Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12584. 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 08-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02318 0.70374 -0.70232 C -2.02368 -0.70259 -0.70271 C -1.09471 -1.35482 0.10067 C -0.70332 -0.77101 1.43419 C -0.70293 0.76996 1.43469 C -1.0935 1.35481 0.10133 H -2.61772 1.24929 -1.42818 H -2.61857 -1.24726 -1.42896 H -0.93551 -2.42864 0.00736 H -1.42195 -1.14283 2.19425 H -1.4217 1.14167 2.19467 H -0.93391 2.42868 0.00889 H 0.28848 1.15948 1.74185 H 0.28803 -1.16122 1.74069 C 0.62818 -0.70002 -0.9966 H 0.36748 -1.41589 -1.75274 C 0.62821 0.70081 -0.99587 H 0.36849 1.4172 -1.75193 O 1.69744 1.16491 -0.19817 O 1.69721 -1.16513 -0.19939 C 2.36129 -0.00045 0.35912 H 3.40327 -0.00039 0.01227 H 2.21825 -0.00101 1.44733 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.145 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5075 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1438 calculate D2E/DX2 analytically ! ! R17 R(13,23) 2.271 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0735 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9408 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1503 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1544 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9449 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1472 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1542 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1902 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6891 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 95.6161 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8043 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 97.2244 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 98.0299 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8082 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9315 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9041 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5651 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.59 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7646 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8064 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5664 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5898 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9307 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9048 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7654 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.179 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.683 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.6411 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8011 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.2533 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.0253 calculate D2E/DX2 analytically ! ! A31 A(5,13,23) 122.9868 calculate D2E/DX2 analytically ! ! A32 A(4,14,23) 122.9896 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 87.804 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.7586 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 102.6317 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8585 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.213 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2089 calculate D2E/DX2 analytically ! ! A39 A(6,17,15) 107.7776 calculate D2E/DX2 analytically ! ! A40 A(6,17,18) 87.8553 calculate D2E/DX2 analytically ! ! A41 A(6,17,19) 102.6316 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8358 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2013 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.2018 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4014 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2073 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7407 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2051 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7393 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(13,23,14) 61.4515 calculate D2E/DX2 analytically ! ! A54 A(13,23,21) 103.8309 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 103.8331 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0103 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.161 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1768 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0054 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.3125 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2814 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.4703 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6247 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7814 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.5924 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.2861 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.252 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -66.4498 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6465 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.8154 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 103.6176 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.606 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.5864 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5244 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5621 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2455 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.6438 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 67.2227 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -171.5849 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) -56.6956 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -75.2817 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) 58.2625 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,20) 173.4651 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 163.2648 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,17) -63.1909 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,20) 52.0116 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) 46.8449 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,17) -179.6109 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,20) -64.4083 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0237 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.2346 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.5626 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.2831 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0249 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.178 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.5158 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.226 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0231 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,23) 98.67 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,23) -26.5299 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,23) -145.0694 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.6471 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5743 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -67.2263 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.5453 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.2333 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 171.5812 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5645 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -45.6569 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 56.691 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,23) 26.568 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,23) -98.63 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,23) 145.1095 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,15) -58.2624 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,18) 75.2829 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,19) -173.4639 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,15) 63.1904 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,18) -163.2643 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,19) -52.0111 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,15) 179.6125 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,18) -46.8422 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,19) 64.411 calculate D2E/DX2 analytically ! ! D68 D(5,13,23,14) -29.1348 calculate D2E/DX2 analytically ! ! D69 D(5,13,23,21) 69.2821 calculate D2E/DX2 analytically ! ! D70 D(4,14,23,13) 29.118 calculate D2E/DX2 analytically ! ! D71 D(4,14,23,21) -69.2951 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,6) -0.0003 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -103.5502 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) 110.7833 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,6) 103.4687 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0811 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -145.7477 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,6) -110.7783 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 145.6719 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) 0.0053 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) -112.0749 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 155.3539 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 2.0723 calculate D2E/DX2 analytically ! ! D84 D(6,17,19,21) 112.0848 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -2.0808 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -155.2904 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 3.2868 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 119.5075 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -113.8261 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -3.2836 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -119.5057 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 113.8303 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,13) 26.1407 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) 89.6373 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,13) -89.6458 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) -26.1493 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,13) 148.2494 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) -148.254 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 -2.023179 0.703740 -0.702323 2 6 0 -2.023683 -0.702586 -0.702713 3 6 0 -1.094708 -1.354817 0.100670 4 6 0 -0.703315 -0.771005 1.434185 5 6 0 -0.702932 0.769961 1.434687 6 6 0 -1.093501 1.354812 0.101333 7 1 0 -2.617720 1.249289 -1.428175 8 1 0 -2.618573 -1.247262 -1.428957 9 1 0 -0.935511 -2.428642 0.007364 10 1 0 -1.421950 -1.142832 2.194251 11 1 0 -1.421702 1.141672 2.194673 12 1 0 -0.933911 2.428678 0.008888 13 1 0 0.288481 1.159478 1.741846 14 1 0 0.288033 -1.161220 1.740691 15 6 0 0.628184 -0.700021 -0.996601 16 1 0 0.367480 -1.415894 -1.752741 17 6 0 0.628205 0.700813 -0.995867 18 1 0 0.368488 1.417203 -1.751930 19 8 0 1.697444 1.164913 -0.198169 20 8 0 1.697207 -1.165133 -0.199386 21 6 0 2.361290 -0.000447 0.359118 22 1 0 3.403266 -0.000391 0.012270 23 1 0 2.218253 -0.001012 1.447327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406326 0.000000 3 C 2.396771 1.390620 0.000000 4 C 2.912315 2.512844 1.507411 0.000000 5 C 2.512817 2.912260 2.539246 1.540966 0.000000 6 C 1.390704 2.396793 2.709629 2.539259 1.507457 7 H 1.085340 2.165408 3.382056 3.992448 3.477376 8 H 2.165387 1.085355 2.161826 3.477444 3.992409 9 H 3.390943 2.160462 1.089564 2.199430 3.510328 10 H 3.487326 2.991371 2.129579 1.110131 2.180069 11 H 2.991011 3.486906 3.274787 2.180081 1.110125 12 H 2.160495 3.390987 3.788022 3.510359 2.199454 13 H 3.394913 3.845680 3.305805 2.192049 1.108589 14 H 3.845529 3.394790 2.153862 1.108596 2.192056 15 C 3.014444 2.668103 2.145022 2.772481 3.137496 16 H 3.363254 2.707218 2.361537 3.423300 4.010417 17 C 2.667586 3.014627 2.897661 3.137570 2.772057 18 H 2.707540 3.364052 3.641039 4.011028 3.423652 19 O 3.782841 4.193913 3.772858 3.489413 2.929848 20 O 4.193674 3.783161 2.814392 2.930255 3.489334 21 C 4.565753 4.566013 3.720892 3.337863 3.337639 22 H 5.518401 5.518700 4.698303 4.413581 4.413340 23 H 4.807017 4.807172 3.823870 3.021361 3.021238 6 7 8 9 10 6 C 0.000000 7 H 2.161891 0.000000 8 H 3.382074 2.496551 0.000000 9 H 3.787917 4.291594 2.508261 0.000000 10 H 3.275120 4.502675 3.817126 2.583100 0.000000 11 H 2.129605 3.816683 4.502244 4.215192 2.284504 12 H 1.089589 2.508251 4.291622 4.857321 4.215409 13 H 2.153906 4.301523 4.929234 4.169075 2.903597 14 H 3.305533 4.929063 4.301445 2.471405 1.769208 15 C 2.896894 3.810769 3.320818 2.537956 3.818464 16 H 3.639899 4.014967 3.008286 2.412761 4.342277 17 C 2.143790 3.320203 3.811054 3.639391 4.216517 18 H 2.361332 3.008397 4.015746 4.425613 5.033070 19 O 2.813385 4.487836 5.095236 4.459634 4.558506 20 O 3.772082 5.094895 4.488268 2.927525 3.931811 21 C 3.720049 5.435697 5.436064 4.109593 4.357254 22 H 4.697384 6.315762 6.316199 4.972063 5.417465 23 H 3.823307 5.763541 5.763769 4.232388 3.887509 11 12 13 14 15 11 H 0.000000 12 H 2.583018 0.000000 13 H 1.769208 2.471488 0.000000 14 H 2.903895 4.168892 2.320698 0.000000 15 C 4.216408 3.638668 3.327496 2.796636 0.000000 16 H 5.032335 4.424668 4.341765 3.503604 1.073400 17 C 3.817856 2.536781 2.796580 3.327406 1.400834 18 H 4.342393 2.412427 3.504182 4.342020 2.262875 19 O 3.931324 2.926432 2.397679 3.340137 2.293205 20 O 4.558559 4.458883 3.340166 2.397850 1.412335 21 C 4.357147 4.108730 2.748436 2.748551 2.308903 22 H 5.417334 4.971065 3.746814 3.746951 3.034532 23 H 3.887612 4.231860 2.271013 2.271100 2.998286 16 17 18 19 20 16 H 0.000000 17 C 2.263025 0.000000 18 H 2.833097 1.073452 0.000000 19 O 3.293336 1.412439 2.060084 0.000000 20 O 2.060089 2.293230 3.293076 2.330046 0.000000 21 C 3.230900 2.308968 3.230714 1.452351 1.452386 22 H 3.786147 3.034632 3.785743 2.076547 2.076550 23 H 3.958243 2.998334 3.958309 2.082854 2.082866 21 22 23 21 C 0.000000 22 H 1.098188 0.000000 23 H 1.097569 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023179 0.703740 -0.702323 2 6 0 -2.023683 -0.702586 -0.702713 3 6 0 -1.094708 -1.354817 0.100670 4 6 0 -0.703315 -0.771005 1.434185 5 6 0 -0.702932 0.769961 1.434687 6 6 0 -1.093501 1.354812 0.101333 7 1 0 -2.617720 1.249289 -1.428175 8 1 0 -2.618573 -1.247262 -1.428957 9 1 0 -0.935511 -2.428642 0.007364 10 1 0 -1.421950 -1.142832 2.194251 11 1 0 -1.421702 1.141672 2.194673 12 1 0 -0.933911 2.428678 0.008888 13 1 0 0.288481 1.159478 1.741846 14 1 0 0.288033 -1.161220 1.740691 15 6 0 0.628184 -0.700021 -0.996601 16 1 0 0.367480 -1.415894 -1.752741 17 6 0 0.628205 0.700813 -0.995867 18 1 0 0.368488 1.417203 -1.751930 19 8 0 1.697444 1.164913 -0.198169 20 8 0 1.697207 -1.165133 -0.199386 21 6 0 2.361290 -0.000447 0.359118 22 1 0 3.403266 -0.000391 0.012270 23 1 0 2.218253 -0.001012 1.447327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000458 1.0978346 1.0232105 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4962617272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481861701 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 62 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.34D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17045 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12598 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32790 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01481 1.02673 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09869 1.12961 1.18743 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23678 1.28180 1.29234 Alpha virt. eigenvalues -- 1.37840 1.37968 1.42828 1.44451 1.45099 Alpha virt. eigenvalues -- 1.48260 1.50283 1.51874 1.53107 1.62213 Alpha virt. eigenvalues -- 1.64712 1.66557 1.71389 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86277 1.89941 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00540 2.02755 2.03241 2.05750 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15878 2.16380 2.21806 2.24013 Alpha virt. eigenvalues -- 2.25828 2.27021 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40983 2.41150 2.44513 2.45769 Alpha virt. eigenvalues -- 2.48410 2.52544 2.54765 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67332 2.69129 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14538 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37385 4.41239 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67793 4.94102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926934 0.551184 -0.044515 -0.030723 -0.021549 0.511245 2 C 0.551184 4.926491 0.511441 -0.021570 -0.030721 -0.044468 3 C -0.044515 0.511441 5.029709 0.375318 -0.035375 -0.023854 4 C -0.030723 -0.021570 0.375318 5.061464 0.339180 -0.035363 5 C -0.021549 -0.030721 -0.035375 0.339180 5.061548 0.375270 6 C 0.511245 -0.044468 -0.023854 -0.035363 0.375270 5.029810 7 H 0.368708 -0.050664 0.006254 -0.000187 0.005455 -0.053714 8 H -0.050681 0.368701 -0.053715 0.005456 -0.000188 0.006255 9 H 0.007152 -0.041434 0.363146 -0.050003 0.005445 0.000206 10 H 0.002112 -0.006112 -0.038356 0.372532 -0.032929 0.002052 11 H -0.006115 0.002116 0.002045 -0.032915 0.372516 -0.038338 12 H -0.041425 0.007152 0.000207 0.005444 -0.049995 0.363140 13 H 0.003920 0.000942 0.001755 -0.030484 0.352027 -0.034010 14 H 0.000944 0.003917 -0.034007 0.352018 -0.030479 0.001750 15 C -0.033028 -0.034380 0.159076 -0.009627 -0.018656 -0.011964 16 H 0.002525 -0.006341 -0.031302 0.001364 0.000293 0.001796 17 C -0.034532 -0.032975 -0.011944 -0.018622 -0.009686 0.159248 18 H -0.006350 0.002516 0.001797 0.000291 0.001372 -0.031369 19 O 0.001076 0.000992 -0.000631 0.001085 -0.007169 -0.021095 20 O 0.000994 0.001069 -0.021064 -0.007166 0.001090 -0.000632 21 C -0.000148 -0.000148 0.000315 -0.000422 -0.000418 0.000315 22 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 23 H -0.000070 -0.000070 0.000908 0.000556 0.000553 0.000910 7 8 9 10 11 12 1 C 0.368708 -0.050681 0.007152 0.002112 -0.006115 -0.041425 2 C -0.050664 0.368701 -0.041434 -0.006112 0.002116 0.007152 3 C 0.006254 -0.053715 0.363146 -0.038356 0.002045 0.000207 4 C -0.000187 0.005456 -0.050003 0.372532 -0.032915 0.005444 5 C 0.005455 -0.000188 0.005445 -0.032929 0.372516 -0.049995 6 C -0.053714 0.006255 0.000206 0.002052 -0.038338 0.363140 7 H 0.622230 -0.007451 -0.000136 0.000006 -0.000043 -0.007465 8 H -0.007451 0.622249 -0.007466 -0.000043 0.000006 -0.000136 9 H -0.000136 -0.007466 0.610281 -0.000810 -0.000125 -0.000004 10 H 0.000006 -0.000043 -0.000810 0.604340 -0.013179 -0.000125 11 H -0.000043 0.000006 -0.000125 -0.013179 0.604310 -0.000812 12 H -0.007465 -0.000136 -0.000004 -0.000125 -0.000812 0.610283 13 H -0.000192 0.000016 -0.000175 0.004662 -0.040767 -0.000702 14 H 0.000016 -0.000192 -0.000703 -0.040782 0.004663 -0.000175 15 C -0.000002 0.001183 -0.014265 0.002673 0.000377 0.001874 16 H 0.000003 0.000552 -0.001366 -0.000098 0.000006 -0.000049 17 C 0.001183 -0.000001 0.001866 0.000377 0.002677 -0.014300 18 H 0.000554 0.000003 -0.000049 0.000006 -0.000098 -0.001376 19 O -0.000032 0.000002 -0.000023 -0.000035 0.000097 0.001401 20 O 0.000002 -0.000032 0.001399 0.000097 -0.000035 -0.000023 21 C 0.000000 0.000000 -0.000093 -0.000022 -0.000022 -0.000094 22 H 0.000000 0.000000 0.000001 -0.000002 -0.000002 0.000001 23 H 0.000000 0.000000 0.000011 0.000047 0.000046 0.000011 13 14 15 16 17 18 1 C 0.003920 0.000944 -0.033028 0.002525 -0.034532 -0.006350 2 C 0.000942 0.003917 -0.034380 -0.006341 -0.032975 0.002516 3 C 0.001755 -0.034007 0.159076 -0.031302 -0.011944 0.001797 4 C -0.030484 0.352018 -0.009627 0.001364 -0.018622 0.000291 5 C 0.352027 -0.030479 -0.018656 0.000293 -0.009686 0.001372 6 C -0.034010 0.001750 -0.011964 0.001796 0.159248 -0.031369 7 H -0.000192 0.000016 -0.000002 0.000003 0.001183 0.000554 8 H 0.000016 -0.000192 0.001183 0.000552 -0.000001 0.000003 9 H -0.000175 -0.000703 -0.014265 -0.001366 0.001866 -0.000049 10 H 0.004662 -0.040782 0.002673 -0.000098 0.000377 0.000006 11 H -0.040767 0.004663 0.000377 0.000006 0.002677 -0.000098 12 H -0.000702 -0.000175 0.001874 -0.000049 -0.014300 -0.001376 13 H 0.608694 -0.014025 0.001401 -0.000069 -0.012444 0.000687 14 H -0.014025 0.608734 -0.012462 0.000686 0.001400 -0.000069 15 C 0.001401 -0.012462 4.956414 0.382442 0.452949 -0.039910 16 H -0.000069 0.000686 0.382442 0.551208 -0.039912 -0.001044 17 C -0.012444 0.001400 0.452949 -0.039912 4.956564 0.382453 18 H 0.000687 -0.000069 -0.039910 -0.001044 0.382453 0.551321 19 O 0.016353 -0.000046 -0.032235 0.002416 0.209123 -0.037960 20 O -0.000047 0.016358 0.209203 -0.037950 -0.032251 0.002415 21 C -0.000781 -0.000778 -0.052118 0.005573 -0.052130 0.005571 22 H 0.000316 0.000316 0.003053 0.000110 0.003054 0.000111 23 H -0.001631 -0.001635 0.005198 -0.000368 0.005197 -0.000368 19 20 21 22 23 1 C 0.001076 0.000994 -0.000148 0.000013 -0.000070 2 C 0.000992 0.001069 -0.000148 0.000013 -0.000070 3 C -0.000631 -0.021064 0.000315 -0.000132 0.000908 4 C 0.001085 -0.007166 -0.000422 0.000098 0.000556 5 C -0.007169 0.001090 -0.000418 0.000098 0.000553 6 C -0.021095 -0.000632 0.000315 -0.000132 0.000910 7 H -0.000032 0.000002 0.000000 0.000000 0.000000 8 H 0.000002 -0.000032 0.000000 0.000000 0.000000 9 H -0.000023 0.001399 -0.000093 0.000001 0.000011 10 H -0.000035 0.000097 -0.000022 -0.000002 0.000047 11 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 12 H 0.001401 -0.000023 -0.000094 0.000001 0.000011 13 H 0.016353 -0.000047 -0.000781 0.000316 -0.001631 14 H -0.000046 0.016358 -0.000778 0.000316 -0.001635 15 C -0.032235 0.209203 -0.052118 0.003053 0.005198 16 H 0.002416 -0.037950 0.005573 0.000110 -0.000368 17 C 0.209123 -0.032251 -0.052130 0.003054 0.005197 18 H -0.037960 0.002415 0.005571 0.000111 -0.000368 19 O 8.238578 -0.040237 0.246449 -0.037520 -0.047747 20 O -0.040237 8.238421 0.246424 -0.037520 -0.047735 21 C 0.246449 0.246424 4.680549 0.364832 0.357224 22 H -0.037520 -0.037520 0.364832 0.610354 -0.062046 23 H -0.047747 -0.047735 0.357224 -0.062046 0.641520 Mulliken charges: 1 1 C -0.107670 2 C -0.107652 3 C -0.157076 4 C -0.277723 5 C -0.277681 6 C -0.157055 7 H 0.115476 8 H 0.115482 9 H 0.127146 10 H 0.143586 11 H 0.143591 12 H 0.127167 13 H 0.144554 14 H 0.144550 15 C 0.082805 16 H 0.169524 17 C 0.082707 18 H 0.169496 19 O -0.492843 20 O -0.492779 21 C 0.199923 22 H 0.154985 23 H 0.149489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007806 2 C 0.007830 3 C -0.029930 4 C 0.010413 5 C 0.010464 6 C -0.029888 15 C 0.252329 17 C 0.252203 19 O -0.492843 20 O -0.492779 21 C 0.504396 APT charges: 1 1 C -0.484447 2 C -0.484247 3 C -0.592869 4 C -0.861261 5 C -0.861183 6 C -0.592978 7 H 0.584560 8 H 0.584588 9 H 0.460218 10 H 0.546154 11 H 0.546137 12 H 0.460220 13 H 0.334958 14 H 0.334903 15 C -0.365131 16 H 0.517923 17 C -0.365297 18 H 0.518041 19 O -0.345550 20 O -0.345423 21 C -0.539850 22 H 0.630629 23 H 0.319907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100113 2 C 0.100341 3 C -0.132650 4 C 0.019796 5 C 0.019912 6 C -0.132758 15 C 0.152792 17 C 0.152744 19 O -0.345550 20 O -0.345423 21 C 0.410685 Electronic spatial extent (au): = 1390.8230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3100 Y= -0.0002 Z= -0.2097 Tot= 0.3743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8583 YY= -66.1586 ZZ= -61.7285 XY= -0.0007 XZ= 2.6012 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5768 ZZ= 2.8533 XY= -0.0007 XZ= 2.6012 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8762 YYY= 0.0065 ZZZ= -2.9510 XYY= -5.2694 XXY= -0.0090 XXZ= 1.4967 XZZ= 3.9429 YZZ= -0.0024 YYZ= -5.0904 XYZ= -0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5634 YYYY= -454.7161 ZZZZ= -407.1494 XXXY= -0.0146 XXXZ= 19.5304 YYYX= 0.0043 YYYZ= -0.0025 ZZZX= -0.3744 ZZZY= 0.0124 XXYY= -253.5436 XXZZ= -216.4293 YYZZ= -137.9507 XXYZ= -0.0101 YYXZ= 3.5038 ZZXY= 0.0035 N-N= 6.604962617272D+02 E-N=-2.486046524107D+03 KE= 4.958095946264D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.520 -0.016 175.141 1.190 -0.002 128.422 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018782648 -0.018669316 0.000428409 2 6 -0.018764258 0.018703810 0.000413709 3 6 0.019829041 0.001094924 -0.007012975 4 6 0.000892146 -0.008987257 0.012540719 5 6 0.000893162 0.008980088 0.012541654 6 6 0.019807138 -0.001100909 -0.007037856 7 1 0.000351365 0.000821738 -0.002246745 8 1 0.000354643 -0.000820123 -0.002240874 9 1 -0.004469556 -0.000266230 0.000202075 10 1 0.004649634 0.001711277 -0.004542900 11 1 0.004647094 -0.001711208 -0.004549111 12 1 -0.004469841 0.000253560 0.000206133 13 1 -0.008482792 -0.000237379 -0.003088211 14 1 -0.008482964 0.000242326 -0.003085904 15 6 0.001343642 -0.021276808 0.022370119 16 1 0.003600529 0.005363812 -0.009574889 17 6 0.001335312 0.021264992 0.022373084 18 1 0.003590710 -0.005365968 -0.009554117 19 8 0.007539064 -0.017455874 -0.001542766 20 8 0.007538919 0.017446747 -0.001516636 21 6 -0.021048043 0.000014730 -0.021551005 22 1 0.000673250 -0.000005819 0.008314606 23 1 0.007454455 -0.000001113 -0.001846519 ------------------------------------------------------------------- Cartesian Forces: Max 0.022373084 RMS 0.010081185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015343922 RMS 0.003645961 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18886 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27579 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 0.55227 0.55184 0.18644 -0.18642 -0.13888 D82 R20 D73 D75 D8 1 0.13876 -0.13838 0.11770 -0.11766 0.11479 RFO step: Lambda0=4.439126348D-03 Lambda=-1.42270708D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190660 RMS(Int)= 0.00050410 Iteration 2 RMS(Cart)= 0.00052606 RMS(Int)= 0.00021438 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01366 0.00000 -0.00167 -0.00219 2.65538 R2 2.62805 0.01532 0.00000 -0.00361 -0.00385 2.62420 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05459 R4 2.62789 0.01534 0.00000 -0.00354 -0.00379 2.62410 R5 2.05102 0.00172 0.00000 0.00358 0.00358 2.05461 R6 2.84859 0.00305 0.00000 0.00835 0.00848 2.85707 R7 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R8 4.05350 0.00079 0.00000 0.17498 0.17514 4.22865 R9 2.91200 0.00339 0.00000 0.02076 0.02069 2.93269 R10 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R11 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R12 2.84868 0.00305 0.00000 0.00832 0.00845 2.85713 R13 2.09783 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R14 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R15 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R16 4.05118 0.00079 0.00000 0.17528 0.17545 4.22662 R17 4.29159 0.00203 0.00000 0.05764 0.05771 4.34930 R18 4.29176 0.00202 0.00000 0.05759 0.05765 4.34941 R19 2.02843 0.00229 0.00000 0.00380 0.00380 2.03223 R20 2.64719 0.00408 0.00000 -0.01752 -0.01698 2.63022 R21 2.66893 -0.00857 0.00000 -0.02609 -0.02628 2.64264 R22 2.02853 0.00228 0.00000 0.00376 0.00376 2.03229 R23 2.66912 -0.00857 0.00000 -0.02614 -0.02633 2.64279 R24 2.74455 -0.01321 0.00000 -0.03746 -0.03751 2.70704 R25 2.74461 -0.01321 0.00000 -0.03747 -0.03752 2.70709 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07411 -0.00233 0.00000 -0.00115 -0.00142 2.07269 A1 2.05846 -0.00023 0.00000 0.00588 0.00564 2.06410 A2 2.09702 -0.00005 0.00000 -0.00222 -0.00238 2.09464 A3 2.11454 -0.00008 0.00000 -0.00846 -0.00855 2.10599 A4 2.05853 -0.00022 0.00000 0.00589 0.00565 2.06418 A5 2.09696 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A6 2.11454 -0.00009 0.00000 -0.00849 -0.00858 2.10597 A7 2.09771 -0.00051 0.00000 0.00063 0.00113 2.09884 A8 2.10642 -0.00134 0.00000 -0.01239 -0.01281 2.09362 A9 1.66882 0.00668 0.00000 0.03129 0.03107 1.69988 A10 2.00371 0.00024 0.00000 0.01005 0.01000 2.01371 A11 1.69689 -0.00308 0.00000 -0.03393 -0.03400 1.66289 A12 1.71094 0.00004 0.00000 0.00503 0.00553 1.71648 A13 1.96887 -0.00116 0.00000 -0.00095 -0.00132 1.96756 A14 1.88376 0.00038 0.00000 -0.00508 -0.00511 1.87865 A15 1.91819 -0.00015 0.00000 0.00339 