Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5420. 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 02-Mar-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3 lyp ts.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 -1.01113 1.58627 0. C -1.01062 0.17993 -0.00045 C -1.93953 -0.47236 0.80296 C -2.33109 0.1114 2.13644 C -2.33134 1.65236 2.13706 C -1.94073 2.2373 0.80376 H -0.41663 2.13184 -0.72587 H -0.41575 -0.3647 -0.72675 H -2.0986 -1.54621 0.70965 H -3.32257 -0.27871 2.44269 H -3.32272 2.04192 2.44426 H -2.10027 3.31119 0.71142 H -1.61253 2.02396 2.89706 H -1.61269 -0.26059 2.89664 C -3.66259 0.18251 -0.29428 C -3.6626 1.58337 -0.29345 C -5.39581 0.88203 1.06134 O -4.73157 -0.28263 0.50297 H -3.40195 -0.53329 -1.05052 H -3.40273 2.29984 -1.04939 H -6.43771 0.88208 0.71424 O -4.73187 2.04742 0.50422 H -5.25303 0.88144 2.14958 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H11 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) 2.1452 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5075 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1439 calculate D2E/DX2 analytically ! ! R17 R(10,23) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(11,23) 2.2715 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4123 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0734 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0735 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9412 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1496 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.946 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1466 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.154 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1948 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6871 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 95.6148 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8032 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 97.2156 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 98.0363 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8085 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9025 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9333 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5876 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.5673 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7643 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8077 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5886 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5666 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.905 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.93 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7656 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1811 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6826 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6403 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8001 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2495 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0284 calculate D2E/DX2 analytically ! ! A31 A(4,10,23) 123.0084 calculate D2E/DX2 analytically ! ! A32 A(5,11,23) 122.9887 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.7571 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 102.6318 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 87.8077 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 109.2087 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 131.8564 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 111.2141 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.7774 calculate D2E/DX2 analytically ! ! A40 A(6,16,20) 87.8444 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 102.6369 calculate D2E/DX2 analytically ! ! A42 A(15,16,20) 131.838 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 109.2013 calculate D2E/DX2 analytically ! ! A44 A(20,16,22) 111.2035 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 108.2052 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 106.673 calculate D2E/DX2 analytically ! ! A47 A(18,17,23) 108.7387 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.2065 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 115.8995 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 108.7416 calculate D2E/DX2 analytically ! ! A51 A(15,18,17) 107.4019 calculate D2E/DX2 analytically ! ! A52 A(16,22,17) 107.4024 calculate D2E/DX2 analytically ! ! A53 A(10,23,11) 61.4402 calculate D2E/DX2 analytically ! ! A54 A(10,23,17) 103.8158 calculate D2E/DX2 analytically ! ! A55 A(11,23,17) 103.8217 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0094 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.164 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1773 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.3057 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2867 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.4726 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.6303 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7774 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.5915 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.2753 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2589 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.4505 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6552 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8105 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -103.6189 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.5895 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5037 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.6072 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5754 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.6611 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.228 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -67.2335 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 56.6808 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 171.5699 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -58.2626 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) -173.4643 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,19) 75.2805 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 63.1937 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -52.008 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,19) -163.2632 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) 179.6119 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 64.4102 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,19) -46.845 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0341 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.5733 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.2242 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5016 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0376 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.24 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2977 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.1632 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0393 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,23) -98.679 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,23) 26.5185 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,23) 145.0594 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6471 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5728 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 67.2235 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5639 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6559 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -56.6934 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.546 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.2342 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -171.5835 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,23) -26.5706 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,23) 98.6283 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,23) -145.1119 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 58.2623 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,20) -75.2809 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,22) 173.4662 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -63.1917 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,20) 163.2651 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,22) 52.0122 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) -179.6126 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,20) 46.8442 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,22) -64.4087 calculate D2E/DX2 analytically ! ! D68 D(4,10,23,11) -29.1093 calculate D2E/DX2 analytically ! ! D69 D(4,10,23,17) 69.3003 calculate D2E/DX2 analytically ! ! D70 D(5,11,23,10) 29.1308 calculate D2E/DX2 analytically ! ! D71 D(5,11,23,17) -69.269 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,6) 0.0009 calculate D2E/DX2 analytically ! ! D73 D(3,15,16,20) 103.536 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,22) -110.7888 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,6) 110.7781 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,20) -145.6868 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) -0.0116 calculate D2E/DX2 analytically ! ! D78 D(19,15,16,6) -103.4709 calculate D2E/DX2 analytically ! ! D79 D(19,15,16,20) 0.0642 calculate D2E/DX2 analytically ! ! D80 D(19,15,16,22) 145.7394 calculate D2E/DX2 analytically ! ! D81 D(3,15,18,17) 112.0865 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,17) -2.0589 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,17) -155.3378 calculate D2E/DX2 analytically ! ! D84 D(6,16,22,17) -112.0905 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) 2.0774 calculate D2E/DX2 analytically ! ! D86 D(20,16,22,17) 155.294 calculate D2E/DX2 analytically ! ! D87 D(21,17,18,15) 119.49 calculate D2E/DX2 analytically ! ! D88 D(22,17,18,15) 3.2684 calculate D2E/DX2 analytically ! ! D89 D(23,17,18,15) -113.8464 calculate D2E/DX2 analytically ! ! D90 D(18,17,22,16) -3.2754 calculate D2E/DX2 analytically ! ! D91 D(21,17,22,16) -119.496 calculate D2E/DX2 analytically ! ! D92 D(23,17,22,16) 113.8376 calculate D2E/DX2 analytically ! ! D93 D(18,17,23,10) 26.1553 calculate D2E/DX2 analytically ! ! D94 D(18,17,23,11) 89.636 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,10) 148.2596 calculate D2E/DX2 analytically ! ! D96 D(21,17,23,11) -148.2597 calculate D2E/DX2 analytically ! ! D97 D(22,17,23,10) -89.632 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,11) -26.1513 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 -1.011132 1.586271 0.000000 2 6 0 -1.010622 0.179934 -0.000453 3 6 0 -1.939526 -0.472359 0.802956 4 6 0 -2.331094 0.111400 2.136444 5 6 0 -2.331337 1.652362 2.137058 6 6 0 -1.940734 2.237305 0.803756 7 1 0 -0.416633 2.131843 -0.725869 8 1 0 -0.415751 -0.364698 -0.726746 9 1 0 -2.098603 -1.546208 0.709649 10 1 0 -3.322569 -0.278706 2.442694 11 1 0 -3.322719 2.041925 2.444264 12 1 0 -2.100266 3.311193 0.711422 13 1 0 -1.612526 2.023957 2.897064 14 1 0 -1.612690 -0.260587 2.896643 15 6 0 -3.662591 0.182514 -0.294275 16 6 0 -3.662599 1.583368 -0.293449 17 6 0 -5.395810 0.882035 1.061336 18 8 0 -4.731568 -0.282633 0.502970 19 1 0 -3.401954 -0.533286 -1.050515 20 1 0 -3.402732 2.299836 -1.049385 21 1 0 -6.437706 0.882077 0.714238 22 8 0 -4.731870 2.047425 0.504222 23 1 0 -5.253034 0.881443 2.149575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406337 0.000000 3 C 2.396792 1.390617 0.000000 4 C 2.912377 2.512901 1.507412 0.000000 5 C 2.512832 2.912265 2.539249 1.540962 0.000000 6 C 1.390694 2.396797 2.709664 2.539274 1.507456 7 H 1.085340 2.165410 3.382067 3.992516 3.477405 8 H 2.165391 1.085356 2.161821 3.477508 3.992415 9 H 3.390961 2.160443 1.089570 2.199423 3.510344 10 H 3.845469 3.394763 2.153845 1.108600 2.192026 11 H 3.394920 3.845705 3.305864 2.192031 1.108591 12 H 2.160484 3.390999 3.788071 3.510362 2.199444 13 H 2.991024 3.486877 3.274723 2.180082 1.110127 14 H 3.487592 2.991607 2.129600 1.110127 2.180091 15 C 3.014526 2.668197 2.145164 2.772424 3.137526 16 C 2.667658 3.014707 2.897775 3.137511 2.772072 17 C 4.565937 4.566204 3.721161 3.337996 3.337900 18 O 4.193736 3.783232 2.814513 2.930149 3.489349 19 H 3.363352 2.707357 2.361729 3.423313 4.010474 20 H 2.707422 3.363991 3.641044 4.010881 3.423526 21 H 5.518490 5.518789 4.698509 4.413714 4.413618 22 O 3.782961 4.194032 3.773028 3.489422 2.929981 23 H 4.807410 4.807577 3.824330 3.021733 3.021719 6 7 8 9 10 6 C 0.000000 7 H 2.161888 0.000000 8 H 3.382075 2.496541 0.000000 9 H 3.787974 4.291596 2.508224 0.000000 10 H 3.305434 4.928996 4.301434 2.471457 0.000000 11 H 2.153909 4.301530 4.929260 4.169178 2.320632 12 H 1.089592 2.508245 4.291631 4.857402 4.168777 13 H 2.129595 3.816732 4.502215 4.215108 2.903955 14 H 3.275249 4.502984 3.817388 2.582997 1.769204 15 C 2.897004 3.810827 3.320910 2.538189 2.796308 16 C 2.143901 3.320257 3.811132 3.639579 3.327074 17 C 3.720303 5.435837 5.436227 4.109942 2.748417 18 O 3.772176 5.094939 4.488342 2.927771 2.397462 19 H 3.640008 4.015028 3.008431 2.413071 3.503373 20 H 2.361245 3.008267 4.015706 4.425721 4.341650 21 H 4.697597 6.315785 6.316235 4.972364 3.746873 22 O 2.813577 4.487931 5.095341 4.459876 3.339864 23 H 3.823731 5.763892 5.764148 4.232885 2.271246 11 12 13 14 15 11 H 0.000000 12 H 2.471472 0.000000 13 H 1.769212 2.583002 0.000000 14 H 2.903516 4.215511 2.284544 0.000000 15 C 3.327539 3.638807 4.216435 3.818428 0.000000 16 C 2.796581 2.536933 3.817891 4.216513 1.400854 17 C 2.748734 4.108997 4.357421 4.357285 2.308909 18 O 3.340217 4.459012 4.558560 3.931610 1.412329 19 H 4.341828 4.424797 5.032388 4.342337 1.073406 20 H 3.504070 2.412406 4.342281 5.033006 2.262912 21 H 3.747183 4.971318 5.417655 5.417504 3.034427 22 O 2.397811 2.926667 3.931482 4.558496 2.293218 23 H 2.271492 4.232247 3.888107 3.887730 2.998402 16 17 18 19 20 16 C 0.000000 17 C 2.308967 0.000000 18 O 2.293237 1.452392 0.000000 19 H 2.263031 3.230868 2.060101 0.000000 20 H 1.073451 3.230737 3.293138 2.833122 0.000000 21 H 3.034545 1.098191 2.076557 3.785947 3.785693 22 O 1.412434 1.452352 2.330058 3.293319 2.060100 23 H 2.998424 1.097565 2.082860 3.958350 3.958384 21 22 23 21 H 0.000000 22 O 2.076540 0.000000 23 H 1.861086 2.082862 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 2.023226 0.703782 -0.702327 2 6 0 2.023736 -0.702555 -0.702780 3 6 0 1.094832 -1.354848 0.100629 4 6 0 0.703264 -0.771089 1.434117 5 6 0 0.703021 0.769873 1.434731 6 6 0 1.093624 1.354816 0.101429 7 1 0 2.617725 1.249354 -1.428196 8 1 0 2.618607 -1.247187 -1.429073 9 1 0 0.935755 -2.428697 0.007322 10 1 0 -0.288211 -1.161195 1.740367 11 1 0 -0.288361 1.159436 1.741937 12 1 0 0.934092 2.428704 0.009095 13 1 0 1.421832 1.141468 2.194737 14 1 0 1.421668 -1.143076 2.194316 15 6 0 -0.628233 -0.699975 -0.996602 16 6 0 -0.628241 0.700879 -0.995776 17 6 0 -2.361452 -0.000455 0.359009 18 8 0 -1.697210 -1.165122 -0.199357 19 1 0 -0.367596 -1.415775 -1.752842 20 1 0 -0.368374 1.417347 -1.751712 21 1 0 -3.403348 -0.000413 0.011911 22 8 0 -1.697512 1.164936 -0.198105 23 1 0 -2.218676 -0.001046 1.447248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000545 1.0977733 1.0231447 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 660.4875540034 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) = -500.481860348 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 55 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= 2.85D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 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 -19.17042 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12598 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31386 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72263 0.74506 0.77134 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88177 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91399 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01484 1.02674 Alpha virt. eigenvalues -- 1.03800 1.09769 1.09869 1.12962 1.18743 Alpha virt. eigenvalues -- 1.18864 1.22326 1.23675 1.28180 1.29231 Alpha virt. eigenvalues -- 1.37841 1.37963 1.42830 1.44446 1.45101 Alpha virt. eigenvalues -- 1.48260 1.50278 1.51870 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64706 1.66557 1.71387 1.73664 1.77200 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85593 1.86281 1.89940 Alpha virt. eigenvalues -- 1.91559 1.93143 1.96922 1.98777 1.99395 Alpha virt. eigenvalues -- 2.00535 2.02755 2.03240 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12863 2.15875 2.16380 2.21802 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30437 2.31425 2.32075 Alpha virt. eigenvalues -- 2.38544 2.40985 2.41150 2.44513 2.45768 Alpha virt. eigenvalues -- 2.48407 2.52544 2.54762 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69127 2.69856 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84918 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14241 4.01454 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37383 4.41237 4.46798 Alpha virt. eigenvalues -- 4.51206 4.67794 4.94096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926918 0.551149 -0.044506 -0.030724 -0.021548 0.511282 2 C 0.551149 4.926443 0.511493 -0.021570 -0.030719 -0.044465 3 C -0.044506 0.511493 5.029659 0.375318 -0.035375 -0.023856 4 C -0.030724 -0.021570 0.375318 5.061483 0.339185 -0.035359 5 C -0.021548 -0.030719 -0.035375 0.339185 5.061514 0.375270 6 C 0.511282 -0.044465 -0.023856 -0.035359 0.375270 5.029827 7 H 0.368708 -0.050664 0.006254 -0.000187 0.005455 -0.053715 8 H -0.050682 0.368700 -0.053715 0.005457 -0.000188 0.006255 9 H 0.007152 -0.041435 0.363146 -0.050007 0.005445 0.000205 10 H 0.000944 0.003916 -0.034011 0.352013 -0.030480 0.001749 11 H 0.003920 0.000942 0.001755 -0.030483 0.352034 -0.034008 12 H -0.041427 0.007152 0.000207 0.005444 -0.049996 0.363139 13 H -0.006115 0.002116 0.002045 -0.032916 0.372517 -0.038344 14 H 0.002111 -0.006107 -0.038353 0.372529 -0.032927 0.002053 15 C -0.033024 -0.034369 0.159023 -0.009622 -0.018653 -0.011958 16 C -0.034528 -0.032966 -0.011941 -0.018620 -0.009684 0.159193 17 C -0.000148 -0.000147 0.000316 -0.000421 -0.000416 0.000315 18 O 0.000994 0.001068 -0.021053 -0.007178 0.001090 -0.000632 19 H 0.002525 -0.006341 -0.031288 0.001363 0.000293 0.001795 20 H -0.006350 0.002516 0.001796 0.000291 0.001371 -0.031367 21 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 22 O 0.001075 0.000992 -0.000630 0.001084 -0.007167 -0.021082 23 H -0.000070 -0.000069 0.000907 0.000558 0.000554 0.000909 7 8 9 10 11 12 1 C 0.368708 -0.050682 0.007152 0.000944 0.003920 -0.041427 2 C -0.050664 0.368700 -0.041435 0.003916 0.000942 0.007152 3 C 0.006254 -0.053715 0.363146 -0.034011 0.001755 0.000207 4 C -0.000187 0.005457 -0.050007 0.352013 -0.030483 0.005444 5 C 0.005455 -0.000188 0.005445 -0.030480 0.352034 -0.049996 6 C -0.053715 0.006255 0.000205 0.001749 -0.034008 0.363139 7 H 0.622233 -0.007451 -0.000136 0.000016 -0.000192 -0.007466 8 H -0.007451 0.622251 -0.007466 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007466 0.610283 -0.000702 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000702 0.608733 -0.014025 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014025 0.608693 -0.000702 12 H -0.007466 -0.000136 -0.000004 -0.000175 -0.000702 0.610289 13 H -0.000043 0.000006 -0.000125 0.004664 -0.040768 -0.000812 14 H 0.000006 -0.000043 -0.000811 -0.040783 0.004661 -0.000125 15 C -0.000002 0.001182 -0.014254 -0.012473 0.001399 0.001873 16 C 0.001181 -0.000001 0.001865 0.001399 -0.012444 -0.014294 17 C 0.000000 0.000000 -0.000093 -0.000779 -0.000778 -0.000094 18 O 0.000002 -0.000032 0.001398 0.016372 -0.000047 -0.000023 19 H 0.000003 0.000552 -0.001365 0.000687 -0.000069 -0.000049 20 H 0.000554 0.000003 -0.000048 -0.000069 0.000687 -0.001375 21 H 0.000000 0.000000 0.000001 0.000316 0.000316 0.000001 22 O -0.000032 0.000002 -0.000023 -0.000046 0.016350 0.001400 23 H 0.000000 0.000000 0.000011 -0.001637 -0.001632 0.000011 13 14 15 16 17 18 1 C -0.006115 0.002111 -0.033024 -0.034528 -0.000148 0.000994 2 C 0.002116 -0.006107 -0.034369 -0.032966 -0.000147 0.001068 3 C 0.002045 -0.038353 0.159023 -0.011941 0.000316 -0.021053 4 C -0.032916 0.372529 -0.009622 -0.018620 -0.000421 -0.007178 5 C 0.372517 -0.032927 -0.018653 -0.009684 -0.000416 0.001090 6 C -0.038344 0.002053 -0.011958 0.159193 0.000315 -0.000632 7 H -0.000043 0.000006 -0.000002 0.001181 0.000000 0.000002 8 H 0.000006 -0.000043 0.001182 -0.000001 0.000000 -0.000032 9 H -0.000125 -0.000811 -0.014254 0.001865 -0.000093 0.001398 10 H 0.004664 -0.040783 -0.012473 0.001399 -0.000779 0.016372 11 H -0.040768 0.004661 0.001399 -0.012444 -0.000778 -0.000047 12 H -0.000812 -0.000125 0.001873 -0.014294 -0.000094 -0.000023 13 H 0.604320 -0.013178 0.000377 0.002676 -0.000022 -0.000035 