0.00377 1.92196 A16 1.91227 0.00039 0.00000 -0.00331 -0.00303 1.90924 A17 1.93016 0.00093 0.00000 0.00725 0.00706 1.93722 A18 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A19 1.96884 -0.00115 0.00000 -0.00093 -0.00129 1.96755 A20 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90927 A21 1.93016 0.00093 0.00000 0.00723 0.00704 1.93720 A22 1.88375 0.00037 0.00000 -0.00511 -0.00515 1.87860 A23 1.91820 -0.00015 0.00000 0.00340 0.00379 1.92199 A24 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A25 2.09752 -0.00051 0.00000 0.00066 0.00116 2.09868 A26 2.10632 -0.00135 0.00000 -0.01236 -0.01278 2.09354 A27 1.66925 0.00669 0.00000 0.03126 0.03103 1.70028 A28 2.00366 0.00024 0.00000 0.01005 0.01000 2.01366 A29 1.69739 -0.00309 0.00000 -0.03401 -0.03408 1.66331 A30 1.71086 0.00004 0.00000 0.00499 0.00549 1.71636 A31 2.14652 -0.00067 0.00000 0.00472 0.00486 2.15138 A32 2.14657 -0.00067 0.00000 0.00472 0.00485 2.15143 A33 1.53247 0.00304 0.00000 0.00506 0.00439 1.53686 A34 1.88074 -0.00064 0.00000 -0.00869 -0.00863 1.87211 A35 1.79126 0.00538 0.00000 0.01992 0.01977 1.81103 A36 2.30137 -0.00511 0.00000 -0.03764 -0.03743 2.26394 A37 1.94103 0.00391 0.00000 0.03389 0.03379 1.97482 A38 1.90606 -0.00242 0.00000 -0.00155 -0.00170 1.90435 A39 1.88107 -0.00063 0.00000 -0.00869 -0.00864 1.87244 A40 1.53336 0.00303 0.00000 0.00488 0.00421 1.53757 A41 1.79126 0.00539 0.00000 0.01994 0.01978 1.81104 A42 2.30097 -0.00510 0.00000 -0.03754 -0.03733 2.26364 A43 1.90592 -0.00243 0.00000 -0.00155 -0.00170 1.90422 A44 1.94084 0.00391 0.00000 0.03389 0.03379 1.97463 A45 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A46 1.87451 0.00011 0.00000 -0.00453 -0.00453 1.86998 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87258 A48 1.88857 0.00115 0.00000 0.01767 0.01731 1.90588 A49 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90547 A50 1.88854 0.00114 0.00000 0.01767 0.01731 1.90585 A51 1.89786 -0.00030 0.00000 0.00782 0.00758 1.90544 A52 2.02283 -0.00537 0.00000 -0.05673 -0.05653 1.96630 A53 1.07253 -0.00008 0.00000 -0.00572 -0.00591 1.06663 A54 1.81219 -0.00011 0.00000 -0.00099 -0.00101 1.81118 A55 1.81223 -0.00011 0.00000 -0.00102 -0.00104 1.81119 D1 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D2 -2.96987 0.00234 0.00000 0.03187 0.03214 -2.93773 D3 2.97014 -0.00234 0.00000 -0.03193 -0.03220 2.93795 D4 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D5 -0.61632 -0.00369 0.00000 0.00950 0.00932 -0.60700 D6 2.95452 0.00061 0.00000 0.01152 0.01123 2.96574 D7 1.16013 -0.00334 0.00000 -0.01120 -0.01151 1.14862 D8 2.69871 -0.00133 0.00000 0.04110 0.04108 2.73979 D9 -0.01364 0.00297 0.00000 0.04311 0.04298 0.02935 D10 -1.80803 -0.00098 0.00000 0.02039 0.02025 -1.78778 D11 0.61586 0.00369 0.00000 -0.00947 -0.00929 0.60657 D12 -2.95400 -0.00062 0.00000 -0.01167 -0.01138 -2.96538 D13 -1.15977 0.00333 0.00000 0.01112 0.01142 -1.14834 D14 -2.69909 0.00134 0.00000 -0.04102 -0.04100 -2.74009 D15 0.01423 -0.00297 0.00000 -0.04322 -0.04309 -0.02886 D16 1.80847 0.00097 0.00000 -0.02043 -0.02028 1.78818 D17 -0.58654 -0.00322 0.00000 0.01122 0.01104 -0.57550 D18 1.52867 -0.00320 0.00000 0.00298 0.00294 1.53161 D19 -2.74932 -0.00349 0.00000 -0.00006 -0.00008 -2.74940 D20 2.95942 0.00120 0.00000 0.01842 0.01827 2.97769 D21 -1.20856 0.00123 0.00000 0.01017 0.01017 -1.19839 D22 0.79663 0.00094 0.00000 0.00713 0.00715 0.80379 D23 1.17326 0.00265 0.00000 0.02743 0.02701 1.20026 D24 -2.99472 0.00267 0.00000 0.01918 0.01891 -2.97582 D25 -0.98953 0.00238 0.00000 0.01614 0.01589 -0.97364 D26 -1.31391 0.00195 0.00000 0.02335 0.02342 -1.29050 D27 1.01687 -0.00249 0.00000 -0.01742 -0.01717 0.99971 D28 3.02754 -0.00299 0.00000 -0.01346 -0.01352 3.01402 D29 2.84951 0.00168 0.00000 0.02272 0.02293 2.87243 D30 -1.10289 -0.00276 0.00000 -0.01805 -0.01766 -1.12055 D31 0.90777 -0.00326 0.00000 -0.01410 -0.01401 0.89376 D32 0.81760 0.00211 0.00000 0.01876 0.01889 0.83649 D33 -3.13480 -0.00234 0.00000 -0.02201 -0.02170 3.12669 D34 -1.12414 -0.00284 0.00000 -0.01805 -0.01805 -1.14219 D35 -0.00041 0.00000 0.00000 0.00004 0.00004 -0.00037 D36 2.09849 -0.00001 0.00000 -0.00935 -0.00940 2.08909 D37 -2.15657 0.00034 0.00000 -0.00918 -0.00933 -2.16590 D38 -2.09934 0.00001 0.00000 0.00940 0.00945 -2.08989 D39 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D40 2.02769 0.00034 0.00000 0.00018 0.00008 2.02777 D41 2.15576 -0.00034 0.00000 0.00923 0.00938 2.16514 D42 -2.02853 -0.00035 0.00000 -0.00015 -0.00005 -2.02858 D43 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00039 D44 1.72212 -0.00041 0.00000 0.02536 0.02538 1.74749 D45 -0.46303 0.00052 0.00000 0.01902 0.01928 -0.44376 D46 -2.53194 -0.00023 0.00000 0.02015 0.02024 -2.51170 D47 0.58725 0.00322 0.00000 -0.01127 -0.01109 0.57616 D48 -2.95963 -0.00120 0.00000 -0.01830 -0.01815 -2.97778 D49 -1.17332 -0.00265 0.00000 -0.02740 -0.02697 -1.20029 D50 -1.52795 0.00320 0.00000 -0.00302 -0.00298 -1.53093 D51 1.20835 -0.00122 0.00000 -0.01004 -0.01004 1.19831 D52 2.99466 -0.00267 0.00000 -0.01914 -0.01886 2.97580 D53 2.75002 0.00349 0.00000 0.00002 0.00003 2.75005 D54 -0.79686 -0.00094 0.00000 -0.00701 -0.00703 -0.80390 D55 0.98945 -0.00238 0.00000 -0.01610 -0.01585 0.97360 D56 0.46370 -0.00052 0.00000 -0.01906 -0.01932 0.44438 D57 -1.72142 0.00040 0.00000 -0.02542 -0.02544 -1.74686 D58 2.53264 0.00023 0.00000 -0.02019 -0.02028 2.51236 D59 -1.01687 0.00248 0.00000 0.01740 0.01715 -0.99972 D60 1.31393 -0.00196 0.00000 -0.02337 -0.02343 1.29050 D61 -3.02752 0.00299 0.00000 0.01344 0.01349 -3.01403 D62 1.10288 0.00276 0.00000 0.01805 0.01765 1.12053 D63 -2.84950 -0.00168 0.00000 -0.02272 -0.02293 -2.87243 D64 -0.90776 0.00327 0.00000 0.01408 0.01399 -0.89377 D65 3.13483 0.00233 0.00000 0.02197 0.02166 -3.12670 D66 -0.81755 -0.00211 0.00000 -0.01880 -0.01892 -0.83647 D67 1.12418 0.00284 0.00000 0.01801 0.01800 1.14219 D68 -0.50850 0.00079 0.00000 0.02370 0.02384 -0.48466 D69 1.20920 0.00071 0.00000 0.02208 0.02218 1.23138 D70 0.50821 -0.00079 0.00000 -0.02369 -0.02383 0.48438 D71 -1.20943 -0.00071 0.00000 -0.02211 -0.02220 -1.23163 D72 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D73 -1.80729 -0.00098 0.00000 0.02208 0.02177 -1.78552 D74 1.93353 0.00478 0.00000 0.01810 0.01785 1.95138 D75 1.80587 0.00098 0.00000 -0.02182 -0.02151 1.78436 D76 -0.00142 0.00000 0.00000 0.00027 0.00027 -0.00115 D77 -2.54378 0.00577 0.00000 -0.00371 -0.00365 -2.54743 D78 -1.93345 -0.00478 0.00000 -0.01810 -0.01785 -1.95129 D79 2.54245 -0.00576 0.00000 0.00399 0.00393 2.54639 D80 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D81 -1.95608 -0.00008 0.00000 0.01348 0.01345 -1.94263 D82 2.71144 -0.00651 0.00000 -0.00821 -0.00847 2.70297 D83 0.03617 0.00082 0.00000 0.01262 0.01254 0.04871 D84 1.95625 0.00009 0.00000 -0.01350 -0.01347 1.94278 D85 -0.03632 -0.00083 0.00000 -0.01264 -0.01256 -0.04887 D86 -2.71033 0.00651 0.00000 0.00802 0.00827 -2.70206 D87 0.05737 0.00153 0.00000 0.02045 0.02049 0.07785 D88 2.08580 0.00575 0.00000 0.05529 0.05561 2.14141 D89 -1.98664 -0.00038 0.00000 0.00155 0.00164 -1.98500 D90 -0.05731 -0.00152 0.00000 -0.02044 -0.02048 -0.07779 D91 -2.08577 -0.00575 0.00000 -0.05528 -0.05560 -2.14137 D92 1.98671 0.00038 0.00000 -0.00154 -0.00164 1.98508 D93 0.45624 0.00258 0.00000 0.01373 0.01388 0.47012 D94 1.56447 0.00246 0.00000 0.00747 0.00742 1.57189 D95 -1.56461 -0.00246 0.00000 -0.00746 -0.00741 -1.57202 D96 -0.45639 -0.00258 0.00000 -0.01372 -0.01387 -0.47026 D97 2.58744 0.00006 0.00000 0.00313 0.00323 2.59067 D98 -2.58752 -0.00006 0.00000 -0.00313 -0.00322 -2.59074 Item Value Threshold Converged? Maximum Force 0.015344 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121744 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.918221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072267 0.703187 -0.677662 2 6 0 -2.072729 -0.701981 -0.678076 3 6 0 -1.135681 -1.360181 0.107395 4 6 0 -0.710123 -0.776467 1.435555 5 6 0 -0.709772 0.775446 1.436066 6 6 0 -1.134578 1.360233 0.108100 7 1 0 -2.656356 1.247449 -1.415713 8 1 0 -2.657159 -1.245399 -1.416490 9 1 0 -0.999900 -2.435975 0.005346 10 1 0 -1.412962 -1.142591 2.201919 11 1 0 -1.412758 1.141405 2.202365 12 1 0 -0.998335 2.436058 0.006896 13 1 0 0.275953 1.169256 1.725045 14 1 0 0.275530 -1.170938 1.723892 15 6 0 0.689422 -0.695567 -1.003734 16 1 0 0.418660 -1.382310 -1.785771 17 6 0 0.689452 0.696283 -1.003031 18 1 0 0.419543 1.383593 -1.784903 19 8 0 1.746885 1.153560 -0.210221 20 8 0 1.746645 -1.153842 -0.211357 21 6 0 2.384076 -0.000466 0.350386 22 1 0 3.445324 -0.000456 0.067165 23 1 0 2.236775 -0.000998 1.437269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405169 0.000000 3 C 2.398124 1.388615 0.000000 4 C 2.917276 2.515885 1.511896 0.000000 5 C 2.515842 2.917197 2.551013 1.551913 0.000000 6 C 1.388665 2.398108 2.720414 2.551036 1.511929 7 H 1.087244 2.164488 3.381131 4.001723 3.484913 8 H 2.164475 1.087252 2.156454 3.484968 4.001650 9 H 3.386859 2.150526 1.089120 2.209850 3.527657 10 H 3.483327 2.987273 2.123973 1.102426 2.181714 11 H 2.986895 3.482897 3.274692 2.181726 1.102420 12 H 2.150532 3.386856 3.800052 3.527669 2.209847 13 H 3.391808 3.846144 3.317763 2.200451 1.100113 14 H 3.846032 3.391709 2.154157 1.100117 2.200472 15 C 3.112838 2.781289 2.237704 2.813432 3.173995 16 H 3.432481 2.810134 2.449601 3.466719 4.038503 17 C 2.780828 3.112938 2.965333 3.174036 2.813056 18 H 2.810348 3.433090 3.678018 4.038980 3.466964 19 O 3.873921 4.272162 3.837833 3.531356 2.981341 20 O 4.272012 3.874225 2.907229 2.981684 3.531308 21 C 4.627202 4.627414 3.781078 3.369545 3.369367 22 H 5.611924 5.612168 4.778711 4.443245 4.443054 23 H 4.851459 4.851586 3.871615 3.047223 3.047131 6 7 8 9 10 6 C 0.000000 7 H 2.156509 0.000000 8 H 3.381115 2.492849 0.000000 9 H 3.799986 4.281457 2.487086 0.000000 10 H 3.275012 4.510608 3.827724 2.582324 0.000000 11 H 2.123963 3.827306 4.510152 4.218411 2.283996 12 H 1.089130 2.487094 4.281454 4.872034 4.218621 13 H 2.154201 4.297547 4.929802 4.193192 2.902495 14 H 3.317532 4.929673 4.297465 2.486050 1.755084 15 C 2.964703 3.890921 3.416473 2.626989 3.859541 16 H 3.677069 4.063041 3.100932 2.516073 4.394767 17 C 2.236633 3.415922 3.891129 3.698888 4.251271 18 H 2.449347 3.100966 4.063672 4.450721 5.063046 19 O 2.906351 4.566241 5.158071 4.525048 4.590791 20 O 3.837196 5.157818 4.566641 3.038805 3.975820 21 C 3.780361 5.484738 5.485048 4.183545 4.376085 22 H 4.777934 6.402085 6.402454 5.069082 5.428129 23 H 3.871132 5.800074 5.800264 4.295997 3.899809 11 12 13 14 15 11 H 0.000000 12 H 2.582239 0.000000 13 H 1.755094 2.486088 0.000000 14 H 2.902789 4.192997 2.340194 0.000000 15 C 4.251200 3.698239 3.330879 2.799505 0.000000 16 H 5.062456 4.449884 4.342428 3.518935 1.075411 17 C 3.859014 2.625909 2.799479 3.330759 1.391850 18 H 4.394803 2.515672 3.519417 4.342582 2.237403 19 O 3.975433 3.037792 2.430874 3.362881 2.273139 20 O 4.590865 4.524371 3.362941 2.430979 1.398426 21 C 4.376031 4.182743 2.775269 2.775336 2.277862 22 H 5.428065 5.068169 3.763204 3.763292 3.037269 23 H 3.899943 4.295480 2.301550 2.301607 2.972410 16 17 18 19 20 16 H 0.000000 17 C 2.237534 0.000000 18 H 2.765904 1.075440 0.000000 19 O 3.267594 1.398504 2.072287 0.000000 20 O 2.072322 2.273184 3.267388 2.307402 0.000000 21 C 3.214890 2.277926 3.214727 1.432504 1.432533 22 H 3.808358 3.037366 3.808031 2.072050 2.072049 23 H 3.949880 2.972452 3.949914 2.070560 2.070567 21 22 23 21 C 0.000000 22 H 1.098391 0.000000 23 H 1.096819 1.826957 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067793 0.703088 -0.708074 2 6 0 -2.068192 -0.702081 -0.708457 3 6 0 -1.142526 -1.360222 0.090445 4 6 0 -0.736163 -0.776456 1.424580 5 6 0 -0.735882 0.775457 1.425055 6 6 0 -1.141544 1.360192 0.091093 7 1 0 -2.641214 1.247307 -1.454474 8 1 0 -2.641905 -1.245541 -1.455196 9 1 0 -1.005246 -2.436013 -0.009610 10 1 0 -1.449951 -1.142589 2.180752 11 1 0 -1.449846 1.141407 2.181141 12 1 0 -1.003902 2.436020 -0.008166 13 1 0 0.245563 1.169314 1.728190 14 1 0 0.245251 -1.170879 1.727092 15 6 0 0.698362 -0.695562 -0.994303 16 1 0 0.438918 -1.382336 -1.780140 17 6 0 0.698326 0.696288 -0.993636 18 1 0 0.439677 1.383567 -1.779333 19 8 0 1.744213 1.153629 -0.185693 20 8 0 1.744083 -1.153774 -0.186771 21 6 0 2.373311 -0.000357 0.384063 22 1 0 3.438528 -0.000311 0.116155 23 1 0 2.210373 -0.000866 1.468712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063291 1.0592461 0.9899938 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3041107185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000015 0.006236 -0.000018 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486812459 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008270606 -0.006047878 0.001195991 2 6 -0.008263224 0.006059173 0.001190961 3 6 0.008661300 0.000589601 -0.003668893 4 6 -0.000207029 -0.002880614 0.004859740 5 6 -0.000205154 0.002876748 0.004859856 6 6 0.008647421 -0.000587350 -0.003673472 7 1 0.000581809 0.000240157 -0.001148320 8 1 0.000582544 -0.000239840 -0.001145824 9 1 -0.002392110 -0.000229436 0.000482719 10 1 0.001508579 0.000582046 -0.001407971 11 1 0.001507434 -0.000582845 -0.001410028 12 1 -0.002389669 0.000225249 0.000483866 13 1 -0.003326449 0.000542035 -0.001799306 14 1 -0.003325867 -0.000538188 -0.001798488 15 6 -0.000825916 -0.009578983 0.009127279 16 1 0.001643532 0.002792540 -0.004261315 17 6 -0.000813668 0.009569677 0.009124083 18 1 0.001630199 -0.002791762 -0.004251584 19 8 0.004066321 -0.005752155 -0.001404814 20 8 0.004062873 0.005750384 -0.001395176 21 6 -0.007255611 0.000005326 -0.007838637 22 1 0.000424361 -0.000002385 0.003742122 23 1 0.003958931 -0.000001502 0.000137210 ------------------------------------------------------------------- Cartesian Forces: Max 0.009578983 RMS 0.004106321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764660 RMS 0.001410074 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18899 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29837 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40997 0.43291 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 0.55598 0.55558 0.18265 -0.18264 -0.14315 D82 R20 D73 D75 D8 1 0.14307 -0.13454 0.11441 -0.11439 0.11015 RFO step: Lambda0=7.688447489D-04 Lambda=-3.69308005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753641 RMS(Int)= 0.00035380 Iteration 2 RMS(Cart)= 0.00034764 RMS(Int)= 0.00016675 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65538 -0.00454 0.00000 0.00383 0.00356 2.65894 R2 2.62420 0.00576 0.00000 -0.00479 -0.00492 2.61928 R3 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R4 2.62410 0.00576 0.00000 -0.00471 -0.00484 2.61927 R5 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R6 2.85707 0.00125 0.00000 0.00511 0.00516 2.86223 R7 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R8 4.22865 0.00083 0.00000 0.12789 0.12803 4.35668 R9 2.93269 0.00133 0.00000 0.01206 0.01198 2.94467 R10 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R11 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R12 2.85713 0.00125 0.00000 0.00506 0.00511 2.86224 R13 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R15 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R16 4.22662 0.00084 0.00000 0.12900 0.12914 4.35576 R17 4.34930 0.00153 0.00000 0.07397 0.07397 4.42327 R18 4.34941 0.00153 0.00000 0.07382 0.07381 4.42322 R19 2.03223 0.00090 0.00000 0.00293 0.00293 2.03517 R20 2.63022 0.00242 0.00000 -0.00817 -0.00775 2.62246 R21 2.64264 -0.00220 0.00000 -0.01141 -0.01141 2.63123 R22 2.03229 0.00090 0.00000 0.00288 0.00288 2.03517 R23 2.64279 -0.00220 0.00000 -0.01152 -0.01152 2.63127 R24 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R25 2.70709 -0.00402 0.00000 -0.01498 -0.01510 2.69200 R26 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07597 R27 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06410 -0.00015 0.00000 0.00349 0.00336 2.06746 A2 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09080 A3 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A4 2.06418 -0.00014 0.00000 0.00344 0.00331 2.06749 A5 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A6 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A7 2.09884 -0.00030 0.00000 0.00091 0.00115 2.09999 A8 2.09362 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A9 1.69988 0.00292 0.00000 0.02271 0.02259 1.72247 A10 2.01371 0.00020 0.00000 0.00480 0.00491 2.01862 A11 1.66289 -0.00130 0.00000 -0.02526 -0.02522 1.63767 A12 1.71648 0.00018 0.00000 0.01637 0.01660 1.73308 A13 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A14 1.87865 0.00009 0.00000 -0.00033 -0.00036 1.87828 A15 1.92196 -0.00001 0.00000 -0.00741 -0.00716 1.91480 A16 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A17 1.93722 0.00030 0.00000 0.01025 0.01011 1.94734 A18 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A19 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A20 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90709 A21 1.93720 0.00030 0.00000 0.01025 0.01012 1.94732 A22 1.87860 0.00009 0.00000 -0.00033 -0.00037 1.87823 A23 1.92199 -0.00001 0.00000 -0.00740 -0.00715 1.91484 A24 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A25 2.09868 -0.00030 0.00000 0.00100 0.00123 2.09991 A26 2.09354 -0.00069 0.00000 -0.01166 -0.01208 2.08146 A27 1.70028 0.00292 0.00000 0.02250 0.02237 1.72265 A28 2.01366 0.00020 0.00000 0.00484 0.00494 2.01860 A29 1.66331 -0.00130 0.00000 -0.02546 -0.02542 1.63789 A30 1.71636 0.00018 0.00000 0.01632 0.01655 1.73290 A31 2.15138 0.00000 0.00000 0.00511 0.00494 2.15632 A32 2.15143 0.00000 0.00000 0.00514 0.00496 2.15639 A33 1.53686 0.00144 0.00000 0.00857 0.00808 1.54495 A34 1.87211 -0.00033 0.00000 -0.00644 -0.00642 1.86569 A35 1.81103 0.00234 0.00000 0.03138 0.03131 1.84234 A36 2.26394 -0.00235 0.00000 -0.03664 -0.03646 2.22748 A37 1.97482 0.00161 0.00000 0.02144 0.02095 1.99577 A38 1.90435 -0.00096 0.00000 -0.00068 -0.00092 1.90343 A39 1.87244 -0.00033 0.00000 -0.00663 -0.00662 1.86582 A40 1.53757 0.00144 0.00000 0.00808 0.00758 1.54515 A41 1.81104 0.00234 0.00000 0.03133 0.03126 1.84230 A42 2.26364 -0.00235 0.00000 -0.03642 -0.03624 2.22739 A43 1.90422 -0.00096 0.00000 -0.00059 -0.00082 1.90340 A44 1.97463 0.00161 0.00000 0.02154 0.02107 1.99570 A45 1.87001 0.00008 0.00000 -0.00302 -0.00318 1.86684 A46 1.86998 0.00008 0.00000 -0.00300 -0.00315 1.86683 A47 1.87258 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90547 -0.00011 0.00000 0.01089 0.01094 1.91640 A50 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A51 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A52 1.96630 -0.00221 0.00000 -0.04334 -0.04330 1.92300 A53 1.06663 -0.00019 0.00000 -0.00783 -0.00792 1.05871 A54 1.81118 -0.00015 0.00000 -0.00276 -0.00275 1.80843 A55 1.81119 -0.00015 0.00000 -0.00282 -0.00281 1.80838 D1 0.00017 0.00000 0.00000 -0.00012 -0.00012 0.00005 D2 -2.93773 0.00118 0.00000 0.03705 0.03721 -2.90052 D3 2.93795 -0.00118 0.00000 -0.03725 -0.03741 2.90054 D4 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D5 -0.60700 -0.00163 0.00000 0.00778 0.00766 -0.59934 D6 2.96574 0.00042 0.00000 0.02204 0.02175 2.98750 D7 1.14862 -0.00144 0.00000 -0.00819 -0.00831 1.14031 D8 2.73979 -0.00045 0.00000 0.04478 0.04476 2.78455 D9 0.02935 0.00160 0.00000 0.05904 0.05886 0.08820 D10 -1.78778 -0.00026 0.00000 0.02881 0.02880 -1.75898 D11 0.60657 0.00163 0.00000 -0.00754 -0.00742 0.59915 D12 -2.96538 -0.00042 0.00000 -0.02232 -0.02204 -2.98742 D13 -1.14834 0.00143 0.00000 0.00809 0.00820 -1.14014 D14 -2.74009 0.00045 0.00000 -0.04458 -0.04456 -2.78465 D15 -0.02886 -0.00160 0.00000 -0.05937 -0.05918 -0.08804 D16 1.78818 0.00025 0.00000 -0.02895 -0.02894 1.75924 D17 -0.57550 -0.00147 0.00000 0.00827 0.00815 -0.56735 D18 1.53161 -0.00147 0.00000 0.00507 0.00502 1.53663 D19 -2.74940 -0.00157 0.00000 0.00059 0.00060 -2.74879 D20 2.97769 0.00069 0.00000 0.02627 0.02626 3.00395 D21 -1.19839 0.00070 0.00000 0.02308 0.02314 -1.17526 D22 0.80379 0.00059 0.00000 0.01859 0.01872 0.82251 D23 1.20026 0.00110 0.00000 0.01968 0.01946 1.21972 D24 -2.97582 0.00111 0.00000 0.01648 0.01633 -2.95948 D25 -0.97364 0.00100 0.00000 0.01200 0.01192 -0.96172 D26 -1.29050 0.00100 0.00000 0.02567 0.02572 -1.26478 D27 0.99971 -0.00104 0.00000 -0.01177 -0.01163 0.98808 D28 3.01402 -0.00118 0.00000 -0.00078 -0.00086 3.01315 D29 2.87243 0.00103 0.00000 0.02574 0.02589 2.89832 D30 -1.12055 -0.00101 0.00000 -0.01169 -0.01146 -1.13200 D31 0.89376 -0.00115 0.00000 -0.00071 -0.00069 0.89307 D32 0.83649 0.00107 0.00000 0.02323 0.02347 0.85996 D33 3.12669 -0.00097 0.00000 -0.01420 -0.01387 3.11282 D34 -1.14219 -0.00112 0.00000 -0.00322 -0.00311 -1.14530 D35 -0.00037 0.00000 0.00000 0.00014 0.00015 -0.00023 D36 2.08909 -0.00004 0.00000 -0.00195 -0.00199 2.08710 D37 -2.16590 0.00007 0.00000 0.00212 0.00204 -2.16387 D38 -2.08989 0.00004 0.00000 0.00223 0.00227 -2.08762 D39 -0.00042 0.00000 0.00000 0.00013 0.00013 -0.00029 D40 2.02777 0.00011 0.00000 0.00420 0.00416 2.03193 D41 2.16514 -0.00007 0.00000 -0.00187 -0.00178 2.16336 D42 -2.02858 -0.00011 0.00000 -0.00396 -0.00392 -2.03249 D43 -0.00039 0.00000 0.00000 0.00011 0.00011 -0.00027 D44 1.74749 0.00017 0.00000 0.02722 0.02726 1.77475 D45 -0.44376 0.00046 0.00000 0.02540 0.02563 -0.41813 D46 -2.51170 0.00020 0.00000 0.02300 0.02311 -2.48859 D47 0.57616 0.00147 0.00000 -0.00854 -0.00842 0.56774 D48 -2.97778 -0.00069 0.00000 -0.02604 -0.02603 -3.00381 D49 -1.20029 -0.00110 0.00000 -0.01959 -0.01937 -1.21966 D50 -1.53093 0.00147 0.00000 -0.00533 -0.00528 -1.53621 D51 1.19831 -0.00070 0.00000 -0.02283 -0.02289 1.17542 D52 2.97580 -0.00111 0.00000 -0.01638 -0.01623 2.95957 D53 2.75005 0.00157 0.00000 -0.00084 -0.00085 2.74920 D54 -0.80390 -0.00059 0.00000 -0.01833 -0.01846 -0.82236 D55 0.97360 -0.00100 0.00000 -0.01189 -0.01180 0.96179 D56 0.44438 -0.00046 0.00000 -0.02562 -0.02584 0.41854 D57 -1.74686 -0.00017 0.00000 -0.02747 -0.02750 -1.77437 D58 2.51236 -0.00020 0.00000 -0.02323 -0.02334 2.48901 D59 -0.99972 0.00104 0.00000 0.01174 0.01160 -0.98813 D60 1.29050 -0.00100 0.00000 -0.02571 -0.02576 1.26474 D61 -3.01403 0.00118 0.00000 0.00074 0.00082 -3.01320 D62 1.12053 0.00101 0.00000 0.01167 0.01143 1.13196 D63 -2.87243 -0.00103 0.00000 -0.02578 -0.02593 -2.89836 D64 -0.89377 0.00115 0.00000 0.00067 0.00066 -0.89312 D65 -3.12670 0.00097 0.00000 0.01417 0.01384 -3.11286 D66 -0.83647 -0.00107 0.00000 -0.02328 -0.02352 -0.85999 D67 1.14219 0.00111 0.00000 0.00317 0.00306 1.14525 D68 -0.48466 0.00060 0.00000 0.03156 0.03155 -0.45311 D69 1.23138 0.00048 0.00000 0.02844 0.02844 1.25981 D70 0.48438 -0.00060 0.00000 -0.03146 -0.03145 0.45293 D71 -1.23163 -0.00048 0.00000 -0.02844 -0.02844 -1.26007 D72 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D73 -1.78552 -0.00053 0.00000 0.01304 0.01300 -1.77252 D74 1.95138 0.00209 0.00000 0.03277 0.03259 1.98397 D75 1.78436 0.00053 0.00000 -0.01221 -0.01217 1.77219 D76 -0.00115 0.00000 0.00000 0.00082 0.00081 -0.00034 D77 -2.54743 0.00262 0.00000 0.02054 0.02040 -2.52703 D78 -1.95129 -0.00209 0.00000 -0.03284 -0.03266 -1.98395 D79 2.54639 -0.00262 0.00000 -0.01981 -0.01968 2.52671 D80 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D81 -1.94263 0.00021 0.00000 0.01917 0.01909 -1.92353 D82 2.70297 -0.00289 0.00000 -0.01029 -0.01081 2.69216 D83 0.04871 0.00057 0.00000 0.02689 0.02691 0.07562 D84 1.94278 -0.00021 0.00000 -0.01923 -0.01916 1.92362 D85 -0.04887 -0.00057 0.00000 -0.02675 -0.02677 -0.07564 D86 -2.70206 0.00289 0.00000 0.00968 0.01019 -2.69187 D87 0.07785 0.00102 0.00000 0.04299 0.04316 0.12101 D88 2.14141 0.00278 0.00000 0.06247 0.06253 2.20394 D89 -1.98500 0.00028 0.00000 0.02232 0.02234 -1.96265 D90 -0.07779 -0.00102 0.00000 -0.04305 -0.04322 -0.12101 D91 -2.14137 -0.00278 0.00000 -0.06250 -0.06257 -2.20394 D92 1.98508 -0.00028 0.00000 -0.02238 -0.02241 1.96267 D93 0.47012 0.00106 0.00000 0.01268 0.01273 0.48285 D94 1.57189 0.00082 0.00000 0.00369 0.00367 1.57555 D95 -1.57202 -0.00082 0.00000 -0.00362 -0.00359 -1.57562 D96 -0.47026 -0.00106 0.00000 -0.01262 -0.01266 -0.48291 D97 2.59067 0.00012 0.00000 0.00451 0.00455 2.59522 D98 -2.59074 -0.00012 0.00000 -0.00448 -0.00452 -2.59526 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118050 0.001800 NO RMS Displacement 0.027495 0.001200 NO Predicted change in Energy=-1.625262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111388 0.704159 -0.658261 2 6 0 -2.111777 -0.702893 -0.658727 3 6 0 -1.170402 -1.363900 0.114601 4 6 0 -0.721321 -0.779594 1.437855 5 6 0 -0.721028 0.778660 1.438413 6 6 0 -1.169588 1.364096 0.115474 7 1 0 -2.676742 1.245306 -1.414463 8 1 0 -2.677456 -1.243227 -1.415268 9 1 0 -1.062183 -2.442902 0.014580 10 1 0 -1.410850 -1.142356 2.212731 11 1 0 -1.410642 1.141127 2.213350 12 1 0 -1.060805 2.443113 0.016231 13 1 0 0.262123 1.181232 1.706314 14 1 0 0.261745 -1.182746 1.705195 15 6 0 0.731324 -0.693611 -1.003106 16 1 0 0.454766 -1.350717 -1.810309 17 6 0 0.731494 0.694137 -1.002525 18 1 0 0.455349 1.351914 -1.809328 19 8 0 1.797978 1.148307 -0.231070 20 8 0 1.797659 -1.148724 -0.232036 21 6 0 2.415242 -0.000529 0.342041 22 1 0 3.488906 -0.000585 0.109499 23 1 0 2.263242 -0.000972 1.429248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407053 0.000000 3 C 2.399925 1.386056 0.000000 4 C 2.920191 2.516924 1.514625 0.000000 5 C 2.516882 2.920133 2.558316 1.558255 0.000000 6 C 1.386063 2.399907 2.727997 2.558329 1.514632 7 H 1.088258 2.164672 3.378617 4.007444 3.490197 8 H 2.164672 1.088259 2.150876 3.490233 4.007385 9 H 3.384899 2.140705 1.089017 2.215511 3.538664 10 H 3.484676 2.988259 2.123452 1.098853 2.183054 11 H 2.987998 3.484369 3.276832 2.183055 1.098852 12 H 2.140706 3.384888 3.809860 3.538659 2.215503 13 H 3.384135 3.844313 3.326166 2.209993 1.095637 14 H 3.844229 3.384079 2.147989 1.095638 2.210007 15 C 3.186486 2.863896 2.305454 2.841806 3.199675 16 H 3.483516 2.886687 2.519251 3.501419 4.058440 17 C 2.863668 3.186546 3.016736 3.199689 2.841680 18 H 2.886639 3.483712 3.704081 4.058581 3.501472 19 O 3.957639 4.346955 3.904095 3.584548 3.044537 20 O 4.346895 3.957842 2.995972 3.044676 3.584550 21 C 4.689091 4.689217 3.842832 3.412592 3.412530 22 H 5.696439 5.696582 4.854669 4.483012 4.482944 23 H 4.898193 4.898278 3.921197 3.084469 3.084442 6 7 8 9 10 6 C 0.000000 7 H 2.150890 0.000000 8 H 3.378605 2.488534 0.000000 9 H 3.809849 4.272217 2.468357 0.000000 10 H 3.277040 4.523267 3.844065 2.577762 0.000000 11 H 2.123418 3.843811 4.522923 4.219156 2.283483 12 H 1.089018 2.468375 4.272218 4.886015 4.219328 13 H 2.148024 4.287223 4.925789 4.213086 2.907637 14 H 3.326009 4.925689 4.287173 2.489771 1.748371 15 C 3.016429 3.942528 3.477317 2.704139 3.889972 16 H 3.703699 4.086854 3.158865 2.612321 4.439458 17 C 2.304969 3.477003 3.942673 3.754037 4.277875 18 H 2.519014 3.158683 4.087115 4.475508 5.087341 19 O 2.995515 4.629573 5.210688 4.597570 4.638521 20 O 3.903791 5.210545 4.629862 3.148716 4.033790 21 C 3.842466 5.528627 5.528834 4.262031 4.409335 22 H 4.854273 6.472242 6.472487 5.165881 5.452966 23 H 3.920936 5.834667 5.834806 4.361509 3.926266 11 12 13 14 15 11 H 0.000000 12 H 2.577767 0.000000 13 H 1.748381 2.489752 0.000000 14 H 2.907832 4.212908 2.363978 0.000000 15 C 4.277835 3.753639 3.328083 2.791890 0.000000 16 H 5.087128 4.475081 4.337570 3.524804 1.076963 17 C 3.889781 2.703537 2.792021 3.327928 1.387748 18 H 4.439402 2.611915 3.525082 4.337494 2.215926 19 O 4.033669 3.148066 2.472527 3.397491 2.264168 20 O 4.638591 4.597145 3.397612 2.472459 1.392389 21 C 4.409373 4.261507 2.809577 2.809515 2.263927 22 H 5.453006 5.165291 3.789280 3.789237 3.053266 23 H 3.926402 4.361130 2.340694 2.340668 2.956834 16 17 18 19 20 16 H 0.000000 17 C 2.215970 0.000000 18 H 2.702632 1.076967 0.000000 19 O 3.247051 1.392409 2.082068 0.000000 20 O 2.082092 2.264177 3.246973 2.297031 0.000000 21 C 3.209219 2.263941 3.209154 1.424533 1.424544 22 H 3.835951 3.053287 3.835833 2.072481 2.072483 23 H 3.948054 2.956848 3.948057 2.072189 2.072189 