14 H -0.013178 0.604342 0.002673 0.000377 -0.000022 0.000097 15 C 0.000377 0.002673 4.956437 0.452982 -0.052121 0.209199 16 C 0.002676 0.000377 0.452982 4.956551 -0.052129 -0.032251 17 C -0.000022 -0.000022 -0.052121 -0.052129 4.680550 0.246415 18 O -0.000035 0.000097 0.209199 -0.032251 0.246415 8.238413 19 H 0.000006 -0.000098 0.382442 -0.039913 0.005573 -0.037951 20 H -0.000098 0.000006 -0.039907 0.382452 0.005571 0.002415 21 H -0.000002 -0.000002 0.003053 0.003055 0.364826 -0.037523 22 O 0.000097 -0.000035 -0.032238 0.209131 0.246448 -0.040235 23 H 0.000046 0.000046 0.005199 0.005195 0.357234 -0.047728 19 20 21 22 23 1 C 0.002525 -0.006350 0.000013 0.001075 -0.000070 2 C -0.006341 0.002516 0.000013 0.000992 -0.000069 3 C -0.031288 0.001796 -0.000132 -0.000630 0.000907 4 C 0.001363 0.000291 0.000098 0.001084 0.000558 5 C 0.000293 0.001371 0.000098 -0.007167 0.000554 6 C 0.001795 -0.031367 -0.000132 -0.021082 0.000909 7 H 0.000003 0.000554 0.000000 -0.000032 0.000000 8 H 0.000552 0.000003 0.000000 0.000002 0.000000 9 H -0.001365 -0.000048 0.000001 -0.000023 0.000011 10 H 0.000687 -0.000069 0.000316 -0.000046 -0.001637 11 H -0.000069 0.000687 0.000316 0.016350 -0.001632 12 H -0.000049 -0.001375 0.000001 0.001400 0.000011 13 H 0.000006 -0.000098 -0.000002 0.000097 0.000046 14 H -0.000098 0.000006 -0.000002 -0.000035 0.000046 15 C 0.382442 -0.039907 0.003053 -0.032238 0.005199 16 C -0.039913 0.382452 0.003055 0.209131 0.005195 17 C 0.005573 0.005571 0.364826 0.246448 0.357234 18 O -0.037951 0.002415 -0.037523 -0.040235 -0.047728 19 H 0.551198 -0.001043 0.000111 0.002415 -0.000368 20 H -0.001043 0.551307 0.000111 -0.037959 -0.000368 21 H 0.000111 0.000111 0.610374 -0.037528 -0.062044 22 O 0.002415 -0.037959 -0.037528 8.238553 -0.047733 23 H -0.000368 -0.000368 -0.062044 -0.047733 0.641475 Mulliken charges: 1 1 C -0.107668 2 C -0.107646 3 C -0.157060 4 C -0.277735 5 C -0.277672 6 C -0.157074 7 H 0.115475 8 H 0.115483 9 H 0.127140 10 H 0.144562 11 H 0.144550 12 H 0.127163 13 H 0.143587 14 H 0.143581 15 C 0.082783 16 C 0.082714 17 C 0.199925 18 O -0.492774 19 H 0.169521 20 H 0.169504 21 H 0.154981 22 O -0.492841 23 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007808 2 C 0.007836 3 C -0.029920 4 C 0.010409 5 C 0.010466 6 C -0.029912 15 C 0.252304 16 C 0.252217 17 C 0.504408 18 O -0.492774 22 O -0.492841 APT charges: 1 1 C -0.484406 2 C -0.484209 3 C -0.592962 4 C -0.861197 5 C -0.861203 6 C -0.593022 7 H 0.584561 8 H 0.584595 9 H 0.460261 10 H 0.334845 11 H 0.334956 12 H 0.460233 13 H 0.546131 14 H 0.546166 15 C -0.365212 16 C -0.365275 17 C -0.539878 18 O -0.345394 19 H 0.517951 20 H 0.518013 21 H 0.630589 22 O -0.345530 23 H 0.319986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100156 2 C 0.100386 3 C -0.132702 4 C 0.019814 5 C 0.019884 6 C -0.132789 15 C 0.152739 16 C 0.152738 17 C 0.410697 18 O -0.345394 22 O -0.345530 Electronic spatial extent (au): = 1390.8777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= -0.0002 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8572 YY= -66.1586 ZZ= -61.7287 XY= 0.0009 XZ= -2.6011 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2757 YY= -1.5771 ZZ= 2.8529 XY= 0.0009 XZ= -2.6011 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8811 YYY= 0.0073 ZZZ= -2.9500 XYY= 5.2700 XXY= -0.0103 XXZ= 1.4951 XZZ= -3.9432 YZZ= -0.0034 YYZ= -5.0901 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6370 YYYY= -454.7214 ZZZZ= -407.1389 XXXY= 0.0160 XXXZ= -19.5307 YYYX= -0.0051 YYYZ= -0.0040 ZZZX= 0.3709 ZZZY= 0.0141 XXYY= -253.5577 XXZZ= -216.4375 YYZZ= -137.9507 XXYZ= -0.0100 YYXZ= -3.5030 ZZXY= -0.0035 N-N= 6.604875540034D+02 E-N=-2.486029029625D+03 KE= 4.958094355924D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.530 0.016 175.148 -1.195 0.000 128.423 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 0.018773990 -0.018664437 0.000433575 2 6 0.018753092 0.018697509 0.000424586 3 6 -0.019813323 0.001089996 -0.007011906 4 6 -0.000900854 -0.008986456 0.012534943 5 6 -0.000889429 0.008978411 0.012544821 6 6 -0.019793228 -0.001096318 -0.007029227 7 1 -0.000352569 0.000823246 -0.002246268 8 1 -0.000356049 -0.000821178 -0.002240127 9 1 0.004463248 -0.000261206 0.000198495 10 1 0.008488334 0.000238377 -0.003083621 11 1 0.008482461 -0.000237593 -0.003088555 12 1 0.004466776 0.000250755 0.000203149 13 1 -0.004647275 -0.001710053 -0.004548476 14 1 -0.004644511 0.001713726 -0.004542830 15 6 -0.001352771 -0.021236909 0.022349448 16 6 -0.001347132 0.021223467 0.022357110 17 6 0.021051469 0.000015826 -0.021548620 18 8 -0.007538493 0.017447748 -0.001518076 19 1 -0.003592699 0.005362629 -0.009564208 20 1 -0.003596164 -0.005367545 -0.009555432 21 1 -0.000675530 -0.000005976 0.008315177 22 8 -0.007527563 -0.017453621 -0.001537162 23 1 -0.007451780 -0.000000398 -0.001846795 ------------------------------------------------------------------- Cartesian Forces: Max 0.022357110 RMS 0.010075359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015325712 RMS 0.003644454 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18888 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40719 0.40995 0.43346 Eigenvectors required to have negative eigenvalues: R16 R8 D76 D80 D86 1 -0.55224 -0.55185 0.18646 -0.18642 -0.13889 D83 R19 D73 D78 D8 1 0.13878 0.13839 0.11773 -0.11767 0.11478 RFO step: Lambda0=4.427781616D-03 Lambda=-1.42208446D-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)= 0.03191229 RMS(Int)= 0.00050424 Iteration 2 RMS(Cart)= 0.00052602 RMS(Int)= 0.00021428 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.01366 0.00000 -0.00168 -0.00220 2.65539 R2 2.62803 0.01531 0.00000 -0.00360 -0.00385 2.62418 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 2.62788 0.01533 0.00000 -0.00354 -0.00379 2.62409 R5 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R6 2.84860 0.00304 0.00000 0.00835 0.00848 2.85707 R7 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R8 4.05377 0.00079 0.00000 0.17494 0.17511 4.22888 R9 2.91200 0.00339 0.00000 0.02077 0.02070 2.93269 R10 2.09495 -0.00749 0.00000 -0.01619 -0.01604 2.07891 R11 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R12 2.84868 0.00305 0.00000 0.00833 0.00846 2.85714 R13 2.09493 -0.00749 0.00000 -0.01618 -0.01603 2.07890 R14 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R15 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R16 4.05139 0.00080 0.00000 0.17526 0.17543 4.22682 R17 4.29203 0.00202 0.00000 0.05763 0.05769 4.34972 R18 4.29250 0.00202 0.00000 0.05762 0.05768 4.35018 R19 2.64723 0.00406 0.00000 -0.01757 -0.01702 2.63021 R20 2.66891 -0.00857 0.00000 -0.02609 -0.02628 2.64263 R21 2.02844 0.00229 0.00000 0.00380 0.00380 2.03224 R22 2.02853 0.00228 0.00000 0.00376 0.00376 2.03229 R23 2.66911 -0.00857 0.00000 -0.02614 -0.02634 2.64277 R24 2.74462 -0.01321 0.00000 -0.03749 -0.03754 2.70708 R25 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R26 2.74455 -0.01321 0.00000 -0.03748 -0.03753 2.70702 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07268 A1 2.05846 -0.00022 0.00000 0.00587 0.00564 2.06410 A2 2.09701 -0.00005 0.00000 -0.00222 -0.00237 2.09464 A3 2.11455 -0.00009 0.00000 -0.00847 -0.00856 2.10599 A4 2.05855 -0.00022 0.00000 0.00588 0.00565 2.06420 A5 2.09695 -0.00005 0.00000 -0.00219 -0.00235 2.09460 A6 2.11454 -0.00009 0.00000 -0.00849 -0.00858 2.10596 A7 2.09780 -0.00051 0.00000 0.00060 0.00110 2.09890 A8 2.10639 -0.00134 0.00000 -0.01239 -0.01280 2.09358 A9 1.66879 0.00668 0.00000 0.03132 0.03110 1.69989 A10 2.00369 0.00024 0.00000 0.01006 0.01001 2.01370 A11 1.69673 -0.00308 0.00000 -0.03390 -0.03397 1.66276 A12 1.71106 0.00004 0.00000 0.00501 0.00552 1.71657 A13 1.96888 -0.00116 0.00000 -0.00096 -0.00132 1.96756 A14 1.91816 -0.00015 0.00000 0.00338 0.00377 1.92193 A15 1.88379 0.00038 0.00000 -0.00508 -0.00512 1.87868 A16 1.93012 0.00093 0.00000 0.00727 0.00708 1.93720 A17 1.91231 0.00039 0.00000 -0.00332 -0.00304 1.90927 A18 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84410 A19 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A20 1.93014 0.00093 0.00000 0.00723 0.00705 1.93719 A21 1.91230 0.00040 0.00000 -0.00331 -0.00302 1.90928 A22 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92199 A23 1.88373 0.00038 0.00000 -0.00511 -0.00515 1.87859 A24 1.84596 -0.00035 0.00000 -0.00169 -0.00182 1.84414 A25 2.09756 -0.00051 0.00000 0.00064 0.00114 2.09869 A26 2.10631 -0.00135 0.00000 -0.01237 -0.01278 2.09353 A27 1.66924 0.00668 0.00000 0.03128 0.03105 1.70029 A28 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A29 1.69732 -0.00309 0.00000 -0.03399 -0.03405 1.66327 A30 1.71092 0.00004 0.00000 0.00499 0.00549 1.71641 A31 2.14690 -0.00067 0.00000 0.00467 0.00481 2.15171 A32 2.14656 -0.00067 0.00000 0.00470 0.00484 2.15140 A33 1.88072 -0.00063 0.00000 -0.00868 -0.00862 1.87209 A34 1.79126 0.00537 0.00000 0.01993 0.01977 1.81104 A35 1.53253 0.00303 0.00000 0.00505 0.00439 1.53692 A36 1.90605 -0.00242 0.00000 -0.00155 -0.00171 1.90434 A37 2.30133 -0.00510 0.00000 -0.03765 -0.03744 2.26389 A38 1.94105 0.00391 0.00000 0.03389 0.03379 1.97484 A39 1.88107 -0.00063 0.00000 -0.00869 -0.00864 1.87243 A40 1.53317 0.00303 0.00000 0.00495 0.00429 1.53746 A41 1.79135 0.00538 0.00000 0.01991 0.01975 1.81110 A42 2.30101 -0.00510 0.00000 -0.03759 -0.03738 2.26363 A43 1.90592 -0.00243 0.00000 -0.00154 -0.00170 1.90423 A44 1.94087 0.00391 0.00000 0.03390 0.03380 1.97467 A45 1.88854 0.00114 0.00000 0.01768 0.01732 1.90586 A46 1.86180 0.00452 0.00000 0.01074 0.01080 1.87259 A47 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A48 1.88856 0.00115 0.00000 0.01769 0.01733 1.90589 A49 2.02283 -0.00537 0.00000 -0.05677 -0.05657 1.96626 A50 1.89790 -0.00031 0.00000 0.00782 0.00758 1.90548 A51 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86999 A52 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A53 1.07233 -0.00008 0.00000 -0.00570 -0.00589 1.06644 A54 1.81193 -0.00010 0.00000 -0.00100 -0.00102 1.81091 A55 1.81203 -0.00011 0.00000 -0.00099 -0.00101 1.81102 D1 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00015 D2 2.96992 -0.00234 0.00000 -0.03189 -0.03216 2.93776 D3 -2.97015 0.00234 0.00000 0.03196 0.03223 -2.93793 D4 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D5 0.61620 0.00369 0.00000 -0.00945 -0.00926 0.60694 D6 -2.95461 -0.00061 0.00000 -0.01151 -0.01122 -2.96583 D7 -1.16017 0.00334 0.00000 0.01122 0.01153 -1.14864 D8 -2.69881 0.00133 0.00000 -0.04106 -0.04104 -2.73985 D9 0.01357 -0.00297 0.00000 -0.04312 -0.04299 -0.02942 D10 1.80801 0.00098 0.00000 -0.02039 -0.02025 1.78776 D11 -0.61567 -0.00369 0.00000 0.00940 0.00922 -0.60645 D12 2.95413 0.00061 0.00000 0.01165 0.01135 2.96548 D13 1.15978 -0.00333 0.00000 -0.01115 -0.01145 1.14833 D14 2.69924 -0.00134 0.00000 0.04098 0.04096 2.74020 D15 -0.01415 0.00297 0.00000 0.04322 0.04309 0.02894 D16 -1.80849 -0.00097 0.00000 0.02043 0.02029 -1.78821 D17 0.58625 0.00322 0.00000 -0.01116 -0.01097 0.57527 D18 2.74896 0.00349 0.00000 0.00015 0.00016 2.74912 D19 -1.52903 0.00320 0.00000 -0.00289 -0.00286 -1.53189 D20 -2.95965 -0.00120 0.00000 -0.01840 -0.01825 -2.97790 D21 -0.79694 -0.00093 0.00000 -0.00709 -0.00711 -0.80405 D22 1.20826 -0.00122 0.00000 -0.01013 -0.01013 1.19813 D23 -1.17345 -0.00265 0.00000 -0.02741 -0.02698 -1.20043 D24 0.98927 -0.00238 0.00000 -0.01610 -0.01585 0.97342 D25 2.99446 -0.00267 0.00000 -0.01914 -0.01886 2.97559 D26 -1.01687 0.00249 0.00000 0.01743 0.01718 -0.99970 D27 -3.02752 0.00299 0.00000 0.01347 0.01353 -3.01400 D28 1.31389 -0.00195 0.00000 -0.02335 -0.02342 1.29047 D29 1.10294 0.00276 0.00000 0.01804 0.01765 1.12059 D30 -0.90771 0.00326 0.00000 0.01409 0.01400 -0.89371 D31 -2.84948 -0.00168 0.00000 -0.02274 -0.02295 -2.87243 D32 3.13482 0.00234 0.00000 0.02201 0.02170 -3.12667 D33 1.12417 0.00284 0.00000 0.01805 0.01805 1.14222 D34 -0.81760 -0.00210 0.00000 -0.01877 -0.01890 -0.83650 D35 0.00060 0.00000 0.00000 -0.00004 -0.00005 0.00055 D36 2.15676 -0.00034 0.00000 0.00916 0.00931 2.16607 D37 -2.09831 0.00000 0.00000 0.00934 0.00939 -2.08892 D38 -2.15551 0.00034 0.00000 -0.00924 -0.00939 -2.16490 D39 0.00066 0.00000 0.00000 -0.00004 -0.00004 0.00062 D40 2.02877 0.00035 0.00000 0.00014 0.00004 2.02881 D41 2.09959 -0.00001 0.00000 -0.00942 -0.00947 2.09012 D42 -2.02743 -0.00035 0.00000 -0.00021 -0.00011 -2.02754 D43 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00065 D44 -1.72227 0.00041 0.00000 -0.02534 -0.02536 -1.74764 D45 0.46284 -0.00052 0.00000 -0.01901 -0.01926 0.44357 D46 2.53176 0.00023 0.00000 -0.02013 -0.02022 2.51154 D47 -0.58725 -0.00323 0.00000 0.01122 0.01104 -0.57621 D48 2.95960 0.00120 0.00000 0.01830 0.01815 2.97775 D49 1.17327 0.00264 0.00000 0.02738 0.02695 1.20023 D50 -2.75001 -0.00349 0.00000 -0.00007 -0.00008 -2.75009 D51 0.79685 0.00094 0.00000 0.00701 0.00703 0.80388 D52 -0.98949 0.00238 0.00000 0.01609 0.01584 -0.97365 D53 1.52797 -0.00320 0.00000 0.00297 0.00293 1.53090 D54 -1.20836 0.00122 0.00000 0.01004 0.01004 -1.19832 D55 -2.99470 0.00267 0.00000 0.01913 0.01885 -2.97585 D56 -0.46375 0.00052 0.00000 0.01906 0.01931 -0.44444 D57 1.72139 -0.00041 0.00000 0.02541 0.02543 1.74682 D58 -2.53268 -0.00023 0.00000 0.02017 0.02027 -2.51241 D59 1.01687 -0.00248 0.00000 -0.01741 -0.01716 0.99971 D60 -1.31390 0.00196 0.00000 0.02338 0.02344 -1.29046 D61 3.02756 -0.00298 0.00000 -0.01345 -0.01351 3.01405 D62 -1.10290 -0.00276 0.00000 -0.01803 -0.01764 -1.12054 D63 2.84951 0.00168 0.00000 0.02275 0.02296 2.87247 D64 0.90778 -0.00326 0.00000 -0.01408 -0.01399 0.89379 D65 -3.13483 -0.00233 0.00000 -0.02198 -0.02167 3.12669 D66 0.81759 0.00211 0.00000 0.01881 0.01893 0.83652 D67 -1.12414 -0.00284 0.00000 -0.01802 -0.01802 -1.14216 D68 -0.50805 0.00079 0.00000 0.02368 0.02381 -0.48424 D69 1.20952 0.00071 0.00000 0.02210 0.02219 1.23171 D70 0.50843 -0.00079 0.00000 -0.02369 -0.02382 0.48461 D71 -1.20897 -0.00071 0.00000 -0.02208 -0.02218 -1.23115 D72 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 D73 1.80704 0.00098 0.00000 -0.02199 -0.02168 1.78536 D74 -1.93363 -0.00478 0.00000 -0.01807 -0.01782 -1.95145 D75 1.93344 0.00478 0.00000 0.01811 0.01786 1.95130 D76 -2.54271 0.00576 0.00000 -0.00389 -0.00383 -2.54654 D77 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D78 -1.80591 -0.00098 0.00000 0.02182 0.02151 -1.78440 D79 0.00112 0.00000 0.00000 -0.00018 -0.00018 0.00094 D80 2.54363 -0.00576 0.00000 0.00375 0.00369 2.54732 D81 1.95628 0.00008 0.00000 -0.01351 -0.01348 1.94280 D82 -0.03593 -0.00082 0.00000 -0.01267 -0.01259 -0.04852 D83 -2.71116 0.00650 0.00000 0.00818 0.00844 -2.70272 D84 -1.95635 -0.00009 0.00000 0.01349 0.01346 -1.94289 D85 0.03626 0.00082 0.00000 0.01262 0.01253 0.04879 D86 2.71039 -0.00651 0.00000 -0.00810 -0.00835 2.70204 D87 2.08549 0.00575 0.00000 0.05534 0.05566 2.14115 D88 0.05705 0.00152 0.00000 0.02047 0.02051 0.07756 D89 -1.98699 -0.00038 0.00000 0.00157 0.00166 -1.98533 D90 -0.05717 -0.00152 0.00000 -0.02046 -0.02049 -0.07766 D91 -2.08560 -0.00575 0.00000 -0.05532 -0.05564 -2.14124 D92 1.98684 0.00038 0.00000 -0.00154 -0.00164 1.98521 D93 0.45650 0.00257 0.00000 0.01372 0.01387 0.47037 D94 1.56444 0.00246 0.00000 0.00749 0.00744 1.57188 D95 2.58762 0.00006 0.00000 0.00313 0.00323 2.59085 D96 -2.58762 -0.00006 0.00000 -0.00311 -0.00321 -2.59083 D97 -1.56437 -0.00246 0.00000 -0.00747 -0.00743 -1.57180 D98 -0.45643 -0.00257 0.00000 -0.01371 -0.01386 -0.47029 Item Value Threshold Converged? Maximum Force 0.015326 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121693 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.922011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962033 1.585714 0.024691 2 6 0 -0.961564 0.180539 0.024215 3 6 0 -1.898581 -0.477718 0.809669 4 6 0 -2.324283 0.105933 2.137813 5 6 0 -2.324500 1.657847 2.138444 6 6 0 -1.899683 2.242721 0.810517 7 1 0 -0.377973 2.130007 -0.713361 8 1 0 -0.377139 -0.362840 -0.714233 9 1 0 -2.034257 -1.553526 0.707602 10 1 0 -3.310036 -0.288452 2.425915 11 1 0 -3.310185 2.051703 2.427478 12 1 0 -2.035868 3.318563 0.709409 13 1 0 -1.621465 2.023694 2.904749 14 1 0 -1.621645 -0.260342 2.904281 15 6 0 -3.723828 0.186981 -0.301417 16 6 0 -3.723851 1.578829 -0.300628 17 6 0 -5.418579 0.882023 1.052604 18 8 0 -4.781023 -0.271326 0.490967 19 1 0 -3.453123 -0.499676 -1.083555 20 1 0 -3.453842 2.266179 -1.082430 21 1 0 -6.479777 0.882034 0.769179 22 8 0 -4.781294 2.036070 0.492173 23 1 0 -5.271530 0.881454 2.139519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405174 0.000000 3 C 2.398137 1.388611 0.000000 4 C 2.917321 2.515922 1.511898 0.000000 5 C 2.515845 2.917190 2.551017 1.551915 0.000000 6 C 1.388657 2.398109 2.720439 2.551051 1.511932 7 H 1.087245 2.164491 3.381138 4.001773 3.484924 8 H 2.164479 1.087253 2.156445 3.485008 4.001644 9 H 3.386865 2.150504 1.089123 2.209846 3.527672 10 H 3.845971 3.391671 2.154131 1.100114 2.200455 11 H 3.391806 3.846160 3.317816 2.200439 1.100108 12 H 2.150518 3.386859 3.800085 3.527679 2.209848 13 H 2.986873 3.482838 3.274632 2.181732 1.102417 14 H 3.483539 2.987450 2.123992 1.102421 2.181733 15 C 3.112927 2.781399 2.237826 2.813385 3.174034 16 C 2.780920 3.113031 2.965426 3.173989 2.813094 17 C 4.627374 4.627596 3.781310 3.369668 3.369611 18 O 4.272083 3.874314 2.907343 2.981609 3.531345 19 H 3.432578 2.810287 2.449772 3.466735 4.038562 20 H 2.810313 3.433076 3.678022 4.038878 3.466917 21 H 5.612034 5.612284 4.778904 4.443379 4.443321 22 O 3.874031 4.272273 3.837964 3.531354 2.981460 23 H 4.851830 4.851969 3.872033 3.047573 3.047585 6 7 8 9 10 6 C 0.000000 7 H 2.156504 0.000000 8 H 3.381116 2.492847 0.000000 9 H 3.800025 4.281451 2.487043 0.000000 10 H 3.317445 4.929603 4.297434 2.486086 0.000000 11 H 2.154197 4.297542 4.929819 4.193285 2.340156 12 H 1.089131 2.487078 4.281456 4.872090 4.192906 13 H 2.123955 3.827309 4.510090 4.218336 2.902856 14 H 3.275129 4.510856 3.827916 2.582242 1.755075 15 C 2.964789 3.890989 3.416584 2.627191 2.799214 16 C 2.236735 3.415998 3.891224 3.699040 3.330468 17 C 3.780573 5.484870 5.485208 4.183845 2.775239 18 O 3.837273 5.157873 4.566735 3.039028 2.430662 19 H 3.677149 4.063105 3.101096 2.516351 3.518731 20 H 2.449328 3.100923 4.063669 4.450796 4.342270 21 H 4.778121 6.402138 6.402531 5.069358 3.763252 22 O 2.906498 4.566330 5.158174 4.525243 3.362642 23 H 3.871518 5.800406 5.800623 4.296446 2.301774 11 12 13 14 15 11 H 0.000000 12 H 2.486077 0.000000 13 H 1.755092 2.582234 0.000000 14 H 2.902423 4.218721 2.284036 0.000000 15 C 3.330940 3.698349 4.251229 3.859504 0.000000 16 C 2.799516 2.626049 3.859063 4.251265 1.391848 17 C 2.775564 4.182970 4.376291 4.376119 2.277859 18 O 3.363020 4.524478 4.590889 3.975660 1.398420 19 H 4.342502 4.449976 5.062503 4.394818 1.075416 20 H 3.519388 2.515720 4.394770 5.063015 2.237396 21 H 3.763561 5.068389 5.428374 5.428179 3.037191 22 O 2.431011 3.037984 3.975575 4.590769 2.273137 23 H 2.302016 4.295839 3.900419 3.900028 2.972515 16 17 18 19 20 16 C 0.000000 17 C 2.277911 0.000000 18 O 2.273172 1.432525 0.000000 19 H 2.237511 3.214855 2.072338 0.000000 20 H 1.075440 3.214724 3.267404 2.765856 0.000000 21 H 3.037291 1.098395 2.072053 3.808199 3.807965 22 O 1.398495 1.432494 2.307396 3.267563 2.072307 23 H 2.972535 1.096818 2.070561 3.949979 3.949990 21 22 23 21 H 0.000000 22 O 2.072046 0.000000 23 H 1.826935 2.070561 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 2.067845 0.703117 -0.708077 2 6 0 2.068254 -0.702057 -0.708495 3 6 0 1.142628 -1.360244 0.090408 4 6 0 0.736128 -0.776518 1.424521 5 6 0 0.735979 0.775397 1.425086 6 6 0 1.141640 1.360195 0.091149 7 1 0 2.641230 1.247355 -1.454492 8 1 0 2.641958 -1.245491 -1.455263 9 1 0 1.005454 -2.436051 -0.009646 10 1 0 -0.245386 -1.170853 1.726815 11 1 0 -0.245425 1.169303 1.728274 12 1 0 1.004052 2.436038 -0.008035 13 1 0 1.449996 1.141251 2.181164 14 1 0 1.449724 -1.142785 2.180802 15 6 0 -0.698415 -0.695525 -0.994294 16 6 0 -0.698374 0.696323 -0.993566 17 6 0 -2.373454 -0.000358 0.383975 18 8 0 -1.744100 -1.153757 -0.186738 19 1 0 -0.439033 -1.382227 -1.780220 20 1 0 -0.439632 1.383629 -1.779209 21 1 0 -3.438625 -0.000319 0.115870 22 8 0 -1.744267 1.153639 -0.185632 23 1 0 -2.210759 -0.000885 1.468659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063513 1.0591898 0.9899355 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 656.2972463871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000023 -0.006237 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) = -500.486814908 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008261957 -0.006040337 0.001197933 2 6 0.008254179 0.006050906 0.001195499 3 6 -0.008646936 0.000587612 -0.003665353 4 6 0.000203024 -0.002877616 0.004852982 5 6 0.000206191 0.002873382 0.004856497 6 6 -0.008633515 -0.000585464 -0.003666674 7 1 -0.000582210 0.000240427 -0.001147482 8 1 -0.000582958 -0.000239944 -0.001144887 9 1 0.002386573 -0.000227339 0.000480391 10 1 0.003325548 -0.000540647 -0.001795080 11 1 0.003322731 0.000542334 -0.001797827 12 1 0.002386310 0.000224018 0.000482144 13 1 -0.001505879 -0.000582034 -0.001408130 14 1 -0.001504367 0.000583019 -0.001406892 15 6 0.000818849 -0.009558562 0.009110862 16 6 0.000810036 0.009549808 0.009109120 17 6 0.007249243 0.000005649 -0.007829831 18 8 -0.004060487 0.005743961 -0.001396030 19 1 -0.001637473 0.002789642 -0.004253001 20 1 -0.001632981 -0.002790603 -0.004249602 21 1 -0.000425189 -0.000002495 0.003739542 22 8 -0.004058019 -0.005744616 -0.001401066 23 1 -0.003954628 -0.000001099 0.000136883 ------------------------------------------------------------------- Cartesian Forces: Max 0.009558562 RMS 0.004100473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753547 RMS 0.001408287 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 --- -0.04203 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40715 0.40994 0.43290 Eigenvectors required to have negative eigenvalues: R16 R8 D76 D80 D86 1 -0.55595 -0.55558 0.18266 -0.18264 -0.14317 D83 R19 D73 D78 D8 1 0.14308 0.13455 0.11444 -0.11440 0.11015 RFO step: Lambda0=7.652543415D-04 Lambda=-3.68665808D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751006 RMS(Int)= 0.00035333 Iteration 2 RMS(Cart)= 0.00034708 RMS(Int)= 0.00016645 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00382 0.00355 2.65895 R2 2.62418 0.00575 0.00000 -0.00477 -0.00490 2.61928 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62409 0.00575 0.00000 -0.00470 -0.00483 2.61926 R5 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R6 2.85707 0.00125 0.00000 0.00511 0.00515 2.86222 R7 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R8 4.22888 0.00084 0.00000 0.12777 0.12791 4.35679 R9 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R10 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R11 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R12 2.85714 0.00125 0.00000 0.00506 0.00511 2.86224 R13 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R14 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R15 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R16 4.22682 0.00084 0.00000 0.12877 0.12891 4.35572 R17 4.34972 0.00153 0.00000 0.07378 0.07377 4.42349 R18 4.35018 0.00153 0.00000 0.07376 0.07376 4.42394 R19 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R20 2.64263 -0.00220 0.00000 -0.01140 -0.01140 2.63123 R21 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R22 2.03229 0.00090 0.00000 0.00289 0.00289 2.03517 R23 2.64277 -0.00220 0.00000 -0.01150 -0.01149 2.63128 R24 2.70708 -0.00401 0.00000 -0.01496 -0.01507 2.69201 R25 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R26 2.70702 -0.00401 0.00000 -0.01493 -0.01504 2.69198 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06410 -0.00015 0.00000 0.00348 0.00335 2.06746 A2 2.09464 0.00001 0.00000 -0.00355 -0.00383 2.09080 A3 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A4 2.06420 -0.00014 0.00000 0.00343 0.00331 2.06750 A5 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A6 2.10596 -0.00008 0.00000 -0.00658 -0.00680 2.09915 A7 2.09890 -0.00030 0.00000 0.00088 0.00112 2.10001 A8 2.09358 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A9 1.69989 0.00292 0.00000 0.02270 0.02258 1.72247 A10 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A11 1.66276 -0.00129 0.00000 -0.02520 -0.02516 1.63760 A12 1.71657 0.00018 0.00000 0.01633 0.01656 1.73313 A13 1.96756 -0.00039 0.00000 -0.00013 -0.00032 1.96724 A14 1.92193 -0.00001 0.00000 -0.00741 -0.00716 1.91477 A15 1.87868 0.00009 0.00000 -0.00033 -0.00037 1.87830 A16 1.93720 0.00030 0.00000 0.01027 0.01013 1.94734 A17 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A18 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A19 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96726 A20 1.93719 0.00030 0.00000 0.01026 0.01013 1.94731 A21 1.90928 0.00015 0.00000 -0.00234 -0.00217 1.90710 A22 1.92199 -0.00001 0.00000 -0.00740 -0.00715 1.91483 A23 1.87859 0.00009 0.00000 -0.00033 -0.00037 1.87822 A24 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A25 2.09869 -0.00030 0.00000 0.00097 0.00121 2.09990 A26 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08145 A27 1.70029 0.00292 0.00000 0.02250 0.02238 1.72266 A28 2.01365 0.00020 0.00000 0.00484 0.00494 2.01859 A29 1.66327 -0.00130 0.00000 -0.02540 -0.02536 1.63791 A30 1.71641 0.00018 0.00000 0.01630 0.01652 1.73293 A31 2.15171 0.00000 0.00000 0.00503 0.00485 2.15656 A32 2.15140 0.00000 0.00000 0.00508 0.00491 2.15631 A33 1.87209 -0.00033 0.00000 -0.00644 -0.00642 1.86567 A34 1.81104 0.00233 0.00000 0.03138 0.03130 1.84234 A35 1.53692 0.00144 0.00000 0.00852 0.00803 1.54496 A36 1.90434 -0.00095 0.00000 -0.00067 -0.00091 1.90343 A37 2.26389 -0.00235 0.00000 -0.03660 -0.03642 2.22747 A38 1.97484 0.00161 0.00000 0.02143 0.02093 1.99578 A39 1.87243 -0.00033 0.00000 -0.00661 -0.00660 1.86583 A40 1.53746 0.00144 0.00000 0.00818 0.00768 1.54515 A41 1.81110 0.00233 0.00000 0.03129 0.03122 1.84232 A42 2.26363 -0.00235 0.00000 -0.03644 -0.03626 2.22737 A43 1.90423 -0.00096 0.00000 -0.00059 -0.00083 1.90340 A44 1.97467 0.00161 0.00000 0.02151 0.02103 1.99570 A45 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A46 1.87259 0.00166 0.00000 0.00327 0.00293 1.87553 A47 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A48 1.90589 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.96626 -0.00221 0.00000 -0.04331 -0.04328 1.92298 A50 1.90548 -0.00011 0.00000 0.01088 0.01093 1.91641 A51 1.86999 0.00008 0.00000 -0.00300 -0.00315 1.86684 A52 1.87001 0.00008 0.00000 -0.00301 -0.00317 1.86684 A53 1.06644 -0.00019 0.00000 -0.00778 -0.00786 1.05858 A54 1.81091 -0.00015 0.00000 -0.00273 -0.00272 1.80819 A55 1.81102 -0.00015 0.00000 -0.00272 -0.00271 1.80831 D1 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00004 D2 2.93776 -0.00118 0.00000 -0.03706 -0.03722 2.90054 D3 -2.93793 0.00118 0.00000 0.03724 0.03740 -2.90053 D4 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D5 0.60694 0.00163 0.00000 -0.00771 -0.00759 0.59935 D6 -2.96583 -0.00042 0.00000 -0.02201 -0.02173 -2.98755 D7 -1.14864 0.00144 0.00000 0.00820 0.00831 -1.14033 D8 -2.73985 0.00045 0.00000 -0.04471 -0.04469 -2.78454 D9 -0.02942 -0.00160 0.00000 -0.05901 -0.05883 -0.08826 D10 1.78776 0.00026 0.00000 -0.02881 -0.02879 1.75897 D11 -0.60645 -0.00163 0.00000 0.00746 0.00734 -0.59910 D12 2.96548 0.00042 0.00000 0.02226 0.02197 2.98745 D13 1.14833 -0.00143 0.00000 -0.00810 -0.00822 1.14011 D14 2.74020 -0.00045 0.00000 0.04451 0.04449 2.78469 D15 0.02894 0.00160 0.00000 0.05930 0.05912 0.08806 D16 -1.78821 -0.00025 0.00000 0.02894 0.02893 -1.75928 D17 0.57527 0.00147 0.00000 -0.00818 -0.00806 0.56722 D18 2.74912 0.00157 0.00000 -0.00047 -0.00048 2.74863 D19 -1.53189 0.00147 0.00000 -0.00495 -0.00490 -1.53679 D20 -2.97790 -0.00069 0.00000 -0.02618 -0.02617 -3.00407 D21 -0.80405 -0.00059 0.00000 -0.01848 -0.01860 -0.82265 D22 1.19813 -0.00070 0.00000 -0.02296 -0.02302 1.17511 D23 -1.20043 -0.00110 0.00000 -0.01960 -0.01939 -1.21982 D24 0.97342 -0.00100 0.00000 -0.01190 -0.01181 0.96160 D25 2.97559 -0.00111 0.00000 -0.01638 -0.01623 2.95936 D26 -0.99970 0.00104 0.00000 0.01176 0.01162 -0.98807 D27 -3.01400 0.00118 0.00000 0.00077 0.00085 -3.01314 D28 1.29047 -0.00100 0.00000 -0.02565 -0.02570 1.26477 D29 1.12059 0.00101 0.00000 0.01167 0.01143 1.13202 D30 -0.89371 0.00115 0.00000 0.00067 0.00066 -0.89305 D31 -2.87243 -0.00103 0.00000 -0.02575 -0.02589 -2.89832 D32 -3.12667 0.00097 0.00000 0.01418 0.01385 -3.11282 D33 1.14222 0.00111 0.00000 0.00319 0.00308 1.14530 D34 -0.83650 -0.00107 0.00000 -0.02323 -0.02347 -0.85997 D35 0.00055 0.00000 0.00000 -0.00017 -0.00017 0.00038 D36 2.16607 -0.00007 0.00000 -0.00215 -0.00207 2.16401 D37 -2.08892 0.00004 0.00000 0.00192 0.00197 -2.08695 D38 -2.16490 0.00007 0.00000 0.00182 0.00173 -2.16317 D39 0.00062 0.00000 0.00000 -0.00016 -0.00016 0.00046 D40 2.02881 0.00011 0.00000 0.00391 0.00387 2.03268 D41 2.09012 -0.00004 0.00000 -0.00228 -0.00233 2.08780 D42 -2.02754 -0.00011 0.00000 -0.00426 -0.00422 -2.03176 D43 0.00065 0.00000 0.00000 -0.00019 -0.00019 0.00047 D44 -1.74764 -0.00017 0.00000 -0.02717 -0.02721 -1.77485 D45 0.44357 -0.00046 0.00000 -0.02534 -0.02557 0.41801 D46 2.51154 -0.00020 0.00000 -0.02294 -0.02305 2.48849 D47 -0.57621 -0.00147 0.00000 0.00850 0.00838 -0.56784 D48 2.97775 0.00069 0.00000 0.02604 0.02602 3.00378 D49 1.20023 0.00110 0.00000 0.01959 0.01937 1.21959 D50 -2.75009 -0.00157 0.00000 0.00079 0.00080 -2.74929 D51 0.80388 0.00059 0.00000 0.01833 0.01845 0.82233 D52 -0.97365 0.00100 0.00000 0.01188 0.01180 -0.96185 D53 1.53090 -0.00147 0.00000 0.00528 0.00523 1.53612 D54 -1.19832 0.00070 0.00000 0.02281 0.02287 -1.17545 D55 -2.97585 0.00110 0.00000 0.01637 0.01622 -2.95963 D56 -0.44444 0.00046 0.00000 0.02558 0.02581 -0.41863 D57 1.74682 0.00017 0.00000 0.02743 0.02747 1.77428 D58 -2.51241 0.00020 0.00000 0.02320 0.02331 -2.48911 D59 0.99971 -0.00104 0.00000 -0.01173 -0.01159 0.98812 D60 -1.29046 0.00100 0.00000 0.02569 0.02574 -1.26472 D61 3.01405 -0.00118 0.00000 -0.00075 -0.00083 3.01322 D62 -1.12054 -0.00101 0.00000 -0.01165 -0.01141 -1.13196 D63 2.87247 0.00103 0.00000 0.02577 0.02591 2.89838 D64 0.89379 -0.00115 0.00000 -0.00067 -0.00066 0.89314 D65 3.12669 -0.00097 0.00000 -0.01416 -0.01383 3.11286 D66 0.83652 0.00107 0.00000 0.02327 0.02350 0.86002 D67 -1.14216 -0.00111 0.00000 -0.00317 -0.00307 -1.14523 D68 -0.48424 0.00060 0.00000 0.03140 0.03139 -0.45285 D69 1.23171 0.00048 0.00000 0.02839 0.02838 1.26010 D70 0.48461 -0.00060 0.00000 -0.03150 -0.03149 0.45312 D71 -1.23115 -0.00048 0.00000 -0.02847 -0.02847 -1.25962 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 1.78536 0.00053 0.00000 -0.01288 -0.01284 1.77252 D74 -1.95145 -0.00209 0.00000 -0.03273 -0.03255 -1.98400 D75 1.95130 0.00209 0.00000 0.03284 0.03266 1.98396 D76 -2.54654 0.00262 0.00000 0.01997 0.01983 -2.52671 D77 -0.00017 0.00000 0.00000 0.00013 0.00013 -0.00004 D78 -1.78440 -0.00053 0.00000 0.01226 0.01222 -1.77217 D79 0.00094 0.00000 0.00000 -0.00061 -0.00060 0.00034 D80 2.54732 -0.00262 0.00000 -0.02045 -0.02031 2.52701 D81 1.94280 -0.00021 0.00000 -0.01923 -0.01916 1.92364 D82 -0.04852 -0.00057 0.00000 -0.02695 -0.02697 -0.07549 D83 -2.70272 0.00288 0.00000 0.01016 0.01069 -2.69203 D84 -1.94289 0.00021 0.00000 0.01924 0.01916 -1.92373 D85 0.04879 0.00057 0.00000 0.02676 0.02677 0.07556 D86 2.70204 -0.00289 0.00000 -0.00977 -0.01028 2.69176 D87 2.14115 0.00278 0.00000 0.06256 0.06262 2.20377 D88 0.07756 0.00102 0.00000 0.04311 0.04328 0.12084 D89 -1.98533 0.00027 0.00000 0.02246 0.02248 -1.96285 D90 -0.07766 -0.00102 0.00000 -0.04304 -0.04321 -0.12087 D91 -2.14124 -0.00278 0.00000 -0.06249 -0.06255 -2.20379 D92 1.98521 -0.00027 0.00000 -0.02237 -0.02239 1.96282 D93 0.47037 0.00106 0.00000 0.01260 0.01264 0.48300 D94 1.57188 0.00082 0.00000 0.00368 0.00365 1.57553 D95 2.59085 0.00012 0.00000 0.00447 0.00450 2.59535 D96 -2.59083 -0.00012 0.00000 -0.00445 -0.00449 -2.59531 D97 -1.57180 -0.00082 0.00000 -0.00370 -0.00367 -1.57547 D98 -0.47029 -0.00106 0.00000 -0.01262 -0.01266 -0.48295 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117855 0.001800 NO RMS Displacement 0.027469 0.001200 NO Predicted change in Energy=-1.623365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922944 1.586674 0.044105 2 6 0 -0.922546 0.179620 0.043580 3 6 0 -1.863917 -0.481437 0.816868 4 6 0 -2.313084 0.102799 2.140121 5 6 0 -2.313275 1.661051 2.140794 6 6 0 -1.864747 2.246567 0.817876 7 1 0 -0.357594 2.127858 -0.712073 8 1 0 -0.356851 -0.360677 -0.712976 9 1 0 -1.972095 -1.560439 0.716808 10 1 0 -3.296213 -0.300308 2.407298 11 1 0 -3.296389 2.063661 2.408769 12 1 0 -1.973502 3.325595 0.718719 13 1 0 -1.623598 2.023423 2.915718 14 1 0 -1.623681 -0.260075 2.915056 15 6 0 -3.765691 0.188952 -0.300817 16 6 0 -3.765832 1.576700 -0.300135 17 6 0 -5.449700 0.881976 1.044267 18 8 0 -4.832032 -0.266197 0.470226 19 1 0 -3.489144 -0.468092 -1.108075 20 1 0 -3.489672 2.234509 -1.106908 21 1 0 -6.523328 0.881945 0.811545 22 8 0 -4.832327 2.030839 0.471329 23 1 0 -5.297899 0.881467 2.131503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399933 1.386055 0.000000 4 C 2.920216 2.516939 1.514623 0.000000 5 C 2.516874 2.920115 2.558312 1.558253 0.000000 6 C 1.386064 2.399906 2.728005 2.558336 1.514635 7 H 1.088258 2.164674 3.378623 4.007470 3.490193 8 H 2.164673 1.088259 2.150872 3.490246 4.007366 9 H 3.384903 2.140699 1.089018 2.215504 3.538664 10 H 3.844189 3.384048 2.147963 1.095637 2.210005 11 H 3.384139 3.844328 3.326207 2.209987 1.095636 12 H 2.140705 3.384890 3.809873 3.538660 2.215502 13 H 2.987947 3.484288 3.276775 2.183058 1.098852 14 H 3.484806 2.988360 2.123466 1.098853 2.183060 15 C 3.186505 2.863943 2.305513 2.841772 3.199696 16 C 2.863671 3.186572 3.016770 3.199642 2.841685 17 C 4.689184 4.689328 3.842974 3.412678 3.412695 18 O 4.346916 3.957885 2.996030 3.044636 3.584581 19 H 3.483528 2.886739 2.519314 3.501401 4.058456 20 H 2.886627 3.483723 3.704100 4.058540 3.501475 21 H 5.696482 5.696646 4.854786 4.483116 4.483130 22 O 3.957661 4.346995 3.904150 3.584521 3.044582 23 H 4.898447 4.898543 3.921480 3.084723 3.084772 6 7 8 9 10 6 C 0.000000 7 H 2.150894 0.000000 8 H 3.378606 2.488535 0.000000 9 H 3.809861 4.272218 2.468344 0.000000 10 H 3.325948 4.925641 4.287143 2.489774 0.000000 11 H 2.148021 4.287225 4.925808 4.213145 2.363970 12 H 1.089018 2.468380 4.272225 4.886035 4.212841 13 H 2.123415 3.843767 4.522831 4.219091 2.907896 14 H 3.277123 4.523413 3.844163 2.577719 1.748371 15 C 3.016429 3.942539 3.477378 2.704241 2.791714 16 C 2.304950 3.477003 3.942716 3.754105 3.327746 17 C 3.842557 5.528697 5.528941 4.262201 2.809476 18 O 3.903796 5.210559 4.629917 3.148826 2.472277 19 H 3.703691 4.086854 3.158939 2.612442 3.524658 20 H 2.518991 3.158668 4.087143 4.475557 4.337322 21 H 4.854339 6.472247 6.472534 5.166037 3.789251 22 O 2.995524 4.629589 5.210740 4.597659 3.397333 23 H 3.921179 5.834898 5.835061 4.361794 2.340813 11 12 13 14 15 11 H 0.000000 12 H 2.489734 0.000000 13 H 1.748384 2.577769 0.000000 14 H 2.907582 4.219396 2.283499 0.000000 15 C 3.328158 3.753654 4.277844 3.889945 0.000000 16 C 2.792073 2.703542 3.889787 4.277851 1.387747 17 C 2.809803 4.261596 4.409568 4.409371 2.263938 18 O 3.397703 4.597163 4.638625 4.033702 1.392390 19 H 4.337640 4.475087 5.087123 4.439460 1.076964 20 H 3.525129 2.611924 4.439404 5.087344 2.215914 21 H 3.789553 5.165361 5.453244 5.453028 3.053219 22 O 2.472621 3.148090 4.033737 4.638480 2.264170 23 H 2.341047 4.361345 3.926773 3.926443 2.956927 16 17 18 19 20 16 C 0.000000 17 C 2.263950 0.000000 18 O 2.264179 1.424549 0.000000 19 H 2.215964 3.209212 2.082100 0.000000 20 H 1.076968 3.209144 3.246969 2.702602 0.000000 21 H 3.053244 1.098561 2.072489 3.835858 3.835747 22 O 1.392412 1.424533 2.297036 3.247047 2.082075 23 H 2.956932 1.097782 2.072199 3.948135 3.948128 21 22 23 21 H 0.000000 22 O 2.072484 0.000000 23 H 1.801101 2.072195 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 2.103485 0.703826 -0.716345 2 6 0 2.103726 -0.703229 -0.716573 3 6 0 1.183824 -1.364019 0.082355 4 6 0 0.771130 -0.779449 1.417287 5 6 0 0.771114 0.778804 1.417624 6 6 0 1.183295 1.363986 0.082788 7 1 0 2.647964 1.244786 -1.487844 8 1 0 2.648432 -1.243749 -1.488222 9 1 0 1.072838 -2.443031 -0.014469 10 1 0 -0.204352 -1.182394 1.711381 11 1 0 -0.204251 1.181576 1.712339 12 1 0 1.071973 2.443004 -0.013589 13 1 0 1.481795 1.141270 2.173287 14 1 0 1.481465 -1.142229 2.173127 15 6 0 -0.747785 -0.693669 -0.982965 16 6 0 -0.747767 0.694079 -0.982583 17 6 0 -2.394248 -0.000175 0.407590 18 8 0 -1.792650 -1.148538 -0.182904 19 1 0 -0.493518 -1.350917 -1.797351 20 1 0 -0.493744 1.351685 -1.796761 21 1 0 -3.473847 -0.000143 0.204363 22 8 0 -1.792685 1.148498 -0.182295 23 1 0 -2.212723 -0.000466 1.490260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097782 1.0247812 0.9593637 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 652.1152844755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000089 -0.005305 0.000029 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) = -500.488547007 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 0.001322357 -0.000251963 -0.000004123 2 6 0.001316264 0.000250734 0.000001149 3 6 -0.000986993 -0.000054496 -0.000512792 4 6 0.000469667 0.000034643 0.000445778 5 6 0.000469607 -0.000036718 0.000449201 6 6 -0.000989313 0.000060499 -0.000509889 7 1 0.000002074 -0.000008984 -0.000053242 8 1 0.000001524 0.000008951 -0.000053710 9 1 0.000294009 -0.000081378 0.000326833 10 1 0.000232051 -0.000222714 -0.000406469 11 1 0.000232213 0.000223670 -0.000410073 12 1 0.000296687 0.000081888 0.000328525 13 1 -0.000005545 -0.000013034 0.000042268 14 1 -0.000003732 0.000012696 0.000041122 15 6 0.000531321 -0.001381059 0.001105686 16 6 0.000533387 0.001378314 0.001106383 17 6 -0.000131833 -0.000000362 -0.000640587 18 8 -0.001348380 0.000041995 -0.000355440 19 1 -0.000291363 0.000356594 -0.000550655 20 1 -0.000289547 -0.000356289 -0.000552875 21 1 -0.000049389 -0.000000543 0.000215093 22 8 -0.001351898 -0.000041970 -0.000356102 23 1 -0.000253167 -0.000000476 0.000343920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381059 RMS 0.000542414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013955 RMS 0.000248685 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18889 0.23044 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40707 0.40977 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D80 D76 D86 1 -0.55818 -0.55796 -0.18000 0.17996 -0.14544 D83 R19 D78 D73 D11 1 0.14544 0.13254 -0.11206 0.11201 -0.10537 RFO step: Lambda0=3.102888603D-06 Lambda=-2.23306284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857260 RMS(Int)= 0.00007707 Iteration 2 RMS(Cart)= 0.00006903 RMS(Int)= 0.00004380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R2 2.61928 0.00101 0.00000 0.00043 0.00043 2.61971 R3 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R4 2.61926 0.00101 0.00000 0.00049 0.00049 2.61975 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86222 0.00009 0.00000 0.00076 0.00073 2.86296 R7 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35679 0.00064 0.00000 0.02264 0.02267 4.37946 R9 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R10 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R11 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R12 2.86224 0.00009 0.00000 0.00071 0.00068 2.86292 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R14 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R16 4.35572 0.00064 0.00000 0.02417 0.02419 4.37992 R17 4.42349 0.00052 0.00000 -0.00018 -0.00020 4.42330 R18 4.42394 0.00052 0.00000 -0.00064 -0.00065 4.42328 R19 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R20 2.63123 0.00052 0.00000 0.00109 0.00116 2.63239 R21 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R22 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R23 2.63128 0.00053 0.00000 0.00097 0.00103 2.63231 R24 2.69201 -0.00013 0.00000 0.00077 0.00073 2.69274 R25 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R26 2.69198 -0.00013 0.00000 0.00082 0.00079 2.69276 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 2.06746 -0.00011 0.00000 0.00031 0.00031 2.06776 A2 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A3 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A4 2.06750 -0.00010 0.00000 0.00021 0.00021 2.06772 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A7 2.10001 -0.00011 0.00000 -0.00070 -0.00071 2.09931 A8 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A9 1.72247 0.00058 0.00000 0.00454 0.00455 1.72702 A10 2.01861 0.00000 0.00000 -0.00185 -0.00184 2.01677 A11 1.63760 -0.00025 0.00000 -0.00340 -0.00342 1.63418 A12 1.73313 0.00002 0.00000 0.00622 0.00621 1.73934 A13 1.96724 0.00007 0.00000 0.00051 0.00051 1.96776 A14 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A15 1.87830 -0.00003 0.00000 0.00153 0.00155 1.87985 A16 1.94734 -0.00006 0.00000 0.00252 0.00252 1.94986 A17 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A18 1.84366 0.00003 0.00000 0.00029 0.00031 1.84396 A19 1.96726 0.00007 0.00000 0.00048 0.00049 1.96775 A20 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A21 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A22 1.91483 0.00000 0.00000 -0.00493 -0.00496 1.90987 A23 1.87822 -0.00003 0.00000 0.00163 0.00165 1.87987 A24 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A25 2.09990 -0.00011 0.00000 -0.00053 -0.00053 2.09937 A26 2.08145 -0.00005 0.00000 -0.00064 -0.00068 2.08078 A27 1.72266 0.00058 0.00000 0.00423 0.00425 1.72691 A28 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01681 A29 1.63791 -0.00025 0.00000 -0.00379 -0.00380 1.63411 A30 1.73293 0.00002 0.00000 0.00631 0.00630 1.73923 A31 2.15656 0.00021 0.00000 -0.00178 -0.00180 2.15476 A32 2.15631 0.00021 0.00000 -0.00151 -0.00154 2.15477 A33 1.86567 -0.00010 0.00000 -0.00130 -0.00130 1.86437 A34 1.84234 0.00054 0.00000 0.01949 0.01953 1.86187 A35 1.54496 0.00016 0.00000 0.00020 0.00016 1.54512 A36 1.90343 -0.00017 0.00000 -0.00086 -0.00097 1.90246 A37 2.22747 -0.00024 0.00000 -0.00804 -0.00804 2.21942 A38 1.99578 0.00010 0.00000 -0.00087 -0.00093 1.99484 A39 1.86583 -0.00010 0.00000 -0.00159 -0.00160 1.86424 A40 1.54515 0.00016 0.00000 -0.00024 -0.00028 1.54487 A41 1.84232 0.00054 0.00000 0.01945 0.01948 1.86181 A42 2.22737 -0.00024 0.00000 -0.00782 -0.00782 2.21954 A43 1.90340 -0.00017 0.00000 -0.00075 -0.00086 1.90254 A44 1.99570 0.00010 0.00000 -0.00073 -0.00079 1.99492 A45 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A46 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A47 1.91640 -0.00023 0.00000 0.00261 0.00272 1.91912 A48 1.91598 -0.00005 0.00000 -0.00024 -0.00020 1.91578 A49 1.92298 0.00018 0.00000 -0.00302 -0.00309 1.91989 A50 1.91641 -0.00023 0.00000 0.00257 0.00269 1.91910 A51 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A52 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A53 1.05858 -0.00018 0.00000 0.00272 0.00271 1.06129 A54 1.80819 0.00013 0.00000 0.01447 0.01443 1.82262 A55 1.80831 0.00013 0.00000 0.01435 0.01431 1.82262 D1 -0.00004 0.00000 0.00000 0.00015 0.00015 0.00012 D2 2.90054 -0.00009 0.00000 -0.00124 -0.00124 2.89930 D3 -2.90053 0.00009 0.00000 0.00137 0.00137 -2.89916 D4 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D5 0.59935 0.00025 0.00000 -0.00065 -0.00065 0.59870 D6 -2.98755 -0.00015 0.00000 -0.00859 -0.00858 -2.99614 D7 -1.14033 0.00022 0.00000 0.00136 0.00137 -1.13896 D8 -2.78454 0.00015 0.00000 -0.00197 -0.00198 -2.78652 D9 -0.08826 -0.00025 0.00000 -0.00991 -0.00991 -0.09817 D10 1.75897 0.00012 0.00000 0.00004 0.00004 1.75901 D11 -0.59910 -0.00025 0.00000 0.00020 0.00020 -0.59890 D12 2.98745 0.00015 0.00000 0.00882 0.00882 2.99627 D13 1.14011 -0.00022 0.00000 -0.00120 -0.00121 1.13890 D14 2.78469 -0.00015 0.00000 0.00171 0.00171 2.78641 D15 0.08806 0.00025 0.00000 0.01033 0.01033 0.09839 D16 -1.75928 -0.00012 0.00000 0.00031 0.00030 -1.75898 D17 0.56722 0.00029 0.00000 0.00005 0.00004 0.56726 D18 2.74863 0.00025 0.00000 -0.00001 -0.00002 2.74862 D19 -1.53679 0.00027 0.00000 -0.00134 -0.00134 -1.53813 D20 -3.00407 -0.00011 0.00000 -0.00800 -0.00800 -3.01207 D21 -0.82265 -0.00014 0.00000 -0.00806 -0.00807 -0.83071 D22 1.17511 -0.00012 0.00000 -0.00939 -0.00939 1.16572 D23 -1.21982 -0.00022 0.00000 -0.00306 -0.00307 -1.22289 D24 0.96160 -0.00025 0.00000 -0.00312 -0.00314 0.95847 D25 2.95936 -0.00023 0.00000 -0.00445 -0.00446 2.95491 D26 -0.98807 0.00011 0.00000 0.00176 0.00176 -0.98632 D27 -3.01314 0.00010 0.00000 -0.00591 -0.00589 -3.01903 D28 1.26477 -0.00010 0.00000 -0.00703 -0.00703 1.25774 D29 1.13202 0.00004 0.00000 0.00107 0.00106 1.13308 D30 -0.89305 0.00003 0.00000 -0.00660 -0.00659 -0.89964 D31 -2.89832 -0.00017 0.00000 -0.00772 -0.00773 -2.90605 D32 -3.11282 -0.00001 0.00000 -0.00059 -0.00061 -3.11342 D33 1.14530 -0.00002 0.00000 -0.00825 -0.00826 1.13704 D34 -0.85997 -0.00022 0.00000 -0.00937 -0.00940 -0.86937 D35 0.00038 0.00000 0.00000 -0.00045 -0.00046 -0.00008 D36 2.16401 0.00000 0.00000 -0.00465 -0.00468 2.15932 D37 -2.08695 0.00000 0.00000 -0.00284 -0.00285 -2.08981 D38 -2.16317 0.00000 0.00000 0.00368 0.00371 -2.15947 D39 0.00046 0.00000 0.00000 -0.00052 -0.00052 -0.00007 D40 2.03268 0.00000 0.00000 0.00129 0.00131 2.03399 D41 2.08780 0.00000 0.00000 0.00182 0.00184 2.08963 D42 -2.03176 0.00000 0.00000 -0.00238 -0.00239 -2.03415 D43 0.00047 0.00000 0.00000 -0.00056 -0.00056 -0.00009 D44 -1.77485 -0.00015 0.00000 -0.00455 -0.00451 -1.77936 D45 0.41801 -0.00011 0.00000 -0.00570 -0.00567 0.41233 D46 2.48849 -0.00013 0.00000 -0.00414 -0.00411 2.48437 D47 -0.56784 -0.00029 0.00000 0.00075 0.00075 -0.56708 D48 3.00378 0.00011 0.00000 0.00815 0.00815 3.01193 D49 1.21959 0.00022 0.00000 0.00329 0.00331 1.22290 D50 -2.74929 -0.00025 0.00000 0.00083 0.00084 -2.74844 D51 0.82233 0.00014 0.00000 0.00823 0.00824 0.83057 D52 -0.96185 0.00025 0.00000 0.00337 0.00339 -0.95846 D53 1.53612 -0.00027 0.00000 0.00218 0.00219 1.53831 D54 -1.17545 0.00012 0.00000 0.00959 0.00959 -1.16586 D55 -2.95963 0.00023 0.00000 0.00473 0.00474 -2.95489 D56 -0.41863 0.00011 0.00000 0.00642 0.00639 -0.41223 D57 1.77428 0.00015 0.00000 0.00522 0.00518 1.77946 D58 -2.48911 0.00013 0.00000 0.00487 0.00485 -2.48426 D59 0.98812 -0.00011 0.00000 -0.00179 -0.00179 0.98633 D60 -1.26472 0.00010 0.00000 0.00698 0.00698 -1.25774 D61 3.01322 -0.00010 0.00000 0.00585 0.00583 3.01905 D62 -1.13196 -0.00004 0.00000 -0.00114 -0.00113 -1.13309 D63 2.89838 0.00017 0.00000 0.00763 0.00765 2.90603 D64 0.89314 -0.00003 0.00000 0.00650 0.00649 0.89963 D65 3.11286 0.00001 0.00000 0.00052 0.00054 3.11340 D66 0.86002 0.00022 0.00000 0.00929 0.00932 0.86934 D67 -1.14523 0.00002 0.00000 0.00816 0.00816 -1.13706 D68 -0.45285 0.00013 0.00000 0.00658 0.00655 -0.44630 D69 1.26010 0.00019 0.00000 0.01594 0.01595 1.27605 D70 0.45312 -0.00014 0.00000 -0.00689 -0.00686 0.44626 D71 -1.25962 -0.00019 0.00000 -0.01645 -0.01646 -1.27609 D72 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D73 1.77252 0.00001 0.00000 -0.00533 -0.00535 1.76717 D74 -1.98400 -0.00049 0.00000 -0.02145 -0.02147 -2.00547 D75 1.98396 0.00049 0.00000 0.02159 0.02160 2.00556 D76 -2.52671 0.00050 0.00000 0.01626 0.01626 -2.51045 D77 -0.00004 0.00000 0.00000 0.00014 0.00014 0.00010 D78 -1.77217 -0.00001 0.00000 0.00459 0.00460 -1.76757 D79 0.00034 0.00000 0.00000 -0.00074 -0.00074 -0.00039 D80 2.52701 -0.00050 0.00000 -0.01686 -0.01686 2.51015 D81 1.92364 -0.00006 0.00000 -0.01622 -0.01616 1.90748 D82 -0.07549 -0.00013 0.00000 -0.02420 -0.02421 -0.09970 D83 -2.69203 0.00041 0.00000 -0.00688 -0.00684 -2.69888 D84 -1.92373 0.00006 0.00000 0.01630 0.01624 -1.90749 D85 0.07556 0.00013 0.00000 0.02397 0.02398 0.09955 D86 2.69176 -0.00041 0.00000 0.00743 0.00740 2.69916 D87 2.20377 0.00038 0.00000 0.03722 0.03716 2.24094 D88 0.12084 0.00025 0.00000 0.03859 0.03862 0.15946 D89 -1.96285 0.00043 0.00000 0.03501 0.03497 -1.92788 D90 -0.12087 -0.00025 0.00000 -0.03851 -0.03853 -0.15940 D91 -2.20379 -0.00038 0.00000 -0.03716 -0.03710 -2.24089 D92 1.96282 -0.00043 0.00000 -0.03490 -0.03486 1.92796 D93 0.48300 0.00017 0.00000 -0.00302 -0.00316 0.47984 D94 1.57553 0.00002 0.00000 0.00404 0.00404 1.57957 D95 2.59535 0.00007 0.00000 -0.00353 -0.00360 2.59175 D96 -2.59531 -0.00007 0.00000 0.00354 0.00360 -2.59171 D97 -1.57547 -0.00002 0.00000 -0.00410 -0.00410 -1.57957 D98 -0.48295 -0.00017 0.00000 0.00297 0.00310 -0.47984 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043442 0.001800 NO RMS Displacement 0.008559 0.001200 NO Predicted change in Energy=-1.119686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915419 1.587155 0.046577 2 6 0 -0.915163 0.179102 0.045964 3 6 0 -1.857534 -0.482288 0.818213 4 6 0 -2.307872 0.102775 2.141147 5 6 0 -2.308139 1.661199 2.141843 6 6 0 -1.857901 2.247577 0.819477 7 1 0 -0.349966 2.127744 -0.710030 8 1 0 -0.349499 -0.360629 -0.711094 9 1 0 -1.959268 -1.562437 0.723315 10 1 0 -3.291204 -0.302903 2.403094 11 1 0 -3.291632 2.066309 2.404087 12 1 0 -1.960103 3.327754 0.725431 13 1 0 -1.621314 2.023631 2.919364 14 1 0 -1.620852 -0.260118 2.918277 15 6 0 -3.774089 0.188338 -0.298892 16 6 0 -3.774413 1.577169 -0.298336 17 6 0 -5.461335 0.881886 1.041276 18 8 0 -4.854918 -0.265794 0.453455 19 1 0 -3.494856 -0.462048 -1.111020 20 1 0 -3.495191 2.228430 -1.109753 21 1 0 -6.538918 0.881802 0.830025 22 8 0 -4.855315 2.030291 0.454434 23 1 0 -5.291158 0.881464 2.126744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408053 0.000000 3 C 2.401166 1.386314 0.000000 4 C 2.920537 2.516993 1.515011 0.000000 5 C 2.517001 2.920565 2.559214 1.558425 0.000000 6 C 1.386291 2.401179 2.729865 2.559192 1.514993 7 H 1.088314 2.165221 3.379431 4.007881 3.490742 8 H 2.165223 1.088312 2.151220 3.490737 4.007905 9 H 3.386373 2.140541 1.089072 2.214656 3.539175 10 H 3.843156 3.381414 2.144630 1.095506 2.211870 11 H 3.381396 3.843163 3.326707 2.211875 1.095511 12 H 2.140536 3.386382 3.812552 3.539165 2.214669 13 H 2.990269 3.486741 3.278760 2.183270 1.098920 14 H 3.486648 2.990166 2.125006 1.098917 2.183272 15 C 3.201255 2.879664 2.317508 2.847965 3.205544 16 C 2.879742 3.201319 3.026957 3.205567 2.848068 17 C 4.706611 4.706615 3.859807 3.429441 3.429464 18 O 4.372485 3.985680 3.027248 3.077595 3.612483 19 H 3.491813 2.899052 2.530450 3.507784 4.061723 20 H 2.898890 3.491701 3.707690 4.061588 3.507666 21 H 5.721456 5.721464 4.876088 4.497519 4.497534 22 O 3.985662 4.372476 3.928369 3.612449 3.077610 23 H 4.896141 4.896150 3.919419 3.083272 3.083281 6 7 8 9 10 6 C 0.000000 7 H 2.151190 0.000000 8 H 3.379446 2.488373 0.000000 9 H 3.812575 4.273379 2.468446 0.000000 10 H 3.326733 4.924477 4.284288 2.486390 0.000000 11 H 2.144629 4.284262 4.924483 4.215209 2.369213 12 H 1.089070 2.468423 4.273385 4.890192 4.215218 13 H 2.125006 3.847034 4.525752 4.218617 2.909953 14 H 3.278672 4.525666 3.846918 2.574572 1.748520 15 C 3.027043 3.956633 3.492719 2.720972 2.788408 16 C 2.317751 3.492772 3.956698 3.767711 3.326543 17 C 3.859928 5.544847 5.544863 4.282556 2.822719 18 O 3.928501 5.232333 4.654456 3.184163 2.499534 19 H 3.707898 4.093671 3.172301 2.633187 3.523606 20 H 2.530418 3.172122 4.093597 4.482172 4.334669 21 H 4.876205 6.498250 6.498275 5.192194 3.798120 22 O 3.027369 4.654422 5.232335 4.622453 3.418701 23 H 3.919499 5.832313 5.832333 4.363915 2.340708 11 12 13 14 15 11 H 0.000000 12 H 2.486383 0.000000 13 H 1.748512 2.574657 0.000000 14 H 2.910011 4.218589 2.283749 0.000000 15 C 3.326505 3.767721 4.284847 3.897142 0.000000 16 C 2.788445 2.721097 3.897276 4.284863 1.388832 17 C 2.822715 4.282599 4.424540 4.424547 2.263594 18 O 3.418703 4.622501 4.666729 4.066271 1.393001 19 H 4.334728 4.482256 5.092422 4.448360 1.077277 20 H 3.523463 2.633042 4.448275 5.092254 2.212975 21 H 3.798103 5.192221 5.463692 5.463712 3.065881 22 O 2.499510 3.184196 4.066287 4.666717 2.264805 23 H 2.340701 4.363937 3.924353 3.924396 2.943744 16 17 18 19 20 16 C 0.000000 17 C 2.263556 0.000000 18 O 2.264773 1.424937 0.000000 19 H 2.212919 3.210230 2.082275 0.000000 20 H 1.077266 3.210269 3.242473 2.690478 0.000000 21 H 3.065815 1.098094 2.072351 3.852259 3.852326 22 O 1.392958 1.424948 2.296085 3.242414 2.082277 23 H 2.943728 1.098727 2.075187 3.938888 3.938874 21 22 23 21 H 0.000000 22 O 2.072345 0.000000 23 H 1.799551 2.075183 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 2.110583 0.703946 -0.723686 2 6 0 2.110570 -0.704107 -0.723589 3 6 0 1.193960 -1.364926 0.079536 4 6 0 0.787427 -0.779112 1.416252 5 6 0 0.787457 0.779313 1.416162 6 6 0 1.194116 1.364938 0.079421 7 1 0 2.650971 1.244046 -1.498735 8 1 0 2.650965 -1.244328 -1.498546 9 1 0 1.088973 -2.445103 -0.011419 10 1 0 -0.186841 -1.184469 1.710566 11 1 0 -0.186820 1.184744 1.710366 12 1 0 1.089069 2.445088 -0.011767 13 1 0 1.499516 1.142003 2.170517 14 1 0 1.499541 -1.141746 2.170579 15 6 0 -0.758139 -0.694494 -0.974348 16 6 0 -0.758200 0.694338 -0.974490 17 6 0 -2.400328 0.000053 0.420169 18 8 0 -1.813750 -1.148039 -0.186671 19 1 0 -0.505850 -1.345342 -1.794880 20 1 0 -0.505670 1.345136 -1.794973 21 1 0 -3.484269 0.000071 0.244430 22 8 0 -1.813711 1.148046 -0.186849 23 1 0 -2.194586 0.000145 1.499460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093593 1.0139447 0.9497342 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 650.6373651161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000148 -0.002112 0.000034 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) = -500.488665587 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000033718 0.000062612 0.000006181 2 6 -0.000046876 -0.000064391 0.000007404 3 6 0.000359064 0.000049044 -0.000023365 4 6 -0.000000131 0.000013510 0.000013118 5 6 -0.000000335 -0.000014941 0.000018801 6 6 0.000345090 -0.000043345 -0.000028947 7 1 0.000016251 0.000007007 0.000025057 8 1 0.000015373 -0.000007460 0.000024149 9 1 -0.000037166 0.000006486 0.000009186 10 1 -0.000011146 0.000088986 0.000078179 11 1 -0.000008898 -0.000089578 0.000075408 12 1 -0.000031735 -0.000005596 0.000013217 13 1 0.000023674 -0.000003195 -0.000048567 14 1 0.000023654 0.000002983 -0.000048018 15 6 -0.000293268 0.000242713 0.000049002 16 6 -0.000270694 -0.000242055 0.000055864 17 6 -0.000090896 -0.000000538 -0.000599520 18 8 -0.000160507 0.000156591 0.000211338 19 1 0.000054515 -0.000006781 0.000048801 20 1 0.000047948 0.000006031 0.000043016 21 1 0.000070530 -0.000001012 -0.000028804 22 8 -0.000166169 -0.000157288 0.000210473 23 1 0.000195440 0.000000216 -0.000111972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599520 RMS 0.000132540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322168 RMS 0.000061781 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08225 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38924 Eigenvalues --- 0.40705 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D76 D80 D86 1 -0.56367 -0.56296 0.17308 -0.17297 -0.14708 D83 R19 D73 D78 D5 1 0.14696 0.13290 0.11396 -0.11383 0.10526 RFO step: Lambda0=2.366810950D-06 Lambda=-7.93812503D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185875 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61971 -0.00006 0.00000 0.00049 0.00049 2.62020 R3 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R4 2.61975 -0.00007 0.00000 0.00035 0.00035 2.62011 R5 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R6 2.86296 -0.00004 0.00000 0.00022 0.00022 2.86317 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R8 4.37946 0.00023 0.00000 -0.00134 -0.00134 4.37811 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R10 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R11 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R12 2.86292 -0.00003 0.00000 0.00032 0.00032 2.86324 R13 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R14 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R15 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R16 4.37992 0.00024 0.00000 -0.00340 -0.00340 4.37651 R17 4.42330 0.00003 0.00000 0.01166 0.01166 4.43495 R18 4.42328 0.00003 0.00000 0.01159 0.01160 4.43488 R19 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R20 2.63239 -0.00001 0.00000 -0.00029 -0.00029 2.63210 R21 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R22 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R23 2.63231 -0.00001 0.00000 -0.00005 -0.00005 2.63226 R24 2.69274 -0.00032 0.00000 -0.00108 -0.00108 2.69166 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69161 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06776 -0.00002 0.00000 -0.00030 -0.00030 2.06746 A2 2.09016 0.00002 0.00000 0.00031 0.00031 2.09046 A3 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A4 2.06772 -0.00002 0.00000 -0.00014 -0.00014 2.06758 A5 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A6 2.09927 0.00000 0.00000 0.00005 0.00005 2.09932 A7 2.09931 0.00002 0.00000 -0.00021 -0.00022 2.09909 A8 2.08075 -0.00001 0.00000 0.00000 0.00000 2.08075 A9 1.72702 0.00007 0.00000 0.00024 0.00024 1.72726 A10 2.01677 -0.00001 0.00000 -0.00035 -0.00035 2.01642 A11 1.63418 -0.00006 0.00000 0.00063 0.00063 1.63482 A12 1.73934 -0.00002 0.00000 0.00042 0.00042 1.73976 A13 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A14 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A15 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87968 A16 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A17 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A18 1.84396 0.00003 0.00000 0.00034 0.00034 1.84430 A19 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96759 A20 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A21 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A22 1.90987 0.00000 0.00000 0.00060 0.00060 1.91048 A23 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87963 A24 1.84394 0.00003 0.00000 0.00040 0.00040 1.84434 A25 2.09937 0.00002 0.00000 -0.00043 -0.00043 2.09894 A26 2.08078 -0.00001 0.00000 -0.00009 -0.00009 2.08069 A27 1.72691 0.00007 0.00000 0.00066 0.00067 1.72757 A28 2.01681 -0.00001 0.00000 -0.00046 -0.00046 2.01635 A29 1.63411 -0.00006 0.00000 0.00105 0.00105 1.63516 A30 1.73923 -0.00002 0.00000 0.00051 0.00051 1.73974 A31 2.15476 0.00002 0.00000 0.00108 0.00108 2.15583 A32 2.15477 0.00002 0.00000 0.00102 0.00101 2.15579 A33 1.86437 -0.00002 0.00000 -0.00029 -0.00029 1.86408 A34 1.86187 0.00011 0.00000 0.00292 0.00292 1.86479 A35 1.54512 -0.00007 0.00000 -0.00069 -0.00069 1.54443 A36 1.90246 -0.00002 0.00000 -0.00014 -0.00014 1.90232 A37 2.21942 0.00003 0.00000 -0.00083 -0.00083 2.21860 A38 1.99484 -0.00001 0.00000 -0.00003 -0.00003 1.99481 A39 1.86424 -0.00001 0.00000 0.00019 0.00019 1.86443 A40 1.54487 -0.00007 0.00000 0.00006 0.00006 1.54493 A41 1.86181 0.00011 0.00000 0.00306 0.00306 1.86486 A42 2.21954 0.00003 0.00000 -0.00120 -0.00120 2.21834 A43 1.90254 -0.00002 0.00000 -0.00038 -0.00038 1.90216 A44 1.99492 -0.00001 0.00000 -0.00027 -0.00027 1.99465 A45 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A46 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A47 1.91912 -0.00013 0.00000 -0.00115 -0.00115 1.91797 A48 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A49 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A50 1.91910 -0.00013 0.00000 -0.00108 -0.00108 1.91802 A51 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A52 1.86545 -0.00006 0.00000 0.00001 0.00001 1.86547 A53 1.06129 -0.00005 0.00000 -0.00401 -0.00401 1.05728 A54 1.82262 0.00011 0.00000 0.00106 0.00106 1.82368 A55 1.82262 0.00011 0.00000 0.00112 0.00112 1.82374 D1 0.00012 0.00000 0.00000 -0.00032 -0.00032 -0.00020 D2 2.89930 0.00001 0.00000 0.00057 0.00057 2.89987 D3 -2.89916 -0.00001 0.00000 -0.00092 -0.00092 -2.90007 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.59870 -0.00001 0.00000 0.00168 0.00168 0.60038 D6 -2.99614 0.00000 0.00000 -0.00086 -0.00086 -2.99700 D7 -1.13896 0.00002 0.00000 0.00013 0.00013 -1.13883 D8 -2.78652 0.00000 0.00000 0.00231 0.00231 -2.78421 D9 -0.09817 0.00001 0.00000 -0.00024 -0.00024 -0.09841 D10 1.75901 0.00003 0.00000 0.00076 0.00076 1.75977 D11 -0.59890 0.00001 0.00000 -0.00101 -0.00101 -0.59991 D12 2.99627 0.00000 0.00000 0.00048 0.00048 2.99674 D13 1.13890 -0.00002 0.00000 -0.00017 -0.00017 1.13873 D14 2.78641 0.00000 0.00000 -0.00194 -0.00194 2.78446 D15 0.09839 -0.00001 0.00000 -0.00045 -0.00045 0.09793 D16 -1.75898 -0.00003 0.00000 -0.00110 -0.00110 -1.76008 D17 0.56726 0.00000 0.00000 0.00088 0.00088 0.56814 D18 2.74862 -0.00001 0.00000 0.00016 0.00016 2.74878 D19 -1.53813 0.00002 0.00000 0.00079 0.00079 -1.53735 D20 -3.01207 0.00001 0.00000 -0.00047 -0.00047 -3.01254 D21 -0.83071 0.00000 0.00000 -0.00119 -0.00119 -0.83191 D22 1.16572 0.00003 0.00000 -0.00057 -0.00057 1.16516 D23 -1.22289 -0.00005 0.00000 0.00025 0.00025 -1.22264 D24 0.95847 -0.00006 0.00000 -0.00046 -0.00047 0.95800 D25 2.95491 -0.00003 0.00000 0.00016 0.00016 2.95506 D26 -0.98632 0.00000 0.00000 -0.00002 -0.00002 -0.98633 D27 -3.01903 -0.00002 0.00000 -0.00114 -0.00114 -3.02018 D28 1.25774 0.00000 0.00000 -0.00121 -0.00121 1.25653 D29 1.13308 0.00002 0.00000 -0.00006 -0.00006 1.13302 D30 -0.89964 0.00000 0.00000 -0.00118 -0.00118 -0.90082 D31 -2.90605 0.00002 0.00000 -0.00125 -0.00125 -2.90730 D32 -3.11342 -0.00001 0.00000 -0.00021 -0.00021 -3.11363 D33 1.13704 -0.00003 0.00000 -0.00133 -0.00133 1.13571 D34 -0.86937 -0.00001 0.00000 -0.00140 -0.00140 -0.87077 D35 -0.00008 0.00000 0.00000 0.00042 0.00042 0.00034 D36 2.15932 -0.00001 0.00000 0.00047 0.00047 2.15979 D37 -2.08981 0.00001 0.00000 0.00064 0.00064 -2.08917 D38 -2.15947 0.00001 0.00000 0.00036 0.00036 -2.15911 D39 -0.00007 0.00000 0.00000 0.00041 0.00041 0.00034 D40 2.03399 0.00002 0.00000 0.00058 0.00058 2.03457 D41 2.08963 -0.00001 0.00000 0.00027 0.00027 2.08990 D42 -2.03415 -0.00002 0.00000 0.00031 0.00031 -2.03384 D43 -0.00009 0.00000 0.00000 0.00048 0.00048 0.00039 D44 -1.77936 0.00005 0.00000 0.00506 0.00506 -1.77430 D45 0.41233 0.00004 0.00000 0.00471 0.00471 0.41704 D46 2.48437 0.00004 0.00000 0.00479 0.00478 2.48916 D47 -0.56708 0.00000 0.00000 -0.00170 -0.00170 -0.56878 D48 3.01193 -0.00001 0.00000 0.00067 0.00067 3.01260 D49 1.22290 0.00005 0.00000 -0.00036 -0.00036 1.22254 D50 -2.74844 0.00001 0.00000 -0.00097 -0.00097 -2.74941 D51 0.83057 0.00001 0.00000 0.00140 0.00140 0.83197 D52 -0.95846 0.00006 0.00000 0.00037 0.00038 -0.95809 D53 1.53831 -0.00002 0.00000 -0.00161 -0.00161 1.53670 D54 -1.16586 -0.00002 0.00000 0.00075 0.00075 -1.16511 D55 -2.95489 0.00003 0.00000 -0.00027 -0.00027 -2.95516 D56 -0.41223 -0.00004 0.00000 -0.00535 -0.00535 -0.41759 D57 1.77946 -0.00005 0.00000 -0.00570 -0.00570 1.77376 D58 -2.48426 -0.00004 0.00000 -0.00548 -0.00548 -2.48973 D59 0.98633 0.00000 0.00000 0.00009 0.00009 0.98642 D60 -1.25774 0.00000 0.00000 0.00131 0.00131 -1.25643 D61 3.01905 0.00002 0.00000 0.00123 0.00123 3.02028 D62 -1.13309 -0.00002 0.00000 0.00018 0.00018 -1.13291 D63 