21 22 23 21 C 0.000000 22 H 1.098558 0.000000 23 H 1.097781 1.801108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103475 0.703795 -0.716346 2 6 0 -2.103690 -0.703258 -0.716555 3 6 0 -1.183766 -1.364008 0.082383 4 6 0 -0.771151 -0.779402 1.417326 5 6 0 -0.771052 0.778853 1.417597 6 6 0 -1.183289 1.363989 0.082761 7 1 0 -2.647974 1.244733 -1.487846 8 1 0 -2.648381 -1.243801 -1.488198 9 1 0 -1.072726 -2.443015 -0.014433 10 1 0 -1.481596 -1.142101 2.173101 11 1 0 -1.481667 1.141382 2.173292 12 1 0 -1.071953 2.443000 -0.013671 13 1 0 0.204349 1.181592 1.712239 14 1 0 0.204273 -1.182386 1.711559 15 6 0 0.747773 -0.693700 -0.982963 16 1 0 0.493495 -1.350990 -1.797311 17 6 0 0.747768 0.694049 -0.982641 18 1 0 0.493742 1.351642 -1.796827 19 8 0 1.792678 1.148490 -0.182361 20 8 0 1.792648 -1.148541 -0.182900 21 6 0 2.394151 -0.000165 0.407654 22 1 0 3.473779 -0.000137 0.204595 23 1 0 2.212440 -0.000424 1.490291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097617 1.0248033 0.9593889 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1181539020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000086 0.005306 -0.000032 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546591 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001324921 -0.000252112 -0.000004807 2 6 -0.001318236 0.000250888 0.000001224 3 6 0.000990691 -0.000055023 -0.000513989 4 6 -0.000471022 0.000034951 0.000446683 5 6 -0.000470830 -0.000037094 0.000450144 6 6 0.000993672 0.000061649 -0.000511776 7 1 -0.000002008 -0.000009027 -0.000053384 8 1 -0.000001431 0.000009013 -0.000053871 9 1 -0.000295820 -0.000081688 0.000328220 10 1 0.000004361 0.000012359 0.000041641 11 1 0.000005514 -0.000013033 0.000042197 12 1 -0.000298072 0.000082207 0.000329662 13 1 -0.000233677 0.000224212 -0.000410991 14 1 -0.000232263 -0.000222914 -0.000408935 15 6 -0.000534635 -0.001383613 0.001107630 16 1 0.000292807 0.000357734 -0.000552459 17 6 -0.000535472 0.001380258 0.001109734 18 1 0.000289027 -0.000356870 -0.000553849 19 8 0.001354874 -0.000041959 -0.000357697 20 8 0.001350096 0.000041028 -0.000355930 21 6 0.000132000 -0.000000348 -0.000640685 22 1 0.000049677 -0.000000487 0.000215733 23 1 0.000255666 -0.000000133 0.000345505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383613 RMS 0.000543680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016143 RMS 0.000249106 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16913 0.18888 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28249 0.29814 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40980 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D77 D79 D82 1 0.55819 0.55798 -0.18002 0.17993 0.14545 D86 R20 D75 D73 D11 1 -0.14542 -0.13253 -0.11207 0.11197 -0.10535 RFO step: Lambda0=3.141246475D-06 Lambda=-2.24042429D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856452 RMS(Int)= 0.00007613 Iteration 2 RMS(Cart)= 0.00006810 RMS(Int)= 0.00004321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65894 -0.00009 0.00000 0.00189 0.00189 2.66083 R2 2.61928 0.00102 0.00000 0.00044 0.00044 2.61972 R3 2.05651 0.00003 0.00000 0.00011 0.00011 2.05661 R4 2.61927 0.00101 0.00000 0.00048 0.00048 2.61975 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00076 0.00073 2.86295 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35668 0.00064 0.00000 0.02282 0.02284 4.37952 R9 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R11 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R12 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35576 0.00064 0.00000 0.02407 0.02409 4.37985 R17 4.42327 0.00052 0.00000 0.00008 0.00006 4.42333 R18 4.42322 0.00052 0.00000 0.00022 0.00021 4.42343 R19 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R20 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R21 2.63123 0.00053 0.00000 0.00108 0.00115 2.63238 R22 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R23 2.63127 0.00053 0.00000 0.00099 0.00105 2.63232 R24 2.69198 -0.00013 0.00000 0.00082 0.00078 2.69276 R25 2.69200 -0.00013 0.00000 0.00077 0.00074 2.69274 R26 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 2.06746 -0.00011 0.00000 0.00030 0.00030 2.06776 A2 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A3 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A4 2.06749 -0.00010 0.00000 0.00023 0.00023 2.06772 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00007 0.00000 0.00011 0.00011 2.09927 A7 2.09999 -0.00011 0.00000 -0.00067 -0.00067 2.09932 A8 2.08146 -0.00005 0.00000 -0.00068 -0.00071 2.08075 A9 1.72247 0.00058 0.00000 0.00452 0.00453 1.72700 A10 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01678 A11 1.63767 -0.00025 0.00000 -0.00347 -0.00349 1.63418 A12 1.73308 0.00002 0.00000 0.00626 0.00626 1.73933 A13 1.96724 0.00007 0.00000 0.00050 0.00051 1.96776 A14 1.87828 -0.00003 0.00000 0.00155 0.00157 1.87985 A15 1.91480 0.00000 0.00000 -0.00491 -0.00493 1.90986 A16 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A17 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A18 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A19 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A20 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A21 1.94732 -0.00006 0.00000 0.00254 0.00254 1.94986 A22 1.87823 -0.00003 0.00000 0.00162 0.00164 1.87987 A23 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A24 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A25 2.09991 -0.00011 0.00000 -0.00055 -0.00055 2.09936 A26 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A27 1.72265 0.00058 0.00000 0.00426 0.00428 1.72692 A28 2.01860 0.00000 0.00000 -0.00180 -0.00179 2.01681 A29 1.63789 -0.00025 0.00000 -0.00377 -0.00378 1.63411 A30 1.73290 0.00002 0.00000 0.00634 0.00634 1.73924 A31 2.15632 0.00021 0.00000 -0.00149 -0.00151 2.15480 A32 2.15639 0.00021 0.00000 -0.00161 -0.00163 2.15476 A33 1.54495 0.00016 0.00000 0.00019 0.00015 1.54510 A34 1.86569 -0.00010 0.00000 -0.00133 -0.00134 1.86435 A35 1.84234 0.00054 0.00000 0.01948 0.01952 1.86185 A36 2.22748 -0.00024 0.00000 -0.00804 -0.00804 2.21943 A37 1.99577 0.00010 0.00000 -0.00084 -0.00091 1.99485 A38 1.90343 -0.00017 0.00000 -0.00085 -0.00096 1.90247 A39 1.86582 -0.00010 0.00000 -0.00156 -0.00157 1.86425 A40 1.54515 0.00016 0.00000 -0.00021 -0.00025 1.54490 A41 1.84230 0.00054 0.00000 0.01945 0.01949 1.86179 A42 2.22739 -0.00024 0.00000 -0.00786 -0.00786 2.21953 A43 1.90340 -0.00017 0.00000 -0.00076 -0.00086 1.90253 A44 1.99570 0.00010 0.00000 -0.00072 -0.00078 1.99492 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A47 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A48 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91579 A49 1.91640 -0.00023 0.00000 0.00257 0.00269 1.91909 A50 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A51 1.91639 -0.00023 0.00000 0.00260 0.00272 1.91911 A52 1.92300 0.00018 0.00000 -0.00303 -0.00310 1.91990 A53 1.05871 -0.00018 0.00000 0.00256 0.00255 1.06126 A54 1.80843 0.00013 0.00000 0.01420 0.01416 1.82258 A55 1.80838 0.00013 0.00000 0.01425 0.01421 1.82260 D1 0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00008 D2 -2.90052 0.00009 0.00000 0.00125 0.00125 -2.89927 D3 2.90054 -0.00009 0.00000 -0.00136 -0.00137 2.89917 D4 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 -0.59934 -0.00025 0.00000 0.00062 0.00063 -0.59872 D6 2.98750 0.00015 0.00000 0.00865 0.00865 2.99615 D7 1.14031 -0.00022 0.00000 -0.00135 -0.00135 1.13896 D8 2.78455 -0.00015 0.00000 0.00196 0.00197 2.78652 D9 0.08820 0.00025 0.00000 0.00999 0.00999 0.09820 D10 -1.75898 -0.00012 0.00000 -0.00001 -0.00001 -1.75900 D11 0.59915 0.00025 0.00000 -0.00027 -0.00028 0.59887 D12 -2.98742 -0.00015 0.00000 -0.00884 -0.00883 -2.99626 D13 -1.14014 0.00022 0.00000 0.00122 0.00123 -1.13891 D14 -2.78465 0.00015 0.00000 -0.00177 -0.00177 -2.78643 D15 -0.08804 -0.00025 0.00000 -0.01033 -0.01033 -0.09837 D16 1.75924 0.00012 0.00000 -0.00027 -0.00027 1.75898 D17 -0.56735 -0.00029 0.00000 0.00010 0.00010 -0.56725 D18 1.53663 -0.00027 0.00000 0.00151 0.00151 1.53814 D19 -2.74879 -0.00025 0.00000 0.00018 0.00019 -2.74860 D20 3.00395 0.00011 0.00000 0.00809 0.00809 3.01204 D21 -1.17526 0.00012 0.00000 0.00951 0.00951 -1.16575 D22 0.82251 0.00014 0.00000 0.00818 0.00818 0.83069 D23 1.21972 0.00022 0.00000 0.00314 0.00315 1.22287 D24 -2.95948 0.00023 0.00000 0.00456 0.00457 -2.95492 D25 -0.96172 0.00025 0.00000 0.00323 0.00324 -0.95848 D26 -1.26478 0.00010 0.00000 0.00703 0.00704 -1.25774 D27 0.98808 -0.00011 0.00000 -0.00176 -0.00176 0.98632 D28 3.01315 -0.00010 0.00000 0.00589 0.00588 3.01903 D29 2.89832 0.00017 0.00000 0.00771 0.00772 2.90605 D30 -1.13200 -0.00004 0.00000 -0.00109 -0.00108 -1.13308 D31 0.89307 -0.00003 0.00000 0.00657 0.00657 0.89963 D32 0.85996 0.00022 0.00000 0.00937 0.00940 0.86936 D33 3.11282 0.00001 0.00000 0.00058 0.00060 3.11342 D34 -1.14530 0.00002 0.00000 0.00824 0.00824 -1.13706 D35 -0.00023 0.00000 0.00000 0.00031 0.00031 0.00008 D36 2.08710 0.00000 0.00000 0.00269 0.00271 2.08981 D37 -2.16387 0.00000 0.00000 0.00452 0.00455 -2.15931 D38 -2.08762 0.00000 0.00000 -0.00200 -0.00202 -2.08963 D39 -0.00029 0.00000 0.00000 0.00038 0.00038 0.00010 D40 2.03193 0.00000 0.00000 0.00221 0.00223 2.03416 D41 2.16336 0.00000 0.00000 -0.00386 -0.00389 2.15947 D42 -2.03249 0.00000 0.00000 -0.00148 -0.00149 -2.03399 D43 -0.00027 0.00000 0.00000 0.00035 0.00035 0.00008 D44 1.77475 0.00015 0.00000 0.00463 0.00460 1.77935 D45 -0.41813 0.00011 0.00000 0.00581 0.00578 -0.41234 D46 -2.48859 0.00013 0.00000 0.00423 0.00421 -2.48438 D47 0.56774 0.00029 0.00000 -0.00065 -0.00065 0.56709 D48 -3.00381 -0.00011 0.00000 -0.00814 -0.00814 -3.01195 D49 -1.21966 -0.00022 0.00000 -0.00324 -0.00325 -1.22291 D50 -1.53621 0.00027 0.00000 -0.00210 -0.00210 -1.53831 D51 1.17542 -0.00013 0.00000 -0.00959 -0.00959 1.16583 D52 2.95957 -0.00023 0.00000 -0.00468 -0.00469 2.95487 D53 2.74920 0.00025 0.00000 -0.00075 -0.00075 2.74844 D54 -0.82236 -0.00014 0.00000 -0.00824 -0.00824 -0.83060 D55 0.96179 -0.00025 0.00000 -0.00333 -0.00335 0.95844 D56 0.41854 -0.00011 0.00000 -0.00632 -0.00630 0.41224 D57 -1.77437 -0.00016 0.00000 -0.00512 -0.00508 -1.77945 D58 2.48901 -0.00013 0.00000 -0.00476 -0.00474 2.48427 D59 -0.98813 0.00011 0.00000 0.00180 0.00180 -0.98633 D60 1.26474 -0.00010 0.00000 -0.00700 -0.00701 1.25773 D61 -3.01320 0.00010 0.00000 -0.00585 -0.00584 -3.01904 D62 1.13196 0.00004 0.00000 0.00114 0.00113 1.13309 D63 -2.89836 -0.00018 0.00000 -0.00766 -0.00768 -2.90603 D64 -0.89312 0.00003 0.00000 -0.00651 -0.00651 -0.89962 D65 -3.11286 -0.00001 0.00000 -0.00053 -0.00054 -3.11340 D66 -0.85999 -0.00023 0.00000 -0.00932 -0.00935 -0.86934 D67 1.14525 -0.00002 0.00000 -0.00817 -0.00818 1.13707 D68 -0.45311 0.00014 0.00000 0.00688 0.00685 -0.44626 D69 1.25981 0.00019 0.00000 0.01624 0.01626 1.27607 D70 0.45293 -0.00014 0.00000 -0.00665 -0.00662 0.44631 D71 -1.26007 -0.00019 0.00000 -0.01592 -0.01593 -1.27600 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 -1.77252 -0.00001 0.00000 0.00528 0.00530 -1.76722 D74 1.98397 0.00049 0.00000 0.02147 0.02148 2.00545 D75 1.77219 0.00001 0.00000 -0.00463 -0.00464 1.76754 D76 -0.00034 0.00000 0.00000 0.00065 0.00065 0.00031 D77 -2.52703 0.00050 0.00000 0.01684 0.01683 -2.51020 D78 -1.98395 -0.00049 0.00000 -0.02157 -0.02158 -2.00553 D79 2.52671 -0.00050 0.00000 -0.01628 -0.01628 2.51043 D80 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D81 -1.92353 0.00006 0.00000 0.01607 0.01602 -1.90751 D82 2.69216 -0.00041 0.00000 0.00675 0.00671 2.69887 D83 0.07562 0.00013 0.00000 0.02402 0.02403 0.09964 D84 1.92362 -0.00006 0.00000 -0.01615 -0.01610 1.90753 D85 -0.07564 -0.00013 0.00000 -0.02386 -0.02387 -0.09951 D86 -2.69187 0.00041 0.00000 -0.00725 -0.00722 -2.69909 D87 0.12101 0.00025 0.00000 0.03829 0.03831 0.15932 D88 2.20394 0.00038 0.00000 0.03694 0.03689 2.24083 D89 -1.96265 0.00043 0.00000 0.03468 0.03464 -1.92802 D90 -0.12101 -0.00025 0.00000 -0.03835 -0.03837 -0.15938 D91 -2.20394 -0.00038 0.00000 -0.03698 -0.03693 -2.24087 D92 1.96267 -0.00043 0.00000 -0.03476 -0.03472 1.92795 D93 0.48285 0.00017 0.00000 -0.00285 -0.00299 0.47986 D94 1.57555 0.00002 0.00000 0.00400 0.00400 1.57955 D95 -1.57562 -0.00002 0.00000 -0.00394 -0.00393 -1.57955 D96 -0.48291 -0.00017 0.00000 0.00291 0.00305 -0.47986 D97 2.59522 0.00007 0.00000 -0.00342 -0.00349 2.59173 D98 -2.59526 -0.00007 0.00000 0.00343 0.00350 -2.59176 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043414 0.001800 NO RMS Displacement 0.008551 0.001200 NO Predicted change in Energy=-1.123080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118916 0.704654 -0.655829 2 6 0 -2.119193 -0.703398 -0.656357 3 6 0 -1.176874 -1.364760 0.115972 4 6 0 -0.726556 -0.779624 1.438880 5 6 0 -0.726244 0.778801 1.439468 6 6 0 -1.176431 1.365102 0.117048 7 1 0 -2.684335 1.245206 -1.412487 8 1 0 -2.684834 -1.243165 -1.413407 9 1 0 -1.075148 -2.444915 0.021132 10 1 0 -1.413607 -1.142447 2.216015 11 1 0 -1.413078 1.141309 2.216946 12 1 0 -1.074216 2.445274 0.022944 13 1 0 0.257256 1.183899 1.701704 14 1 0 0.256761 -1.185307 1.700883 15 6 0 0.739748 -0.694221 -1.001137 16 1 0 0.460514 -1.344661 -1.813221 17 6 0 0.740073 0.694610 -1.000659 18 1 0 0.460909 1.345816 -1.812142 19 8 0 1.820952 1.147765 -0.247864 20 8 0 1.820528 -1.148325 -0.248711 21 6 0 2.426972 -0.000615 0.339022 22 1 0 3.504551 -0.000727 0.127749 23 1 0 2.256813 -0.000976 1.424490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401166 1.386311 0.000000 4 C 2.920539 2.516995 1.515010 0.000000 5 C 2.517003 2.920565 2.559212 1.558425 0.000000 6 C 1.386294 2.401177 2.729863 2.559194 1.514996 7 H 1.088314 2.165220 3.379431 4.007883 3.490745 8 H 2.165221 1.088312 2.151216 3.490739 4.007907 9 H 3.386372 2.140538 1.089072 2.214661 3.539175 10 H 3.486651 2.990173 2.125005 1.098918 2.183274 11 H 2.990270 3.486748 3.278760 2.183273 1.098920 12 H 2.140535 3.386379 3.812553 3.539167 2.214669 13 H 3.381395 3.843156 3.326701 2.211874 1.095511 14 H 3.843161 3.381416 2.144634 1.095507 2.211868 15 C 3.201258 2.879671 2.317541 2.847986 3.205539 16 H 3.491805 2.899041 2.530459 3.507785 4.061708 17 C 2.879727 3.201308 3.026971 3.205575 2.848051 18 H 2.898904 3.491711 3.707719 4.061614 3.507678 19 O 3.985643 4.372461 3.928374 3.612441 3.077570 20 O 4.372470 3.985667 3.027252 3.077587 3.612452 21 C 4.706616 4.706623 3.859838 3.429472 3.429467 22 H 5.721445 5.721457 4.876111 4.497556 4.497543 23 H 4.896186 4.896197 3.919481 3.083340 3.083327 6 7 8 9 10 6 C 0.000000 7 H 2.151192 0.000000 8 H 3.379442 2.488371 0.000000 9 H 3.812570 4.273376 2.468440 0.000000 10 H 3.278677 4.525668 3.846929 2.574586 0.000000 11 H 2.125007 3.847035 4.525764 4.218626 2.283756 12 H 1.089071 2.468422 4.273380 4.890190 4.218589 13 H 2.144627 4.284262 4.924474 4.215201 2.910015 14 H 3.326735 4.924481 4.284289 2.486395 1.748521 15 C 3.027028 3.956631 3.492717 2.720994 3.897167 16 H 3.707876 4.093662 3.172281 2.633185 4.448366 17 C 2.317718 3.492753 3.956680 3.767718 4.284870 18 H 2.530421 3.172130 4.093594 4.482188 5.092280 19 O 3.027326 4.654401 5.232318 4.622457 4.666706 20 O 3.928468 5.232318 4.654439 3.184164 4.066268 21 C 3.859919 5.544846 5.544863 4.282582 4.424583 22 H 4.876187 6.498229 6.498254 5.192212 5.463758 23 H 3.919533 5.832353 5.832372 4.363968 3.924468 11 12 13 14 15 11 H 0.000000 12 H 2.574645 0.000000 13 H 1.748515 2.486387 0.000000 14 H 2.909953 4.215223 2.369207 0.000000 15 C 4.284844 3.767710 3.326482 2.788433 0.000000 16 H 5.092410 4.482243 4.334700 3.523611 1.077276 17 C 3.897253 2.721072 2.788419 3.326562 1.388832 18 H 4.448280 2.633051 3.523464 4.334698 2.212969 19 O 4.066237 3.184159 2.499454 3.418705 2.264804 20 O 4.666701 4.622477 3.418656 2.499531 1.392997 21 C 4.424542 4.282593 2.822702 2.822761 2.263591 22 H 5.463704 5.192207 3.798104 3.798174 3.065853 23 H 3.924397 4.363969 2.340727 2.340778 2.943763 16 17 18 19 20 16 H 0.000000 17 C 2.212925 0.000000 18 H 2.690477 1.077268 0.000000 19 O 3.242425 1.392964 2.082284 0.000000 20 O 2.082277 2.264778 3.242471 2.296090 0.000000 21 C 3.210229 2.263562 3.210263 1.424947 1.424936 22 H 3.852231 3.065801 3.852286 2.072347 2.072350 23 H 3.938902 2.943754 3.938896 2.075175 2.075176 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098724 1.799552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110576 0.703976 -0.723668 2 6 0 -2.110573 -0.704076 -0.723605 3 6 0 -1.193987 -1.364926 0.079516 4 6 0 -0.787439 -0.779144 1.416242 5 6 0 -0.787437 0.779280 1.416177 6 6 0 -1.194088 1.364937 0.079444 7 1 0 -2.650957 1.244098 -1.498706 8 1 0 -2.650963 -1.244273 -1.498582 9 1 0 -1.089002 -2.445100 -0.011474 10 1 0 -1.499558 -1.141779 2.170564 11 1 0 -1.499485 1.141977 2.170539 12 1 0 -1.089040 2.445090 -0.011714 13 1 0 0.186851 1.184685 1.710377 14 1 0 0.186824 -1.184522 1.710550 15 6 0 0.758142 -0.694472 -0.974372 16 1 0 0.505832 -1.345308 -1.794905 17 6 0 0.758192 0.694359 -0.974475 18 1 0 0.505691 1.345169 -1.794960 19 8 0 1.813698 1.148046 -0.186804 20 8 0 1.813729 -1.148044 -0.186686 21 6 0 2.400343 0.000033 0.420146 22 1 0 3.484275 0.000049 0.244353 23 1 0 2.194649 0.000094 1.499444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093593 1.0139478 0.9497365 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6376647342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000121 0.002110 -0.000031 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665594 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034934 0.000063391 0.000006069 2 6 0.000045209 -0.000064569 0.000007197 3 6 -0.000357367 0.000048093 -0.000023728 4 6 0.000000495 0.000013586 0.000012882 5 6 0.000000296 -0.000014460 0.000017499 6 6 -0.000346850 -0.000043718 -0.000028241 7 1 -0.000016302 0.000007123 0.000025098 8 1 -0.000015702 -0.000007512 0.000024443 9 1 0.000036893 0.000006427 0.000009831 10 1 -0.000023558 0.000003237 -0.000048063 11 1 -0.000023596 -0.000003290 -0.000048483 12 1 0.000032344 -0.000005711 0.000013131 13 1 0.000008692 -0.000089513 0.000075925 14 1 0.000010495 0.000088912 0.000077455 15 6 0.000291310 0.000243481 0.000049997 16 1 -0.000054058 -0.000006805 0.000048341 17 6 0.000273305 -0.000243020 0.000056630 18 1 -0.000048287 0.000006330 0.000043730 19 8 0.000165188 -0.000157771 0.000207779 20 8 0.000160875 0.000156358 0.000209392 21 6 0.000090085 -0.000000166 -0.000597739 22 1 -0.000070028 -0.000000739 -0.000028697 23 1 -0.000194375 0.000000335 -0.000110448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597739 RMS 0.000132321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321295 RMS 0.000061704 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40972 0.43202 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 0.56369 0.56304 0.17302 -0.17295 -0.14703 D82 R20 D73 D75 D5 1 0.14694 -0.13290 0.11393 -0.11386 0.10524 RFO step: Lambda0=2.371048175D-06 Lambda=-7.93529433D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186005 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61972 -0.00006 0.00000 0.00048 0.00048 2.62020 R3 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R4 2.61975 -0.00006 0.00000 0.00037 0.00037 2.62012 R5 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R6 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86318 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R8 4.37952 0.00023 0.00000 -0.00155 -0.00155 4.37796 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R11 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R12 2.86293 -0.00003 0.00000 0.00031 0.00031 2.86323 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R14 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37985 0.00024 0.00000 -0.00319 -0.00319 4.37666 R17 4.42333 0.00003 0.00000 0.01167 0.01168 4.43501 R18 4.42343 0.00003 0.00000 0.01164 0.01164 4.43507 R19 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63238 -0.00001 0.00000 -0.00027 -0.00027 2.63212 R22 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R23 2.63232 -0.00001 0.00000 -0.00008 -0.00007 2.63225 R24 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R25 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06776 -0.00002 0.00000 -0.00028 -0.00028 2.06747 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A4 2.06772 -0.00002 0.00000 -0.00016 -0.00016 2.06756 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09927 0.00000 0.00000 0.00006 0.00006 2.09933 A7 2.09932 0.00002 0.00000 -0.00024 -0.00024 2.09908 A8 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A9 1.72700 0.00007 0.00000 0.00029 0.00029 1.72729 A10 2.01678 -0.00001 0.00000 -0.00036 -0.00036 2.01641 A11 1.63418 -0.00006 0.00000 0.00067 0.00067 1.63485 A12 1.73933 -0.00002 0.00000 0.00043 0.00043 1.73976 A13 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A14 1.87985 -0.00001 0.00000 -0.00017 -0.00018 1.87968 A15 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A16 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A17 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A18 1.84396 0.00003 0.00000 0.00034 0.00034 1.84431 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A22 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87963 A23 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84395 0.00003 0.00000 0.00039 0.00039 1.84434 A25 2.09936 0.00002 0.00000 -0.00041 -0.00041 2.09895 A26 2.08077 -0.00001 0.00000 -0.00008 -0.00008 2.08069 A27 1.72692 0.00007 0.00000 0.00062 0.00062 1.72755 A28 2.01681 -0.00001 0.00000 -0.00045 -0.00045 2.01636 A29 1.63411 -0.00007 0.00000 0.00101 0.00101 1.63513 A30 1.73924 -0.00002 0.00000 0.00051 0.00050 1.73974 A31 2.15480 0.00002 0.00000 0.00101 0.00100 2.15581 A32 2.15476 0.00002 0.00000 0.00110 0.00109 2.15585 A33 1.54510 -0.00007 0.00000 -0.00062 -0.00062 1.54448 A34 1.86435 -0.00002 0.00000 -0.00024 -0.00024 1.86411 A35 1.86185 0.00011 0.00000 0.00295 0.00294 1.86480 A36 2.21943 0.00003 0.00000 -0.00086 -0.00086 2.21857 A37 1.99485 -0.00001 0.00000 -0.00006 -0.00006 1.99479 A38 1.90247 -0.00002 0.00000 -0.00016 -0.00016 1.90230 A39 1.86425 -0.00001 0.00000 0.00015 0.00015 1.86440 A40 1.54490 -0.00007 0.00000 -0.00002 -0.00002 1.54488 A41 1.86179 0.00011 0.00000 0.00306 0.00306 1.86485 A42 2.21953 0.00003 0.00000 -0.00117 -0.00117 2.21836 A43 1.90253 -0.00002 0.00000 -0.00036 -0.00036 1.90217 A44 1.99492 -0.00001 0.00000 -0.00025 -0.00025 1.99467 A45 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 A46 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91579 -0.00001 0.00000 0.00040 0.00040 1.91619 A49 1.91909 -0.00013 0.00000 -0.00108 -0.00108 1.91801 A50 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A51 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91797 A52 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A53 1.06126 -0.00005 0.00000 -0.00402 -0.00402 1.05725 A54 1.82258 0.00011 0.00000 0.00112 0.00112 1.82370 A55 1.82260 0.00011 0.00000 0.00105 0.00105 1.82364 D1 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00016 D2 -2.89927 -0.00001 0.00000 -0.00062 -0.00062 -2.89990 D3 2.89917 0.00001 0.00000 0.00089 0.00089 2.90006 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.59872 0.00001 0.00000 -0.00162 -0.00162 -0.60033 D6 2.99615 0.00000 0.00000 0.00083 0.00083 2.99698 D7 1.13896 -0.00002 0.00000 -0.00014 -0.00014 1.13882 D8 2.78652 0.00000 0.00000 -0.00229 -0.00229 2.78423 D9 0.09820 -0.00001 0.00000 0.00016 0.00016 0.09836 D10 -1.75900 -0.00003 0.00000 -0.00081 -0.00080 -1.75980 D11 0.59887 -0.00001 0.00000 0.00108 0.00108 0.59996 D12 -2.99626 0.00000 0.00000 -0.00052 -0.00052 -2.99677 D13 -1.13891 0.00002 0.00000 0.00017 0.00017 -1.13874 D14 -2.78643 0.00000 0.00000 0.00199 0.00199 -2.78444 D15 -0.09837 0.00001 0.00000 0.00039 0.00039 -0.09798 D16 1.75898 0.00003 0.00000 0.00108 0.00108 1.76005 D17 -0.56725 0.00000 0.00000 -0.00095 -0.00095 -0.56820 D18 1.53814 -0.00002 0.00000 -0.00085 -0.00085 1.53729 D19 -2.74860 0.00001 0.00000 -0.00023 -0.00023 -2.74883 D20 3.01204 -0.00001 0.00000 0.00051 0.00051 3.01255 D21 -1.16575 -0.00003 0.00000 0.00060 0.00060 -1.16514 D22 0.83069 0.00000 0.00000 0.00123 0.00123 0.83192 D23 1.22287 0.00005 0.00000 -0.00025 -0.00025 1.22263 D24 -2.95492 0.00003 0.00000 -0.00015 -0.00015 -2.95507 D25 -0.95848 0.00006 0.00000 0.00047 0.00048 -0.95800 D26 -1.25774 0.00000 0.00000 0.00122 0.00122 -1.25652 D27 0.98632 0.00000 0.00000 0.00003 0.00003 0.98634 D28 3.01903 0.00002 0.00000 0.00115 0.00116 3.02018 D29 2.90605 -0.00002 0.00000 0.00127 0.00127 2.90731 D30 -1.13308 -0.00002 0.00000 0.00007 0.00007 -1.13301 D31 0.89963 0.00000 0.00000 0.00120 0.00120 0.90083 D32 0.86936 0.00001 0.00000 0.00142 0.00142 0.87078 D33 3.11342 0.00001 0.00000 0.00022 0.00022 3.11364 D34 -1.13706 0.00003 0.00000 0.00135 0.00135 -1.13570 D35 0.00008 0.00000 0.00000 -0.00036 -0.00036 -0.00028 D36 2.08981 -0.00001 0.00000 -0.00057 -0.00057 2.08924 D37 -2.15931 0.00001 0.00000 -0.00041 -0.00041 -2.15973 D38 -2.08963 0.00001 0.00000 -0.00020 -0.00020 -2.08984 D39 0.00010 0.00000 0.00000 -0.00041 -0.00041 -0.00032 D40 2.03416 0.00002 0.00000 -0.00025 -0.00025 2.03390 D41 2.15947 -0.00001 0.00000 -0.00031 -0.00031 2.15916 D42 -2.03399 -0.00002 0.00000 -0.00052 -0.00052 -2.03450 D43 0.00008 0.00000 0.00000 -0.00036 -0.00036 -0.00028 D44 1.77935 -0.00005 0.00000 -0.00511 -0.00511 1.77424 D45 -0.41234 -0.00004 0.00000 -0.00476 -0.00476 -0.41710 D46 -2.48438 -0.00004 0.00000 -0.00484 -0.00484 -2.48922 D47 0.56709 0.00000 0.00000 0.00163 0.00163 0.56872 D48 -3.01195 0.00001 0.00000 -0.00064 -0.00064 -3.01259 D49 -1.22291 -0.00005 0.00000 0.00036 0.00036 -1.22255 D50 -1.53831 0.00002 0.00000 0.00155 0.00155 -1.53676 D51 1.16583 0.00002 0.00000 -0.00072 -0.00072 1.16511 D52 2.95487 -0.00003 0.00000 0.00028 0.00028 2.95515 D53 2.74844 -0.00001 0.00000 0.00091 0.00091 2.74935 D54 -0.83060 -0.00001 0.00000 -0.00136 -0.00136 -0.83196 D55 0.95844 -0.00006 0.00000 -0.00036 -0.00037 0.95808 D56 0.41224 0.00004 0.00000 0.00530 0.00530 0.41755 D57 -1.77945 0.00005 0.00000 0.00565 0.00565 -1.77380 D58 2.48427 0.00004 0.00000 0.00542 0.00542 2.48969 D59 -0.98633 0.00000 0.00000 -0.00008 -0.00008 -0.98641 D60 1.25773 0.00000 0.00000 -0.00130 -0.00130 1.25644 D61 -3.01904 -0.00002 0.00000 -0.00123 -0.00123 -3.02027 D62 1.13309 0.00002 0.00000 -0.00017 -0.00017 1.13292 D63 -2.90603 0.00002 0.00000 -0.00139 -0.00139 -2.90742 D64 -0.89962 0.00000 0.00000 -0.00132 -0.00132 -0.90094 D65 -3.11340 -0.00001 0.00000 -0.00033 -0.00033 -3.11373 D66 -0.86934 -0.00001 0.00000 -0.00155 -0.00155 -0.87089 D67 1.13707 -0.00003 0.00000 -0.00148 -0.00148 1.13559 D68 -0.44626 -0.00004 0.00000 -0.00522 -0.00521 -0.45148 D69 1.27607 0.00002 0.00000 -0.00529 -0.00529 1.27078 D70 0.44631 0.00004 0.00000 0.00497 0.00497 0.45128 D71 -1.27600 -0.00002 0.00000 0.00493 0.00493 -1.27107 D72 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D73 -1.76722 0.00010 0.00000 0.00045 0.00045 -1.76677 D74 2.00545 0.00011 0.00000 0.00348 0.00348 2.00893 D75 1.76754 -0.00010 0.00000 -0.00142 -0.00142 1.76613 D76 0.00031 0.00000 0.00000 -0.00097 -0.00097 -0.00066 D77 -2.51020 0.00001 0.00000 0.00206 0.00206 -2.50814 D78 -2.00553 -0.00011 0.00000 -0.00322 -0.00322 -2.00875 D79 2.51043 -0.00001 0.00000 -0.00278 -0.00278 2.50765 D80 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00017 D81 -1.90751 -0.00008 0.00000 -0.00183 -0.00183 -1.90934 D82 2.69887 -0.00004 0.00000 -0.00252 -0.00252 2.69634 D83 0.09964 -0.00005 0.00000 -0.00066 -0.00066 0.09898 D84 1.90753 0.00008 0.00000 0.00184 0.00184 1.90937 D85 -0.09951 0.00005 0.00000 0.00026 0.00026 -0.09925 D86 -2.69909 0.00005 0.00000 0.00322 0.00322 -2.69587 D87 0.15932 -0.00006 0.00000 -0.00057 -0.00057 0.15875 D88 2.24083 0.00002 0.00000 0.00047 0.00047 2.24130 D89 -1.92802 0.00007 0.00000 0.00101 0.00101 -1.92701 D90 -0.15938 0.00006 0.00000 0.00073 0.00073 -0.15865 D91 -2.24087 -0.00002 0.00000 -0.00035 -0.00035 -2.24122 D92 1.92795 -0.00007 0.00000 -0.00082 -0.00082 1.92714 D93 0.47986 0.00003 0.00000 0.00166 0.00166 0.48152 D94 1.57955 0.00002 0.00000 -0.00219 -0.00219 1.57736 D95 -1.57955 -0.00001 0.00000 0.00218 0.00218 -1.57738 D96 -0.47986 -0.00003 0.00000 -0.00168 -0.00168 -0.48154 D97 2.59173 0.00001 0.00000 0.00197 0.00197 2.59370 D98 -2.59176 -0.00001 0.00000 -0.00189 -0.00189 -2.59365 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009784 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.782042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118633 0.704539 -0.656616 2 6 0 -2.118996 -0.703250 -0.657092 3 6 0 -1.176949 -1.364545 0.115979 4 6 0 -0.728649 -0.779578 1.439783 5 6 0 -0.728341 0.778616 1.440338 6 6 0 -1.176045 1.364733 0.116808 7 1 0 -2.684147 1.245380 -1.412977 8 1 0 -2.684796 -1.243275 -1.413827 9 1 0 -1.075447 -2.444773 0.021689 10 1 0 -1.416961 -1.142641 2.215640 11 1 0 -1.416750 1.141406 2.216228 12 1 0 -1.074097 2.444999 0.023403 13 1 0 0.254966 1.182884 1.704608 14 1 0 0.254576 -1.184433 1.703490 15 6 0 0.739995 -0.694323 -0.999059 16 1 0 0.460253 -1.343986 -1.811589 17 6 0 0.740069 0.694868 -0.998438 18 1 0 0.460882 1.345121 -1.810708 19 8 0 1.822924 1.147655 -0.248338 20 8 0 1.822575 -1.148047 -0.249256 21 6 0 2.430296 -0.000509 0.336092 22 1 0 3.507342 -0.000604 0.122571 23 1 0 2.261579 -0.000940 1.421711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400996 1.386507 0.000000 4 C 2.920540 2.517097 1.515130 0.000000 5 C 2.517065 2.920456 2.558968 1.558194 0.000000 6 C 1.386548 2.400965 2.729279 2.559003 1.515158 7 H 1.088300 2.165159 3.379506 4.007826 3.490624 8 H 2.165154 1.088303 2.151421 3.490647 4.007745 9 H 3.386223 2.140710 1.089076 2.214528 3.538825 10 H 3.486298 2.989734 2.124953 1.098882 2.183236 11 H 2.989435 3.485954 3.278467 2.183238 1.098876 12 H 2.140720 3.386201 3.812056 3.538836 2.214517 13 H 3.382036 3.843283 3.326187 2.211083 1.095520 14 H 3.843233 3.381971 2.145203 1.095527 2.211094 15 C 3.200912 2.879384 2.316719 2.848182 3.205655 16 H 3.490140 2.897573 2.529105 3.507630 4.061186 17 C 2.879083 3.200860 3.026230 3.205627 2.847959 18 H 2.897615 3.490332 3.706332 4.061406 3.507774 19 O 3.987345 4.373976 3.929773 3.615868 3.081683 20 O 4.373916 3.987499 3.029424 3.081779 3.615788 21 C 4.709068 4.709174 3.862805 3.435697 3.435605 22 H 5.723282 5.723396 4.878827 4.503938 4.503854 23 H 4.899327 4.899398 3.922733 3.089995 3.089931 6 7 8 9 10 6 C 0.000000 7 H 2.151479 0.000000 8 H 3.379480 2.488655 0.000000 9 H 3.812021 4.273571 2.468665 0.000000 10 H 3.278729 4.524960 3.845850 2.574023 0.000000 11 H 2.124942 3.845547 4.524593 4.218195 2.284048 12 H 1.089078 2.468711 4.273564 4.889772 4.218367 13 H 2.145220 4.285047 4.924742 4.214512 2.909392 14 H 3.326031 4.924678 4.284978 2.487142 1.748737 15 C 3.025902 3.957085 3.493219 2.720632 3.897145 16 H 3.705853 4.092794 3.171701 2.632682 4.447813 17 C 2.316028 3.492874 3.957101 3.767506 4.284800 18 H 2.528879 3.171647 4.092994 4.481214 5.091830 19 O 3.028905 4.656139 5.233971 4.623744 4.670492 20 O 3.929349 5.233859 4.656360 3.186446 4.070667 21 C 3.862340 5.546982 5.547149 4.285267 4.431541 22 H 4.878349 6.499609 6.499794 5.194814 5.471192 23 H 3.922384 5.835150 5.835263 4.366706 3.932615 11 12 13 14 15 11 H 0.000000 12 H 2.573955 0.000000 13 H 1.748745 2.487125 0.000000 14 H 2.909598 4.214361 2.367317 0.000000 15 C 4.284802 3.767187 3.327007 2.789196 0.000000 16 H 5.091525 4.480829 4.334843 3.524704 1.077276 17 C 3.896838 2.719984 2.789255 3.326844 1.389191 18 H 4.447832 2.632461 3.525077 4.334835 2.212692 19 O 4.070579 3.185855 2.504742 3.421693 2.264774 20 O 4.670485 4.623313 3.421728 2.504627 1.392856 21 C 4.431551 4.284747 2.829367 2.829348 2.262990 22 H 5.471222 5.194265 3.805448 3.805422 3.065535 23 H 3.932724 4.366305 2.346906 2.346937 2.942129 16 17 18 19 20 16 H 0.000000 17 C 2.212790 0.000000 18 H 2.689108 1.077292 0.000000 19 O 3.241744 1.392925 2.082103 0.000000 20 O 2.082114 2.264823 3.241639 2.295702 0.000000 21 C 3.209134 2.263048 3.209060 1.424339 1.424360 22 H 3.851026 3.065638 3.850904 2.072037 2.072033 23 H 3.937357 2.942152 3.937375 2.073825 2.073815 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110095 0.704237 -0.725606 2 6 0 -2.110294 -0.703553 -0.725919 3 6 0 -1.194578 -1.364652 0.078329 4 6 0 -0.790892 -0.779476 1.416322 5 6 0 -0.790766 0.778718 1.416692 6 6 0 -1.193987 1.364627 0.078847 7 1 0 -2.650036 1.244924 -1.500536 8 1 0 -2.650396 -1.243731 -1.501097 9 1 0 -1.089864 -2.444880 -0.012376 10 1 0 -1.504746 -1.142520 2.168754 11 1 0 -1.504794 1.141528 2.169063 12 1 0 -1.089083 2.444892 -0.011228 13 1 0 0.183104 1.183125 1.713671 14 1 0 0.182999 -1.184192 1.712836 15 6 0 0.758539 -0.694356 -0.972016 16 1 0 0.506213 -1.344149 -1.793371 17 6 0 0.758447 0.694834 -0.971565 18 1 0 0.506531 1.344958 -1.792805 19 8 0 1.815545 1.147830 -0.185703 20 8 0 1.815466 -1.147872 -0.186345 21 6 0 2.403138 -0.000197 0.418870 22 1 0 3.486726 -0.000202 0.241513 23 1 0 2.198184 -0.000515 1.498234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100656 1.0129564 0.9488528 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5602046106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 0.000345 0.000035 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040854 0.000053868 0.000007316 2 6 0.000025202 -0.000051494 0.000002373 3 6 -0.000093536 0.000007902 0.000020759 4 6 0.000006020 -0.000001595 -0.000032495 5 6 0.000006621 0.000003023 -0.000038977 6 6 -0.000113991 -0.000012567 0.000025461 7 1 -0.000004589 0.000004704 0.000007735 8 1 -0.000005136 -0.000004129 0.000008423 9 1 0.000025665 0.000005352 -0.000012708 10 1 -0.000011705 -0.000000115 -0.000006557 11 1 -0.000012410 0.000000555 -0.000006158 12 1 0.000030852 -0.000006278 -0.000015518 13 1 -0.000001911 -0.000010054 0.000047886 14 1 -0.000004582 0.000010419 0.000045634 15 6 0.000039609 0.000129468 -0.000029402 16 1 -0.000020155 -0.000017917 0.000028843 17 6 0.000068112 -0.000131971 -0.000039580 18 1 -0.000026287 0.000017687 0.000034647 19 8 -0.000014638 0.000070476 -0.000019090 20 8 -0.000009656 -0.000069510 -0.000021405 21 6 0.000095592 0.000001015 -0.000003016 22 1 -0.000003122 0.000001115 -0.000014807 23 1 -0.000016808 0.000000045 0.000010637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131971 RMS 0.000039598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049735 RMS 0.000012926 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00054 0.00104 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16191 Eigenvalues --- 0.16905 0.18891 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40979 0.43196 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D82 1 0.56916 0.56416 -0.17039 0.16806 0.14708 D86 R20 D75 D73 D11 1 -0.14488 -0.13200 -0.11941 0.11625 -0.10549 RFO step: Lambda0=2.253262012D-07 Lambda=-1.05876672D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129642 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R2 2.62020 -0.00004 0.00000 -0.00003 -0.00003 2.62016 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R4 2.62012 -0.00003 0.00000 0.00038 0.00038 2.62050 R5 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R6 2.86318 -0.00001 0.00000 0.00009 0.00009 2.86327 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 4.37796 0.00004 0.00000 -0.00499 -0.00499 4.37297 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R11 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07024 R12 2.86323 -0.00001 0.00000 -0.00021 -0.00021 2.86303 R13 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R14 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R15 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R16 4.37666 0.00004 0.00000 0.00175 0.00175 4.37841 R17 4.43501 0.00001 0.00000 0.00900 0.00900 4.44401 R18 4.43507 0.00002 0.00000 0.00918 0.00918 4.44425 R19 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03582 R20 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R21 2.63212 0.00002 0.00000 0.00041 0.00041 2.63253 R22 2.03579 -0.00001 0.00000 -0.00011 -0.00011 2.03568 R23 2.63225 0.00002 0.00000 -0.00031 -0.00031 2.63194 R24 2.69161 0.00003 0.00000 0.00045 0.00045 2.69206 R25 2.69165 0.00004 0.00000 0.00022 0.00022 2.69187 R26 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07615 A1 2.06747 0.00000 0.00000 0.00014 0.00013 2.06761 A2 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A3 2.09937 0.00000 0.00000 -0.00007 -0.00007 2.09930 A4 2.06756 -0.00001 0.00000 -0.00036 -0.00036 2.06720 A5 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A6 2.09933 0.00000 0.00000 0.00015 0.00015 2.09948 A7 2.09908 0.00000 0.00000 -0.00069 -0.00069 2.09839 A8 2.08074 0.00000 0.00000 0.00002 0.00002 2.08076 A9 1.72729 0.00000 0.00000 0.00062 0.00062 1.72791 A10 2.01641 0.00000 0.00000 -0.00013 -0.00013 2.01628 A11 1.63485 0.00000 0.00000 0.00165 0.00165 1.63650 A12 1.73976 -0.00001 0.00000 -0.00046 -0.00046 1.73930 A13 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A14 1.87968 -0.00001 0.00000 -0.00038 -0.00039 1.87929 A15 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A16 1.90738 0.00000 0.00000 -0.00009 -0.00008 1.90730 A17 1.94904 -0.00001 0.00000 -0.00017 -0.00018 1.94886 A18 1.84431 0.00000 0.00000 0.00000 0.00000 1.84431 A19 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A20 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A21 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A22 1.87963 -0.00001 0.00000 -0.00013 -0.00013 1.87951 A23 1.91048 0.00001 0.00000 0.00063 0.00064 1.91111 A24 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A25 2.09895 0.00000 0.00000 0.00002 0.00002 2.09897 A26 2.08069 0.00000 0.00000 0.00027 0.00027 2.08096 A27 1.72755 0.00000 0.00000 -0.00073 -0.00073 1.72681 A28 2.01636 0.00000 0.00000 0.00019 0.00019 2.01655 A29 1.63513 0.00000 0.00000 0.00017 0.00017 1.63529 A30 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A31 2.15581 0.00001 0.00000 0.00029 0.00029 2.15609 A32 2.15585 0.00001 0.00000 -0.00011 -0.00012 2.15573 A33 1.54448 -0.00002 0.00000 0.00059 0.00059 1.54507 A34 1.86411 0.00000 0.00000 0.00081 0.00081 1.86492 A35 1.86480 0.00000 0.00000 0.00090 0.00090 1.86570 A36 2.21857 0.00001 0.00000 -0.00059 -0.00059 2.21798 A37 1.99479 -0.00002 0.00000 -0.00055 -0.00055 1.99424 A38 1.90230 0.00002 0.00000 -0.00026 -0.00026 1.90204 A39 1.86440 0.00000 0.00000 -0.00069 -0.00069 1.86370 A40 1.54488 -0.00002 0.00000 -0.00162 -0.00162 1.54326 A41 1.86485 0.00000 0.00000 0.00054 0.00054 1.86539 A42 2.21836 0.00001 0.00000 0.00054 0.00053 2.21890 A43 1.90217 0.00002 0.00000 0.00046 0.00046 1.90263 A44 1.99467 -0.00002 0.00000 0.00016 0.00016 1.99483 A45 1.86547 -0.00002 0.00000 -0.00005 -0.00005 1.86542 A46 1.86544 -0.00001 0.00000 0.00008 0.00008 1.86553 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91619 0.00000 0.00000 -0.00011 -0.00011 1.91608 A49 1.91801 -0.00001 0.00000 -0.00021 -0.00021 1.91781 A50 1.91615 0.00000 0.00000 0.00007 0.00007 1.91622 A51 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91799 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A53 1.05725 -0.00001 0.00000 -0.00256 -0.00255 1.05469 A54 1.82370 0.00001 0.00000 -0.00044 -0.00045 1.82325 A55 1.82364 0.00001 0.00000 -0.00010 -0.00010 1.82354 D1 0.00016 0.00000 0.00000 -0.00090 -0.00090 -0.00074 D2 -2.89990 0.00000 0.00000 -0.00052 -0.00052 -2.90041 D3 2.90006 0.00000 0.00000 -0.00039 -0.00039 2.89967 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -0.60033 0.00000 0.00000 0.00010 0.00010 -0.60023 D6 2.99698 -0.00001 0.00000 -0.00112 -0.00112 2.99586 D7 1.13882 0.00000 0.00000 -0.00015 -0.00015 1.13867 D8 2.78423 0.00000 0.00000 -0.00043 -0.00043 2.78380 D9 0.09836 -0.00001 0.00000 -0.00166 -0.00166 0.09670 D10 -1.75980 0.00000 0.00000 -0.00068 -0.00068 -1.76048 D11 0.59996 0.00000 0.00000 0.00198 0.00198 0.60193 D12 -2.99677 0.00001 0.00000 -0.00003 -0.00003 -2.99680 D13 -1.13874 0.00000 0.00000 -0.00019 -0.00019 -1.13892 D14 -2.78444 0.00000 0.00000 0.00158 0.00158 -2.78285 D15 -0.09798 0.00001 0.00000 -0.00042 -0.00042 -0.09840 D16 1.76005 0.00000 0.00000 -0.00058 -0.00058 1.75948 D17 -0.56820 0.00000 0.00000 -0.00234 -0.00234 -0.57054 D18 1.53729 0.00000 0.00000 -0.00272 -0.00272 1.53457 D19 -2.74883 0.00000 0.00000 -0.00259 -0.00259 -2.75142 D20 3.01255 -0.00001 0.00000 -0.00045 -0.00045 3.01210 D21 -1.16514 -0.00001 0.00000 -0.00083 -0.00083 -1.16597 D22 0.83192 -0.00001 0.00000 -0.00070 -0.00070 0.83122 D23 1.22263 0.00000 0.00000 -0.00074 -0.00074 1.22188 D24 -2.95507 0.00000 0.00000 -0.00112 -0.00112 -2.95619 D25 -0.95800 0.00000 0.00000 -0.00099 -0.00099 -0.95899 D26 -1.25652 0.00000 0.00000 0.00053 0.00053 -1.25599 D27 0.98634 0.00000 0.00000 0.00028 0.00028 0.98662 D28 3.02018 0.00002 0.00000 0.00081 0.00081 3.02100 D29 2.90731 0.00000 0.00000 0.00076 0.00076 2.90807 D30 -1.13301 0.00000 0.00000 0.00051 0.00051 -1.13250 D31 0.90083 0.00002 0.00000 0.00105 0.00105 0.90188 D32 0.87078 -0.00001 0.00000 0.00060 0.00060 0.87138 D33 3.11364 0.00000 0.00000 0.00035 0.00035 3.11399 D34 -1.13570 0.00002 0.00000 0.00088 0.00088 -1.13482 D35 -0.00028 0.00000 0.00000 0.00155 0.00155 0.00127 D36 2.08924 -0.00001 0.00000 0.00124 0.00124 2.09047 D37 -2.15973 -0.00001 0.00000 0.00089 0.00089 -2.15884 D38 -2.08984 0.00001 0.00000 0.00210 0.00210 -2.08773 D39 -0.00032 0.00000 0.00000 0.00179 0.00179 0.00147 D40 2.03390 0.00000 0.00000 0.00144 0.00144 2.03534 D41 2.15916 0.00001 0.00000 0.00225 0.00225 2.16142 D42 -2.03450 0.00000 0.00000 0.00194 0.00194 -2.03256 D43 -0.00028 0.00000 0.00000 0.00159 0.00159 0.00131 D44 1.77424 -0.00001 0.00000 -0.00455 -0.00455 1.76968 D45 -0.41710 -0.00001 0.00000 -0.00489 -0.00489 -0.42198 D46 -2.48922 -0.00001 0.00000 -0.00469 -0.00469 -2.49391 D47 0.56872 0.00000 0.00000 -0.00054 -0.00054 0.56818 D48 -3.01259 0.00001 0.00000 0.00066 0.00066 -3.01193 D49 -1.22255 0.00000 0.00000 0.00021 0.00021 -1.22234 D50 -1.53676 0.00000 0.00000 -0.00023 -0.00023 -1.53699 D51 1.16511 0.00001 0.00000 0.00097 0.00097 1.16608 D52 2.95515 0.00000 0.00000 0.00052 0.00052 2.95567 D53 2.74935 0.00000 0.00000 -0.00030 -0.00030 2.74905 D54 -0.83196 0.00001 0.00000 0.00090 0.00090 -0.83107 D55 0.95808 0.00000 0.00000 0.00045 0.00045 0.95853 D56 0.41755 0.00001 0.00000 0.00246 0.00246 0.42000 D57 -1.77380 0.00001 0.00000 0.00221 0.00221 -1.77159 D58 2.48969 0.00001 0.00000 0.00214 0.00214 2.49183 D59 -0.98641 0.00000 0.00000 0.00002 0.00002 -0.98639 D60 1.25644 0.00000 0.00000 -0.00014 -0.00014 1.25629 D61 -3.02027 -0.00002 0.00000 -0.00043 -0.00043 -3.02070 D62 1.13292 0.00000 0.00000 -0.00005 -0.00005 1.13287 D63 -2.90742 0.00001 0.00000 -0.00021 -0.00021 -2.90763 D64 -0.90094 -0.00002 0.00000 -0.00050 -0.00050 -0.90144 D65 -3.11373 0.00000 0.00000 0.00011 0.00010 -3.11363 D66 -0.87089 0.00001 0.00000 -0.00006 -0.00006 -0.87094 D67 1.13559 -0.00002 0.00000 -0.00035 -0.00035 1.13525 D68 -0.45148 -0.00001 0.00000 -0.00314 -0.00314 -0.45462 D69 1.27078 -0.00001 0.00000 -0.00348 -0.00347 1.26730 D70 0.45128 0.00001 0.00000 0.00422 0.00422 0.45550 D71 -1.27107 0.00001 0.00000 0.00513 0.00513 -1.26594 D72 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D73 -1.76677 0.00002 0.00000 0.00241 0.00241 -1.76435 D74 2.00893 0.00000 0.00000 0.00042 0.00042 2.00935 D75 1.76613 -0.00002 0.00000 0.00112 0.00112 1.76724 D76 -0.00066 0.00000 0.00000 0.00361 0.00361 0.00295 D77 -2.50814 -0.00001 0.00000 0.00161 0.00161 -2.50653 D78 -2.00875 -0.00001 0.00000 -0.00142 -0.00142 -2.01017 D79 2.50765 0.00002 0.00000 0.00107 0.00107 2.50872 D80 0.00017 0.00000 0.00000 -0.00092 -0.00092 -0.00076 D81 -1.90934 -0.00001 0.00000 -0.00131 -0.00131 -1.91065 D82 2.69634 0.00002 0.00000 -0.00224 -0.00224 2.69411 D83 0.09898 0.00000 0.00000 -0.00003 -0.00003 0.09896 D84 1.90937 0.00001 0.00000 0.00120 0.00120 1.91057 D85 -0.09925 0.00000 0.00000 0.00150 0.00150 -0.09775 D86 -2.69587 -0.00002 0.00000 -0.00034 -0.00034 -2.69622 D87 0.15875 -0.00001 0.00000 -0.00152 -0.00152 0.15723 D88 2.24130 0.00000 0.00000 -0.00149 -0.00149 2.23981 D89 -1.92701 0.00002 0.00000 -0.00143 -0.00143 -1.92844 D90 -0.15865 0.00000 0.00000 0.00095 0.00095 -0.15770 D91 -2.24122 0.00000 0.00000 0.00104 0.00104 -2.24018 D92 1.92714 -0.00002 0.00000 0.00072 0.00072 1.92786 D93 0.48152 -0.00001 0.00000 0.00137 0.00136 0.48288 D94 1.57736 -0.00001 0.00000 -0.00139 -0.00139 1.57597 D95 -1.57738 0.00001 0.00000 0.00147 0.00146 -1.57591 D96 -0.48154 0.00001 0.00000 -0.00129 -0.00129 -0.48283 D97 2.59370 0.00000 0.00000 0.00123 0.00123 2.59493 D98 -2.59365 0.00000 0.00000 -0.00152 -0.00152 -2.59517 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006946 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-4.167176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118422 0.704449 -0.656750 2 6 0 -2.118337 -0.703309 -0.657479 3 6 0 -1.175567 -1.364098 0.115503 4 6 0 -0.729807 -0.779251 1.440274 5 6 0 -0.729468 0.778906 1.440958 6 6 0 -1.176631 1.364960 0.117342 7 1 0 -2.683990 1.245292 -1.413080 8 1 0 -2.683816 -1.243487 -1.414325 9 1 0 -1.073448 -2.444272 0.021279 10 1 0 -1.420078 -1.142275 2.214404 11 1 0 -1.418464 1.141523 2.216448 12 1 0 -1.074141 2.445124 0.023536 13 1 0 0.253651 1.183013 1.706320 14 1 0 0.252773 -1.183968 1.706563 15 6 0 0.739281 -0.694643 -0.998114 16 1 0 0.459972 -1.343937 -1.811129 17 6 0 0.740341 0.694570 -0.998035 18 1 0 0.459841 1.345130 -1.809533 19 8 0 1.823478 1.147430 -0.248692 20 8 0 1.822756 -1.148565 -0.249323 21 6 0 2.431935 -0.000982 0.334701 22 1 0 3.508531 -0.001184 0.118935 23 1 0 2.265255 -0.001126 1.420637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407759 0.000000 3 C 2.400883 1.386708 0.000000 4 C 2.920125 2.516813 1.515178 0.000000 5 C 2.516966 2.920507 2.558965 1.558158 0.000000 6 C 1.386529 2.401019 2.729059 2.558797 1.515049 7 H 1.088307 2.165166 3.379471 4.007398 3.490445 8 H 2.165190 1.088290 2.151683 3.490330 4.007768 9 H 3.386169 2.140901 1.089074 2.214482 3.538742 10 H 3.484480 2.987970 2.124706 1.098880 2.183140 11 H 2.989355 3.486070 3.278888 2.183133 1.098904 12 H 2.140856 3.386261 3.811682 3.538688 2.214536 13 H 3.382286 3.843447 3.325829 2.210984 1.095556 14 H 3.843688 3.382586 2.145710 1.095522 2.210932 15 C 3.200071 2.877862 2.314078 2.848002 3.205876 16 H 3.489498 2.896376 2.527312 3.508000 4.061687 17 C 2.879080 3.200326 3.024696 3.206063 2.848884 18 H 2.896001 3.488601 3.704085 4.060727 3.507243 19 O 3.987646 4.373815 3.928700 3.617178 3.083547 20 O 4.374077 3.987112 3.028117 3.083295 3.617464 21 C 4.710240 4.709847 3.862668 3.438693 3.438967 22 H 5.723828 5.723412 4.878352 4.507198 4.507429 23 H 4.902040 4.901786 3.924324 3.094553 3.094709 6 7 8 9 10 6 C 0.000000 7 H 2.151428 0.000000 8 H 3.379587 2.488780 0.000000 9 H 3.811840 4.273654 2.469034 0.000000 10 H 3.277676 4.522896 3.843820 2.573936 0.000000 11 H 2.124770 3.845230 4.524589 4.218499 2.283800 12 H 1.089064 2.468821 4.273682 4.889397 4.217702 13 H 2.145615 4.285355 4.924941 4.213995 2.909723 14 H 3.326537 4.925247 4.285679 2.487451 1.748734 15 C 3.026041 3.956556 3.491713 2.717784 3.896598 16 H 3.706156 4.092316 3.170323 2.630558 4.447490 17 C 2.316953 3.493079 3.956541 3.765789 4.284994 18 H 2.528099 3.170302 4.091420 4.479109 5.090516 19 O 3.030174 4.656463 5.233631 4.622272 4.672285 20 O 3.930468 5.234085 4.655689 3.184350 4.072587 21 C 3.864556 5.548029 5.547416 4.284345 4.435520 22 H 4.880276 6.499853 6.499182 5.193529 5.475789 23 H 3.925729 5.837682 5.837275 4.367391 3.938777 11 12 13 14 15 11 H 0.000000 12 H 2.574256 0.000000 13 H 1.748691 2.487512 0.000000 14 H 2.908767 4.214688 2.366981 0.000000 15 C 4.284947 3.767016 3.327971 2.791309 0.000000 16 H 5.091896 4.480679 4.335953 3.527418 1.077307 17 C 3.897833 2.720366 2.790874 3.328886 1.389213 18 H 4.447247 2.631203 3.525622 4.336144 2.212953 19 O 4.072730 3.186583 2.507527 3.424260 2.265028 20 O 4.672262 4.623967 3.423870 2.508304 1.393073 21 C 4.435297 4.286353 2.833390 2.833762 2.263324 22 H 5.475456 5.195614 3.810033 3.810446 3.065522 23 H 3.938114 4.368935 2.351669 2.351797 2.942774 16 17 18 19 20 16 H 0.000000 17 C 2.212519 0.000000 18 H 2.689068 1.077236 0.000000 19 O 3.241492 1.392761 2.082022 0.000000 20 O 2.081968 2.264804 3.241961 2.295996 0.000000 21 C 3.208855 2.263066 3.209191 1.424576 1.424475 22 H 3.849915 3.065056 3.850462 2.072165 2.072181 23 H 3.937829 2.942674 3.937756 2.073887 2.073930 21 22 23 21 C 0.000000 22 H 1.098005 0.000000 23 H 1.098653 1.800046 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109945 0.702500 -0.727482 2 6 0 -2.109184 -0.705258 -0.726192 3 6 0 -1.192819 -1.364470 0.079211 4 6 0 -0.792440 -0.777522 1.417476 5 6 0 -0.792845 0.780635 1.415941 6 6 0 -1.195210 1.364587 0.077107 7 1 0 -2.649832 1.241983 -1.503300 8 1 0 -2.648463 -1.246796 -1.500977 9 1 0 -1.087068 -2.444724 -0.009956 10 1 0 -1.508357 -1.139803 2.168310 11 1 0 -1.507871 1.143997 2.167138 12 1 0 -1.090102 2.444670 -0.014722 13 1 0 0.180538 1.185620 1.713857 14 1 0 0.180748 -1.181359 1.717458 15 6 0 0.758325 -0.695612 -0.969894 16 1 0 0.507004 -1.346199 -1.790969 17 6 0 0.758739 0.693600 -0.971768 18 1 0 0.505574 1.342868 -1.793227 19 8 0 1.815673 1.148074 -0.186831 20 8 0 1.816037 -1.147920 -0.184200 21 6 0 2.404561 0.000800 0.418471 22 1 0 3.487845 0.000843 0.239280 23 1 0 2.201209 0.002107 1.498140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100587 1.0126746 0.9486082 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5199853429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000667 0.000194 -0.000156 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668857 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038837 -0.000016674 -0.000012978 2 6 0.000035980 0.000005218 0.000004894 3 6 -0.000035480 0.000020599 0.000011711 4 6 -0.000005412 -0.000009029 -0.000002933 5 6 -0.000007618 0.000002348 0.000026376 6 6 0.000055569 0.000003226 -0.000012192 7 1 -0.000001449 -0.000002104 0.000000804 8 1 0.000001708 -0.000000453 -0.000002691 9 1 0.000010649 0.000002127 -0.000012121 10 1 0.000002518 0.000000842 0.000002638 11 1 0.000004366 -0.000002668 -0.000000230 12 1 -0.000014553 0.000002542 0.000003199 13 1 0.000003598 0.000004749 -0.000014573 14 1 0.000016866 -0.000006742 -0.000005921 15 6 0.000065924 -0.000022793 -0.000008964 16 1 -0.000014181 -0.000002996 0.000013474 17 6 -0.000067340 0.000032884 0.000035725 18 1 0.000018164 0.000002910 -0.000014875 19 8 0.000027607 -0.000054005 0.000011468 20 8 -0.000000600 0.000049265 0.000021463 21 6 -0.000044364 -0.000004395 -0.000039278 22 1 -0.000000944 -0.000004947 -0.000003932 23 1 -0.000012170 0.000000095 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067340 RMS 0.000022073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047548 RMS 0.000007579 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03921 0.00065 0.00120 0.00212 0.00369 Eigenvalues --- 0.00511 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02291 0.02353 0.02512 Eigenvalues --- 0.02901 0.03109 0.03312 0.03322 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15479 0.16200 Eigenvalues --- 0.16906 0.18892 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33287 0.33982 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40708 0.40978 0.43198 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D82 1 0.56960 0.56043 -0.17337 0.16980 0.14996 D86 R20 D75 D73 D11 1 -0.14651 -0.13143 -0.11817 0.11376 -0.10702 RFO step: Lambda0=8.669272106D-09 Lambda=-4.34419305D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076125 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R2 2.62016 0.00003 0.00000 0.00033 0.00033 2.62050 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 2.62050 -0.00002 0.00000 -0.00036 -0.00036 2.62013 R5 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R6 2.86327 -0.00001 0.00000 -0.00025 -0.00025 2.86302 R7 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R8 4.37297 -0.00001 0.00000 0.00548 0.00548 4.37845 R9 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R10 2.07658 0.00000 0.00000 0.00004 0.00004 2.07663 R11 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R12 2.86303 0.00001 0.00000 0.00025 0.00025 2.86328 R13 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R14 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R15 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R16 4.37841 -0.00002 0.00000 -0.00539 -0.00539 4.37302 R17 4.44401 0.00000 0.00000 0.00131 0.00131 4.44532 R18 4.44425 -0.00001 0.00000 0.00118 0.00118 4.44544 R19 2.03582 0.00000 0.00000 -0.00014 -0.00014 2.03567 R20 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R21 2.63253 -0.00002 0.00000 -0.00063 -0.00063 2.63189 R22 2.03568 0.00001 0.00000 0.00014 0.00014 2.03582 R23 2.63194 -0.00001 0.00000 0.00057 0.00057 2.63251 R24 2.69206 -0.00004 0.00000 -0.00030 -0.00030 2.69176 R25 2.69187 -0.00005 0.00000 0.00008 0.00008 2.69195 R26 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R27 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 A1 2.06761 -0.00001 0.00000 -0.00041 -0.00041 2.06719 A2 2.09051 0.00000 0.00000 0.00007 0.00007 2.09057 A3 2.09930 0.00001 0.00000 0.00018 0.00018 2.09948 A4 2.06720 0.00001 0.00000 0.00040 0.00040 2.06761 A5 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A6 2.09948 -0.00001 0.00000 -0.00018 -0.00018 2.09930 A7 2.09839 0.00001 0.00000 0.00061 0.00061 2.09900 A8 2.08076 0.00000 0.00000 0.00019 0.00019 2.08095 A9 1.72791 0.00000 0.00000 -0.00114 -0.00114 1.72677 A10 2.01628 0.00000 0.00000 0.00029 0.00029 2.01657 A11 1.63650 0.00000 0.00000 -0.00115 -0.00115 1.63534 A12 1.73930 -0.00001 0.00000 -0.00017 -0.00017 1.73913 A13 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A14 1.87929 0.00000 0.00000 0.00020 0.00020 1.87949 A15 1.91112 0.00000 0.00000 0.00003 0.00003 1.91115 A16 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A17 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A18 1.84431 0.00000 0.00000 -0.00014 -0.00014 1.84417 A19 1.96749 0.00000 0.00000 0.00005 0.00005 1.96755 A20 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A21 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A22 1.87951 0.00000 0.00000 -0.00018 -0.00018 1.87932 A23 1.91111 -0.00001 0.00000 0.00000 0.00000 1.91111 A24 1.84418 0.00000 0.00000 0.00013 0.00013 1.84431 A25 2.09897 0.00000 0.00000 -0.00053 -0.00053 2.09844 A26 2.08096 0.00000 0.00000 -0.00023 -0.00023 2.08072 A27 1.72681 0.00000 0.00000 0.00106 0.00106 1.72788 A28 2.01655 0.00000 0.00000 -0.00025 -0.00025 2.01630 A29 1.63529 0.00000 0.00000 0.00117 0.00117 1.63647 A30 1.73924 0.00001 0.00000 0.00003 0.00003 1.73927 A31 2.15609 -0.00001 0.00000 -0.00018 -0.00018 2.15591 A32 2.15573 -0.00001 0.00000 0.00037 0.00037 2.15610 A33 1.54507 -0.00001 0.00000 -0.00193 -0.00193 1.54315 A34 1.86492 -0.00001 0.00000 -0.00124 -0.00124 1.86368 A35 1.86570 0.00000 0.00000 -0.00033 -0.00033 1.86537 A36 2.21798 0.00000 0.00000 0.00100 0.00100 2.21898 A37 1.99424 0.00000 0.00000 0.00061 0.00061 1.99485 A38 1.90204 0.00000 0.00000 0.00060 0.00060 1.90263 A39 1.86370 0.00000 0.00000 0.00123 0.00123 1.86493 A40 1.54326 0.00000 0.00000 0.00176 0.00176 1.54502 A41 1.86539 0.00001 0.00000 0.00033 0.00033 1.86572 A42 2.21890 0.00000 0.00000 -0.00086 -0.00086 2.21804 A43 1.90263 -0.00002 0.00000 -0.00063 -0.00063 1.90200 A44 1.99483 0.00001 0.00000 -0.00059 -0.00059 1.99424 A45 1.86542 0.00001 0.00000 0.00016 0.00016 1.86557 A46 1.86553 0.00000 0.00000 -0.00007 -0.00007 1.86545 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91608 0.00000 0.00000 0.00015 0.00015 1.91623 A49 1.91781 0.00000 0.00000 0.00017 0.00018 1.91798 A50 1.91622 0.00000 0.00000 -0.00015 -0.00015 1.91608 A51 1.91799 0.00000 0.00000 -0.00021 -0.00021 1.91778 A52 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A53 1.05469 0.00001 0.00000 -0.00031 -0.00031 1.05438 A54 1.82325 0.00000 0.00000 -0.00005 -0.00005 1.82320 A55 1.82354 0.00000 0.00000 -0.00052 -0.00052 1.82302 D1 -0.00074 0.00001 0.00000 0.00153 0.00153 0.00079 D2 -2.90041 0.00000 0.00000 0.00080 0.00080 -2.89961 D3 2.89967 0.00000 0.00000 0.00077 0.00077 2.90044 D4 