2.90603 -0.00002 0.00000 0.00140 0.00140 2.90743 D64 0.89963 0.00000 0.00000 0.00132 0.00132 0.90095 D65 3.11340 0.00001 0.00000 0.00034 0.00034 3.11374 D66 0.86934 0.00001 0.00000 0.00156 0.00156 0.87089 D67 -1.13706 0.00003 0.00000 0.00148 0.00148 -1.13558 D68 -0.44630 -0.00004 0.00000 -0.00495 -0.00495 -0.45125 D69 1.27605 0.00002 0.00000 -0.00491 -0.00491 1.27114 D70 0.44626 0.00004 0.00000 0.00524 0.00524 0.45149 D71 -1.27609 -0.00002 0.00000 0.00530 0.00531 -1.27078 D72 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D73 1.76717 -0.00010 0.00000 -0.00033 -0.00033 1.76684 D74 -2.00547 -0.00011 0.00000 -0.00350 -0.00350 -2.00896 D75 2.00556 0.00011 0.00000 0.00317 0.00317 2.00873 D76 -2.51045 0.00001 0.00000 0.00286 0.00286 -2.50759 D77 0.00010 0.00000 0.00000 -0.00031 -0.00031 -0.00021 D78 -1.76757 0.00010 0.00000 0.00153 0.00153 -1.76605 D79 -0.00039 0.00000 0.00000 0.00121 0.00121 0.00082 D80 2.51015 -0.00001 0.00000 -0.00195 -0.00195 2.50820 D81 1.90748 0.00008 0.00000 0.00183 0.00183 1.90931 D82 -0.09970 0.00005 0.00000 0.00072 0.00072 -0.09898 D83 -2.69888 0.00004 0.00000 0.00244 0.00244 -2.69643 D84 -1.90749 -0.00008 0.00000 -0.00185 -0.00185 -1.90934 D85 0.09955 -0.00005 0.00000 -0.00023 -0.00023 0.09932 D86 2.69916 -0.00005 0.00000 -0.00331 -0.00331 2.69585 D87 2.24094 0.00002 0.00000 0.00032 0.00032 2.24126 D88 0.15946 -0.00006 0.00000 -0.00077 -0.00077 0.15869 D89 -1.92788 0.00007 0.00000 0.00078 0.00078 -1.92710 D90 -0.15940 0.00006 0.00000 0.00058 0.00058 -0.15882 D91 -2.24089 -0.00002 0.00000 -0.00046 -0.00047 -2.24136 D92 1.92796 -0.00007 0.00000 -0.00102 -0.00102 1.92694 D93 0.47984 0.00003 0.00000 0.00168 0.00167 0.48152 D94 1.57957 0.00001 0.00000 -0.00217 -0.00217 1.57740 D95 2.59175 0.00001 0.00000 0.00187 0.00187 2.59362 D96 -2.59171 -0.00001 0.00000 -0.00198 -0.00197 -2.59368 D97 -1.57957 -0.00002 0.00000 0.00219 0.00219 -1.57738 D98 -0.47984 -0.00003 0.00000 -0.00165 -0.00165 -0.48149 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009789 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.785576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915713 1.587041 0.045788 2 6 0 -0.915354 0.179251 0.045235 3 6 0 -1.857401 -0.482094 0.818252 4 6 0 -2.305772 0.102799 2.142062 5 6 0 -2.306057 1.660993 2.142708 6 6 0 -1.858346 2.247185 0.819209 7 1 0 -0.350178 2.127922 -0.710528 8 1 0 -0.349534 -0.360732 -0.711516 9 1 0 -1.958920 -1.562313 0.723881 10 1 0 -3.289018 -0.302060 2.405689 11 1 0 -3.289356 2.065262 2.407005 12 1 0 -1.960276 3.327458 0.725877 13 1 0 -1.617637 2.023728 2.918614 14 1 0 -1.617512 -0.260317 2.917941 15 6 0 -3.774367 0.188259 -0.296836 16 6 0 -3.774374 1.577450 -0.296104 17 6 0 -5.464650 0.882025 1.038347 18 8 0 -4.856965 -0.265491 0.452909 19 1 0 -3.494569 -0.461375 -1.109368 20 1 0 -3.495189 2.227736 -1.108351 21 1 0 -6.541699 0.881964 0.824845 22 8 0 -4.857262 2.030210 0.453980 23 1 0 -5.295911 0.881511 2.123962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.401000 1.386502 0.000000 4 C 2.920549 2.517100 1.515127 0.000000 5 C 2.517061 2.920447 2.558965 1.558195 0.000000 6 C 1.386552 2.400962 2.729279 2.559008 1.515162 7 H 1.088299 2.165160 3.379508 4.007835 3.490621 8 H 2.165153 1.088304 2.151414 3.490649 4.007736 9 H 3.386226 2.140709 1.089075 2.214530 3.538825 10 H 3.843230 3.381965 2.145203 1.095529 2.211098 11 H 3.382044 3.843290 3.326207 2.211084 1.095519 12 H 2.140720 3.386199 3.812061 3.538838 2.214516 13 H 2.989401 3.485915 3.278437 2.183239 1.098876 14 H 3.486333 2.989764 2.124953 1.098883 2.183235 15 C 3.200919 2.879418 2.316798 2.848209 3.205660 16 C 2.879050 3.200854 3.026267 3.205626 2.847936 17 C 4.709040 4.709167 3.862837 3.435679 3.435567 18 O 4.373910 3.987517 3.029484 3.081795 3.615784 19 H 3.490113 2.897561 2.529123 3.507610 4.061158 20 H 2.897624 3.490358 3.706390 4.061434 3.507794 21 H 5.723267 5.723404 4.878866 4.503913 4.503811 22 O 3.987334 4.373987 3.929826 3.615886 3.081683 23 H 4.899257 4.899343 3.922709 3.089928 3.089850 6 7 8 9 10 6 C 0.000000 7 H 2.151485 0.000000 8 H 3.379477 2.488654 0.000000 9 H 3.812017 4.273571 2.468660 0.000000 10 H 3.326017 4.924673 4.284971 2.487142 0.000000 11 H 2.145223 4.285055 4.924751 4.214530 2.367323 12 H 1.089078 2.468716 4.273562 4.889772 4.214348 13 H 2.124941 3.845514 4.524552 4.218177 2.909622 14 H 3.278756 4.524998 3.845882 2.574034 1.748736 15 C 3.025866 3.957082 3.493255 2.720701 2.789197 16 C 2.315951 3.492833 3.957101 3.767540 3.326832 17 C 3.862268 5.546949 5.547151 4.285303 2.829321 18 O 3.929304 5.233845 4.656382 3.186509 2.504625 19 H 3.705797 4.092765 3.171697 2.632696 3.524664 20 H 2.528857 3.171643 4.093017 4.481257 4.334841 21 H 4.878284 6.499593 6.499816 5.194858 3.805379 22 O 3.028856 4.656118 5.233985 4.623793 3.421701 23 H 3.922283 5.835079 5.835217 4.366694 2.346877 11 12 13 14 15 11 H 0.000000 12 H 2.487124 0.000000 13 H 1.748746 2.573948 0.000000 14 H 2.909370 4.218384 2.284045 0.000000 15 C 3.327030 3.767152 4.284804 3.897183 0.000000 16 C 2.789265 2.719913 3.896805 4.284801 1.389191 17 C 2.829343 4.284673 4.431524 4.431511 2.262981 18 O 3.421739 4.623268 4.670489 4.070684 1.392848 19 H 4.334845 4.480785 5.091487 4.447806 1.077274 20 H 3.525122 2.632440 4.447838 5.091866 2.212682 21 H 3.805411 5.194196 5.471186 5.471148 3.065538 22 O 2.504768 3.185799 4.070581 4.670503 2.264767 23 H 2.346837 4.366207 3.932663 3.932530 2.942101 16 17 18 19 20 16 C 0.000000 17 C 2.263053 0.000000 18 O 2.264829 1.424363 0.000000 19 H 2.212802 3.209147 2.082115 0.000000 20 H 1.077294 3.209054 3.241627 2.689111 0.000000 21 H 3.065666 1.098005 2.072032 3.851070 3.850918 22 O 1.392934 1.424336 2.295701 3.241756 2.082100 23 H 2.942129 1.098651 2.073814 3.937334 3.937355 21 22 23 21 H 0.000000 22 O 2.072036 0.000000 23 H 1.799914 2.073828 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 2.110072 0.704314 -0.725568 2 6 0 2.110314 -0.703476 -0.725953 3 6 0 1.194642 -1.364655 0.078269 4 6 0 0.790903 -0.779562 1.416279 5 6 0 0.790749 0.778632 1.416735 6 6 0 1.193919 1.364624 0.078907 7 1 0 2.649994 1.245058 -1.500471 8 1 0 2.650433 -1.243596 -1.501161 9 1 0 1.089944 -2.444878 -0.012511 10 1 0 -0.182989 -1.184316 1.712743 11 1 0 -0.183118 1.183006 1.713767 12 1 0 1.088995 2.444894 -0.011097 13 1 0 1.504796 1.141413 2.169101 14 1 0 1.504739 -1.142632 2.168716 15 6 0 -0.758551 -0.694300 -0.972072 16 6 0 -0.758438 0.694890 -0.971517 17 6 0 -2.403117 -0.000243 0.418889 18 8 0 -1.815461 -1.147876 -0.186428 19 1 0 -0.506170 -1.344057 -1.793436 20 1 0 -0.506570 1.345054 -1.792743 21 1 0 -3.486712 -0.000251 0.241582 22 8 0 -1.815563 1.147824 -0.185641 23 1 0 -2.198110 -0.000633 1.498243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100621 1.0129579 0.9488550 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 650.5603620566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 -0.000345 -0.000046 Ang= -0.05 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) = -500.488668678 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000042894 0.000054142 0.000007837 2 6 -0.000023296 -0.000051159 0.000001496 3 6 0.000090980 0.000007377 0.000020396 4 6 -0.000005821 -0.000001377 -0.000031416 5 6 -0.000006849 0.000003098 -0.000039661 6 6 0.000116495 -0.000013073 0.000026026 7 1 0.000004621 0.000004780 0.000007722 8 1 0.000005255 -0.000004062 0.000008543 9 1 -0.000024905 0.000005200 -0.000012296 10 1 0.000005187 0.000010645 0.000045246 11 1 0.000001863 -0.000010188 0.000048087 12 1 -0.000031516 -0.000006388 -0.000015845 13 1 0.000012528 0.000000596 -0.000006161 14 1 0.000011532 -0.000000084 -0.000006588 15 6 -0.000036022 0.000129154 -0.000027935 16 6 -0.000072062 -0.000132224 -0.000040904 17 6 -0.000095617 0.000001338 -0.000003538 18 8 0.000008946 -0.000069226 -0.000021701 19 1 0.000019163 -0.000017914 0.000028015 20 1 0.000027226 0.000017575 0.000035321 21 1 0.000003198 0.000001353 -0.000014760 22 8 0.000015443 0.000070402 -0.000018461 23 1 0.000016544 0.000000035 0.000010578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132224 RMS 0.000039678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049776 RMS 0.000012941 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00055 0.00104 0.00209 0.00370 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16190 Eigenvalues --- 0.16905 0.18893 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28222 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40705 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R16 D80 D76 D83 1 -0.56976 -0.56344 -0.17076 0.16785 0.14739 D86 R19 D78 D73 D11 1 -0.14465 0.13201 -0.11976 0.11587 -0.10570 RFO step: Lambda0=2.256274039D-07 Lambda=-1.10983424D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137754 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 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 -0.00005 0.00000 -0.00008 -0.00008 2.62012 R3 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R4 2.62011 -0.00003 0.00000 0.00042 0.00042 2.62053 R5 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R6 2.86317 -0.00001 0.00000 0.00012 0.00012 2.86330 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 4.37811 0.00004 0.00000 -0.00571 -0.00571 4.37240 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07025 0.00002 0.00000 -0.00002 -0.00002 2.07023 R11 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R12 2.86324 -0.00001 0.00000 -0.00024 -0.00024 2.86300 R13 2.07023 0.00002 0.00000 0.00008 0.00007 2.07031 R14 2.07657 0.00000 0.00000 0.00006 0.00006 2.07663 R15 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R16 4.37651 0.00005 0.00000 0.00251 0.00251 4.37902 R17 4.43495 0.00002 0.00000 0.00968 0.00968 4.44464 R18 4.43488 0.00001 0.00000 0.00944 0.00945 4.44433 R19 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R20 2.63210 0.00002 0.00000 0.00049 0.00049 2.63259 R21 2.03575 -0.00001 0.00000 0.00008 0.00008 2.03583 R22 2.03579 -0.00001 0.00000 -0.00012 -0.00012 2.03567 R23 2.63226 0.00002 0.00000 -0.00039 -0.00039 2.63187 R24 2.69166 0.00004 0.00000 0.00020 0.00019 2.69185 R25 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R26 2.69161 0.00003 0.00000 0.00048 0.00048 2.69208 R27 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 A1 2.06746 0.00000 0.00000 0.00019 0.00019 2.06765 A2 2.09046 0.00000 0.00000 0.00004 0.00004 2.09050 A3 2.09937 0.00000 0.00000 -0.00009 -0.00009 2.09928 A4 2.06758 -0.00001 0.00000 -0.00042 -0.00042 2.06716 A5 2.09045 0.00001 0.00000 0.00013 0.00013 2.09057 A6 2.09932 0.00000 0.00000 0.00018 0.00018 2.09950 A7 2.09909 0.00000 0.00000 -0.00077 -0.00077 2.09832 A8 2.08075 0.00000 0.00000 -0.00001 -0.00001 2.08074 A9 1.72726 0.00000 0.00000 0.00076 0.00076 1.72802 A10 2.01642 0.00000 0.00000 -0.00017 -0.00017 2.01625 A11 1.63482 0.00000 0.00000 0.00182 0.00182 1.63663 A12 1.73976 -0.00001 0.00000 -0.00045 -0.00045 1.73931 A13 1.96758 0.00000 0.00000 0.00000 0.00000 1.96757 A14 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A15 1.87968 -0.00001 0.00000 -0.00042 -0.00042 1.87926 A16 1.94904 -0.00001 0.00000 -0.00018 -0.00019 1.94886 A17 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A18 1.84430 0.00000 0.00000 0.00002 0.00002 1.84433 A19 1.96759 0.00000 0.00000 -0.00011 -0.00011 1.96749 A20 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A21 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A22 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A23 1.87963 -0.00001 0.00000 -0.00011 -0.00011 1.87952 A24 1.84434 0.00000 0.00000 -0.00018 -0.00018 1.84416 A25 2.09894 0.00000 0.00000 0.00010 0.00009 2.09903 A26 2.08069 0.00000 0.00000 0.00030 0.00029 2.08098 A27 1.72757 0.00000 0.00000 -0.00088 -0.00088 1.72669 A28 2.01635 0.00000 0.00000 0.00023 0.00023 2.01658 A29 1.63516 0.00000 0.00000 0.00001 0.00001 1.63517 A30 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A31 2.15583 0.00001 0.00000 -0.00010 -0.00011 2.15572 A32 2.15579 0.00001 0.00000 0.00039 0.00039 2.15617 A33 1.86408 0.00000 0.00000 0.00098 0.00097 1.86505 A34 1.86479 0.00000 0.00000 0.00094 0.00093 1.86573 A35 1.54443 -0.00002 0.00000 0.00084 0.00084 1.54527 A36 1.90232 0.00002 0.00000 -0.00034 -0.00034 1.90198 A37 2.21860 0.00001 0.00000 -0.00072 -0.00072 2.21787 A38 1.99481 -0.00002 0.00000 -0.00062 -0.00062 1.99419 A39 1.86443 0.00000 0.00000 -0.00086 -0.00086 1.86357 A40 1.54493 -0.00002 0.00000 -0.00187 -0.00186 1.54306 A41 1.86486 0.00000 0.00000 0.00049 0.00049 1.86535 A42 2.21834 0.00001 0.00000 0.00066 0.00065 2.21899 A43 1.90216 0.00002 0.00000 0.00054 0.00054 1.90270 A44 1.99465 -0.00002 0.00000 0.00025 0.00025 1.99490 A45 1.91615 0.00000 0.00000 0.00009 0.00009 1.91624 A46 1.87431 0.00000 0.00000 0.00002 0.00002 1.87433 A47 1.91797 -0.00001 0.00000 0.00004 0.00004 1.91801 A48 1.91619 0.00000 0.00000 -0.00013 -0.00012 1.91606 A49 1.92069 0.00002 0.00000 0.00020 0.00020 1.92089 A50 1.91802 -0.00001 0.00000 -0.00023 -0.00023 1.91778 A51 1.86544 -0.00001 0.00000 0.00010 0.00011 1.86554 A52 1.86547 -0.00002 0.00000 -0.00006 -0.00006 1.86541 A53 1.05728 -0.00001 0.00000 -0.00269 -0.00269 1.05460 A54 1.82368 0.00001 0.00000 -0.00018 -0.00018 1.82349 A55 1.82374 0.00001 0.00000 -0.00059 -0.00060 1.82315 D1 -0.00020 0.00000 0.00000 0.00110 0.00110 0.00090 D2 2.89987 0.00000 0.00000 0.00062 0.00062 2.90049 D3 -2.90007 0.00000 0.00000 0.00049 0.00049 -2.89959 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.60038 0.00000 0.00000 -0.00033 -0.00033 0.60005 D6 -2.99700 0.00001 0.00000 0.00125 0.00125 -2.99576 D7 -1.13883 0.00000 0.00000 0.00018 0.00018 -1.13864 D8 -2.78421 0.00000 0.00000 0.00031 0.00031 -2.78390 D9 -0.09841 0.00001 0.00000 0.00188 0.00188 -0.09652 D10 1.75977 0.00000 0.00000 0.00082 0.00082 1.76059 D11 -0.59991 0.00000 0.00000 -0.00220 -0.00220 -0.60211 D12 2.99674 -0.00001 0.00000 0.00017 0.00017 2.99691 D13 1.13873 0.00000 0.00000 0.00022 0.00022 1.13896 D14 2.78446 0.00000 0.00000 -0.00171 -0.00171 2.78275 D15 0.09793 -0.00001 0.00000 0.00066 0.00066 0.09859 D16 -1.76008 0.00000 0.00000 0.00072 0.00072 -1.75936 D17 0.56814 0.00000 0.00000 0.00266 0.00266 0.57080 D18 2.74878 0.00000 0.00000 0.00290 0.00290 2.75168 D19 -1.53735 0.00000 0.00000 0.00304 0.00304 -1.53431 D20 -3.01254 0.00001 0.00000 0.00042 0.00042 -3.01212 D21 -0.83191 0.00001 0.00000 0.00066 0.00066 -0.83125 D22 1.16516 0.00001 0.00000 0.00080 0.00080 1.16595 D23 -1.22264 0.00000 0.00000 0.00080 0.00080 -1.22183 D24 0.95800 0.00000 0.00000 0.00105 0.00105 0.95905 D25 2.95506 0.00000 0.00000 0.00118 0.00118 2.95625 D26 -0.98633 0.00000 0.00000 -0.00032 -0.00032 -0.98665 D27 -3.02018 -0.00002 0.00000 -0.00086 -0.00086 -3.02103 D28 1.25653 0.00000 0.00000 -0.00058 -0.00058 1.25595 D29 1.13302 0.00000 0.00000 -0.00057 -0.00057 1.13245 D30 -0.90082 -0.00002 0.00000 -0.00111 -0.00111 -0.90193 D31 -2.90730 0.00000 0.00000 -0.00083 -0.00083 -2.90813 D32 -3.11363 0.00000 0.00000 -0.00040 -0.00040 -3.11403 D33 1.13571 -0.00002 0.00000 -0.00094 -0.00094 1.13477 D34 -0.87077 0.00001 0.00000 -0.00066 -0.00066 -0.87143 D35 0.00034 0.00000 0.00000 -0.00189 -0.00189 -0.00155 D36 2.15979 0.00001 0.00000 -0.00123 -0.00123 2.15856 D37 -2.08917 0.00001 0.00000 -0.00160 -0.00160 -2.09077 D38 -2.15911 -0.00001 0.00000 -0.00260 -0.00260 -2.16171 D39 0.00034 0.00000 0.00000 -0.00194 -0.00194 -0.00160 D40 2.03457 0.00000 0.00000 -0.00231 -0.00231 2.03225 D41 2.08990 -0.00001 0.00000 -0.00247 -0.00247 2.08743 D42 -2.03384 0.00000 0.00000 -0.00181 -0.00181 -2.03564 D43 0.00039 0.00000 0.00000 -0.00218 -0.00218 -0.00179 D44 -1.77430 0.00001 0.00000 0.00487 0.00488 -1.76942 D45 0.41704 0.00001 0.00000 0.00521 0.00522 0.42226 D46 2.48916 0.00001 0.00000 0.00504 0.00504 2.49420 D47 -0.56878 0.00000 0.00000 0.00086 0.00086 -0.56792 D48 3.01260 -0.00001 0.00000 -0.00068 -0.00068 3.01192 D49 1.22254 0.00000 0.00000 -0.00015 -0.00015 1.22239 D50 -2.74941 0.00000 0.00000 0.00063 0.00063 -2.74878 D51 0.83197 -0.00001 0.00000 -0.00091 -0.00091 0.83105 D52 -0.95809 0.00000 0.00000 -0.00039 -0.00039 -0.95847 D53 1.53670 0.00000 0.00000 0.00056 0.00056 1.53726 D54 -1.16511 -0.00001 0.00000 -0.00098 -0.00098 -1.16609 D55 -2.95516 0.00000 0.00000 -0.00045 -0.00045 -2.95561 D56 -0.41759 -0.00001 0.00000 -0.00226 -0.00226 -0.41985 D57 1.77376 -0.00001 0.00000 -0.00202 -0.00202 1.77174 D58 -2.48973 -0.00001 0.00000 -0.00193 -0.00193 -2.49166 D59 0.98642 0.00000 0.00000 -0.00005 -0.00005 0.98636 D60 -1.25643 0.00000 0.00000 0.00011 0.00011 -1.25632 D61 3.02028 0.00002 0.00000 0.00039 0.00039 3.02067 D62 -1.13291 0.00000 0.00000 0.00000 0.00000 -1.13291 D63 2.90743 -0.00001 0.00000 0.00016 0.00016 2.90759 D64 0.90095 0.00002 0.00000 0.00044 0.00044 0.90140 D65 3.11374 0.00000 0.00000 -0.00015 -0.00015 3.11359 D66 0.87089 -0.00001 0.00000 0.00001 0.00001 0.87091 D67 -1.13558 0.00002 0.00000 0.00029 0.00029 -1.13529 D68 -0.45125 -0.00001 0.00000 -0.00439 -0.00439 -0.45564 D69 1.27114 -0.00001 0.00000 -0.00546 -0.00546 1.26568 D70 0.45149 0.00001 0.00000 0.00308 0.00308 0.45458 D71 -1.27078 0.00001 0.00000 0.00345 0.00344 -1.26734 D72 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 D73 1.76684 -0.00002 0.00000 -0.00282 -0.00282 1.76403 D74 -2.00896 0.00000 0.00000 -0.00030 -0.00030 -2.00926 D75 2.00873 0.00001 0.00000 0.00152 0.00152 2.01025 D76 -2.50759 -0.00002 0.00000 -0.00138 -0.00139 -2.50898 D77 -0.00021 0.00000 0.00000 0.00114 0.00113 0.00092 D78 -1.76605 0.00002 0.00000 -0.00151 -0.00151 -1.76756 D79 0.00082 0.00000 0.00000 -0.00441 -0.00441 -0.00360 D80 2.50820 0.00001 0.00000 -0.00190 -0.00189 2.50630 D81 1.90931 0.00001 0.00000 0.00143 0.00143 1.91073 D82 -0.09898 0.00000 0.00000 -0.00003 -0.00003 -0.09902 D83 -2.69643 -0.00002 0.00000 0.00263 0.00263 -2.69381 D84 -1.90934 -0.00001 0.00000 -0.00130 -0.00130 -1.91064 D85 0.09932 0.00000 0.00000 -0.00178 -0.00178 0.09754 D86 2.69585 0.00002 0.00000 0.00053 0.00053 2.69637 D87 2.24126 0.00000 0.00000 -0.00115 -0.00115 2.24010 D88 0.15869 0.00000 0.00000 -0.00106 -0.00106 0.15763 D89 -1.92710 0.00002 0.00000 -0.00082 -0.00082 -1.92792 D90 -0.15882 0.00001 0.00000 0.00176 0.00176 -0.15706 D91 -2.24136 0.00001 0.00000 0.00171 0.00171 -2.23965 D92 1.92694 -0.00002 0.00000 0.00169 0.00169 1.92863 D93 0.48152 -0.00001 0.00000 0.00137 0.00137 0.48289 D94 1.57740 -0.00001 0.00000 -0.00156 -0.00155 1.57585 D95 2.59362 0.00000 0.00000 0.00164 0.00164 2.59526 D96 -2.59368 0.00000 0.00000 -0.00129 -0.00128 -2.59497 D97 -1.57738 0.00001 0.00000 0.00147 0.00147 -1.57591 D98 -0.48149 0.00001 0.00000 -0.00146 -0.00146 -0.48296 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007395 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-4.421024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915875 1.586935 0.045665 2 6 0 -0.916060 0.179176 0.044804 3 6 0 -1.858980 -0.481575 0.817669 4 6 0 -2.304563 0.103193 2.142551 5 6 0 -2.304888 1.661350 2.143354 6 6 0 -1.857526 2.247485 0.819857 7 1 0 -0.350261 2.127803 -0.710615 8 1 0 -0.350616 -0.360975 -0.712086 9 1 0 -1.961116 -1.561747 0.723421 10 1 0 -3.287109 -0.301525 2.408948 11 1 0 -3.288046 2.065445 2.408604 12 1 0 -1.959990 3.327654 0.726078 13 1 0 -1.616016 2.023901 2.918988 14 1 0 -1.614177 -0.259903 2.916542 15 6 0 -3.773551 0.187870 -0.295799 16 6 0 -3.774763 1.577081 -0.295731 17 6 0 -5.466361 0.881450 1.036917 18 8 0 -4.857095 -0.266094 0.452930 19 1 0 -3.494394 -0.461314 -1.108964 20 1 0 -3.494077 2.227743 -1.107073 21 1 0 -6.542932 0.881262 0.821015 22 8 0 -4.857841 2.029909 0.453653 23 1 0 -5.299824 0.881286 2.122872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407760 0.000000 3 C 2.400869 1.386726 0.000000 4 C 2.920081 2.516795 1.515193 0.000000 5 C 2.516981 2.920547 2.558984 1.558157 0.000000 6 C 1.386509 2.401035 2.729061 2.558779 1.515035 7 H 1.088309 2.165164 3.379458 4.007356 3.490456 8 H 2.165193 1.088289 2.151710 3.490317 4.007807 9 H 3.386160 2.140905 1.089076 2.214477 3.538748 10 H 3.843714 3.382621 2.145726 1.095518 2.210922 11 H 3.382255 3.843420 3.325750 2.210986 1.095559 12 H 2.140850 3.386272 3.811668 3.538682 2.214541 13 H 2.989502 3.486242 3.279022 2.183134 1.098907 14 H 3.484303 2.987815 2.124696 1.098878 2.183143 15 C 3.200046 2.877732 2.313774 2.847919 3.205866 16 C 2.879217 3.200358 3.024558 3.206097 2.848994 17 C 4.710331 4.709854 3.862526 3.438761 3.439092 18 O 4.374105 3.987053 3.027898 3.083280 3.617503 19 H 3.489592 2.896414 2.527232 3.508092 4.061797 20 H 2.895957 3.488499 3.703860 4.060630 3.507171 21 H 5.723889 5.723383 4.878190 4.507285 4.507564 22 O 3.987703 4.373787 3.928515 3.617159 3.083584 23 H 4.902218 4.901910 3.924329 3.094739 3.094925 6 7 8 9 10 6 C 0.000000 7 H 2.151399 0.000000 8 H 3.379600 2.488779 0.000000 9 H 3.811860 4.273651 2.469057 0.000000 10 H 3.326615 4.925280 4.285718 2.487452 0.000000 11 H 2.145610 4.285323 4.924908 4.213918 2.366970 12 H 1.089063 2.468797 4.273685 4.889401 4.214764 13 H 2.124774 3.845381 4.524773 4.218587 2.908659 14 H 3.277544 4.522709 3.843663 2.573896 1.748737 15 C 3.026195 3.956555 3.491563 2.717516 2.791378 16 C 2.317278 3.493227 3.956538 3.765665 3.329003 17 C 3.864824 5.548130 5.547385 4.284184 2.833909 18 O 3.930666 5.234132 4.655601 3.184114 2.508410 19 H 3.706384 4.092405 3.170318 2.630499 3.527635 20 H 2.528192 3.170292 4.091311 4.478941 4.336178 21 H 4.880533 6.499918 6.499102 5.193347 3.810630 22 O 3.030402 4.656542 5.233579 4.622097 3.424319 23 H 3.926037 5.837862 5.837368 4.367362 2.352000 11 12 13 14 15 11 H 0.000000 12 H 2.487528 0.000000 13 H 1.748685 2.574285 0.000000 14 H 2.909824 4.217615 2.283806 0.000000 15 C 3.327882 3.767158 4.284953 3.896476 0.000000 16 C 2.790846 2.720661 3.897981 4.285013 1.389212 17 C 2.833448 4.286627 4.435374 4.435650 2.263358 18 O 3.423836 4.624159 4.672270 4.072584 1.393106 19 H 4.335940 4.480854 5.092052 4.447524 1.077315 20 H 3.525447 2.631287 4.447227 5.090372 2.212997 21 H 3.810120 5.195883 5.475547 5.475957 3.065539 22 O 2.507460 3.186832 4.072756 4.672302 2.265054 23 H 2.351836 4.369238 3.938250 3.939063 2.942839 16 17 18 19 20 16 C 0.000000 17 C 2.263042 0.000000 18 O 2.264781 1.424465 0.000000 19 H 2.212467 3.208812 2.081965 0.000000 20 H 1.077228 3.209222 3.242013 2.689058 0.000000 21 H 3.064971 1.098006 2.072186 3.849794 3.850461 22 O 1.392727 1.424588 2.296003 3.241443 2.082032 23 H 2.942718 1.098650 2.073932 3.937882 3.937793 21 22 23 21 H 0.000000 22 O 2.072167 0.000000 23 H 1.800041 2.073879 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 2.110023 0.702202 -0.727641 2 6 0 2.109097 -0.705556 -0.726073 3 6 0 1.192571 -1.364458 0.079432 4 6 0 0.792432 -0.777185 1.417643 5 6 0 0.792922 0.780971 1.415776 6 6 0 1.195480 1.364600 0.076875 7 1 0 2.649961 1.241463 -1.503581 8 1 0 2.648296 -1.247314 -1.500757 9 1 0 1.086754 -2.444731 -0.009442 10 1 0 -0.180728 -1.180894 1.717875 11 1 0 -0.180478 1.186072 1.713490 12 1 0 1.090444 2.444665 -0.015236 13 1 0 1.507863 1.144454 2.166999 14 1 0 1.508462 -1.139352 2.168421 15 6 0 -0.758290 -0.695829 -0.969675 16 6 0 -0.758795 0.693381 -0.971957 17 6 0 -2.404619 0.000973 0.418437 18 8 0 -1.816072 -1.147906 -0.183884 19 1 0 -0.507174 -1.346554 -1.790714 20 1 0 -0.505433 1.342502 -1.793462 21 1 0 -3.487887 0.001025 0.239136 22 8 0 -1.815630 1.148094 -0.187086 23 1 0 -2.201383 0.002564 1.498124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100604 1.0126633 0.9485969 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 650.5183475482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000813 -0.000196 0.000191 Ang= 0.10 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) = -500.488668800 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047141 -0.000017877 -0.000015331 2 6 -0.000044377 0.000003834 0.000006811 3 6 0.000046452 0.000023063 0.000015129 4 6 0.000005080 -0.000009666 -0.000006314 5 6 0.000007808 0.000001503 0.000029628 6 6 -0.000064808 0.000006107 -0.000013840 7 1 0.000001784 -0.000002369 0.000001210 8 1 -0.000002060 -0.000000745 -0.000003059 9 1 -0.000013656 0.000002710 -0.000013967 10 1 -0.000019002 -0.000007266 -0.000005744 11 1 -0.000002726 0.000004890 -0.000016305 12 1 0.000017109 0.000003002 0.000004653 13 1 -0.000004669 -0.000003138 -0.000000498 14 1 -0.000002330 0.000000904 0.000002954 15 6 -0.000081522 -0.000020761 -0.000014443 16 6 0.000081253 0.000033024 0.000040263 17 6 0.000044861 -0.000005522 -0.000039335 18 8 0.000003744 0.000049359 0.000022520 19 1 0.000017944 -0.000003397 0.000016976 20 1 -0.000021484 0.000003402 -0.000017593 21 1 0.000000815 -0.000006025 -0.000004289 22 8 -0.000030537 -0.000055109 0.000010012 23 1 0.000013180 0.000000078 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081522 RMS 0.000025147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048939 RMS 0.000008278 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 --- -0.03919 0.00067 0.00121 0.00212 0.00371 Eigenvalues --- 0.00510 0.01368 0.01411 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02292 0.02353 0.02512 Eigenvalues --- 0.02900 0.03109 0.03312 0.03323 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09338 0.11185 Eigenvalues --- 0.11771 0.12151 0.12715 0.15479 0.16199 Eigenvalues --- 0.16906 0.18893 0.23009 0.23905 0.25519 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40712 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R16 D80 D76 D83 1 -0.57017 -0.55979 -0.17363 0.16955 0.15021 D86 R19 D78 D73 D11 1 -0.14626 0.13143 -0.11867 0.11359 -0.10713 RFO step: Lambda0=7.811872465D-09 Lambda=-5.64699599D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080647 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000079 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 2.62012 0.00003 0.00000 0.00037 0.00037 2.62049 R3 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R4 2.62053 -0.00002 0.00000 -0.00039 -0.00039 2.62014 R5 2.05657 0.00000 0.00000 0.00004 0.00004 2.05660 R6 2.86330 -0.00001 0.00000 -0.00027 -0.00027 2.86303 R7 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R8 4.37240 0.00000 0.00000 0.00583 0.00583 4.37823 R9 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R10 2.07023 0.00001 0.00000 0.00009 0.00009 2.07032 R11 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R12 2.86300 0.00001 0.00000 0.00027 0.00027 2.86327 R13 2.07031 0.00000 0.00000 -0.00006 -0.00005 2.07025 R14 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R15 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R16 4.37902 -0.00002 0.00000 -0.00583 -0.00583 4.37319 R17 4.44464 -0.00001 0.00000 0.00142 0.00142 4.44606 R18 4.44433 0.00000 0.00000 0.00142 0.00142 4.44575 R19 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R20 2.63259 -0.00003 0.00000 -0.00068 -0.00068 2.63191 R21 2.03583 -0.00001 0.00000 -0.00015 -0.00015 2.03568 R22 2.03567 0.00001 0.00000 0.00015 0.00015 2.03581 R23 2.63187 -0.00001 0.00000 0.00062 0.00062 2.63250 R24 2.69185 -0.00005 0.00000 0.00010 0.00010 2.69195 R25 2.07493 0.00000 0.00000 0.00002 0.00002 2.07496 R26 2.69208 -0.00004 0.00000 -0.00030 -0.00030 2.69178 R27 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 A1 2.06765 -0.00002 0.00000 -0.00045 -0.00045 2.06720 A2 2.09050 0.00001 0.00000 0.00007 0.00007 2.09057 A3 2.09928 0.00001 0.00000 0.00019 0.00019 2.09947 A4 2.06716 0.00001 0.00000 0.00043 0.00043 2.06759 A5 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A6 2.09950 -0.00001 0.00000 -0.00019 -0.00019 2.09930 A7 2.09832 0.00001 0.00000 0.00064 0.00064 2.09896 A8 2.08074 0.00000 0.00000 0.00022 0.00022 2.08095 A9 1.72802 0.00000 0.00000 -0.00122 -0.00122 1.72680 A10 2.01625 0.00000 0.00000 0.00031 0.00031 2.01657 A11 1.63663 0.00000 0.00000 -0.00121 -0.00121 1.63542 A12 1.73931 -0.00001 0.00000 -0.00021 -0.00021 1.73910 A13 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A14 1.91113 0.00000 0.00000 0.00005 0.00005 1.91118 A15 1.87926 0.00000 0.00000 0.00020 0.00020 1.87946 A16 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A17 1.90730 0.00000 0.00000 -0.00006 -0.00006 1.90725 A18 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A19 1.96749 0.00000 0.00000 0.00005 0.00005 1.96754 A20 1.94890 0.00000 0.00000 -0.00002 -0.00003 1.94888 A21 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A22 1.91112 -0.00001 0.00000 -0.00001 -0.00001 1.91111 A23 1.87952 0.00000 0.00000 -0.00019 -0.00019 1.87933 A24 1.84416 0.00000 0.00000 0.00014 0.00014 1.84430 A25 2.09903 0.00000 0.00000 -0.00057 -0.00057 2.09846 A26 2.08098 0.00000 0.00000 -0.00025 -0.00025 2.08073 A27 1.72669 0.00000 0.00000 0.00115 0.00115 1.72784 A28 2.01658 0.00000 0.00000 -0.00027 -0.00027 2.01631 A29 1.63517 0.00000 0.00000 0.00125 0.00126 1.63642 A30 1.73924 0.00001 0.00000 0.00005 0.00005 1.73929 A31 2.15572 0.00000 0.00000 0.00037 0.00037 2.15609 A32 2.15617 -0.00001 0.00000 -0.00017 -0.00017 2.15600 A33 1.86505 -0.00001 0.00000 -0.00134 -0.00134 1.86372 A34 1.86573 0.00000 0.00000 -0.00036 -0.00036 1.86537 A35 1.54527 -0.00001 0.00000 -0.00208 -0.00208 1.54319 A36 1.90198 0.00000 0.00000 0.00065 0.00065 1.90263 A37 2.21787 0.00000 0.00000 0.00108 0.00107 2.21895 A38 1.99419 0.00000 0.00000 0.00065 0.00065 1.99484 A39 1.86357 0.00001 0.00000 0.00133 0.00133 1.86490 A40 1.54306 0.00000 0.00000 0.00190 0.00190 1.54497 A41 1.86535 0.00001 0.00000 0.00037 0.00037 1.86572 A42 2.21899 0.00000 0.00000 -0.00093 -0.00093 2.21806 A43 1.90270 -0.00002 0.00000 -0.00068 -0.00068 1.90202 A44 1.99490 0.00001 0.00000 -0.00064 -0.00064 1.99426 A45 1.91624 -0.00001 0.00000 -0.00016 -0.00016 1.91608 A46 1.87433 0.00001 0.00000 0.00004 0.00004 1.87437 A47 1.91801 0.00000 0.00000 -0.00022 -0.00022 1.91779 A48 1.91606 0.00000 0.00000 0.00016 0.00016 1.91622 A49 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A50 1.91778 0.00000 0.00000 0.00019 0.00019 1.91798 A51 1.86554 0.00000 0.00000 -0.00008 -0.00008 1.86546 A52 1.86541 0.00001 0.00000 0.00017 0.00017 1.86558 A53 1.05460 0.00001 0.00000 -0.00035 -0.00035 1.05424 A54 1.82349 0.00000 0.00000 -0.00054 -0.00054 1.82295 A55 1.82315 0.00000 0.00000 -0.00009 -0.00009 1.82306 D1 0.00090 -0.00001 0.00000 -0.00166 -0.00166 -0.00076 D2 2.90049 -0.00001 0.00000 -0.00087 -0.00087 2.89962 D3 -2.89959 -0.00001 0.00000 -0.00085 -0.00085 -2.90043 D4 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D5 0.60005 0.00000 0.00000 0.00181 0.00181 0.60185 D6 -2.99576 0.00000 0.00000 -0.00094 -0.00094 -2.99670 D7 -1.13864 0.00001 0.00000 -0.00024 -0.00024 -1.13889 D8 -2.78390 0.00000 0.00000 0.00097 0.00097 -2.78294 D9 -0.09652 -0.00001 0.00000 -0.00178 -0.00178 -0.09830 D10 1.76059 0.00000 0.00000 -0.00108 -0.00108 1.75951 D11 -0.60211 0.00001 0.00000 0.00185 0.00185 -0.60027 D12 2.99691 0.00000 0.00000 -0.00111 -0.00111 2.99580 D13 1.13896 0.00001 0.00000 -0.00017 -0.00017 1.13878 D14 2.78275 0.00000 0.00000 0.00103 0.00104 2.78379 D15 0.09859 -0.00001 0.00000 -0.00193 -0.00193 0.09667 D16 -1.75936 0.00000 0.00000 -0.00099 -0.00099 -1.76035 D17 0.57080 0.00000 0.00000 -0.00241 -0.00241 0.56839 D18 2.75168 0.00000 0.00000 -0.00238 -0.00238 2.74930 D19 -1.53431 0.00000 0.00000 -0.00242 -0.00242 -1.53673 D20 -3.01212 0.00001 0.00000 0.00042 0.00042 -3.01170 D21 -0.83125 0.00001 0.00000 0.00045 0.00045 -0.83080 D22 1.16595 0.00001 0.00000 0.00041 0.00041 1.16636 D23 -1.22183 0.00000 0.00000 -0.00037 -0.00037 -1.22220 D24 0.95905 0.00000 0.00000 -0.00033 -0.00033 0.95871 D25 2.95625 0.00000 0.00000 -0.00038 -0.00038 2.95587 D26 -0.98665 0.00000 0.00000 0.00020 0.00020 -0.98645 D27 -3.02103 0.00000 0.00000 0.00028 0.00028 -3.02076 D28 1.25595 0.00000 0.00000 0.00030 0.00030 1.25626 D29 1.13245 0.00001 0.00000 0.00037 0.00037 1.13283 D30 -0.90193 0.00001 0.00000 0.00045 0.00045 -0.90148 D31 -2.90813 0.00001 0.00000 0.00048 0.00048 -2.90765 D32 -3.11403 0.00000 0.00000 0.00039 0.00039 -3.11364 D33 1.13477 0.00000 0.00000 0.00047 0.00047 1.13524 D34 -0.87143 0.00000 0.00000 0.00050 0.00050 -0.87093 D35 -0.00155 0.00000 0.00000 0.00253 0.00253 0.00098 D36 2.15856 -0.00001 0.00000 0.00254 0.00254 2.16110 D37 -2.09077 0.00000 0.00000 0.00271 0.00271 -2.08806 D38 -2.16171 0.00001 0.00000 0.00249 0.00249 -2.15922 D39 -0.00160 0.00000 0.00000 0.00250 0.00250 0.00091 D40 2.03225 0.00000 0.00000 0.00268 0.00268 2.03493 D41 2.08743 0.00000 0.00000 0.00268 0.00268 2.09011 D42 -2.03564 0.00000 0.00000 0.00270 0.00270 -2.03295 D43 -0.00179 0.00000 0.00000 0.00287 0.00287 0.00107 D44 -1.76942 0.00000 0.00000 -0.00167 -0.00167 -1.77110 D45 0.42226 0.00000 0.00000 -0.00171 -0.00172 0.42054 D46 2.49420 0.00000 0.00000 -0.00185 -0.00185 2.49234 D47 -0.56792 0.00000 0.00000 -0.00237 -0.00237 -0.57029 D48 3.01192 0.00001 0.00000 0.00027 0.00027 3.01219 D49 1.22239 0.00000 0.00000 -0.00037 -0.00037 1.22202 D50 -2.74878 0.00000 0.00000 -0.00237 -0.00237 -2.75115 D51 0.83105 0.00001 0.00000 0.00027 0.00027 0.83133 D52 -0.95847 0.00000 0.00000 -0.00037 -0.00037 -0.95884 D53 1.53726 0.00000 0.00000 -0.00243 -0.00243 1.53484 D54 -1.16609 0.00001 0.00000 0.00022 0.00022 -1.16587 D55 -2.95561 0.00000 0.00000 -0.00042 -0.00042 -2.95604 D56 -0.41985 0.00000 0.00000 -0.00216 -0.00216 -0.42201 D57 1.77174 0.00000 0.00000 -0.00212 -0.00212 1.76963 D58 -2.49166 0.00000 0.00000 -0.00227 -0.00227 -2.49393 D59 0.98636 0.00000 0.00000 0.00025 0.00025 0.98662 D60 -1.25632 0.00000 0.00000 0.00027 0.00027 -1.25605 D61 3.02067 -0.00001 0.00000 0.00030 0.00030 3.02097 D62 -1.13291 0.00000 0.00000 0.00036 0.00036 -1.13255 D63 2.90759 0.00000 0.00000 0.00038 0.00038 2.90797 D64 0.90140 -0.00001 0.00000 0.00040 0.00040 0.90180 D65 3.11359 0.00000 0.00000 0.00034 0.00034 3.11393 D66 0.87091 0.00000 0.00000 0.00037 0.00036 0.87127 D67 -1.13529 -0.00001 0.00000 0.00039 0.00039 -1.13490 D68 -0.45564 0.00000 0.00000 0.00067 0.00067 -0.45497 D69 1.26568 0.00000 0.00000 0.00080 0.00080 1.26648 D70 0.45458 0.00000 0.00000 0.00106 0.00106 0.45563 D71 -1.26734 0.00000 0.00000 0.00170 0.00170 -1.26563 D72 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D73 1.76403 0.00001 0.00000 0.00311 0.00311 1.76714 D74 -2.00926 -0.00001 0.00000 -0.00089 -0.00089 -2.01015 D75 2.01025 0.00000 0.00000 -0.00090 -0.00090 2.00935 D76 -2.50898 0.00001 0.00000 0.00232 0.00232 -2.50666 D77 0.00092 -0.00001 0.00000 -0.00169 -0.00169 -0.00076 D78 -1.76756 0.00001 0.00000 0.00329 0.00329 -1.76427 D79 -0.00360 0.00002 0.00000 0.00651 0.00651 0.00291 D80 2.50630 0.00000 0.00000 0.00250 0.00250 2.50881 D81 1.91073 0.00001 0.00000 0.00024 0.00024 1.91097 D82 -0.09902 0.00001 0.00000 0.00166 0.00166 -0.09735 D83 -2.69381 0.00000 0.00000 -0.00210 -0.00210 -2.69591 D84 -1.91064 0.00000 0.00000 -0.00037 -0.00037 -1.91101 D85 0.09754 0.00001 0.00000 0.00103 0.00103 0.09857 D86 2.69637 -0.00001 0.00000 -0.00252 -0.00252 2.69386 D87 2.24010 0.00000 0.00000 -0.00090 -0.00090 2.23921 D88 0.15763 0.00000 0.00000 -0.00102 -0.00102 0.15661 D89 -1.92792 -0.00001 0.00000 -0.00115 -0.00115 -1.92907 D90 -0.15706 0.00000 0.00000 -0.00001 -0.00001 -0.15707 D91 -2.23965 0.00000 0.00000 0.00007 0.00007 -2.23958 D92 1.92863 0.00000 0.00000 -0.00014 -0.00015 1.92848 D93 0.48289 0.00000 0.00000 0.00032 0.00032 0.48321 D94 1.57585 0.00000 0.00000 -0.00015 -0.00015 1.57569 D95 2.59526 -0.00001 0.00000 -0.00003 -0.00003 2.59523 D96 -2.59497 0.00000 0.00000 -0.00050 -0.00050 -2.59546 D97 -1.57591 -0.00001 0.00000 0.00028 0.00028 -1.57563 D98 -0.48296 -0.00001 0.00000 -0.00018 -0.00018 -0.48314 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003250 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-2.784469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916235 1.587038 0.045400 2 6 0 -0.915740 0.179283 0.044932 3 6 0 -1.857260 -0.482137 0.818562 4 6 0 -2.304414 0.102665 2.142735 5 6 0 -2.304763 1.660836 2.143289 6 6 0 -1.859134 2.246897 0.819013 7 1 0 -0.350979 2.128027 -0.711035 8 1 0 -0.350111 -0.360755 -0.711927 9 1 0 -1.959492 -1.562245 0.723814 10 1 0 -3.287291 -0.302083 2.408060 11 1 0 -3.287555 2.064922 2.409785 12 1 0 -1.961620 3.327109 0.725618 13 1 0 -1.614752 2.023546 2.917795 14 1 0 -1.615046 -0.260247 2.917755 15 6 0 -3.774423 0.188435 -0.296180 16 6 0 -3.773886 1.577645 -0.295131 17 6 0 -5.466547 0.882243 1.036759 18 8 0 -4.857345 -0.265436 0.452835 19 1 0 -3.493653 -0.461401 -1.108162 20 1 0 -3.494773 2.227776 -1.107543 21 1 0 -6.543033 0.882211 0.820372 22 8 0 -4.857500 2.030516 0.454068 23 1 0 -5.300506 0.881565 2.122785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400999 1.386521 0.000000 4 C 2.920483 2.516955 1.515050 0.000000 5 C 2.516863 2.920186 2.558808 1.558171 0.000000 6 C 1.386705 2.400879 2.729035 2.558954 1.515176 7 H 1.088290 2.165189 3.379572 4.007743 3.490373 8 H 2.165165 1.088308 2.151425 3.490438 4.007463 9 H 3.386239 2.140845 1.089064 2.214550 3.538696 10 H 3.843546 3.382357 2.145673 1.095566 2.210999 11 H 3.382580 3.843653 3.326447 2.210958 1.095530 12 H 2.140882 3.386149 3.811809 3.538753 2.214499 13 H 2.988163 3.484719 3.277810 2.183148 1.098878 14 H 3.485861 2.989202 2.124739 1.098904 2.183133 15 C 3.200314 2.878977 2.316858 2.848963 3.206068 16 C 2.877885 3.200009 3.025966 3.205948 2.848005 17 C 4.710081 4.710383 3.864724 3.439478 3.439112 18 O 4.373787 3.987532 3.030054 3.083621 3.617158 19 H 3.488537 2.895814 2.527939 3.507248 4.060699 20 H 2.896322 3.489403 3.706071 4.061694 3.507912 21 H 5.723480 5.723796 4.880360 4.508018 4.507693 22 O 3.987136 4.374005 3.930359 3.617520 3.083277 23 H 4.902556 4.902738 3.926401 3.095747 3.095506 6 7 8 9 10 6 C 0.000000 7 H 2.151676 0.000000 8 H 3.379464 2.488783 0.000000 9 H 3.811652 4.273665 2.468813 0.000000 10 H 3.325958 4.925049 4.285416 2.487517 0.000000 11 H 2.145706 4.285671 4.925198 4.214569 2.367006 12 H 1.089076 2.468994 4.273622 4.889355 4.214149 13 H 2.124734 3.844014 4.523173 4.217854 2.909599 14 H 3.278729 4.524360 3.845095 2.574338 1.748697 15 C 3.024773 3.956525 3.492903 2.720154 2.791203 16 C 2.314193 3.491732 3.956432 3.766853 3.328271 17 C 3.863045 5.547593 5.548050 4.286360 2.834122 18 O 3.928762 5.233602 4.656278 3.186330 2.507851 19 H 3.704123 4.091362 3.170014 2.630902 3.525873 20 H 2.527310 3.170269 4.092176 4.480537 4.336208 21 H 4.878655 6.499138 6.499630 5.195530 3.810926 22 O 3.028234 4.655717 5.233954 4.623758 3.424129 23 H 3.925174 5.837980 5.838267 4.369405 2.352751 11 12 13 14 15 11 H 0.000000 12 H 2.487496 0.000000 13 H 1.748730 2.573953 0.000000 14 H 2.908906 4.218377 2.283793 0.000000 15 C 3.328737 3.765847 4.285026 3.897897 0.000000 16 C 2.791151 2.717878 3.896611 4.284982 1.389211 17 C 2.834067 4.284705 4.435898 4.435931 2.263046 18 O 3.424100 4.622339 4.672245 4.072881 1.392746 19 H 4.335981 4.479139 5.090536 4.447205 1.077234 20 H 3.527187 2.630507 4.447418 5.091822 2.212562 21 H 3.810928 5.193829 5.476292 5.476247 3.064835 22 O 2.508134 3.184496 4.072519 4.672350 2.264771 23 H 2.352589 4.368171 3.939662 3.939331 2.942915 16 17 18 19 20 16 C 0.000000 17 C 2.263319 0.000000 18 O 2.265013 1.424520 0.000000 19 H 2.212975 3.209108 2.082011 0.000000 20 H 1.077306 3.208797 3.241526 2.689177 0.000000 21 H 3.065314 1.098019 2.072129 3.850098 3.849584 22 O 1.393057 1.424429 2.295952 3.241957 2.081961 23 H 2.943027 1.098646 2.073821 3.937930 3.938016 21 22 23 21 H 0.000000 22 O 2.072150 0.000000 23 H 1.800042 2.073875 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 2.109206 0.705103 -0.726365 2 6 0 2.109835 -0.702652 -0.727540 3 6 0 1.195138 -1.364566 0.077220 4 6 0 0.793041 -0.780463 1.416070 5 6 0 0.792544 0.777707 1.417400 6 6 0 1.192988 1.364468 0.079074 7 1 0 2.648451 1.246529 -1.501251 8 1 0 2.649555 -1.242252 -1.503393 9 1 0 1.089870 -2.444639 -0.014539 10 1 0 -0.180238 -1.185462 1.714344 11 1 0 -0.180698 1.181542 1.717238 12 1 0 1.087281 2.444713 -0.010265 13 1 0 1.508361 1.140126 2.168261 14 1 0 1.508311 -1.143667 2.167111 15 6 0 -0.758764 -0.693688 -0.971598 16 6 0 -0.758341 0.695522 -0.969885 17 6 0 -2.404830 -0.000738 0.418246 18 8 0 -1.815639 -1.148057 -0.186545 19 1 0 -0.505596 -1.343093 -1.792945 20 1 0 -0.506983 1.346083 -1.790968 21 1 0 -3.488030 -0.000798 0.238456 22 8 0 -1.815998 1.147894 -0.184182 23 1 0 -2.202089 -0.001924 1.498023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100913 1.0126371 0.9485748 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 650.5176523126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001130 -0.000008 -0.000266 Ang= -0.13 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) = -500.488668833 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000037636 -0.000001396 0.000010530 2 6 0.000045327 0.000015196 -0.000014020 3 6 -0.000061557 -0.000013059 -0.000011308 4 6 0.000004748 0.000002645 0.000028088 5 6 0.000001578 0.000005380 -0.000006798 6 6 0.000037641 -0.000015322 0.000010301 7 1 -0.000002083 0.000000684 -0.000002733 8 1 0.000001382 0.000002075 0.000001241 9 1 0.000017814 -0.000003178 0.000007501 10 1 -0.000000910 -0.000001724 -0.000022187 11 1 -0.000014979 0.000003612 -0.000008030 12 1 -0.000010461 -0.000002064 -0.000008177 13 1 -0.000000695 -0.000000139 0.000001886 14 1 -0.000005465 0.000002164 0.000000776 15 6 0.000077834 -0.000025078 0.000030908 16 6 -0.000068034 0.000013616 -0.000017030 17 6 0.000020333 0.000005869 -0.000012458 18 8 -0.000020785 0.000025591 -0.000000952 19 1 -0.000019161 -0.000000475 -0.000017886 20 1 0.000014493 -0.000001011 0.000012212 21 1 -0.000000015 0.000005521 -0.000000579 22 8 0.000008435 -0.000019397 0.000013197 23 1 0.000012196 0.000000490 0.000005516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077834 RMS 0.000020320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031931 RMS 0.000005919 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 --- -0.03898 0.00089 0.00117 0.00219 0.00474 Eigenvalues --- 0.00520 0.01369 0.01408 0.01471 0.01492 Eigenvalues --- 0.01790 0.01988 0.02300 0.02351 0.02527 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08226 0.08331 0.08878 0.09345 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16204 Eigenvalues --- 0.16908 0.18905 0.23032 0.23913 0.25531 Eigenvalues --- 0.26021 0.27568 0.28226 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33292 