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D5 -0.60023 0.00000 0.00000 -0.00166 -0.00166 -0.60190 D6 2.99586 0.00000 0.00000 0.00088 0.00088 2.99674 D7 1.13867 0.00000 0.00000 0.00025 0.00025 1.13892 D8 2.78380 0.00000 0.00000 -0.00088 -0.00088 2.78291 D9 0.09670 0.00000 0.00000 0.00166 0.00166 0.09836 D10 -1.76048 0.00000 0.00000 0.00103 0.00103 -1.75946 D11 0.60193 -0.00001 0.00000 -0.00174 -0.00174 0.60019 D12 -2.99680 0.00000 0.00000 0.00103 0.00103 -2.99577 D13 -1.13892 -0.00001 0.00000 0.00017 0.00017 -1.13875 D14 -2.78285 0.00000 0.00000 -0.00099 -0.00099 -2.78384 D15 -0.09840 0.00001 0.00000 0.00178 0.00178 -0.09662 D16 1.75948 0.00000 0.00000 0.00093 0.00093 1.76040 D17 -0.57054 0.00000 0.00000 0.00230 0.00230 -0.56824 D18 1.53457 0.00000 0.00000 0.00233 0.00233 1.53690 D19 -2.75142 0.00000 0.00000 0.00228 0.00228 -2.74913 D20 3.01210 -0.00001 0.00000 -0.00034 -0.00034 3.01176 D21 -1.16597 0.00000 0.00000 -0.00032 -0.00032 -1.16629 D22 0.83122 0.00000 0.00000 -0.00036 -0.00036 0.83086 D23 1.22188 0.00000 0.00000 0.00038 0.00038 1.22226 D24 -2.95619 0.00000 0.00000 0.00040 0.00040 -2.95578 D25 -0.95899 0.00000 0.00000 0.00036 0.00036 -0.95863 D26 -1.25599 0.00000 0.00000 -0.00029 -0.00030 -1.25629 D27 0.98662 0.00000 0.00000 -0.00019 -0.00019 0.98643 D28 3.02100 0.00000 0.00000 -0.00027 -0.00027 3.02072 D29 2.90807 -0.00001 0.00000 -0.00046 -0.00047 2.90761 D30 -1.13250 -0.00001 0.00000 -0.00036 -0.00036 -1.13286 D31 0.90188 -0.00001 0.00000 -0.00045 -0.00045 0.90143 D32 0.87138 0.00000 0.00000 -0.00048 -0.00048 0.87090 D33 3.11399 0.00000 0.00000 -0.00038 -0.00038 3.11362 D34 -1.13482 0.00000 0.00000 -0.00046 -0.00046 -1.13528 D35 0.00127 0.00000 0.00000 -0.00240 -0.00240 -0.00113 D36 2.09047 0.00000 0.00000 -0.00258 -0.00258 2.08789 D37 -2.15884 0.00001 0.00000 -0.00242 -0.00242 -2.16126 D38 -2.08773 0.00000 0.00000 -0.00257 -0.00257 -2.09030 D39 0.00147 0.00000 0.00000 -0.00275 -0.00275 -0.00127 D40 2.03534 0.00000 0.00000 -0.00259 -0.00259 2.03276 D41 2.16142 -0.00001 0.00000 -0.00239 -0.00239 2.15903 D42 -2.03256 0.00000 0.00000 -0.00257 -0.00257 -2.03513 D43 0.00131 0.00000 0.00000 -0.00241 -0.00241 -0.00110 D44 1.76968 0.00000 0.00000 0.00163 0.00163 1.77131 D45 -0.42198 0.00000 0.00000 0.00168 0.00168 -0.42031 D46 -2.49391 0.00000 0.00000 0.00180 0.00180 -2.49211 D47 0.56818 0.00000 0.00000 0.00223 0.00223 0.57040 D48 -3.01193 0.00000 0.00000 -0.00022 -0.00022 -3.01215 D49 -1.22234 0.00000 0.00000 0.00036 0.00037 -1.22198 D50 -1.53699 0.00000 0.00000 0.00228 0.00228 -1.53471 D51 1.16608 0.00000 0.00000 -0.00017 -0.00017 1.16591 D52 2.95567 0.00000 0.00000 0.00042 0.00042 2.95609 D53 2.74905 0.00000 0.00000 0.00223 0.00223 2.75127 D54 -0.83107 -0.00001 0.00000 -0.00022 -0.00022 -0.83129 D55 0.95853 0.00000 0.00000 0.00037 0.00037 0.95889 D56 0.42000 0.00000 0.00000 0.00203 0.00203 0.42203 D57 -1.77159 0.00000 0.00000 0.00198 0.00198 -1.76961 D58 2.49183 0.00000 0.00000 0.00213 0.00213 2.49396 D59 -0.98639 0.00000 0.00000 -0.00024 -0.00024 -0.98663 D60 1.25629 0.00000 0.00000 -0.00026 -0.00026 1.25603 D61 -3.02070 0.00001 0.00000 -0.00028 -0.00028 -3.02098 D62 1.13287 0.00000 0.00000 -0.00034 -0.00034 1.13253 D63 -2.90763 0.00000 0.00000 -0.00036 -0.00036 -2.90799 D64 -0.90144 0.00001 0.00000 -0.00037 -0.00037 -0.90181 D65 -3.11363 0.00000 0.00000 -0.00032 -0.00032 -3.11395 D66 -0.87094 0.00000 0.00000 -0.00034 -0.00034 -0.87129 D67 1.13525 0.00001 0.00000 -0.00036 -0.00036 1.13489 D68 -0.45462 0.00000 0.00000 -0.00097 -0.00097 -0.45559 D69 1.26730 0.00000 0.00000 -0.00160 -0.00160 1.26571 D70 0.45550 0.00000 0.00000 -0.00068 -0.00068 0.45482 D71 -1.26594 0.00000 0.00000 -0.00084 -0.00084 -1.26678 D72 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D73 -1.76435 -0.00001 0.00000 -0.00288 -0.00288 -1.76723 D74 2.00935 0.00001 0.00000 0.00082 0.00082 2.01017 D75 1.76724 -0.00001 0.00000 -0.00305 -0.00305 1.76420 D76 0.00295 -0.00002 0.00000 -0.00602 -0.00602 -0.00307 D77 -2.50653 0.00000 0.00000 -0.00233 -0.00233 -2.50886 D78 -2.01017 0.00000 0.00000 0.00084 0.00084 -2.00933 D79 2.50872 -0.00001 0.00000 -0.00214 -0.00214 2.50659 D80 -0.00076 0.00001 0.00000 0.00156 0.00156 0.00080 D81 -1.91065 0.00000 0.00000 -0.00021 -0.00021 -1.91085 D82 2.69411 0.00000 0.00000 0.00196 0.00196 2.69607 D83 0.09896 -0.00001 0.00000 -0.00153 -0.00153 0.09742 D84 1.91057 0.00000 0.00000 0.00034 0.00034 1.91091 D85 -0.09775 -0.00001 0.00000 -0.00095 -0.00095 -0.09870 D86 -2.69622 0.00001 0.00000 0.00232 0.00232 -2.69389 D87 0.15723 0.00000 0.00000 0.00001 0.00001 0.15725 D88 2.23981 0.00000 0.00000 -0.00006 -0.00005 2.23975 D89 -1.92844 0.00000 0.00000 0.00014 0.00014 -1.92830 D90 -0.15770 0.00000 0.00000 0.00094 0.00094 -0.15676 D91 -2.24018 0.00000 0.00000 0.00082 0.00082 -2.23936 D92 1.92786 0.00001 0.00000 0.00106 0.00106 1.92892 D93 0.48288 0.00000 0.00000 0.00016 0.00016 0.48305 D94 1.57597 0.00001 0.00000 -0.00025 -0.00025 1.57571 D95 -1.57591 0.00000 0.00000 0.00013 0.00013 -1.57578 D96 -0.48283 0.00000 0.00000 -0.00028 -0.00028 -0.48312 D97 2.59493 0.00000 0.00000 0.00045 0.00045 2.59538 D98 -2.59517 0.00001 0.00000 0.00004 0.00004 -2.59514 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003073 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-2.128775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118081 0.704552 -0.657002 2 6 0 -2.118650 -0.703203 -0.657353 3 6 0 -1.177193 -1.364624 0.116343 4 6 0 -0.729926 -0.779746 1.440442 5 6 0 -0.729591 0.778427 1.440900 6 6 0 -1.175134 1.364412 0.116557 7 1 0 -2.683297 1.245509 -1.413488 8 1 0 -2.684308 -1.243272 -1.414170 9 1 0 -1.075013 -2.444742 0.021658 10 1 0 -1.419197 -1.142620 2.215566 11 1 0 -1.419667 1.141177 2.215328 12 1 0 -1.072612 2.444616 0.023103 13 1 0 0.253178 1.182538 1.707440 14 1 0 0.252985 -1.184477 1.705669 15 6 0 0.740098 -0.694123 -0.998472 16 1 0 0.459297 -1.344028 -1.810385 17 6 0 0.739538 0.695088 -0.997486 18 1 0 0.460492 1.345157 -1.809973 19 8 0 1.823159 1.147991 -0.248305 20 8 0 1.822996 -1.147946 -0.249408 21 6 0 2.432096 -0.000239 0.334558 22 1 0 3.508619 -0.000292 0.118364 23 1 0 2.265858 -0.000859 1.420555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.401005 1.386515 0.000000 4 C 2.920511 2.516974 1.515047 0.000000 5 C 2.516854 2.920167 2.558802 1.558173 0.000000 6 C 1.386707 2.400873 2.729037 2.558964 1.515181 7 H 1.088290 2.165189 3.379575 4.007771 3.490367 8 H 2.165164 1.088308 2.151416 3.490454 4.007444 9 H 3.386240 2.140839 1.089064 2.214553 3.538698 10 H 3.485990 2.989312 2.124756 1.098904 2.183136 11 H 2.988093 3.484625 3.277739 2.183149 1.098877 12 H 2.140881 3.386146 3.811817 3.538756 2.214498 13 H 3.382592 3.843675 3.326498 2.210959 1.095530 14 H 3.843513 3.382329 2.145651 1.095566 2.211006 15 C 3.200325 2.879042 2.316978 2.848965 3.206076 16 H 3.488532 2.895851 2.528004 3.507213 4.060681 17 C 2.877847 3.200023 3.026035 3.205925 2.847984 18 H 2.896334 3.489453 3.706160 4.061712 3.507942 19 O 3.987110 4.374025 3.930435 3.617496 3.083266 20 O 4.373781 3.987579 3.030158 3.083597 3.617147 21 C 4.709992 4.710343 3.864729 3.439330 3.438979 22 H 5.723438 5.723807 4.880393 4.507849 4.507541 23 H 4.902323 4.902540 3.926248 3.095445 3.095225 6 7 8 9 10 6 C 0.000000 7 H 2.151681 0.000000 8 H 3.379459 2.488781 0.000000 9 H 3.811651 4.273661 2.468798 0.000000 10 H 3.278813 4.524504 3.845207 2.574338 0.000000 11 H 2.124728 3.843950 4.523071 4.217795 2.283797 12 H 1.089076 2.469000 4.273621 4.889359 4.218445 13 H 2.145709 4.285679 4.925224 4.214631 2.908846 14 H 3.325904 4.925010 4.285386 2.487517 1.748696 15 C 3.024727 3.956520 3.492982 2.720287 3.897915 16 H 3.704068 4.091348 3.170077 2.630982 4.447200 17 C 2.314100 3.491679 3.956461 3.766933 4.284975 18 H 2.527283 3.170258 4.092235 4.480623 5.091878 19 O 3.028156 4.655675 5.233989 4.623853 4.672305 20 O 3.928697 5.233582 4.656344 3.186474 4.072829 21 C 3.862889 5.547504 5.548041 4.286410 4.435728 22 H 4.878521 6.499109 6.499692 5.195611 5.475996 23 H 3.924896 5.837754 5.838099 4.369313 3.938945 11 12 13 14 15 11 H 0.000000 12 H 2.573957 0.000000 13 H 1.748735 2.487480 0.000000 14 H 2.909671 4.214089 2.367015 0.000000 15 C 4.285023 3.765796 3.328800 2.791075 0.000000 16 H 5.090493 4.479090 4.336026 3.525714 1.077232 17 C 3.896581 2.717782 2.791197 3.328144 1.389212 18 H 4.447432 2.630472 3.527268 4.336109 2.212550 19 O 4.072525 3.184398 2.508181 3.424013 2.264764 20 O 4.672245 4.622262 3.424140 2.507707 1.392737 21 C 4.435787 4.284542 2.833981 2.833882 2.263029 22 H 5.476150 5.193681 3.810793 3.810641 3.064870 23 H 3.939417 4.367906 2.352363 2.352424 2.942830 16 17 18 19 20 16 H 0.000000 17 C 2.212992 0.000000 18 H 2.689185 1.077308 0.000000 19 O 3.241970 1.393064 2.081957 0.000000 20 O 2.082011 2.265011 3.241503 2.295937 0.000000 21 C 3.209125 2.263310 3.208789 1.424418 1.424517 22 H 3.850202 3.065368 3.849649 2.072142 2.072122 23 H 3.937860 2.942944 3.937946 2.073869 2.073816 21 22 23 21 C 0.000000 22 H 1.098017 0.000000 23 H 1.098647 1.800044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109177 0.705219 -0.726288 2 6 0 -2.109887 -0.702536 -0.727560 3 6 0 -1.195235 -1.364573 0.077141 4 6 0 -0.792987 -0.780596 1.415997 5 6 0 -0.792499 0.777576 1.417465 6 6 0 -1.192888 1.364463 0.079173 7 1 0 -2.648400 1.246730 -1.501128 8 1 0 -2.649657 -1.242049 -1.503439 9 1 0 -1.090025 -2.444643 -0.014722 10 1 0 -1.508144 -1.143873 2.167109 11 1 0 -1.508358 1.139923 2.168319 12 1 0 -1.087143 2.444713 -0.010064 13 1 0 0.180727 1.181389 1.717383 14 1 0 0.180337 -1.185623 1.714089 15 6 0 0.758772 -0.693612 -0.971696 16 1 0 0.505548 -1.342962 -1.793067 17 6 0 0.758330 0.695599 -0.969840 18 1 0 0.507020 1.346222 -1.790891 19 8 0 1.816016 1.147883 -0.184112 20 8 0 1.815640 -1.148052 -0.186692 21 6 0 2.404746 -0.000797 0.418296 22 1 0 3.487971 -0.000852 0.238670 23 1 0 2.201837 -0.002086 1.498042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100873 1.0126481 0.9485867 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5194300259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001059 0.000007 0.000249 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668835 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038573 -0.000000342 0.000010040 2 6 -0.000045442 0.000013962 -0.000013206 3 6 0.000061222 -0.000013274 -0.000011870 4 6 -0.000004211 0.000002877 0.000026815 5 6 -0.000001229 0.000005092 -0.000007680 6 6 -0.000039927 -0.000014883 0.000011687 7 1 0.000002057 0.000000786 -0.000002617 8 1 -0.000001471 0.000002018 0.000001371 9 1 -0.000017520 -0.000003143 0.000007802 10 1 0.000004678 0.000002058 0.000000323 11 1 0.000000788 -0.000000013 0.000002148 12 1 0.000011055 -0.000002177 -0.000008524 13 1 0.000014072 0.000003409 -0.000007234 14 1 -0.000000332 -0.000001416 -0.000020098 15 6 -0.000079069 -0.000022403 0.000030229 16 1 0.000019343 -0.000000301 -0.000017965 17 6 0.000069686 0.000011107 -0.000018873 18 1 -0.000015537 -0.000000746 0.000012948 19 8 -0.000009964 -0.000015321 0.000011430 20 8 0.000020373 0.000021201 -0.000001777 21 6 -0.000016429 0.000005614 -0.000009914 22 1 0.000000038 0.000005569 -0.000000543 23 1 -0.000010755 0.000000323 0.000005508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079069 RMS 0.000020212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031286 RMS 0.000005747 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00081 0.00119 0.00219 0.00468 Eigenvalues --- 0.00519 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01986 0.02298 0.02351 0.02523 Eigenvalues --- 0.02900 0.03113 0.03311 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05447 0.05458 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15482 0.16203 Eigenvalues --- 0.16907 0.18905 0.23033 0.23909 0.25524 Eigenvalues --- 0.26020 0.27568 0.28225 0.29805 0.30385 Eigenvalues --- 0.30981 0.32066 0.33291 0.33989 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38924 Eigenvalues --- 0.40723 0.40982 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D77 D79 D82 1 0.56505 0.56482 -0.17154 0.17134 0.14995 D86 R20 D75 D73 D11 1 -0.14983 -0.13128 -0.11578 0.11526 -0.10628 RFO step: Lambda0=3.262326503D-09 Lambda=-3.26711080D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064774 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62050 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R5 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R6 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R7 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R8 4.37845 -0.00001 0.00000 -0.00278 -0.00278 4.37568 R9 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R10 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R11 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R12 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R14 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R15 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R16 4.37302 0.00000 0.00000 0.00306 0.00306 4.37607 R17 4.44532 -0.00001 0.00000 -0.00455 -0.00455 4.44077 R18 4.44544 0.00000 0.00000 -0.00420 -0.00420 4.44124 R19 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R20 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R21 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R22 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R23 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63220 R24 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R25 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 R26 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R27 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 A1 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A2 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A3 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A4 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A5 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A6 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A7 2.09900 0.00000 0.00000 -0.00027 -0.00027 2.09873 A8 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A9 1.72677 0.00000 0.00000 0.00062 0.00062 1.72739 A10 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A11 1.63534 0.00000 0.00000 0.00051 0.00051 1.63585 A12 1.73913 0.00001 0.00000 0.00008 0.00008 1.73921 A13 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A14 1.87949 0.00000 0.00000 -0.00006 -0.00006 1.87943 A15 1.91115 0.00000 0.00000 -0.00012 -0.00012 1.91103 A16 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A17 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A18 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A19 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A20 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A21 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A22 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A23 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A24 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A25 2.09844 0.00001 0.00000 0.00036 0.00036 2.09881 A26 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A27 1.72788 0.00000 0.00000 -0.00054 -0.00054 1.72733 A28 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A29 1.63647 0.00000 0.00000 -0.00080 -0.00080 1.63566 A30 1.73927 -0.00001 0.00000 0.00005 0.00005 1.73932 A31 2.15591 0.00000 0.00000 -0.00009 -0.00009 2.15582 A32 2.15610 0.00000 0.00000 -0.00053 -0.00053 2.15557 A33 1.54315 0.00001 0.00000 0.00105 0.00105 1.54419 A34 1.86368 0.00001 0.00000 0.00064 0.00064 1.86432 A35 1.86537 0.00001 0.00000 0.00015 0.00015 1.86551 A36 2.21898 0.00000 0.00000 -0.00047 -0.00047 2.21851 A37 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A38 1.90263 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A39 1.86493 -0.00001 0.00000 -0.00065 -0.00065 1.86428 A40 1.54502 0.00000 0.00000 -0.00087 -0.00087 1.54415 A41 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A42 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A43 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A44 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A45 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87436 0.00000 0.00000 -0.00005 -0.00005 1.87432 A48 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A49 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A50 1.91608 0.00000 0.00000 0.00008 0.00008 1.91615 A51 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A52 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A53 1.05438 0.00000 0.00000 0.00118 0.00118 1.05556 A54 1.82320 0.00000 0.00000 0.00066 0.00066 1.82386 A55 1.82302 0.00000 0.00000 0.00100 0.00100 1.82402 D1 0.00079 -0.00001 0.00000 -0.00077 -0.00077 0.00002 D2 -2.89961 0.00000 0.00000 -0.00043 -0.00043 -2.90004 D3 2.90044 0.00000 0.00000 -0.00034 -0.00034 2.90010 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -0.60190 0.00000 0.00000 0.00102 0.00102 -0.60088 D6 2.99674 0.00000 0.00000 -0.00043 -0.00043 2.99631 D7 1.13892 0.00001 0.00000 -0.00017 -0.00017 1.13874 D8 2.78291 0.00000 0.00000 0.00058 0.00058 2.78349 D9 0.09836 0.00000 0.00000 -0.00087 -0.00087 0.09749 D10 -1.75946 0.00000 0.00000 -0.00062 -0.00062 -1.76008 D11 0.60019 0.00000 0.00000 0.00079 0.00079 0.60098 D12 -2.99577 0.00000 0.00000 -0.00058 -0.00058 -2.99635 D13 -1.13875 0.00001 0.00000 -0.00013 -0.00013 -1.13888 D14 -2.78384 0.00000 0.00000 0.00044 0.00044 -2.78341 D15 -0.09662 -0.00001 0.00000 -0.00093 -0.00093 -0.09755 D16 1.76040 0.00000 0.00000 -0.00048 -0.00048 1.75992 D17 -0.56824 0.00000 0.00000 -0.00118 -0.00118 -0.56942 D18 1.53690 0.00000 0.00000 -0.00116 -0.00116 1.53573 D19 -2.74913 0.00000 0.00000 -0.00113 -0.00113 -2.75027 D20 3.01176 0.00001 0.00000 0.00013 0.00013 3.01188 D21 -1.16629 0.00001 0.00000 0.00014 0.00014 -1.16614 D22 0.83086 0.00001 0.00000 0.00017 0.00017 0.83104 D23 1.22226 0.00000 0.00000 -0.00019 -0.00019 1.22207 D24 -2.95578 0.00000 0.00000 -0.00017 -0.00017 -2.95596 D25 -0.95863 0.00000 0.00000 -0.00014 -0.00014 -0.95877 D26 -1.25629 0.00000 0.00000 0.00009 0.00009 -1.25619 D27 0.98643 0.00000 0.00000 0.00011 0.00011 0.98654 D28 3.02072 -0.00001 0.00000 0.00009 0.00009 3.02081 D29 2.90761 0.00000 0.00000 0.00014 0.00014 2.90775 D30 -1.13286 0.00001 0.00000 0.00016 0.00016 -1.13270 D31 0.90143 0.00000 0.00000 0.00014 0.00014 0.90158 D32 0.87090 0.00000 0.00000 0.00017 0.00017 0.87107 D33 3.11362 0.00000 0.00000 0.00019 0.00019 3.11380 D34 -1.13528 -0.00001 0.00000 0.00017 0.00017 -1.13510 D35 -0.00113 0.00000 0.00000 0.00140 0.00140 0.00027 D36 2.08789 0.00000 0.00000 0.00161 0.00161 2.08950 D37 -2.16126 0.00000 0.00000 0.00159 0.00159 -2.15967 D38 -2.09030 0.00000 0.00000 0.00143 0.00143 -2.08887 D39 -0.00127 0.00000 0.00000 0.00164 0.00164 0.00036 D40 2.03276 0.00000 0.00000 0.00162 0.00162 2.03438 D41 2.15903 0.00000 0.00000 0.00128 0.00128 2.16031 D42 -2.03513 0.00000 0.00000 0.00149 0.00149 -2.03365 D43 -0.00110 0.00000 0.00000 0.00147 0.00147 0.00037 D44 1.77131 0.00000 0.00000 -0.00020 -0.00020 1.77111 D45 -0.42031 0.00001 0.00000 -0.00017 -0.00017 -0.42048 D46 -2.49211 0.00000 0.00000 -0.00027 -0.00027 -2.49239 D47 0.57040 0.00000 0.00000 -0.00140 -0.00140 0.56900 D48 -3.01215 0.00001 0.00000 -0.00002 -0.00002 -3.01217 D49 -1.22198 0.00000 0.00000 -0.00035 -0.00035 -1.22232 D50 -1.53471 0.00000 0.00000 -0.00150 -0.00150 -1.53621 D51 1.16591 0.00000 0.00000 -0.00011 -0.00011 1.16580 D52 2.95609 0.00000 0.00000 -0.00044 -0.00044 2.95565 D53 2.75127 0.00000 0.00000 -0.00147 -0.00147 2.74980 D54 -0.83129 0.00001 0.00000 -0.00009 -0.00009 -0.83137 D55 0.95889 0.00000 0.00000 -0.00041 -0.00042 0.95848 D56 0.42203 0.00000 0.00000 -0.00203 -0.00203 0.42001 D57 -1.76961 0.00000 0.00000 -0.00191 -0.00191 -1.77151 D58 2.49396 0.00000 0.00000 -0.00203 -0.00203 2.49193 D59 -0.98663 0.00000 0.00000 0.00016 0.00016 -0.98647 D60 1.25603 0.00000 0.00000 0.00025 0.00025 1.25628 D61 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D62 1.13253 0.00001 0.00000 0.00026 0.00026 1.13279 D63 -2.90799 0.00000 0.00000 0.00034 0.00034 -2.90764 D64 -0.90181 0.00000 0.00000 0.00035 0.00035 -0.90147 D65 -3.11395 0.00000 0.00000 0.00022 0.00022 -3.11373 D66 -0.87129 0.00000 0.00000 0.00030 0.00030 -0.87098 D67 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D68 -0.45559 0.00000 0.00000 0.00134 0.00134 -0.45426 D69 1.26571 0.00000 0.00000 0.00235 0.00235 1.26805 D70 0.45482 0.00000 0.00000 -0.00036 -0.00036 0.45445 D71 -1.26678 0.00000 0.00000 -0.00081 -0.00081 -1.26759 D72 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D73 -1.76723 0.00001 0.00000 0.00141 0.00141 -1.76582 D74 2.01017 -0.00001 0.00000 -0.00046 -0.00046 2.00971 D75 1.76420 0.00001 0.00000 0.00165 0.00165 1.76585 D76 -0.00307 0.00002 0.00000 0.00312 0.00312 0.00005 D77 -2.50886 0.00001 0.00000 0.00126 0.00125 -2.50761 D78 -2.00933 -0.00001 0.00000 -0.00040 -0.00040 -2.00972 D79 2.50659 0.00000 0.00000 0.00108 0.00108 2.50766 D80 0.00080 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D81 -1.91085 0.00000 0.00000 0.00082 0.00082 -1.91004 D82 2.69607 -0.00001 0.00000 -0.00034 -0.00034 2.69573 D83 0.09742 0.00001 0.00000 0.00147 0.00147 0.09889 D84 1.91091 0.00000 0.00000 -0.00092 -0.00092 1.91000 D85 -0.09870 0.00001 0.00000 -0.00021 -0.00021 -0.09891 D86 -2.69389 0.00000 0.00000 -0.00190 -0.00190 -2.69579 D87 0.15725 0.00000 0.00000 0.00110 0.00110 0.15835 D88 2.23975 0.00000 0.00000 0.00112 0.00112 2.24087 D89 -1.92830 0.00000 0.00000 0.00106 0.00106 -1.92724 D90 -0.15676 0.00000 0.00000 -0.00159 -0.00159 -0.15835 D91 -2.23936 0.00000 0.00000 -0.00151 -0.00151 -2.24087 D92 1.92892 0.00000 0.00000 -0.00167 -0.00167 1.92725 D93 0.48305 0.00000 0.00000 -0.00074 -0.00074 0.48231 D94 1.57571 0.00000 0.00000 0.00075 0.00075 1.57647 D95 -1.57578 -0.00001 0.00000 -0.00069 -0.00069 -1.57647 D96 -0.48312 0.00000 0.00000 0.00080 0.00080 -0.48231 D97 2.59538 -0.00001 0.00000 -0.00087 -0.00087 2.59451 D98 -2.59514 0.00000 0.00000 0.00062 0.00062 -2.59452 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003912 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-1.617226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118333 0.704480 -0.656759 2 6 0 -2.118503 -0.703275 -0.657335 3 6 0 -1.176272 -1.364346 0.115872 4 6 0 -0.729521 -0.779483 1.440238 5 6 0 -0.729121 0.778694 1.440801 6 6 0 -1.175932 1.364711 0.116969 7 1 0 -2.683875 1.245371 -1.413061 8 1 0 -2.684148 -1.243409 -1.414102 9 1 0 -1.074135 -2.444492 0.021402 10 1 0 -1.419139 -1.142401 2.215010 11 1 0 -1.418268 1.141416 2.216081 12 1 0 -1.073537 2.444906 0.023326 13 1 0 0.253969 1.182806 1.706218 14 1 0 0.253274 -1.184274 1.705726 15 6 0 0.739680 -0.694390 -0.998520 16 1 0 0.459648 -1.344015 -1.810973 17 6 0 0.739964 0.694831 -0.998000 18 1 0 0.460166 1.345210 -1.809932 19 8 0 1.823395 1.147627 -0.248789 20 8 0 1.822914 -1.148215 -0.249645 21 6 0 2.431431 -0.000645 0.334983 22 1 0 3.508204 -0.000790 0.120145 23 1 0 2.263788 -0.001019 1.420787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920332 2.516921 1.515122 0.000000 5 C 2.516977 2.920409 2.558905 1.558177 0.000000 6 C 1.386607 2.400948 2.729056 2.558885 1.515120 7 H 1.088299 2.165176 3.379515 4.007599 3.490469 8 H 2.165176 1.088299 2.151543 3.490423 4.007680 9 H 3.386189 2.140847 1.089070 2.214522 3.538736 10 H 3.485240 2.988697 2.124764 1.098888 2.183147 11 H 2.989015 3.485647 3.278457 2.183154 1.098886 12 H 2.140840 3.386191 3.811760 3.538739 2.214525 13 H 3.382347 3.843476 3.326075 2.211013 1.095545 14 H 3.843598 3.382417 2.145615 1.095548 2.211002 15 C 3.200293 2.878488 2.315509 2.848391 3.205875 16 H 3.489202 2.896254 2.527722 3.507590 4.061169 17 C 2.878611 3.200247 3.025373 3.205931 2.848331 18 H 2.896378 3.489170 3.705178 4.061192 3.507507 19 O 3.987486 4.373935 3.929502 3.617174 3.083207 20 O 4.373974 3.987349 3.029098 3.083276 3.617107 21 C 4.709682 4.709595 3.863057 3.437992 3.437919 22 H 5.723540 5.723442 4.878895 4.506364 4.506290 23 H 4.900705 4.900636 3.923707 3.092941 3.092872 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379524 2.488780 0.000000 9 H 3.811761 4.273645 2.468890 0.000000 10 H 3.278191 4.523706 3.844594 2.574176 0.000000 11 H 2.124820 3.844898 4.524165 4.218268 2.283818 12 H 1.089071 2.468862 4.273632 4.889398 4.218020 13 H 2.145558 4.285410 4.924982 4.214233 2.909425 14 H 3.326275 4.925125 4.285472 2.487390 1.748739 15 C 3.025521 3.956670 3.492381 2.719011 3.897177 16 H 3.705303 4.092064 3.170344 2.630806 4.447362 17 C 2.315718 3.492569 3.956571 3.766362 4.284925 18 H 2.527873 3.170562 4.091985 4.479923 5.091184 19 O 3.029334 4.656239 5.233828 4.622986 4.672104 20 O 3.929666 5.233921 4.656032 3.185388 4.072526 21 C 3.863262 5.547483 5.547333 4.284823 4.434523 22 H 4.879112 6.499652 6.499480 5.194156 5.474527 23 H 3.923880 5.836399 5.836283 4.366986 3.936685 11 12 13 14 15 11 H 0.000000 12 H 2.574121 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909184 4.214480 2.367081 0.000000 15 C 4.284925 3.766576 3.327970 2.790972 0.000000 16 H 5.091277 4.480092 4.335638 3.526369 1.077270 17 C 3.897142 2.719311 2.790538 3.328369 1.389221 18 H 4.447339 2.631047 3.525932 4.336006 2.212800 19 O 4.072346 3.185780 2.507267 3.423911 2.264853 20 O 4.671988 4.623252 3.423543 2.507697 1.392899 21 C 4.434300 4.285166 2.832345 2.832716 2.263081 22 H 5.474277 5.194531 3.808749 3.809103 3.065488 23 H 3.936392 4.367285 2.349954 2.350202 2.942230 16 17 18 19 20 16 H 0.000000 17 C 2.212780 0.000000 18 H 2.689225 1.077271 0.000000 19 O 3.241682 1.392898 2.081970 0.000000 20 O 2.081965 2.264870 3.241719 2.295842 0.000000 21 C 3.209003 2.263094 3.209030 1.424439 1.424429 22 H 3.850605 3.065500 3.850643 2.072089 2.072083 23 H 3.937364 2.942241 3.937376 2.073841 2.073831 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098670 1.800068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109705 0.703727 -0.726715 2 6 0 -2.109577 -0.704027 -0.726602 3 6 0 -1.193908 -1.364520 0.078359 4 6 0 -0.792325 -0.778918 1.416790 5 6 0 -0.792253 0.779259 1.416597 6 6 0 -1.194145 1.364537 0.078121 7 1 0 -2.649448 1.244130 -1.501981 8 1 0 -2.649194 -1.244650 -1.501803 9 1 0 -1.088420 -2.444690 -0.012069 10 1 0 -1.507683 -1.141607 2.167971 11 1 0 -1.507301 1.142211 2.167945 12 1 0 -1.088855 2.444708 -0.012538 13 1 0 0.181217 1.183712 1.714916 14 1 0 0.181008 -1.183369 1.715569 15 6 0 0.758509 -0.694695 -0.970919 16 1 0 0.506248 -1.344775 -1.792058 17 6 0 0.758500 0.694526 -0.971074 18 1 0 0.506198 1.344450 -1.792326 19 8 0 1.815880 1.147918 -0.185868 20 8 0 1.815883 -1.147923 -0.185608 21 6 0 2.404049 0.000060 0.418703 22 1 0 3.487473 0.000042 0.240409 23 1 0 2.199775 0.000179 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100589 1.0127522 0.9486926 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347855752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000579 -0.000037 -0.000134 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004116 0.000001742 0.000005326 2 6 -0.000004142 0.000000642 -0.000001746 3 6 0.000004936 -0.000000272 0.000000714 4 6 -0.000000613 -0.000000019 0.000004230 5 6 0.000000143 0.000001335 -0.000001288 6 6 -0.000003167 -0.000004399 -0.000001792 7 1 0.000000847 -0.000000089 -0.000000781 8 1 0.000000607 0.000000352 -0.000000298 9 1 -0.000001532 -0.000000177 -0.000001351 10 1 0.000001475 -0.000000312 0.000001346 11 1 -0.000001338 0.000000575 -0.000000256 12 1 0.000001402 -0.000000334 -0.000001725 13 1 0.000000388 0.000000936 0.000002742 14 1 -0.000000711 -0.000001126 -0.000002315 15 6 -0.000009043 -0.000003542 0.000001065 16 1 -0.000000490 -0.000000730 -0.000000812 17 6 0.000002479 0.000002098 -0.000001935 18 1 -0.000001340 -0.000000722 0.000000928 19 8 0.000001318 0.000002999 0.000002350 20 8 0.000002447 -0.000001598 -0.000001772 21 6 0.000002368 0.000001457 -0.000000471 22 1 -0.000000384 0.000000624 -0.000000202 23 1 0.000000233 0.000000560 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009043 RMS 0.000002208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004960 RMS 0.000000903 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00092 