0.33989 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38924 Eigenvalues --- 0.40743 0.40979 0.43198 Eigenvectors required to have negative eigenvalues: R8 R16 D80 D76 D83 1 -0.56514 -0.56461 -0.17166 0.17136 0.15008 D86 R19 D78 D73 D11 1 -0.14990 0.13126 -0.11581 0.11543 -0.10622 RFO step: Lambda0=4.298452361D-09 Lambda=-3.28961866D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063919 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 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 2.62049 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 2.62014 0.00003 0.00000 0.00015 0.00015 2.62030 R5 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R6 2.86303 0.00001 0.00000 0.00014 0.00014 2.86316 R7 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R8 4.37823 -0.00001 0.00000 -0.00251 -0.00251 4.37572 R9 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R10 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R11 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R12 2.86327 -0.00001 0.00000 -0.00011 -0.00011 2.86316 R13 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R14 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R15 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R16 4.37319 0.00000 0.00000 0.00285 0.00285 4.37604 R17 4.44606 0.00000 0.00000 -0.00467 -0.00467 4.44138 R18 4.44575 -0.00001 0.00000 -0.00471 -0.00471 4.44104 R19 2.62523 0.00001 0.00000 0.00002 0.00002 2.62525 R20 2.63191 0.00000 0.00000 0.00029 0.00029 2.63220 R21 2.03568 0.00001 0.00000 0.00007 0.00007 2.03575 R22 2.03581 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R23 2.63250 -0.00001 0.00000 -0.00030 -0.00030 2.63220 R24 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69179 R25 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R26 2.69178 -0.00002 0.00000 0.00002 0.00002 2.69180 R27 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 A1 2.06720 0.00001 0.00000 0.00021 0.00021 2.06742 A2 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A3 2.09947 -0.00001 0.00000 -0.00009 -0.00009 2.09938 A4 2.06759 -0.00001 0.00000 -0.00019 -0.00019 2.06741 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 2.09896 0.00000 0.00000 -0.00022 -0.00022 2.09874 A8 2.08095 0.00000 0.00000 -0.00012 -0.00013 2.08083 A9 1.72680 0.00000 0.00000 0.00058 0.00058 1.72738 A10 2.01657 0.00000 0.00000 -0.00014 -0.00014 2.01642 A11 1.63542 0.00000 0.00000 0.00041 0.00041 1.63583 A12 1.73910 0.00001 0.00000 0.00011 0.00011 1.73922 A13 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A14 1.91118 0.00000 0.00000 -0.00016 -0.00016 1.91103 A15 1.87946 0.00000 0.00000 -0.00003 -0.00003 1.87944 A16 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A17 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A18 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A19 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96751 A20 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A22 1.91111 0.00000 0.00000 -0.00014 -0.00014 1.91097 A23 1.87933 0.00000 0.00000 0.00016 0.00016 1.87950 A24 1.84430 0.00000 0.00000 -0.00003 -0.00003 1.84427 A25 2.09846 0.00001 0.00000 0.00034 0.00034 2.09880 A26 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A27 1.72784 0.00000 0.00000 -0.00050 -0.00050 1.72734 A28 2.01631 0.00000 0.00000 0.00012 0.00012 2.01643 A29 1.63642 0.00000 0.00000 -0.00074 -0.00074 1.63568 A30 1.73929 -0.00001 0.00000 0.00003 0.00003 1.73931 A31 2.15609 0.00000 0.00000 -0.00046 -0.00046 2.15563 A32 2.15600 0.00000 0.00000 -0.00019 -0.00019 2.15581 A33 1.86372 0.00001 0.00000 0.00060 0.00060 1.86431 A34 1.86537 0.00001 0.00000 0.00015 0.00015 1.86552 A35 1.54319 0.00001 0.00000 0.00100 0.00100 1.54419 A36 1.90263 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A37 2.21895 0.00000 0.00000 -0.00043 -0.00043 2.21851 A38 1.99484 0.00000 0.00000 -0.00032 -0.00032 1.99452 A39 1.86490 -0.00001 0.00000 -0.00062 -0.00062 1.86428 A40 1.54497 0.00000 0.00000 -0.00081 -0.00081 1.54415 A41 1.86572 0.00000 0.00000 -0.00017 -0.00017 1.86555 A42 2.21806 0.00000 0.00000 0.00048 0.00048 2.21854 A43 1.90202 0.00001 0.00000 0.00026 0.00026 1.90227 A44 1.99426 0.00000 0.00000 0.00027 0.00027 1.99453 A45 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A46 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A47 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A48 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A49 1.92088 0.00000 0.00000 0.00004 0.00004 1.92091 A50 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A51 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A52 1.86558 0.00000 0.00000 -0.00012 -0.00012 1.86545 A53 1.05424 0.00000 0.00000 0.00126 0.00126 1.05551 A54 1.82295 0.00000 0.00000 0.00099 0.00099 1.82394 A55 1.82306 0.00000 0.00000 0.00076 0.00076 1.82382 D1 -0.00076 0.00001 0.00000 0.00075 0.00075 -0.00001 D2 2.89962 0.00000 0.00000 0.00043 0.00043 2.90005 D3 -2.90043 0.00000 0.00000 0.00034 0.00034 -2.90009 D4 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D5 0.60185 0.00000 0.00000 -0.00097 -0.00097 0.60089 D6 -2.99670 0.00000 0.00000 0.00039 0.00039 -2.99631 D7 -1.13889 -0.00001 0.00000 0.00013 0.00013 -1.13876 D8 -2.78294 0.00000 0.00000 -0.00054 -0.00054 -2.78348 D9 -0.09830 0.00000 0.00000 0.00081 0.00081 -0.09749 D10 1.75951 0.00000 0.00000 0.00055 0.00055 1.76006 D11 -0.60027 0.00000 0.00000 -0.00070 -0.00070 -0.60097 D12 2.99580 0.00000 0.00000 0.00055 0.00055 2.99635 D13 1.13878 -0.00001 0.00000 0.00009 0.00009 1.13887 D14 2.78379 0.00000 0.00000 -0.00037 -0.00037 2.78341 D15 0.09667 0.00001 0.00000 0.00088 0.00088 0.09754 D16 -1.76035 0.00000 0.00000 0.00042 0.00042 -1.75993 D17 0.56839 0.00000 0.00000 0.00099 0.00099 0.56938 D18 2.74930 0.00000 0.00000 0.00092 0.00092 2.75021 D19 -1.53673 0.00000 0.00000 0.00094 0.00094 -1.53579 D20 -3.01170 -0.00001 0.00000 -0.00022 -0.00022 -3.01192 D21 -0.83080 -0.00001 0.00000 -0.00029 -0.00029 -0.83108 D22 1.16636 -0.00001 0.00000 -0.00026 -0.00026 1.16610 D23 -1.22220 0.00000 0.00000 0.00010 0.00010 -1.22210 D24 0.95871 0.00000 0.00000 0.00003 0.00003 0.95874 D25 2.95587 0.00000 0.00000 0.00005 0.00005 2.95592 D26 -0.98645 0.00000 0.00000 -0.00008 -0.00008 -0.98653 D27 -3.02076 0.00001 0.00000 -0.00005 -0.00005 -3.02081 D28 1.25626 0.00000 0.00000 -0.00006 -0.00006 1.25620 D29 1.13283 -0.00001 0.00000 -0.00012 -0.00012 1.13271 D30 -0.90148 0.00001 0.00000 -0.00009 -0.00009 -0.90156 D31 -2.90765 0.00000 0.00000 -0.00009 -0.00009 -2.90774 D32 -3.11364 0.00000 0.00000 -0.00015 -0.00016 -3.11380 D33 1.13524 0.00001 0.00000 -0.00013 -0.00013 1.13511 D34 -0.87093 0.00000 0.00000 -0.00013 -0.00013 -0.87106 D35 0.00098 0.00000 0.00000 -0.00118 -0.00118 -0.00021 D36 2.16110 0.00000 0.00000 -0.00135 -0.00135 2.15975 D37 -2.08806 0.00000 0.00000 -0.00136 -0.00136 -2.08943 D38 -2.15922 0.00000 0.00000 -0.00102 -0.00102 -2.16024 D39 0.00091 0.00000 0.00000 -0.00119 -0.00119 -0.00028 D40 2.03493 0.00000 0.00000 -0.00120 -0.00120 2.03373 D41 2.09011 0.00000 0.00000 -0.00117 -0.00117 2.08894 D42 -2.03295 0.00000 0.00000 -0.00134 -0.00134 -2.03429 D43 0.00107 0.00000 0.00000 -0.00135 -0.00135 -0.00028 D44 -1.77110 0.00000 0.00000 -0.00003 -0.00003 -1.77113 D45 0.42054 -0.00001 0.00000 -0.00009 -0.00009 0.42045 D46 2.49234 -0.00001 0.00000 0.00002 0.00002 2.49236 D47 -0.57029 0.00000 0.00000 0.00124 0.00124 -0.56905 D48 3.01219 -0.00001 0.00000 -0.00005 -0.00005 3.01214 D49 1.22202 0.00000 0.00000 0.00027 0.00027 1.22229 D50 -2.75115 0.00000 0.00000 0.00130 0.00130 -2.74985 D51 0.83133 0.00000 0.00000 0.00001 0.00001 0.83133 D52 -0.95884 0.00000 0.00000 0.00033 0.00033 -0.95851 D53 1.53484 0.00000 0.00000 0.00132 0.00132 1.53616 D54 -1.16587 0.00000 0.00000 0.00003 0.00003 -1.16584 D55 -2.95604 0.00000 0.00000 0.00035 0.00035 -2.95569 D56 -0.42201 0.00000 0.00000 0.00193 0.00193 -0.42008 D57 1.76963 0.00000 0.00000 0.00182 0.00182 1.77145 D58 -2.49393 0.00000 0.00000 0.00193 0.00193 -2.49201 D59 0.98662 0.00000 0.00000 -0.00014 -0.00014 0.98648 D60 -1.25605 0.00000 0.00000 -0.00022 -0.00022 -1.25627 D61 3.02097 0.00000 0.00000 -0.00023 -0.00023 3.02074 D62 -1.13255 -0.00001 0.00000 -0.00023 -0.00023 -1.13278 D63 2.90797 0.00000 0.00000 -0.00031 -0.00031 2.90766 D64 0.90180 0.00000 0.00000 -0.00032 -0.00032 0.90148 D65 3.11393 0.00000 0.00000 -0.00019 -0.00019 3.11374 D66 0.87127 0.00000 0.00000 -0.00028 -0.00028 0.87099 D67 -1.13490 0.00000 0.00000 -0.00028 -0.00028 -1.13519 D68 -0.45497 0.00000 0.00000 0.00052 0.00052 -0.45445 D69 1.26648 0.00000 0.00000 0.00110 0.00110 1.26758 D70 0.45563 0.00000 0.00000 -0.00134 -0.00134 0.45430 D71 -1.26563 0.00000 0.00000 -0.00231 -0.00231 -1.26794 D72 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D73 1.76714 -0.00001 0.00000 -0.00132 -0.00132 1.76582 D74 -2.01015 0.00001 0.00000 0.00044 0.00044 -2.00971 D75 2.00935 0.00001 0.00000 0.00037 0.00037 2.00972 D76 -2.50666 0.00000 0.00000 -0.00100 -0.00101 -2.50766 D77 -0.00076 0.00001 0.00000 0.00076 0.00076 0.00000 D78 -1.76427 -0.00001 0.00000 -0.00158 -0.00158 -1.76584 D79 0.00291 -0.00002 0.00000 -0.00295 -0.00295 -0.00004 D80 2.50881 -0.00001 0.00000 -0.00119 -0.00119 2.50762 D81 1.91097 0.00000 0.00000 -0.00089 -0.00089 1.91008 D82 -0.09735 -0.00001 0.00000 -0.00150 -0.00150 -0.09885 D83 -2.69591 0.00001 0.00000 0.00022 0.00022 -2.69569 D84 -1.91101 0.00000 0.00000 0.00096 0.00096 -1.91005 D85 0.09857 -0.00001 0.00000 0.00028 0.00028 0.09885 D86 2.69386 0.00000 0.00000 0.00188 0.00188 2.69574 D87 2.23921 0.00000 0.00000 0.00159 0.00159 2.24079 D88 0.15661 0.00000 0.00000 0.00166 0.00166 0.15827 D89 -1.92907 0.00000 0.00000 0.00174 0.00174 -1.92733 D90 -0.15707 0.00000 0.00000 -0.00120 -0.00120 -0.15827 D91 -2.23958 0.00000 0.00000 -0.00121 -0.00121 -2.24079 D92 1.92848 0.00000 0.00000 -0.00115 -0.00115 1.92733 D93 0.48321 0.00000 0.00000 -0.00085 -0.00085 0.48235 D94 1.57569 0.00001 0.00000 0.00074 0.00074 1.57644 D95 2.59523 0.00000 0.00000 -0.00068 -0.00068 2.59455 D96 -2.59546 0.00001 0.00000 0.00092 0.00092 -2.59455 D97 -1.57563 0.00000 0.00000 -0.00080 -0.00080 -1.57643 D98 -0.48314 0.00000 0.00000 0.00080 0.00080 -0.48235 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004183 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.623301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916011 1.586986 0.045632 2 6 0 -0.915844 0.179231 0.044978 3 6 0 -1.858090 -0.481882 0.818132 4 6 0 -2.304884 0.102904 2.142516 5 6 0 -2.305233 1.661081 2.143181 6 6 0 -1.858422 2.247174 0.819382 7 1 0 -0.350459 2.127918 -0.710634 8 1 0 -0.350184 -0.360863 -0.711807 9 1 0 -1.960225 -1.562023 0.723595 10 1 0 -3.287707 -0.301872 2.407921 11 1 0 -3.288304 2.065205 2.408651 12 1 0 -1.960814 3.327375 0.725804 13 1 0 -1.616053 2.023729 2.918467 14 1 0 -1.615324 -0.260090 2.917304 15 6 0 -3.774031 0.188175 -0.296259 16 6 0 -3.774292 1.577396 -0.295653 17 6 0 -5.465833 0.881872 1.037216 18 8 0 -4.857286 -0.265675 0.452571 19 1 0 -3.493994 -0.461406 -1.108745 20 1 0 -3.494468 2.227816 -1.107543 21 1 0 -6.542588 0.881762 0.822279 22 8 0 -4.857721 2.030170 0.453574 23 1 0 -5.298292 0.881428 2.123035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400934 1.386602 0.000000 4 C 2.920341 2.516928 1.515122 0.000000 5 C 2.516970 2.920400 2.558902 1.558177 0.000000 6 C 1.386606 2.400946 2.729057 2.558888 1.515120 7 H 1.088299 2.165176 3.379517 4.007608 3.490464 8 H 2.165176 1.088299 2.151543 3.490428 4.007670 9 H 3.386189 2.140846 1.089070 2.214522 3.538736 10 H 3.843584 3.382410 2.145609 1.095548 2.211002 11 H 3.382355 3.843490 3.326096 2.211011 1.095545 12 H 2.140841 3.386191 3.811760 3.538738 2.214524 13 H 2.988977 3.485599 3.278426 2.183153 1.098886 14 H 3.485287 2.988734 2.124770 1.098887 2.183148 15 C 3.200287 2.878499 2.315529 2.848383 3.205883 16 C 2.878599 3.200253 3.025388 3.205925 2.848341 17 C 4.709703 4.709633 3.863112 3.438034 3.437982 18 O 4.373969 3.987360 3.029118 3.083264 3.617116 19 H 3.489196 2.896265 2.527737 3.507581 4.061173 20 H 2.896363 3.489170 3.705188 4.061188 3.507517 21 H 5.723538 5.723460 4.878941 4.506415 4.506362 22 O 3.987469 4.373936 3.929516 3.617161 3.083212 23 H 4.900797 4.900741 3.923822 3.093052 3.093003 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379523 2.488780 0.000000 9 H 3.811761 4.273643 2.468886 0.000000 10 H 3.326251 4.925108 4.285466 2.487397 0.000000 11 H 2.145565 4.285418 4.924998 4.214261 2.367078 12 H 1.089071 2.468865 4.273634 4.889398 4.214451 13 H 2.124812 3.844861 4.524111 4.218238 2.909211 14 H 3.278222 4.523759 3.844629 2.574169 1.748737 15 C 3.025506 3.956660 3.492399 2.719042 2.790922 16 C 2.315699 3.492551 3.956582 3.766385 3.328322 17 C 3.863278 5.547492 5.547372 4.284889 2.832722 18 O 3.929650 5.233911 4.656050 3.185425 2.507644 19 H 3.705290 4.092054 3.170364 2.630831 3.526321 20 H 2.527858 3.170538 4.091991 4.479939 4.335961 21 H 4.879115 6.499630 6.499492 5.194215 3.809134 22 O 3.029307 4.656216 5.233836 4.623013 3.423863 23 H 3.923962 5.836478 5.836385 4.367102 2.350279 11 12 13 14 15 11 H 0.000000 12 H 2.487424 0.000000 13 H 1.748730 2.574126 0.000000 14 H 2.909396 4.218049 2.283819 0.000000 15 C 3.328019 3.766555 4.284926 3.897171 0.000000 16 C 2.790592 2.719283 3.897149 4.284925 1.389220 17 C 2.832445 4.285162 4.434383 4.434549 2.263087 18 O 3.423588 4.623225 4.672002 4.072500 1.392899 19 H 4.335683 4.480075 5.091266 4.447358 1.077270 20 H 3.525985 2.631024 4.447342 5.091193 2.212797 21 H 3.808868 5.194514 5.474380 5.474567 3.065468 22 O 2.507314 3.185737 4.072364 4.672086 2.264857 23 H 2.350098 4.367342 3.936553 3.936773 2.942270 16 17 18 19 20 16 C 0.000000 17 C 2.263096 0.000000 18 O 2.264868 1.424431 0.000000 19 H 2.212781 3.209002 2.081966 0.000000 20 H 1.077271 3.209024 3.241717 2.689223 0.000000 21 H 3.065476 1.097998 2.072086 3.850569 3.850598 22 O 1.392898 1.424439 2.295845 3.241689 2.081972 23 H 2.942279 1.098669 2.073833 3.937397 3.937408 21 22 23 21 H 0.000000 22 O 2.072091 0.000000 23 H 1.800066 2.073840 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 2.109693 0.703754 -0.726712 2 6 0 2.109589 -0.704000 -0.726619 3 6 0 1.193935 -1.364522 0.078337 4 6 0 0.792326 -0.778949 1.416773 5 6 0 0.792276 0.779228 1.416616 6 6 0 1.194128 1.364535 0.078140 7 1 0 2.649420 1.244177 -1.501976 8 1 0 2.649215 -1.244604 -1.501827 9 1 0 1.088467 -2.444693 -0.012111 10 1 0 -0.181022 -1.183394 1.715507 11 1 0 -0.181175 1.183684 1.714992 12 1 0 1.088818 2.444706 -0.012497 13 1 0 1.507366 1.142152 2.167937 14 1 0 1.507651 -1.141668 2.167971 15 6 0 -0.758509 -0.694680 -0.970924 16 6 0 -0.758503 0.694540 -0.971053 17 6 0 -2.404085 0.000051 0.418677 18 8 0 -1.815878 -1.147924 -0.185616 19 1 0 -0.506247 -1.344745 -1.792076 20 1 0 -0.506205 1.344477 -1.792296 21 1 0 -3.487498 0.000037 0.240308 22 8 0 -1.815873 1.147922 -0.185827 23 1 0 -2.199889 0.000147 1.498204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100624 1.0127477 0.9486874 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 650.5341426878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 0.000040 0.000123 Ang= 0.06 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 8 cycles NFock= 8 Conv=0.52D-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 -0.000003168 0.000001506 0.000004405 2 6 0.000003018 0.000000333 -0.000000600 3 6 -0.000003526 0.000000182 0.000000299 4 6 0.000000409 -0.000000022 0.000003510 5 6 0.000000018 0.000001149 -0.000000617 6 6 0.000002348 -0.000003972 -0.000001369 7 1 -0.000000874 -0.000000126 -0.000000762 8 1 -0.000000641 0.000000315 -0.000000353 9 1 0.000001109 -0.000000103 -0.000001377 10 1 0.000000187 -0.000001152 -0.000001928 11 1 -0.000000615 0.000000993 0.000001992 12 1 -0.000001058 -0.000000277 -0.000001739 13 1 0.000000901 0.000000540 0.000000004 14 1 -0.000001055 -0.000000324 0.000001150 15 6 0.000007280 -0.000003090 0.000000438 16 6 -0.000001164 0.000002254 -0.000001398 17 6 -0.000001886 0.000000956 -0.000000630 18 8 -0.000002483 -0.000001388 -0.000000848 19 1 0.000000599 -0.000000563 -0.000000535 20 1 0.000001203 -0.000000423 0.000000827 21 1 0.000000377 0.000000506 -0.000000220 22 8 -0.000001351 0.000002291 0.000001649 23 1 0.000000374 0.000000414 -0.000001897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007280 RMS 0.000001773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004166 RMS 0.000000760 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 --- -0.03853 0.00091 0.00104 0.00219 0.00478 Eigenvalues --- 0.00514 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01785 0.01988 0.02300 0.02350 0.02527 Eigenvalues --- 0.02898 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05448 0.05454 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16207 Eigenvalues --- 0.16908 0.18915 0.23058 0.23913 0.25531 Eigenvalues --- 0.26021 0.27572 0.28225 0.29804 0.30385 Eigenvalues --- 0.30981 0.32067 0.33296 0.33996 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38808 0.38924 Eigenvalues --- 0.40745 0.40984 0.43197 Eigenvectors required to have negative eigenvalues: R8 R16 D76 D80 D86 1 -0.56513 -0.56499 0.17117 -0.17111 -0.14982 D83 R19 D73 D78 D5 1 0.14974 0.13088 0.11626 -0.11598 0.10652 RFO step: Lambda0=8.176014726D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007428 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37572 0.00000 0.00000 0.00015 0.00015 4.37587 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37604 0.00000 0.00000 -0.00013 -0.00013 4.37590 R17 4.44138 0.00000 0.00000 -0.00024 -0.00024 4.44115 R18 4.44104 0.00000 0.00000 0.00021 0.00021 4.44125 R19 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R20 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R21 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 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 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R25 2.07492 0.00000 0.00000 0.00000 0.00000 2.07491 R26 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 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 2.06741 0.00000 0.00000 0.00000 0.00000 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 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72735 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63578 A12 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A14 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91099 A15 1.87944 0.00000 0.00000 0.00004 0.00004 1.87947 A16 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 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 1.94893 0.00000 0.00000 0.00000 0.00000 1.94892 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A22 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A23 1.87950 0.00000 0.00000 -0.00004 -0.00004 1.87946 A24 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A25 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09877 A26 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A27 1.72734 0.00000 0.00000 0.00001 0.00001 1.72735 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A29 1.63568 0.00000 0.00000 0.00009 0.00009 1.63578 A30 1.73931 0.00000 0.00000 -0.00006 -0.00006 1.73925 A31 2.15563 0.00000 0.00000 0.00008 0.00008 2.15571 A32 2.15581 0.00000 0.00000 -0.00014 -0.00014 2.15567 A33 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A34 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A35 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A36 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A37 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A38 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54414 A41 1.86555 0.00000 0.00000 0.00001 0.00001 1.86556 A42 2.21854 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 -0.00001 -0.00001 1.99452 A45 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A46 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A51 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A52 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A53 1.05551 0.00000 0.00000 0.00001 0.00001 1.05552 A54 1.82394 0.00000 0.00000 0.00001 0.00001 1.82395 A55 1.82382 0.00000 0.00000 0.00013 0.00013 1.82395 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D3 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.60089 0.00000 0.00000 0.00005 0.00005 0.60094 D6 -2.99631 0.00000 0.00000 0.00001 0.00001 -2.99630 D7 -1.13876 0.00000 0.00000 -0.00006 -0.00006 -1.13882 D8 -2.78348 0.00000 0.00000 -0.00001 -0.00001 -2.78349 D9 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D10 1.76006 0.00000 0.00000 -0.00011 -0.00011 1.75995 D11 -0.60097 0.00000 0.00000 0.00004 0.00004 -0.60093 D12 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D13 1.13887 0.00000 0.00000 -0.00003 -0.00003 1.13883 D14 2.78341 0.00000 0.00000 0.00008 0.00008 2.78350 D15 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09754 D16 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D17 0.56938 0.00000 0.00000 -0.00017 -0.00017 0.56920 D18 2.75021 0.00000 0.00000 -0.00019 -0.00019 2.75002 D19 -1.53579 