0.00101 0.00219 0.00476 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01986 0.02298 0.02350 0.02523 Eigenvalues --- 0.02899 0.03113 0.03309 0.03333 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15483 0.16207 Eigenvalues --- 0.16907 0.18915 0.23060 0.23909 0.25525 Eigenvalues --- 0.26020 0.27572 0.28224 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33295 0.33997 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38924 Eigenvalues --- 0.40725 0.40986 0.43198 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 0.56545 0.56482 0.17122 -0.17091 -0.14971 D82 R20 D73 D75 D5 1 0.14942 -0.13088 0.11626 -0.11582 0.10661 RFO step: Lambda0=9.732592510D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010061 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37568 0.00000 0.00000 0.00020 0.00020 4.37588 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37607 0.00000 0.00000 -0.00018 -0.00018 4.37590 R17 4.44077 0.00000 0.00000 0.00049 0.00049 4.44126 R18 4.44124 0.00000 0.00000 -0.00013 -0.00013 4.44111 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R24 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A12 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A14 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A15 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A16 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A21 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A22 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A23 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A24 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A25 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A26 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A27 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A28 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A29 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A30 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A31 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A32 2.15557 0.00000 0.00000 0.00015 0.00015 2.15572 A33 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A36 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54415 A41 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A42 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A43 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A44 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05552 A54 1.82386 0.00000 0.00000 0.00010 0.00010 1.82396 A55 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90003 D4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.60088 0.00000 0.00000 -0.00006 -0.00006 -0.60094 D6 2.99631 0.00000 0.00000 0.00000 0.00000 2.99630 D7 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D8 2.78349 0.00000 0.00000 -0.00001 -0.00001 2.78348 D9 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D10 -1.76008 0.00000 0.00000 0.00013 0.00013 -1.75994 D11 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D12 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D13 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D14 -2.78341 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D15 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D16 1.75992 0.00000 0.00000 0.00002 0.00002 1.75993 D17 -0.56942 0.00000 0.00000 0.00024 0.00024 -0.56919 D18 1.53573 0.00000 0.00000 0.00027 0.00027 1.53600 D19 -2.75027 0.00000 0.00000 0.00026 0.00026 -2.75001 D20 3.01188 0.00000 0.00000 0.00014 0.00014 3.01202 D21 -1.16614 0.00000 0.00000 0.00017 0.00017 -1.16597 D22 0.83104 0.00000 0.00000 0.00016 0.00016 0.83120 D23 1.22207 0.00000 0.00000 0.00014 0.00014 1.22221 D24 -2.95596 0.00000 0.00000 0.00017 0.00017 -2.95578 D25 -0.95877 0.00000 0.00000 0.00016 0.00016 -0.95861 D26 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D27 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D28 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D29 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90771 D30 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D31 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D32 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D33 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D34 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D35 0.00027 0.00000 0.00000 -0.00030 -0.00030 -0.00003 D36 2.08950 0.00000 0.00000 -0.00036 -0.00036 2.08914 D37 -2.15967 0.00000 0.00000 -0.00036 -0.00036 -2.16003 D38 -2.08887 0.00000 0.00000 -0.00036 -0.00036 -2.08923 D39 0.00036 0.00000 0.00000 -0.00042 -0.00042 -0.00006 D40 2.03438 0.00000 0.00000 -0.00042 -0.00042 2.03396 D41 2.16031 0.00000 0.00000 -0.00036 -0.00036 2.15995 D42 -2.03365 0.00000 0.00000 -0.00042 -0.00042 -2.03407 D43 0.00037 0.00000 0.00000 -0.00042 -0.00042 -0.00005 D44 1.77111 0.00000 0.00000 0.00015 0.00015 1.77126 D45 -0.42048 0.00000 0.00000 0.00020 0.00020 -0.42028 D46 -2.49239 0.00000 0.00000 0.00019 0.00019 -2.49220 D47 0.56900 0.00000 0.00000 0.00024 0.00024 0.56924 D48 -3.01217 0.00000 0.00000 0.00018 0.00018 -3.01199 D49 -1.22232 0.00000 0.00000 0.00015 0.00015 -1.22217 D50 -1.53621 0.00000 0.00000 0.00027 0.00027 -1.53594 D51 1.16580 0.00000 0.00000 0.00021 0.00021 1.16602 D52 2.95565 0.00000 0.00000 0.00019 0.00019 2.95584 D53 2.74980 0.00000 0.00000 0.00027 0.00027 2.75007 D54 -0.83137 0.00000 0.00000 0.00021 0.00021 -0.83116 D55 0.95848 0.00000 0.00000 0.00019 0.00019 0.95866 D56 0.42001 0.00000 0.00000 0.00032 0.00032 0.42033 D57 -1.77151 0.00000 0.00000 0.00028 0.00028 -1.77123 D58 2.49193 0.00000 0.00000 0.00032 0.00032 2.49225 D59 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D60 1.25628 0.00000 0.00000 -0.00005 -0.00005 1.25623 D61 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D62 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13275 D63 -2.90764 0.00000 0.00000 -0.00006 -0.00006 -2.90771 D64 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D65 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D66 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87103 D67 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13515 D68 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D69 1.26805 0.00000 0.00000 -0.00031 -0.00031 1.26774 D70 0.45445 0.00000 0.00000 -0.00005 -0.00005 0.45441 D71 -1.26759 0.00000 0.00000 -0.00019 -0.00019 -1.26778 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D74 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D75 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D76 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D77 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D78 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D79 2.50766 0.00000 0.00000 -0.00003 -0.00003 2.50763 D80 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D81 -1.91004 0.00000 0.00000 0.00002 0.00002 -1.91001 D82 2.69573 0.00000 0.00000 0.00005 0.00005 2.69579 D83 0.09889 0.00000 0.00000 0.00002 0.00002 0.09892 D84 1.91000 0.00000 0.00000 0.00004 0.00004 1.91004 D85 -0.09891 0.00000 0.00000 0.00002 0.00002 -0.09889 D86 -2.69579 0.00000 0.00000 0.00003 0.00003 -2.69576 D87 0.15835 0.00000 0.00000 -0.00001 -0.00001 0.15835 D88 2.24087 0.00000 0.00000 0.00000 0.00000 2.24087 D89 -1.92724 0.00000 0.00000 0.00000 0.00000 -1.92725 D90 -0.15835 0.00000 0.00000 -0.00001 -0.00001 -0.15836 D91 -2.24087 0.00000 0.00000 -0.00002 -0.00002 -2.24089 D92 1.92725 0.00000 0.00000 -0.00002 -0.00002 1.92723 D93 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D94 1.57647 0.00000 0.00000 -0.00002 -0.00002 1.57644 D95 -1.57647 0.00000 0.00000 0.00002 0.00002 -1.57646 D96 -0.48231 0.00000 0.00000 -0.00002 -0.00002 -0.48234 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59453 D98 -2.59452 0.00000 0.00000 -0.00002 -0.00002 -2.59454 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.689281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3157 -DE/DX = 0.0 ! ! R17 R(13,23) 2.35 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2485 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2229 -DE/DX = 0.0 ! ! A9 A(2,3,15) 98.9722 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.7275 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.6492 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7312 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6833 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4941 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2788 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6644 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6695 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7299 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2795 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6655 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6878 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.49 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6689 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2528 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2216 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9689 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5329 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7165 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.6559 -DE/DX = 0.0 ! ! A31 A(5,13,23) 123.5193 -DE/DX = 0.0 ! ! A32 A(4,14,23) 123.5053 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.4756 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8174 -DE/DX = 0.0 ! ! A35 A(3,15,20) 106.8861 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1113 -DE/DX = 0.0 ! ! A37 A(16,15,20) 114.2774 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.993 -DE/DX = 0.0 ! ! A39 A(6,17,15) 106.8152 -DE/DX = 0.0 ! ! A40 A(6,17,18) 88.4734 -DE/DX = 0.0 ! ! A41 A(6,17,19) 106.8889 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1133 -DE/DX = 0.0 ! ! A43 A(15,17,19) 108.9919 -DE/DX = 0.0 ! ! A44 A(18,17,19) 114.2779 -DE/DX = 0.0 ! ! A45 A(17,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3904 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8871 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(13,23,14) 60.4793 -DE/DX = 0.0 ! ! A54 A(13,23,21) 104.4994 -DE/DX = 0.0 ! ! A55 A(14,23,21) 104.5085 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1602 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1634 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4277 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6757 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 65.2451 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4823 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5856 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -100.8449 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4337 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6781 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -65.2531 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4774 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5892 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 100.8359 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6255 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.9911 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5787 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5682 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8152 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.615 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 70.0195 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -169.3639 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) -54.9337 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -71.9746 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) 56.5245 -DE/DX = 0.0 ! ! D28 D(2,3,15,20) 173.0799 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 166.6019 -DE/DX = 0.0 ! ! D30 D(4,3,15,17) -64.899 -DE/DX = 0.0 ! ! D31 D(4,3,15,20) 51.6565 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) 49.9088 -DE/DX = 0.0 ! ! D33 D(9,3,15,17) 178.4079 -DE/DX = 0.0 ! ! D34 D(9,3,15,20) -65.0367 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0154 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.7196 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7401 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6834 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0208 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5611 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7765 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5193 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.021 -DE/DX = 0.0 ! ! D44 D(3,4,14,23) 101.4771 -DE/DX = 0.0 ! ! D45 D(5,4,14,23) -24.0917 -DE/DX = 0.0 ! ! D46 D(10,4,14,23) -142.8033 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6013 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5847 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) -70.0339 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0184 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.7956 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) 169.3464 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5518 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6341 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) 54.9166 -DE/DX = 0.0 ! ! D56 D(4,5,13,23) 24.0647 -DE/DX = 0.0 ! ! D57 D(6,5,13,23) -101.5003 -DE/DX = 0.0 ! ! D58 D(11,5,13,23) 142.7772 -DE/DX = 0.0 ! ! D59 D(1,6,17,15) -56.5205 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) 71.9795 -DE/DX = 0.0 ! ! D61 D(1,6,17,19) -173.075 -DE/DX = 0.0 ! ! D62 D(5,6,17,15) 64.9043 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) -166.5957 -DE/DX = 0.0 ! ! D64 D(5,6,17,19) -51.6502 -DE/DX = 0.0 ! ! D65 D(12,6,17,15) -178.4036 -DE/DX = 0.0 ! ! D66 D(12,6,17,18) -49.9036 -DE/DX = 0.0 ! ! D67 D(12,6,17,19) 65.0419 -DE/DX = 0.0 ! ! D68 D(5,13,23,14) -26.027 -DE/DX = 0.0 ! ! D69 D(5,13,23,21) 72.6542 -DE/DX = 0.0 ! ! D70 D(4,14,23,13) 26.0383 -DE/DX = 0.0 ! ! D71 D(4,14,23,21) -72.6273 -DE/DX = 0.0 ! ! D72 D(3,15,17,6) -0.0012 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) -101.1739 -DE/DX = 0.0 ! ! D74 D(3,15,17,19) 115.1479 -DE/DX = 0.0 ! ! D75 D(16,15,17,6) 101.1755 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0027 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) -143.6754 -DE/DX = 0.0 ! ! D78 D(20,15,17,6) -115.1487 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) 143.6785 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) 0.0004 -DE/DX = 0.0 ! ! D81 D(3,15,20,21) -109.437 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) 154.4541 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) 5.6662 -DE/DX = 0.0 ! ! D84 D(6,17,19,21) 109.4347 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) -5.6669 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -154.4574 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) 9.0728 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 128.3926 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -110.423 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) -9.0725 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -128.3922 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 110.4234 -DE/DX = 0.0 ! ! D93 D(19,21,23,13) 27.6341 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) 90.3249 -DE/DX = 0.0 ! ! D95 D(20,21,23,13) -90.3253 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) -27.6345 -DE/DX = 0.0 ! ! D97 D(22,21,23,13) 148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,14) -148.6548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118333 0.704480 -0.656759 2 6 0 -2.118503 -0.703275 -0.657335 3 6 0 -1.176272 -1.364346 0.115872 4 6 0 -0.729521 -0.779483 1.440238 5 6 0 -0.729121 0.778694 1.440801 6 6 0 -1.175932 1.364711 0.116969 7 1 0 -2.683875 1.245371 -1.413061 8 1 0 -2.684148 -1.243409 -1.414102 9 1 0 -1.074135 -2.444492 0.021402 10 1 0 -1.419139 -1.142401 2.215010 11 1 0 -1.418268 1.141416 2.216081 12 1 0 -1.073537 2.444906 0.023326 13 1 0 0.253969 1.182806 1.706218 14 1 0 0.253274 -1.184274 1.705726 15 6 0 0.739680 -0.694390 -0.998520 16 1 0 0.459648 -1.344015 -1.810973 17 6 0 0.739964 0.694831 -0.998000 18 1 0 0.460166 1.345210 -1.809932 19 8 0 1.823395 1.147627 -0.248789 20 8 0 1.822914 -1.148215 -0.249645 21 6 0 2.431431 -0.000645 0.334983 22 1 0 3.508204 -0.000790 0.120145 23 1 0 2.263788 -0.001019 1.420787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920332 2.516921 1.515122 0.000000 5 C 2.516977 2.920409 2.558905 1.558177 0.000000 6 C 1.386607 2.400948 2.729056 2.558885 1.515120 7 H 1.088299 2.165176 3.379515 4.007599 3.490469 8 H 2.165176 1.088299 2.151543 3.490423 4.007680 9 H 3.386189 2.140847 1.089070 2.214522 3.538736 10 H 3.485240 2.988697 2.124764 1.098888 2.183147 11 H 2.989015 3.485647 3.278457 2.183154 1.098886 12 H 2.140840 3.386191 3.811760 3.538739 2.214525 13 H 3.382347 3.843476 3.326075 2.211013 1.095545 14 H 3.843598 3.382417 2.145615 1.095548 2.211002 15 C 3.200293 2.878488 2.315509 2.848391 3.205875 16 H 3.489202 2.896254 2.527722 3.507590 4.061169 17 C 2.878611 3.200247 3.025373 3.205931 2.848331 18 H 2.896378 3.489170 3.705178 4.061192 3.507507 19 O 3.987486 4.373935 3.929502 3.617174 3.083207 20 O 4.373974 3.987349 3.029098 3.083276 3.617107 21 C 4.709682 4.709595 3.863057 3.437992 3.437919 22 H 5.723540 5.723442 4.878895 4.506364 4.506290 23 H 4.900705 4.900636 3.923707 3.092941 3.092872 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379524 2.488780 0.000000 9 H 3.811761 4.273645 2.468890 0.000000 10 H 3.278191 4.523706 3.844594 2.574176 0.000000 11 H 2.124820 3.844898 4.524165 4.218268 2.283818 12 H 1.089071 2.468862 4.273632 4.889398 4.218020 13 H 2.145558 4.285410 4.924982 4.214233 2.909425 14 H 3.326275 4.925125 4.285472 2.487390 1.748739 15 C 3.025521 3.956670 3.492381 2.719011 3.897177 16 H 3.705303 4.092064 3.170344 2.630806 4.447362 17 C 2.315718 3.492569 3.956571 3.766362 4.284925 18 H 2.527873 3.170562 4.091985 4.479923 5.091184 19 O 3.029334 4.656239 5.233828 4.622986 4.672104 20 O 3.929666 5.233921 4.656032 3.185388 4.072526 21 C 3.863262 5.547483 5.547333 4.284823 4.434523 22 H 4.879112 6.499652 6.499480 5.194156 5.474527 23 H 3.923880 5.836399 5.836283 4.366986 3.936685 11 12 13 14 15 11 H 0.000000 12 H 2.574121 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909184 4.214480 2.367081 0.000000 15 C 4.284925 3.766576 3.327970 2.790972 0.000000 16 H 5.091277 4.480092 4.335638 3.526369 1.077270 17 C 3.897142 2.719311 2.790538 3.328369 1.389221 18 H 4.447339 2.631047 3.525932 4.336006 2.212800 19 O 4.072346 3.185780 2.507267 3.423911 2.264853 20 O 4.671988 4.623252 3.423543 2.507697 1.392899 21 C 4.434300 4.285166 2.832345 2.832716 2.263081 22 H 5.474277 5.194531 3.808749 3.809103 3.065488 23 H 3.936392 4.367285 2.349954 2.350202 2.942230 16 17 18 19 20 16 H 0.000000 17 C 2.212780 0.000000 18 H 2.689225 1.077271 0.000000 19 O 3.241682 1.392898 2.081970 0.000000 20 O 2.081965 2.264870 3.241719 2.295842 0.000000 21 C 3.209003 2.263094 3.209030 1.424439 1.424429 22 H 3.850605 3.065500 3.850643 2.072089 2.072083 23 H 3.937364 2.942241 3.937376 2.073841 2.073831 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098670 1.800068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109705 0.703727 -0.726715 2 6 0 -2.109577 -0.704027 -0.726602 3 6 0 -1.193908 -1.364520 0.078359 4 6 0 -0.792325 -0.778918 1.416790 5 6 0 -0.792253 0.779259 1.416597 6 6 0 -1.194145 1.364537 0.078121 7 1 0 -2.649448 1.244130 -1.501981 8 1 0 -2.649194 -1.244650 -1.501803 9 1 0 -1.088420 -2.444690 -0.012069 10 1 0 -1.507683 -1.141607 2.167971 11 1 0 -1.507301 1.142211 2.167945 12 1 0 -1.088855 2.444708 -0.012538 13 1 0 0.181217 1.183712 1.714916 14 1 0 0.181008 -1.183369 1.715569 15 6 0 0.758509 -0.694695 -0.970919 16 1 0 0.506248 -1.344775 -1.792058 17 6 0 0.758500 0.694526 -0.971074 18 1 0 0.506198 1.344450 -1.792326 19 8 0 1.815880 1.147918 -0.185868 20 8 0 1.815883 -1.147923 -0.185608 21 6 0 2.404049 0.000060 0.418703 22 1 0 3.487473 0.000042 0.240409 23 1 0 2.199775 0.000179 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100589 1.0127522 0.9486926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906197 0.509929 -0.043944 -0.031229 -0.023519 0.553434 2 C 0.509929 4.906265 0.553400 -0.023518 -0.031232 -0.043943 3 C -0.043944 0.553400 4.999290 0.374473 -0.033020 -0.022711 4 C -0.031229 -0.023518 0.374473 5.060580 0.333679 -0.033027 5 C -0.023519 -0.031232 -0.033020 0.333679 5.060601 0.374478 6 C 0.553434 -0.043943 -0.022711 -0.033027 0.374478 4.999248 7 H 0.367130 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367131 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361915 -0.051199 0.005215 0.000137 10 H 0.001689 -0.005866 -0.039438 0.375820 -0.034060 0.002383 11 H -0.005860 0.001687 0.002385 -0.034061 0.375818 -0.039430 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H 0.003492 0.001074 0.001387 -0.027675 0.352741 -0.033822 14 H 0.001073 0.003494 -0.033811 0.352751 -0.027677 0.001390 15 C -0.022830 -0.016903 0.109668 -0.004126 -0.014419 -0.006325 16 H 0.002106 -0.004215 -0.018631 0.000462 0.000286 0.001041 17 C -0.016884 -0.022839 -0.006325 -0.014423 -0.004115 0.109651 18 H -0.004214 0.002107 0.001041 0.000286 0.000460 -0.018621 19 O 0.000580 0.000474 -0.000389 0.000321 -0.004502 -0.010794 20 O 0.000474 0.000580 -0.010800 -0.004492 0.000320 -0.000388 21 C -0.000126 -0.000126 0.000260 -0.000449 -0.000449 0.000260 22 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 23 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000715 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001689 -0.005860 -0.042415 2 C -0.051752 0.367131 -0.042416 -0.005866 0.001687 0.007379 3 C 0.006077 -0.052128 0.361915 -0.039438 0.002385 0.000137 4 C -0.000156 0.005698 -0.051199 0.375820 -0.034061 0.005215 5 C 0.005698 -0.000156 0.005215 -0.034060 0.375818 -0.051200 6 C -0.052126 0.006077 0.000137 0.002383 -0.039430 0.361913 7 H 0.624219 -0.007408 -0.000145 -0.000001 -0.000050 -0.007995 8 H -0.007408 0.624218 -0.007994 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007994 0.613631 -0.000655 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000655 0.602093 -0.012447 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012447 0.602096 -0.000657 12 H -0.007995 -0.000145 -0.000004 -0.000112 -0.000657 0.613633 13 H -0.000199 0.000017 -0.000156 0.004406 -0.042571 -0.000665 14 H 0.000017 -0.000199 -0.000667 -0.042566 0.004404 -0.000156 15 C -0.000074 0.000631 -0.008905 0.002065 0.000341 0.001099 16 H 0.000020 0.000298 -0.000381 -0.000059 0.000003 -0.000034 17 C 0.000631 -0.000074 0.001100 0.000341 0.002064 -0.008900 18 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000379 19 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000523 20 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 21 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 22 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 23 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 13 14 15 16 17 18 1 C 0.003492 0.001073 -0.022830 0.002106 -0.016884 -0.004214 2 C 0.001074 0.003494 -0.016903 -0.004215 -0.022839 0.002107 3 C 0.001387 -0.033811 0.109668 -0.018631 -0.006325 0.001041 4 C -0.027675 0.352751 -0.004126 0.000462 -0.014423 0.000286 5 C 0.352741 -0.027677 -0.014419 0.000286 -0.004115 0.000460 6 C -0.033822 0.001390 -0.006325 0.001041 0.109651 -0.018621 7 H -0.000199 0.000017 -0.000074 0.000020 0.000631 0.000298 8 H 0.000017 -0.000199 0.000631 0.000298 -0.000074 0.000020 9 H -0.000156 -0.000667 -0.008905 -0.000381 0.001100 -0.000034 10 H 0.004406 -0.042566 0.002065 -0.000059 0.000341 0.000003 11 H -0.042571 0.004404 0.000341 0.000003 0.002064 -0.000059 12 H -0.000665 -0.000156 0.001099 -0.000034 -0.008900 -0.000379 13 H 0.605954 -0.012412 0.000553 -0.000050 -0.010515 0.000523 14 H -0.012412 0.605942 -0.010500 0.000522 0.000554 -0.000050 15 C 0.000553 -0.010500 4.923714 0.381034 0.490220 -0.042178 16 H -0.000050 0.000522 0.381034 0.540700 -0.042178 -0.000192 17 C -0.010515 0.000554 0.490220 -0.042178 4.923718 0.381031 18 H 0.000523 -0.000050 -0.042178 -0.000192 0.381031 0.540690 19 O 0.013086 0.000123 -0.039178 0.002500 0.230650 -0.036732 20 O 0.000124 0.013072 0.230647 -0.036732 -0.039176 0.002500 21 C -0.000292 -0.000291 -0.058176 0.005649 -0.058174 0.005649 22 H 0.000259 0.000259 0.003982 0.000081 0.003983 0.000081 23 H -0.001806 -0.001802 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 2 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 3 C -0.000389 -0.010800 0.000260 -0.000074 0.000715 4 C 0.000321 -0.004492 -0.000449 0.000066 0.000521 5 C -0.004502 0.000320 -0.000449 0.000065 0.000523 6 C -0.010794 -0.000388 0.000260 -0.000074 0.000715 7 H -0.000014 0.000001 0.000000 0.000000 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000011 0.000524 -0.000038 0.000000 0.000009 10 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 11 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 12 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 13 H 0.013086 0.000124 -0.000292 0.000259 -0.001806 14 H 0.000123 0.013072 -0.000291 0.000259 -0.001802 15 C -0.039178 0.230647 -0.058176 0.003982 0.004888 16 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 17 C 0.230650 -0.039176 -0.058174 0.003983 0.004888 18 H -0.036732 0.002500 0.005649 0.000081 -0.000394 19 O 8.190559 -0.042486 0.255652 -0.035468 -0.050948 20 O -0.042486 8.190573 0.255655 -0.035469 -0.050949 21 C 0.255652 0.255655 4.669072 0.366229 0.360618 22 H -0.035468 -0.035469 0.366229 0.618286 -0.072751 23 H -0.050948 -0.050949 0.360618 -0.072751 0.665552 Mulliken charges: 1 1 C -0.110655 2 C -0.110652 3 C -0.149478 4 C -0.285516 5 C -0.285534 6 C -0.149465 7 H 0.115828 8 H 0.115826 9 H 0.122809 10 H 0.146382 11 H 0.146374 12 H 0.122802 13 H 0.146546 14 H 0.146531 15 C 0.074773 16 H 0.168165 17 C 0.074773 18 H 0.168164 19 O -0.473951 20 O -0.473953 21 C 0.199142 22 H 0.150538 23 H 0.140552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026670 4 C 0.007397 5 C 0.007386 6 C -0.026663 15 C 0.242937 17 C 0.242937 19 O -0.473951 20 O -0.473953 21 C 0.490232 Electronic spatial extent (au): = 1462.8655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3298 YYYY= -454.0203 ZZZZ= -400.8115 XXXY= 0.0009 XXXZ= 25.2476 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4231 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505347855752D+02 E-N=-2.466038073446D+03 KE= 4.958567315616D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|MAS314|08-D ec-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.1183334602 ,0.70447965,-0.656758627|C,-2.1185030749,-0.7032747578,-0.6573352679|C ,-1.1762724178,-1.3643456425,0.1158721019|C,-0.7295210519,-0.779483473 1,1.4402378692|C,-0.7291211689,0.7786935435,1.4408006825|C,-1.17593200 27,1.3647105545,0.1169686013|H,-2.6838746556,1.2453710987,-1.413061214 8|H,-2.6841482464,-1.2434087963,-1.4141021273|H,-1.0741349832,-2.44449 21377,0.0214021568|H,-1.419139083,-1.1424013397,2.2150097458|H,-1.4182 681204,1.141416353,2.2160807804|H,-1.0735371621,2.4449055177,0.0233257 287|H,0.2539690754,1.1828063514,1.7062175006|H,0.2532741479,-1.1842742 432,1.7057259393|C,0.7396795484,-0.6943896617,-0.9985200738|H,0.459647 89,-1.3440148153,-1.8109729472|C,0.7399635255,0.6948312136,-0.99799991 21|H,0.4601660317,1.3452103054,-1.8099318184|O,1.8233951209,1.14762666 05,-0.2487888332|O,1.8229139762,-1.1482147188,-0.2496450806|C,2.431430 6607,-0.000645475,0.3349833873|H,3.5082038782,-0.0007904583,0.12014492 15|H,2.2637875721,-0.0010187291,1.420787487||Version=EM64W-G09RevD.01| State=1-A|HF=-500.488669|RMSD=5.080e-009|RMSF=2.208e-006|Dipole=0.1110 867,0.0000017,-0.1022988|Quadrupole=-1.0472724,-1.3270301,2.3743025,-0 .0010811,2.0478452,-0.0017654|PG=C01 [X(C9H12O2)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 23 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:35:01 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1183334602,0.70447965,-0.656758627 C,0,-2.1185030749,-0.7032747578,-0.6573352679 C,0,-1.1762724178,-1.3643456425,0.1158721019 C,0,-0.7295210519,-0.7794834731,1.4402378692 C,0,-0.7291211689,0.7786935435,1.4408006825 C,0,-1.1759320027,1.3647105545,0.1169686013 H,0,-2.6838746556,1.2453710987,-1.4130612148 H,0,-2.6841482464,-1.2434087963,-1.4141021273 H,0,-1.0741349832,-2.4444921377,0.0214021568 H,0,-1.419139083,-1.1424013397,2.2150097458 H,0,-1.4182681204,1.141416353,2.2160807804 H,0,-1.0735371621,2.4449055177,0.0233257287 H,0,0.2539690754,1.1828063514,1.7062175006 H,0,0.2532741479,-1.1842742432,1.7057259393 C,0,0.7396795484,-0.6943896617,-0.9985200738 H,0,0.45964789,-1.3440148153,-1.8109729472 C,0,0.7399635255,0.6948312136,-0.9979999121 H,0,0.4601660317,1.3452103054,-1.8099318184 O,0,1.8233951209,1.1476266605,-0.2487888332 O,0,1.8229139762,-1.1482147188,-0.2496450806 C,0,2.4314306607,-0.000645475,0.3349833873 H,0,3.5082038782,-0.0007904583,0.1201449215 H,0,2.2637875721,-0.0010187291,1.420787487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3157 calculate D2E/DX2 analytically ! ! R17 R(13,23) 2.35 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4535 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2863 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2485 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2229 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 98.9722 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 93.7275 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.6492 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7312 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6833 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4941 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2788 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6644 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6695 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7299 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2795 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6655 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6878 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.49 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6689 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2528 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2216 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 98.9689 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5329 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.7165 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.6559 calculate D2E/DX2 analytically ! ! A31 A(5,13,23) 123.5193 calculate D2E/DX2 analytically ! ! A32 A(4,14,23) 123.5053 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.4756 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8174 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 106.8861 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1113 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 114.2774 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 108.993 calculate D2E/DX2 analytically ! ! A39 A(6,17,15) 106.8152 calculate D2E/DX2 analytically ! ! A40 A(6,17,18) 88.4734 calculate D2E/DX2 analytically ! ! A41 A(6,17,19) 106.8889 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1133 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 108.9919 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 114.2779 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 106.8821 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3904 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8871 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8869 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(13,23,14) 60.4793 calculate D2E/DX2 analytically ! ! A54 A(13,23,21) 104.4994 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 104.5085 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1602 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1634 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6757 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.2451 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4823 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5856 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -100.8449 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4337 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6781 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -65.2531 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4774 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5892 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 100.8359 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6255 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.9911 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5787 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5682 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8152 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.615 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 70.0195 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -169.3639 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) -54.9337 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -71.9746 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) 56.5245 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,20) 173.0799 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 166.6019 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,17) -64.899 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,20) 51.6565 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) 49.9088 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,17) 178.4079 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,20) -65.0367 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0154 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.7196 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7401 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6834 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0208 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5611 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7765 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5193 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.021 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,23) 101.4771 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,23) -24.0917 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,23) -142.8033 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6013 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5847 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -70.0339 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -88.0184 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.7956 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 169.3464 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5518 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6341 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 54.9166 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,23) 24.0647 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,23) -101.5003 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,23) 142.7772 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,15) -56.5205 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,18) 71.9795 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,19) -173.075 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,15) 64.9043 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,18) -166.5957 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,19) -51.6502 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,15) -178.4036 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,18) -49.9036 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,19) 65.0419 calculate D2E/DX2 analytically ! ! D68 D(5,13,23,14) -26.027 calculate D2E/DX2 analytically ! ! D69 D(5,13,23,21) 72.6542 calculate D2E/DX2 analytically ! ! D70 D(4,14,23,13) 26.0383 calculate D2E/DX2 analytically ! ! D71 D(4,14,23,21) -72.6273 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,6) -0.0012 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -101.1739 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) 115.1479 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,6) 101.1755 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0027 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -143.6754 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,6) -115.1487 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 143.6785 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) 0.0004 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) -109.437 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 154.4541 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 5.6662 calculate D2E/DX2 analytically ! ! D84 D(6,17,19,21) 109.4347 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -5.6669 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -154.4574 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 9.0728 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 128.3926 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -110.423 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -9.0725 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -128.3922 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 110.4234 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,13) 27.6341 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) 90.3249 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,13) -90.3253 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) -27.6345 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,13) 148.6543 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) -148.6548 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 -2.118333 0.704480 -0.656759 2 6 0 -2.118503 -0.703275 -0.657335 3 6 0 -1.176272 -1.364346 0.115872 4 6 0 -0.729521 -0.779483 1.440238 5 6 0 -0.729121 0.778694 1.440801 6 6 0 -1.175932 1.364711 0.116969 7 1 0 -2.683875 1.245371 -1.413061 8 1 0 -2.684148 -1.243409 -1.414102 9 1 0 -1.074135 -2.444492 0.021402 10 1 0 -1.419139 -1.142401 2.215010 11 1 0 -1.418268 1.141416 2.216081 12 1 0 -1.073537 2.444906 0.023326 13 1 0 0.253969 1.182806 1.706218 14 1 0 0.253274 -1.184274 1.705726 15 6 0 0.739680 -0.694390 -0.998520 16 1 0 0.459648 -1.344015 -1.810973 17 6 0 0.739964 0.694831 -0.998000 18 1 0 0.460166 1.345210 -1.809932 19 8 0 1.823395 1.147627 -0.248789 20 8 0 1.822914 -1.148215 -0.249645 21 6 0 2.431431 -0.000645 0.334983 22 1 0 3.508204 -0.000790 0.120145 23 1 0 2.263788 -0.001019 1.420787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920332 2.516921 1.515122 0.000000 5 C 2.516977 2.920409 2.558905 1.558177 0.000000 6 C 1.386607 2.400948 2.729056 2.558885 1.515120 7 H 1.088299 2.165176 3.379515 4.007599 3.490469 8 H 2.165176 1.088299 2.151543 3.490423 4.007680 9 H 3.386189 2.140847 1.089070 2.214522 3.538736 10 H 3.485240 2.988697 2.124764 1.098888 2.183147 11 H 2.989015 3.485647 3.278457 2.183154 1.098886 12 H 2.140840 3.386191 3.811760 3.538739 2.214525 13 H 3.382347 3.843476 3.326075 2.211013 1.095545 14 H 3.843598 3.382417 2.145615 1.095548 2.211002 15 C 3.200293 2.878488 2.315509 2.848391 3.205875 16 H 3.489202 2.896254 2.527722 3.507590 4.061169 17 C 2.878611 3.200247 3.025373 3.205931 2.848331 18 H 2.896378 3.489170 3.705178 4.061192 3.507507 19 O 3.987486 4.373935 3.929502 3.617174 3.083207 20 O 4.373974 3.987349 3.029098 3.083276 3.617107 21 C 4.709682 4.709595 3.863057 3.437992 3.437919 22 H 5.723540 5.723442 4.878895 4.506364 4.506290 23 H 4.900705 4.900636 3.923707 3.092941 3.092872 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379524 2.488780 0.000000 9 H 3.811761 4.273645 2.468890 0.000000 10 H 3.278191 4.523706 3.844594 2.574176 0.000000 11 H 2.124820 3.844898 4.524165 4.218268 2.283818 12 H 1.089071 2.468862 4.273632 4.889398 4.218020 13 H 2.145558 4.285410 4.924982 4.214233 2.909425 14 H 3.326275 4.925125 4.285472 2.487390 1.748739 15 C 3.025521 3.956670 3.492381 2.719011 3.897177 16 H 3.705303 4.092064 3.170344 2.630806 4.447362 17 C 2.315718 3.492569 3.956571 3.766362 4.284925 18 H 2.527873 3.170562 4.091985 4.479923 5.091184 19 O 3.029334 4.656239 5.233828 4.622986 4.672104 20 O 3.929666 5.233921 4.656032 3.185388 4.072526 21 C 3.863262 5.547483 5.547333 4.284823 4.434523 22 H 4.879112 6.499652 6.499480 5.194156 5.474527 23 H 3.923880 5.836399 5.836283 4.366986 3.936685 11 12 13 14 15 11 H 0.000000 12 H 2.574121 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909184 4.214480 2.367081 0.000000 15 C 4.284925 3.766576 3.327970 2.790972 0.000000 16 H 5.091277 4.480092 4.335638 3.526369 1.077270 17 C 3.897142 2.719311 2.790538 3.328369 1.389221 18 H 4.447339 2.631047 3.525932 4.336006 2.212800 19 O 4.072346 3.185780 2.507267 3.423911 2.264853 20 O 4.671988 4.623252 3.423543 2.507697 1.392899 21 C 4.434300 4.285166 2.832345 2.832716 2.263081 22 H 5.474277 5.194531 3.808749 3.809103 3.065488 23 H 3.936392 4.367285 2.349954 2.350202 2.942230 16 17 18 19 20 16 H 0.000000 17 C 2.212780 0.000000 18 H 2.689225 1.077271 0.000000 19 O 3.241682 1.392898 2.081970 0.000000 20 O 2.081965 2.264870 3.241719 2.295842 0.000000 21 C 3.209003 2.263094 3.209030 1.424439 1.424429 22 H 3.850605 3.065500 3.850643 2.072089 2.072083 23 H 3.937364 2.942241 3.937376 2.073841 2.073831 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098670 1.800068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109705 0.703727 -0.726715 2 6 0 -2.109577 -0.704027 -0.726602 3 6 0 -1.193908 -1.364520 0.078359 4 6 0 -0.792325 -0.778918 1.416790 5 6 0 -0.792253 0.779259 1.416597 6 6 0 -1.194145 1.364537 0.078121 7 1 0 -2.649448 1.244130 -1.501981 8 1 0 -2.649194 -1.244650 -1.501803 9 1 0 -1.088420 -2.444690 -0.012069 10 1 0 -1.507683 -1.141607 2.167971 11 1 0 -1.507301 1.142211 2.167945 12 1 0 -1.088855 2.444708 -0.012538 13 1 0 0.181217 1.183712 1.714916 14 1 0 0.181008 -1.183369 1.715569 15 6 0 0.758509 -0.694695 -0.970919 16 1 0 0.506248 -1.344775 -1.792058 17 6 0 0.758500 0.694526 -0.971074 18 1 0 0.506198 1.344450 -1.792326 19 8 0 1.815880 1.147918 -0.185868 20 8 0 1.815883 -1.147923 -0.185608 21 6 0 2.404049 0.000060 0.418703 22 1 0 3.487473 0.000042 0.240409 23 1 0 2.199775 0.000179 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100589 1.0127522 0.9486926 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347855752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\Exo_Molecule_PM6_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.97D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906198 0.509929 -0.043944 -0.031229 -0.023519 0.553434 2 C 0.509929 4.906266 0.553400 -0.023518 -0.031232 -0.043943 3 C -0.043944 0.553400 4.999289 0.374473 -0.033020 -0.022711 4 C -0.031229 -0.023518 0.374473 5.060580 0.333679 -0.033027 5 C -0.023519 -0.031232 -0.033020 0.333679 5.060601 0.374478 6 C 0.553434 -0.043943 -0.022711 -0.033027 0.374478 4.999249 7 H 0.367130 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367131 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361915 -0.051199 0.005215 0.000137 10 H 0.001689 -0.005866 -0.039438 0.375820 -0.034060 0.002383 11 H -0.005860 0.001687 0.002385 -0.034061 0.375818 -0.039430 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H 0.003492 0.001074 0.001387 -0.027675 0.352741 -0.033822 14 H 0.001073 0.003494 -0.033811 0.352751 -0.027677 0.001390 15 C -0.022830 -0.016903 0.109668 -0.004126 -0.014419 -0.006325 16 H 0.002106 -0.004215 -0.018631 0.000462 0.000286 0.001041 17 C -0.016884 -0.022839 -0.006325 -0.014423 -0.004115 0.109651 18 H -0.004214 0.002107 0.001041 0.000286 0.000460 -0.018621 19 O 0.000580 0.000474 -0.000389 0.000321 -0.004502 -0.010794 20 O 0.000474 0.000580 -0.010800 -0.004492 0.000320 -0.000388 21 C -0.000126 -0.000126 0.000260 -0.000449 -0.000449 0.000260 22 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 23 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000715 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001689 -0.005860 -0.042415 2 C -0.051752 0.367131 -0.042416 -0.005866 0.001687 0.007379 3 C 0.006077 -0.052128 0.361915 -0.039438 0.002385 0.000137 4 C -0.000156 0.005698 -0.051199 0.375820 -0.034061 0.005215 5 C 0.005698 -0.000156 0.005215 -0.034060 0.375818 -0.051200 6 C -0.052126 0.006077 0.000137 0.002383 -0.039430 0.361913 7 H 0.624219 -0.007408 -0.000145 -0.000001 -0.000050 -0.007995 8 H -0.007408 0.624218 -0.007994 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007994 0.613631 -0.000655 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000655 0.602093 -0.012447 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012447 0.602097 -0.000657 12 H -0.007995 -0.000145 -0.000004 -0.000112 -0.000657 0.613633 13 H -0.000199 0.000017 -0.000156 0.004406 -0.042571 -0.000665 14 H 0.000017 -0.000199 -0.000667 -0.042566 0.004404 -0.000156 15 C -0.000074 0.000631 -0.008905 0.002065 0.000341 0.001099 16 H 0.000020 0.000298 -0.000381 -0.000059 0.000003 -0.000034 17 C 0.000631 -0.000074 0.001100 0.000341 0.002064 -0.008900 18 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000379 19 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000523 20 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 21 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 22 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 23 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 13 14 15 16 17 18 1 C 0.003492 0.001073 -0.022830 0.002106 -0.016884 -0.004214 2 C 0.001074 0.003494 -0.016903 -0.004215 -0.022839 0.002107 3 C 0.001387 -0.033811 0.109668 -0.018631 -0.006325 0.001041 4 C -0.027675 0.352751 -0.004126 0.000462 -0.014423 0.000286 5 C 0.352741 -0.027677 -0.014419 0.000286 -0.004115 0.000460 6 C -0.033822 0.001390 -0.006325 0.001041 0.109651 -0.018621 7 H -0.000199 0.000017 -0.000074 0.000020 0.000631 0.000298 8 H 0.000017 -0.000199 0.000631 0.000298 -0.000074 0.000020 9 H -0.000156 -0.000667 -0.008905 -0.000381 0.001100 -0.000034 10 H 0.004406 -0.042566 0.002065 -0.000059 0.000341 0.000003 11 H -0.042571 0.004404 0.000341 0.000003 0.002064 -0.000059 12 H -0.000665 -0.000156 0.001099 -0.000034 -0.008900 -0.000379 13 H 0.605954 -0.012412 0.000553 -0.000050 -0.010515 0.000523 14 H -0.012412 0.605942 -0.010500 0.000522 0.000554 -0.000050 15 C 0.000553 -0.010500 4.923714 0.381034 0.490221 -0.042178 16 H -0.000050 0.000522 0.381034 0.540700 -0.042178 -0.000192 17 C -0.010515 0.000554 0.490221 -0.042178 4.923717 0.381031 18 H 0.000523 -0.000050 -0.042178 -0.000192 0.381031 0.540690 19 O 0.013086 0.000123 -0.039178 0.002500 0.230651 -0.036732 20 O 0.000124 0.013072 0.230647 -0.036732 -0.039176 0.002500 21 C -0.000292 -0.000291 -0.058176 0.005649 -0.058174 0.005649 22 H 0.000259 0.000259 0.003982 0.000081 0.003983 0.000081 23 H -0.001806 -0.001802 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 2 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 3 C -0.000389 -0.010800 0.000260 -0.000074 0.000715 4 C 0.000321 -0.004492 -0.000449 0.000066 0.000521 5 C -0.004502 0.000320 -0.000449 0.000065 0.000523 6 C -0.010794 -0.000388 0.000260 -0.000074 0.000715 7 H -0.000014 0.000001 0.000000 0.000000 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000011 0.000524 -0.000038 0.000000 0.000009 10 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 11 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 12 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 13 H 0.013086 0.000124 -0.000292 0.000259 -0.001806 14 H 0.000123 0.013072 -0.000291 0.000259 -0.001802 15 C -0.039178 0.230647 -0.058176 0.003982 0.004888 16 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 17 C 0.230651 -0.039176 -0.058174 0.003983 0.004888 18 H -0.036732 0.002500 0.005649 0.000081 -0.000394 19 O 8.190559 -0.042486 0.255652 -0.035468 -0.050948 20 O -0.042486 8.190573 0.255656 -0.035469 -0.050949 21 C 0.255652 0.255656 4.669072 0.366229 0.360618 22 H -0.035468 -0.035469 0.366229 0.618286 -0.072751 23 H -0.050948 -0.050949 0.360618 -0.072751 0.665552 Mulliken charges: 1 1 C -0.110655 2 C -0.110653 3 C -0.149478 4 C -0.285516 5 C -0.285534 6 C -0.149465 7 H 0.115828 8 H 0.115826 9 H 0.122809 10 H 0.146382 11 H 0.146374 12 H 0.122802 13 H 0.146545 14 H 0.146531 15 C 0.074773 16 H 0.168165 17 C 0.074774 18 H 0.168163 19 O -0.473951 20 O -0.473953 21 C 0.199142 22 H 0.150538 23 H 0.140552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026669 4 C 0.007397 5 C 0.007386 6 C -0.026664 15 C 0.242937 17 C 0.242937 19 O -0.473951 20 O -0.473953 21 C 0.490232 APT charges: 1 1 C -0.099143 2 C -0.099232 3 C 0.123538 4 C 0.068950 5 C 0.068938 6 C 0.123489 7 H 0.001912 8 H 0.001912 9 H -0.027086 10 H -0.041898 11 H -0.041896 12 H -0.027094 13 H -0.021292 14 H -0.021305 15 C 0.345730 16 H 0.008168 17 C 0.345744 18 H 0.008172 19 O -0.678530 20 O -0.678473 21 C 0.788416 22 H -0.078332 23 H -0.070689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097231 2 C -0.097320 3 C 0.096453 4 C 0.005748 5 C 0.005750 6 C 0.096395 15 C 0.353898 17 C 0.353916 19 O -0.678530 20 O -0.678473 21 C 0.639394 Electronic spatial extent (au): = 1462.8656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3307 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3300 YYYY= -454.0203 ZZZZ= -400.8115 XXXY= 0.0009 XXXZ= 25.2476 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4231 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505347855752D+02 E-N=-2.466038063869D+03 KE= 4.958567289195D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8214 -6.6123 -0.0001 0.0005 0.0007 1.1631 Low frequencies --- 12.4765 98.5354 123.3748 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5927119 5.1133307 9.0019452 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8214 98.5306 123.3713 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 2 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 5 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 6 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 7 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 8 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 9 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 10 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 12 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 13 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 15 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 16 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 17 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 18 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1430 173.0657 200.1018 Red. masses -- 4.5151 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 5 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 6 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 7 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 8 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 9 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 10 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 12 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 15 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 16 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 17 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 18 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2594 278.3732 369.6638 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 11 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 12 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8228 539.4787 592.9144 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 2 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 3 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 -0.11 -0.03 -0.01 4 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 5 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 0.01 0.06 0.04 6 6 -0.11 0.05 0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 7 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 8 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 9 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 10 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 11 1 0.10 -0.10 0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 12 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 13 1 0.02 -0.10 -0.17 0.08 0.09 0.12 -0.05 0.08 0.25 14 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 15 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 16 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.13 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 19 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 20 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6407 707.3967 745.7544 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5963 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 3 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 4 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 5 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 6 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 8 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 9 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 10 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 12 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 13 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 14 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 15 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 16 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 17 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 18 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8986 811.9929 834.9249 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7270 0.0033 19.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 2 6 -0.03 0.00 0.03 0.10 0.04 -0.03 0.06 0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 4 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 5 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 6 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 7 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 8 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 9 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 10 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 11 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 12 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 15 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 16 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 17 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 18 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1805 855.6480 875.8247 Red. masses -- 2.2467 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3580 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 -0.04 0.02 0.03 2 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 3 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 5 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 6 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 7 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 8 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 9 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 10 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 11 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 12 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 13 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 14 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 15 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 16 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 17 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 18 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6737 961.8719 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6127 48.4254 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 2 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 3 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 4 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 5 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 6 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 7 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.25 0.10 0.20 8 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.19 9 1 -0.05 0.11 0.26 -0.06 0.02 0.08 0.50 0.07 -0.15 10 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 11 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 12 1 0.05 0.11 -0.25 0.05 0.02 -0.08 0.50 -0.07 -0.15 13 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 14 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 15 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 16 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 17 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 18 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4941 1007.0751 1012.0949 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9682 19.6775 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 3 6 -0.01 0.10 0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 5 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 6 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 7 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 8 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 9 1 0.13 0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 10 1 0.06 -0.07 0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 11 1 -0.06 -0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 12 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.34 13 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 14 1 0.02 -0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 0.05 15 6 0.01 -0.01 -0.01 0.21 0.06 0.18 0.02 0.02 -0.01 16 1 0.07 -0.04 -0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 17 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 18 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 19 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 0.17 -0.02 -0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2366 1053.6333 1071.1425 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1908 5.9460 96.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 2 6 0.11 0.11 0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 3 6 -0.05 0.13 0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 -0.03 -0.15 -0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 5 6 -0.03 0.15 -0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 6 6 -0.05 -0.13 0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 7 1 -0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 8 1 -0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 9 1 -0.15 0.17 -0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 10 1 -0.03 -0.17 -0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 11 1 -0.03 0.17 -0.06 0.25 0.05 0.38 0.00 -0.12 0.05 12 1 -0.15 -0.17 -0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 14 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 15 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 16 1 0.01 0.13 -0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 17 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 18 1 0.01 -0.13 -0.09 0.06 0.00 0.03 0.29 0.50 0.16 19 8 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3057 1111.4546 1158.1961 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9889 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 6 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 8 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 9 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 10 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 11 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 12 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 13 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 14 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 15 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 16 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 17 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.58 0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 19 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5426 1184.7829 1206.1932 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0242 0.0018 208.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 2 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 5 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 6 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 7 1 0.17 0.38 0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 8 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 9 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 0.10 0.00 0.18 10 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 11 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 12 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 13 1 0.06 -0.28 0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 14 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 15 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 16 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 17 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 18 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1314 1236.3044 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2971 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 6 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 7 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 8 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 9 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 10 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 11 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 12 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 13 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 15 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 16 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 17 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 18 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 19 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2834 1318.7110 1371.3557 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 5 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 6 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 7 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 9 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 10 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 11 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 12 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 14 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 15 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 16 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 18 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 19 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4383 1453.8207 1464.5496 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0460 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 3 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 5 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 6 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 7 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 8 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 9 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 10 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 11 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 12 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 13 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 14 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 16 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 18 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 23 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8108 1521.1472 1540.2827 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0274 1.3330 6.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 2 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 3 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 4 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 5 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 6 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 7 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 8 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 9 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 10 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 11 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 12 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 13 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 14 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 16 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5846 1583.0464 1601.7101 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0772 7.1228 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 5 6 -0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 6 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 7 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 8 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 9 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 10 1 0.28 -0.08 0.22 -0.04 0.03 -0.03 -0.11 0.06 -0.09 11 1 0.28 0.09 0.22 -0.04 -0.03 -0.03 0.11 0.07 0.09 12 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 13 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 -0.04 0.01 0.23 14 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 0.04 0.01 -0.23 15 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 17 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4180 3020.9020 3036.3410 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5767 106.6136 72.4741 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 0.00 0.00 0.00 -0.02 -0.02 0.04 5 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 11 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2215 3069.1162 3087.3837 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5409 7.6584 35.9175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 11 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 14 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4895 3159.2509 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 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 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 8 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 12 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8080 3290.9061 3307.6447 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861541782.016501902.34554 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.0 (Joules/Mol) 121.69934 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.42 1168.28 1201.27 1208.83 1231.09 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429047D-73 -73.367495 -168.934901 Total V=0 0.689655D+16 15.838632 36.469798 Vib (Bot) 0.908436D-87 -87.041706 -200.420934 Vib (Bot) 1 0.208347D+01 0.318787 0.734035 Vib (Bot) 2 0.165513D+01 0.218833 0.503881 Vib (Bot) 3 0.150653D+01 0.177979 0.409812 Vib (Bot) 4 0.116327D+01 0.065682 0.151238 Vib (Bot) 5 0.996431D+00 -0.001553 -0.003576 Vib (Bot) 6 0.801187D+00 -0.096266 -0.221661 Vib (Bot) 7 0.691253D+00 -0.160363 -0.369249 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708034 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146023D+03 2.164422 4.983765 Vib (V=0) 1 0.264263D+01 0.422036 0.971773 Vib (V=0) 2 0.222901D+01 0.348111 0.801556 Vib (V=0) 3 0.208734D+01 0.319593 0.735890 Vib (V=0) 4 0.176618D+01 0.247034 0.568818 Vib (V=0) 5 0.161484D+01 0.208130 0.479238 Vib (V=0) 6 0.144440D+01 0.159689 0.367697 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183905 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004077 0.000001799 0.000005310 2 6 -0.000004160 0.000000591 -0.000001731 3 6 0.000004998 -0.000000251 0.000000768 4 6 -0.000000591 -0.000000011 0.000004181 5 6 0.000000180 0.000001299 -0.000001284 6 6 -0.000003108 -0.000004403 -0.000001783 7 1 0.000000840 -0.000000085 -0.000000788 8 1 0.000000588 0.000000339 -0.000000321 9 1 -0.000001541 -0.000000184 -0.000001361 10 1 0.000001459 -0.000000316 0.000001358 11 1 -0.000001357 0.000000585 -0.000000242 12 1 0.000001393 -0.000000325 -0.000001725 13 1 0.000000366 0.000000937 0.000002737 14 1 -0.000000729 -0.000001122 -0.000002315 15 6 -0.000009019 -0.000003442 0.000001074 16 1 -0.000000489 -0.000000725 -0.000000799 17 6 0.000002561 0.000002026 -0.000001934 18 1 -0.000001342 -0.000000741 0.000000961 19 8 0.000001250 0.000002933 0.000002323 20 8 0.000002418 -0.000001562 -0.000001778 21 6 0.000002360 0.000001479 -0.000000503 22 1 -0.000000399 0.000000620 -0.000000188 23 1 0.000000245 0.000000556 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009019 RMS 0.000002201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004930 RMS 0.000000898 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D82 1 0.56541 0.56535 -0.16959 0.16958 0.14496 D86 D75 D73 R20 D11 1 -0.14494 -0.11839 0.11836 -0.11436 -0.11054 Angle between quadratic step and forces= 74.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R17 4.44077 0.00000 0.00000 0.00039 0.00039 4.44116 R18 4.44124 0.00000 0.00000 -0.00008 -0.00008 4.44116 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R25 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A12 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A15 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A16 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A21 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A22 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A23 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A26 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A27 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A30 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A31 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A32 2.15557 0.00000 0.00000 0.00010 0.00010 2.15568 A33 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A36 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A39 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A41 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A42 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A54 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A55 1.82402 0.00000 0.00000 -0.00003 -0.00003 1.82398 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.60088 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D6 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99629 D7 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D8 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D9 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D10 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D11 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D12 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D13 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D14 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D15 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D16 1.75992 0.00000 0.00000 0.00001 0.00001 1.75993 D17 -0.56942 0.00000 0.00000 0.00021 0.00021 -0.56921 D18 1.53573 0.00000 0.00000 0.00024 0.00024 1.53597 D19 -2.75027 0.00000 0.00000 0.00023 0.00023 -2.75004 D20 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D21 -1.16614 0.00000 0.00000 0.00014 0.00014 -1.16600 D22 0.83104 0.00000 0.00000 0.00014 0.00014 0.83118 D23 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D24 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D25 -0.95877 0.00000 0.00000 0.00013 0.00013 -0.95864 D26 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D27 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D28 3.02081 0.00000 0.00000 -0.00001 -0.00001 3.02080 D29 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D30 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D31 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D32 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D33 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D34 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D35 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D36 2.08950 0.00000 0.00000 -0.00031 -0.00031 2.08919 D37 -2.15967 0.00000 0.00000 -0.00032 -0.00032 -2.15999 D38 -2.08887 0.00000 0.00000 -0.00031 -0.00031 -2.08918 D39 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D40 2.03438 0.00000 0.00000 -0.00036 -0.00036 2.03402 D41 2.16031 0.00000 0.00000 -0.00031 -0.00031 2.16000 D42 -2.03365 0.00000 0.00000 -0.00036 -0.00036 -2.03401 D43 0.00037 0.00000 0.00000 -0.00036 -0.00036 0.00000 D44 1.77111 0.00000 0.00000 0.00013 0.00013 1.77124 D45 -0.42048 0.00000 0.00000 0.00016 0.00016 -0.42032 D46 -2.49239 0.00000 0.00000 0.00015 0.00015 -2.49224 D47 0.56900 0.00000 0.00000 0.00020 0.00020 0.56920 D48 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D49 -1.22232 0.00000 0.00000 0.00013 0.00013 -1.22219 D50 -1.53621 0.00000 0.00000 0.00023 0.00023 -1.53598 D51 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D52 2.95565 0.00000 0.00000 0.00016 0.00016 2.95581 D53 2.74980 0.00000 0.00000 0.00023 0.00023 2.75003 D54 -0.83137 0.00000 0.00000 0.00020 0.00020 -0.83118 D55 0.95848 0.00000 0.00000 0.00016 0.00016 0.95864 D56 0.42001 0.00000 0.00000 0.00030 0.00030 0.42031 D57 -1.77151 0.00000 0.00000 0.00027 0.00027 -1.77124 D58 2.49193 0.00000 0.00000 0.00030 0.00030 2.49223 D59 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D60 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D61 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D62 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D63 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D64 -0.90147 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D65 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D66 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D67 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D68 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D69 1.26805 0.00000 0.00000 -0.00028 -0.00028 1.26777 D70 0.45445 0.00000 0.00000 -0.00002 -0.00002 0.45443 D71 -1.26759 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D74 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D75 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D76 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D78 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D79 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50765 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D82 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D83 0.09889 0.00000 0.00000 0.00003 0.00003 0.09893 D84 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 D85 -0.09891 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D86 -2.69579 0.00000 0.00000 -0.00001 -0.00001 -2.69580 D87 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D88 2.24087 0.00000 0.00000 0.00004 0.00004 2.24092 D89 -1.92724 0.00000 0.00000 0.00004 0.00004 -1.92720 D90 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D91 -2.24087 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D92 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D93 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D94 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D95 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D96 -0.48231 0.00000 0.00000 0.00000 0.00000 -0.48232 D97 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D98 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.520974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3157 -DE/DX = 0.0 ! ! R17 R(13,23) 2.35 -DE/DX = 0.0 ! ! R18 R(14,23) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2485 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2229 -DE/DX = 0.0 ! ! A9 A(2,3,15) 98.9722 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.7275 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.6492 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7312 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6833 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4941 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2788 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6644 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6695 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7299 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2795 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6655 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6878 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.49 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6689 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2528 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2216 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9689 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5329 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7165 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.6559 -DE/DX = 0.0 ! ! A31 A(5,13,23) 123.5193 -DE/DX = 0.0 ! ! A32 A(4,14,23) 123.5053 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.4756 -DE/DX = 0.0 ! ! A34 A(3,15,17) 106.8174 -DE/DX = 0.0 ! ! A35 A(3,15,20) 106.8861 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1113 -DE/DX = 0.0 ! ! A37 A(16,15,20) 114.2774 -DE/DX = 0.0 ! ! A38 A(17,15,20) 108.993 -DE/DX = 0.0 ! ! A39 A(6,17,15) 106.8152 -DE/DX = 0.0 ! ! A40 A(6,17,18) 88.4734 -DE/DX = 0.0 ! ! A41 A(6,17,19) 106.8889 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1133 -DE/DX = 0.0 ! ! A43 A(15,17,19) 108.9919 -DE/DX = 0.0 ! ! A44 A(18,17,19) 114.2779 -DE/DX = 0.0 ! ! A45 A(17,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3904 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8871 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(13,23,14) 60.4793 -DE/DX = 0.0 ! ! A54 A(13,23,21) 104.4994 -DE/DX = 0.0 ! ! A55 A(14,23,21) 104.5085 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1602 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1634 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4277 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6757 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 65.2451 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4823 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5856 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -100.8449 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4337 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6781 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -65.2531 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4774 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5892 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 100.8359 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6255 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.9911 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5787 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5682 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8152 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.615 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 70.0195 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -169.3639 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) -54.9337 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -71.9746 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) 56.5245 -DE/DX = 0.0 ! ! D28 D(2,3,15,20) 173.0799 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 166.6019 -DE/DX = 0.0 ! ! D30 D(4,3,15,17) -64.899 -DE/DX = 0.0 ! ! D31 D(4,3,15,20) 51.6565 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) 49.9088 -DE/DX = 0.0 ! ! D33 D(9,3,15,17) 178.4079 -DE/DX = 0.0 ! ! D34 D(9,3,15,20) -65.0367 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0154 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.7196 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7401 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6834 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0208 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5611 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7765 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5193 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.021 -DE/DX = 0.0 ! ! D44 D(3,4,14,23) 101.4771 -DE/DX = 0.0 ! ! D45 D(5,4,14,23) -24.0917 -DE/DX = 0.0 ! ! D46 D(10,4,14,23) -142.8033 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6013 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5847 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) -70.0339 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0184 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.7956 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) 169.3464 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5518 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6341 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) 54.9166 -DE/DX = 0.0 ! ! D56 D(4,5,13,23) 24.0647 -DE/DX = 0.0 ! ! D57 D(6,5,13,23) -101.5003 -DE/DX = 0.0 ! ! D58 D(11,5,13,23) 142.7772 -DE/DX = 0.0 ! ! D59 D(1,6,17,15) -56.5205 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) 71.9795 -DE/DX = 0.0 ! ! D61 D(1,6,17,19) -173.075 -DE/DX = 0.0 ! ! D62 D(5,6,17,15) 64.9043 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) -166.5957 -DE/DX = 0.0 ! ! D64 D(5,6,17,19) -51.6502 -DE/DX = 0.0 ! ! D65 D(12,6,17,15) -178.4036 -DE/DX = 0.0 ! ! D66 D(12,6,17,18) -49.9036 -DE/DX = 0.0 ! ! D67 D(12,6,17,19) 65.0419 -DE/DX = 0.0 ! ! D68 D(5,13,23,14) -26.027 -DE/DX = 0.0 ! ! D69 D(5,13,23,21) 72.6542 -DE/DX = 0.0 ! ! D70 D(4,14,23,13) 26.0383 -DE/DX = 0.0 ! ! D71 D(4,14,23,21) -72.6273 -DE/DX = 0.0 ! ! D72 D(3,15,17,6) -0.0012 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) -101.1739 -DE/DX = 0.0 ! ! D74 D(3,15,17,19) 115.1479 -DE/DX = 0.0 ! ! D75 D(16,15,17,6) 101.1755 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0027 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) -143.6754 -DE/DX = 0.0 ! ! D78 D(20,15,17,6) -115.1487 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) 143.6785 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) 0.0004 -DE/DX = 0.0 ! ! D81 D(3,15,20,21) -109.437 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) 154.4541 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) 5.6662 -DE/DX = 0.0 ! ! D84 D(6,17,19,21) 109.4347 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) -5.6669 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -154.4574 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) 9.0728 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 128.3926 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -110.423 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) -9.0725 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -128.3922 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 110.4234 -DE/DX = 0.0 ! ! D93 D(19,21,23,13) 27.6341 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) 90.3249 -DE/DX = 0.0 ! ! D95 D(20,21,23,13) -90.3253 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) -27.6345 -DE/DX = 0.0 ! ! D97 D(22,21,23,13) 148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,14) -148.6548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|MAS314|08- Dec-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.1183334602,0.70447965,-0.656 758627|C,-2.1185030749,-0.7032747578,-0.6573352679|C,-1.1762724178,-1. 3643456425,0.1158721019|C,-0.7295210519,-0.7794834731,1.4402378692|C,- 0.7291211689,0.7786935435,1.4408006825|C,-1.1759320027,1.3647105545,0. 1169686013|H,-2.6838746556,1.2453710987,-1.4130612148|H,-2.6841482464, -1.2434087963,-1.4141021273|H,-1.0741349832,-2.4444921377,0.0214021568 |H,-1.419139083,-1.1424013397,2.2150097458|H,-1.4182681204,1.141416353 ,2.2160807804|H,-1.0735371621,2.4449055177,0.0233257287|H,0.2539690754 ,1.1828063514,1.7062175006|H,0.2532741479,-1.1842742432,1.7057259393|C 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00000196|||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 13 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:48:10 2016.