0.00000 0.00000 -0.00019 -0.00019 -1.53598 D20 -3.01192 0.00000 0.00000 -0.00009 -0.00009 -3.01201 D21 -0.83108 0.00000 0.00000 -0.00011 -0.00011 -0.83119 D22 1.16610 0.00000 0.00000 -0.00012 -0.00012 1.16599 D23 -1.22210 0.00000 0.00000 -0.00010 -0.00010 -1.22220 D24 0.95874 0.00000 0.00000 -0.00012 -0.00012 0.95862 D25 2.95592 0.00000 0.00000 -0.00012 -0.00012 2.95580 D26 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D27 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02080 D28 1.25620 0.00000 0.00000 0.00001 0.00001 1.25622 D29 1.13271 0.00000 0.00000 0.00003 0.00003 1.13274 D30 -0.90156 0.00000 0.00000 0.00002 0.00002 -0.90154 D31 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D32 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D33 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D34 -0.87106 0.00000 0.00000 0.00004 0.00004 -0.87102 D35 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00001 D36 2.15975 0.00000 0.00000 0.00027 0.00027 2.16001 D37 -2.08943 0.00000 0.00000 0.00027 0.00027 -2.08916 D38 -2.16024 0.00000 0.00000 0.00026 0.00026 -2.15998 D39 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00002 D40 2.03373 0.00000 0.00000 0.00031 0.00031 2.03404 D41 2.08894 0.00000 0.00000 0.00026 0.00026 2.08920 D42 -2.03429 0.00000 0.00000 0.00031 0.00031 -2.03398 D43 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00003 D44 -1.77113 0.00000 0.00000 -0.00012 -0.00012 -1.77125 D45 0.42045 0.00000 0.00000 -0.00015 -0.00015 0.42030 D46 2.49236 0.00000 0.00000 -0.00014 -0.00014 2.49222 D47 -0.56905 0.00000 0.00000 -0.00017 -0.00017 -0.56922 D48 3.01214 0.00000 0.00000 -0.00014 -0.00014 3.01200 D49 1.22229 0.00000 0.00000 -0.00011 -0.00011 1.22218 D50 -2.74985 0.00000 0.00000 -0.00020 -0.00020 -2.75005 D51 0.83133 0.00000 0.00000 -0.00016 -0.00016 0.83117 D52 -0.95851 0.00000 0.00000 -0.00014 -0.00014 -0.95865 D53 1.53616 0.00000 0.00000 -0.00020 -0.00020 1.53595 D54 -1.16584 0.00000 0.00000 -0.00016 -0.00016 -1.16601 D55 -2.95569 0.00000 0.00000 -0.00014 -0.00014 -2.95583 D56 -0.42008 0.00000 0.00000 -0.00023 -0.00023 -0.42032 D57 1.77145 0.00000 0.00000 -0.00020 -0.00020 1.77124 D58 -2.49201 0.00000 0.00000 -0.00023 -0.00023 -2.49224 D59 0.98648 0.00000 0.00000 0.00003 0.00003 0.98651 D60 -1.25627 0.00000 0.00000 0.00004 0.00004 -1.25623 D61 3.02074 0.00000 0.00000 0.00005 0.00005 3.02079 D62 -1.13278 0.00000 0.00000 0.00004 0.00004 -1.13275 D63 2.90766 0.00000 0.00000 0.00005 0.00005 2.90771 D64 0.90148 0.00000 0.00000 0.00006 0.00006 0.90153 D65 3.11374 0.00000 0.00000 0.00002 0.00002 3.11376 D66 0.87099 0.00000 0.00000 0.00003 0.00003 0.87103 D67 -1.13519 0.00000 0.00000 0.00004 0.00004 -1.13515 D68 -0.45445 0.00000 0.00000 0.00003 0.00003 -0.45442 D69 1.26758 0.00000 0.00000 0.00019 0.00019 1.26776 D70 0.45430 0.00000 0.00000 0.00013 0.00013 0.45442 D71 -1.26794 0.00000 0.00000 0.00019 0.00019 -1.26775 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 -0.00003 -0.00003 -2.00974 D75 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D76 -2.50766 0.00000 0.00000 0.00003 0.00003 -2.50764 D77 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D78 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76579 D79 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D80 2.50762 0.00000 0.00000 0.00003 0.00003 2.50765 D81 1.91008 0.00000 0.00000 -0.00006 -0.00006 1.91002 D82 -0.09885 0.00000 0.00000 -0.00006 -0.00006 -0.09891 D83 -2.69569 0.00000 0.00000 -0.00009 -0.00009 -2.69578 D84 -1.91005 0.00000 0.00000 0.00002 0.00002 -1.91003 D85 0.09885 0.00000 0.00000 0.00004 0.00004 0.09889 D86 2.69574 0.00000 0.00000 0.00002 0.00002 2.69576 D87 2.24079 0.00000 0.00000 0.00009 0.00009 2.24088 D88 0.15827 0.00000 0.00000 0.00008 0.00008 0.15835 D89 -1.92733 0.00000 0.00000 0.00009 0.00009 -1.92724 D90 -0.15827 0.00000 0.00000 -0.00007 -0.00007 -0.15834 D91 -2.24079 0.00000 0.00000 -0.00007 -0.00007 -2.24087 D92 1.92733 0.00000 0.00000 -0.00008 -0.00008 1.92725 D93 0.48235 0.00000 0.00000 -0.00002 -0.00002 0.48234 D94 1.57644 0.00000 0.00000 0.00002 0.00002 1.57645 D95 2.59455 0.00000 0.00000 -0.00002 -0.00002 2.59454 D96 -2.59455 0.00000 0.00000 0.00002 0.00002 -2.59453 D97 -1.57643 0.00000 0.00000 -0.00001 -0.00001 -1.57644 D98 -0.48235 0.00000 0.00000 0.00002 0.00002 -0.48232 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.667383D-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) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3157 -DE/DX = 0.0 ! ! R17 R(10,23) 2.3503 -DE/DX = 0.0 ! ! R18 R(11,23) 2.3501 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0773 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4244 -DE/DX = 0.0 ! ! R25 R(17,21) 1.098 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4543 -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) 118.4536 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2862 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.249 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2226 -DE/DX = 0.0 ! ! A9 A(2,3,15) 98.9719 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.7263 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.65 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.731 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4937 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6838 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6644 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.279 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6694 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7301 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6653 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2794 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4905 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6872 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2523 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2218 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9691 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5328 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7177 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6552 -DE/DX = 0.0 ! ! A31 A(4,10,23) 123.5085 -DE/DX = 0.0 ! ! A32 A(5,11,23) 123.5189 -DE/DX = 0.0 ! ! A33 A(3,15,16) 106.8173 -DE/DX = 0.0 ! ! A34 A(3,15,18) 106.8862 -DE/DX = 0.0 ! ! A35 A(3,15,19) 88.4754 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.9929 -DE/DX = 0.0 ! ! A37 A(16,15,19) 127.1114 -DE/DX = 0.0 ! ! A38 A(18,15,19) 114.2775 -DE/DX = 0.0 ! ! A39 A(6,16,15) 106.8154 -DE/DX = 0.0 ! ! A40 A(6,16,20) 88.4735 -DE/DX = 0.0 ! ! A41 A(6,16,22) 106.8882 -DE/DX = 0.0 ! ! A42 A(15,16,20) 127.113 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9922 -DE/DX = 0.0 ! ! A44 A(20,16,22) 114.278 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.7873 -DE/DX = 0.0 ! ! A46 A(18,17,22) 107.3905 -DE/DX = 0.0 ! ! A47 A(18,17,23) 109.887 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(21,17,23) 110.0602 -DE/DX = 0.0 ! ! A50 A(22,17,23) 109.887 -DE/DX = 0.0 ! ! A51 A(15,18,17) 106.8824 -DE/DX = 0.0 ! ! A52 A(16,22,17) 106.8827 -DE/DX = 0.0 ! ! A53 A(10,23,11) 60.476 -DE/DX = 0.0 ! ! A54 A(10,23,17) 104.5043 -DE/DX = 0.0 ! ! A55 A(11,23,17) 104.4972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1606 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1631 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4283 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6759 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.2459 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4817 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5859 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 100.8441 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.433 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.678 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.2523 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4779 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5889 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -100.8368 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6228 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5756 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -87.9943 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5702 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6174 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8127 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -70.0212 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 54.9316 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.3617 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -56.5241 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -173.0795 -DE/DX = 0.0 ! ! D28 D(2,3,15,19) 71.975 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.8995 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -51.6558 -DE/DX = 0.0 ! ! D31 D(4,3,15,19) -166.6014 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.4074 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 65.0372 -DE/DX = 0.0 ! ! D34 D(9,3,15,19) -49.9083 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0119 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7443 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7154 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7724 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0162 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5242 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.6875 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5562 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0159 -DE/DX = 0.0 ! ! D44 D(3,4,10,23) -101.4783 -DE/DX = 0.0 ! ! D45 D(5,4,10,23) 24.0901 -DE/DX = 0.0 ! ! D46 D(14,4,10,23) 142.8018 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.604 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5828 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 70.0321 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5549 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6319 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) -54.9187 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.0153 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.7979 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.3485 -DE/DX = 0.0 ! ! D56 D(4,5,11,23) -24.0691 -DE/DX = 0.0 ! ! D57 D(6,5,11,23) 101.4964 -DE/DX = 0.0 ! ! D58 D(13,5,11,23) -142.7815 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 56.5209 -DE/DX = 0.0 ! ! D60 D(1,6,16,20) -71.9789 -DE/DX = 0.0 ! ! D61 D(1,6,16,22) 173.0755 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.9037 -DE/DX = 0.0 ! ! D63 D(5,6,16,20) 166.5965 -DE/DX = 0.0 ! ! D64 D(5,6,16,22) 51.6509 -DE/DX = 0.0 ! ! D65 D(12,6,16,15) 178.4041 -DE/DX = 0.0 ! ! D66 D(12,6,16,20) 49.9043 -DE/DX = 0.0 ! ! D67 D(12,6,16,22) -65.0414 -DE/DX = 0.0 ! ! D68 D(4,10,23,11) -26.0381 -DE/DX = 0.0 ! ! D69 D(4,10,23,17) 72.6267 -DE/DX = 0.0 ! ! D70 D(5,11,23,10) 26.0292 -DE/DX = 0.0 ! ! D71 D(5,11,23,17) -72.6476 -DE/DX = 0.0 ! ! D72 D(3,15,16,6) 0.001 -DE/DX = 0.0 ! ! D73 D(3,15,16,20) 101.1738 -DE/DX = 0.0 ! ! D74 D(3,15,16,22) -115.1476 -DE/DX = 0.0 ! ! D75 D(18,15,16,6) 115.1485 -DE/DX = 0.0 ! ! D76 D(18,15,16,20) -143.6786 -DE/DX = 0.0 ! ! D77 D(18,15,16,22) 0.0 -DE/DX = 0.0 ! ! D78 D(19,15,16,6) -101.1753 -DE/DX = 0.0 ! ! D79 D(19,15,16,20) -0.0025 -DE/DX = 0.0 ! ! D80 D(19,15,16,22) 143.6761 -DE/DX = 0.0 ! ! D81 D(3,15,18,17) 109.4394 -DE/DX = 0.0 ! ! D82 D(16,15,18,17) -5.6637 -DE/DX = 0.0 ! ! D83 D(19,15,18,17) -154.4518 -DE/DX = 0.0 ! ! D84 D(6,16,22,17) -109.4378 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) 5.6638 -DE/DX = 0.0 ! ! D86 D(20,16,22,17) 154.4545 -DE/DX = 0.0 ! ! D87 D(21,17,18,15) 128.3879 -DE/DX = 0.0 ! ! D88 D(22,17,18,15) 9.0681 -DE/DX = 0.0 ! ! D89 D(23,17,18,15) -110.4278 -DE/DX = 0.0 ! ! D90 D(18,17,22,16) -9.0682 -DE/DX = 0.0 ! ! D91 D(21,17,22,16) -128.3881 -DE/DX = 0.0 ! ! D92 D(23,17,22,16) 110.4277 -DE/DX = 0.0 ! ! D93 D(18,17,23,10) 27.6368 -DE/DX = 0.0 ! ! D94 D(18,17,23,11) 90.3232 -DE/DX = 0.0 ! ! D95 D(21,17,23,10) 148.657 -DE/DX = 0.0 ! ! D96 D(21,17,23,11) -148.6565 -DE/DX = 0.0 ! ! D97 D(22,17,23,10) -90.3228 -DE/DX = 0.0 ! ! D98 D(22,17,23,11) -27.6363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916011 1.586986 0.045632 2 6 0 -0.915844 0.179231 0.044978 3 6 0 -1.858090 -0.481882 0.818132 4 6 0 -2.304884 0.102904 2.142516 5 6 0 -2.305233 1.661081 2.143181 6 6 0 -1.858422 2.247174 0.819382 7 1 0 -0.350459 2.127918 -0.710634 8 1 0 -0.350184 -0.360863 -0.711807 9 1 0 -1.960225 -1.562023 0.723595 10 1 0 -3.287707 -0.301872 2.407921 11 1 0 -3.288304 2.065205 2.408651 12 1 0 -1.960814 3.327375 0.725804 13 1 0 -1.616053 2.023729 2.918467 14 1 0 -1.615324 -0.260090 2.917304 15 6 0 -3.774031 0.188175 -0.296259 16 6 0 -3.774292 1.577396 -0.295653 17 6 0 -5.465833 0.881872 1.037216 18 8 0 -4.857286 -0.265675 0.452571 19 1 0 -3.493994 -0.461406 -1.108745 20 1 0 -3.494468 2.227816 -1.107543 21 1 0 -6.542588 0.881762 0.822279 22 8 0 -4.857721 2.030170 0.453574 23 1 0 -5.298292 0.881428 2.123035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400934 1.386602 0.000000 4 C 2.920341 2.516928 1.515122 0.000000 5 C 2.516970 2.920400 2.558902 1.558177 0.000000 6 C 1.386606 2.400946 2.729057 2.558888 1.515120 7 H 1.088299 2.165176 3.379517 4.007608 3.490464 8 H 2.165176 1.088299 2.151543 3.490428 4.007670 9 H 3.386189 2.140846 1.089070 2.214522 3.538736 10 H 3.843584 3.382410 2.145609 1.095548 2.211002 11 H 3.382355 3.843490 3.326096 2.211011 1.095545 12 H 2.140841 3.386191 3.811760 3.538738 2.214524 13 H 2.988977 3.485599 3.278426 2.183153 1.098886 14 H 3.485287 2.988734 2.124770 1.098887 2.183148 15 C 3.200287 2.878499 2.315529 2.848383 3.205883 16 C 2.878599 3.200253 3.025388 3.205925 2.848341 17 C 4.709703 4.709633 3.863112 3.438034 3.437982 18 O 4.373969 3.987360 3.029118 3.083264 3.617116 19 H 3.489196 2.896265 2.527737 3.507581 4.061173 20 H 2.896363 3.489170 3.705188 4.061188 3.507517 21 H 5.723538 5.723460 4.878941 4.506415 4.506362 22 O 3.987469 4.373936 3.929516 3.617161 3.083212 23 H 4.900797 4.900741 3.923822 3.093052 3.093003 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379523 2.488780 0.000000 9 H 3.811761 4.273643 2.468886 0.000000 10 H 3.326251 4.925108 4.285466 2.487397 0.000000 11 H 2.145565 4.285418 4.924998 4.214261 2.367078 12 H 1.089071 2.468865 4.273634 4.889398 4.214451 13 H 2.124812 3.844861 4.524111 4.218238 2.909211 14 H 3.278222 4.523759 3.844629 2.574169 1.748737 15 C 3.025506 3.956660 3.492399 2.719042 2.790922 16 C 2.315699 3.492551 3.956582 3.766385 3.328322 17 C 3.863278 5.547492 5.547372 4.284889 2.832722 18 O 3.929650 5.233911 4.656050 3.185425 2.507644 19 H 3.705290 4.092054 3.170364 2.630831 3.526321 20 H 2.527858 3.170538 4.091991 4.479939 4.335961 21 H 4.879115 6.499630 6.499492 5.194215 3.809134 22 O 3.029307 4.656216 5.233836 4.623013 3.423863 23 H 3.923962 5.836478 5.836385 4.367102 2.350279 11 12 13 14 15 11 H 0.000000 12 H 2.487424 0.000000 13 H 1.748730 2.574126 0.000000 14 H 2.909396 4.218049 2.283819 0.000000 15 C 3.328019 3.766555 4.284926 3.897171 0.000000 16 C 2.790592 2.719283 3.897149 4.284925 1.389220 17 C 2.832445 4.285162 4.434383 4.434549 2.263087 18 O 3.423588 4.623225 4.672002 4.072500 1.392899 19 H 4.335683 4.480075 5.091266 4.447358 1.077270 20 H 3.525985 2.631024 4.447342 5.091193 2.212797 21 H 3.808868 5.194514 5.474380 5.474567 3.065468 22 O 2.507314 3.185737 4.072364 4.672086 2.264857 23 H 2.350098 4.367342 3.936553 3.936773 2.942270 16 17 18 19 20 16 C 0.000000 17 C 2.263096 0.000000 18 O 2.264868 1.424431 0.000000 19 H 2.212781 3.209002 2.081966 0.000000 20 H 1.077271 3.209024 3.241717 2.689223 0.000000 21 H 3.065476 1.097998 2.072086 3.850569 3.850598 22 O 1.392898 1.424439 2.295845 3.241689 2.081972 23 H 2.942279 1.098669 2.073833 3.937397 3.937408 21 22 23 21 H 0.000000 22 O 2.072091 0.000000 23 H 1.800066 2.073840 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 2.109693 0.703754 -0.726712 2 6 0 2.109589 -0.704000 -0.726619 3 6 0 1.193935 -1.364522 0.078337 4 6 0 0.792326 -0.778949 1.416773 5 6 0 0.792276 0.779228 1.416616 6 6 0 1.194128 1.364535 0.078140 7 1 0 2.649420 1.244177 -1.501976 8 1 0 2.649215 -1.244604 -1.501827 9 1 0 1.088467 -2.444693 -0.012111 10 1 0 -0.181022 -1.183394 1.715507 11 1 0 -0.181175 1.183684 1.714992 12 1 0 1.088818 2.444706 -0.012497 13 1 0 1.507366 1.142152 2.167937 14 1 0 1.507651 -1.141668 2.167971 15 6 0 -0.758509 -0.694680 -0.970924 16 6 0 -0.758503 0.694540 -0.971053 17 6 0 -2.404085 0.000051 0.418677 18 8 0 -1.815878 -1.147924 -0.185616 19 1 0 -0.506247 -1.344745 -1.792076 20 1 0 -0.506205 1.344477 -1.792296 21 1 0 -3.487498 0.000037 0.240308 22 8 0 -1.815873 1.147922 -0.185827 23 1 0 -2.199889 0.000147 1.498204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100624 1.0127477 0.9486874 ********************************************************************** 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 -0.44105 -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 0.11232 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 0.22888 0.23612 0.24272 0.24912 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 0.57935 Alpha virt. eigenvalues -- 0.60744 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 -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37046 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 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 -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 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 -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 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 4.906204 0.509929 -0.043944 -0.031229 -0.023519 0.553431 2 C 0.509929 4.906258 0.553404 -0.023518 -0.031232 -0.043943 3 C -0.043944 0.553404 4.999285 0.374474 -0.033021 -0.022711 4 C -0.031229 -0.023518 0.374474 5.060580 0.333679 -0.033026 5 C -0.023519 -0.031232 -0.033021 0.333679 5.060596 0.374478 6 C 0.553431 -0.043943 -0.022711 -0.033026 0.374478 4.999252 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 0.361914 -0.051199 0.005215 0.000137 10 H 0.001073 0.003493 -0.033812 0.352750 -0.027677 0.001390 11 H 0.003492 0.001074 0.001388 -0.027675 0.352742 -0.033820 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H -0.005861 0.001687 0.002385 -0.034061 0.375818 -0.039431 14 H 0.001689 -0.005865 -0.039437 0.375820 -0.034060 0.002383 15 C -0.022831 -0.016902 0.109666 -0.004125 -0.014419 -0.006325 16 C -0.016887 -0.022838 -0.006324 -0.014423 -0.004116 0.109652 17 C -0.000126 -0.000126 0.000260 -0.000448 -0.000449 0.000260 18 O 0.000474 0.000580 -0.010799 -0.004494 0.000320 -0.000388 19 H 0.002106 -0.004215 -0.018630 0.000461 0.000286 0.001041 20 H -0.004214 0.002107 0.001041 0.000286 0.000460 -0.018623 21 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 22 O 0.000580 0.000474 -0.000389 0.000321 -0.004501 -0.010794 23 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000714 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001073 0.003492 -0.042415 2 C -0.051752 0.367131 -0.042416 0.003493 0.001074 0.007379 3 C 0.006077 -0.052128 0.361914 -0.033812 0.001388 0.000137 4 C -0.000156 0.005698 -0.051199 0.352750 -0.027675 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027677 0.352742 -0.051200 6 C -0.052126 0.006077 0.000137 0.001390 -0.033820 0.361913 7 H 0.624219 -0.007408 -0.000145 0.000017 -0.000199 -0.007995 8 H -0.007408 0.624219 -0.007994 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007994 0.613632 -0.000667 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000667 0.605942 -0.012412 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012412 0.605951 -0.000665 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000665 0.613634 13 H -0.000050 -0.000001 -0.000112 0.004404 -0.042570 -0.000657 14 H -0.000001 -0.000050 -0.000656 -0.042567 0.004406 -0.000112 15 C -0.000074 0.000631 -0.008904 -0.010502 0.000553 0.001099 16 C 0.000631 -0.000074 0.001100 0.000553 -0.010513 -0.008900 17 C 0.000000 0.000000 -0.000038 -0.000291 -0.000292 -0.000038 18 O 0.000001 -0.000014 0.000524 0.013074 0.000124 -0.000011 19 H 0.000020 0.000298 -0.000381 0.000522 -0.000050 -0.000034 20 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000379 21 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 22 O -0.000014 0.000001 -0.000011 0.000123 0.013085 0.000523 23 H 0.000000 0.000000 0.000009 -0.001802 -0.001805 0.000009 13 14 15 16 17 18 1 C -0.005861 0.001689 -0.022831 -0.016887 -0.000126 0.000474 2 C 0.001687 -0.005865 -0.016902 -0.022838 -0.000126 0.000580 3 C 0.002385 -0.039437 0.109666 -0.006324 0.000260 -0.010799 4 C -0.034061 0.375820 -0.004125 -0.014423 -0.000448 -0.004494 5 C 0.375818 -0.034060 -0.014419 -0.004116 -0.000449 0.000320 6 C -0.039431 0.002383 -0.006325 0.109652 0.000260 -0.000388 7 H -0.000050 -0.000001 -0.000074 0.000631 0.000000 0.000001 8 H -0.000001 -0.000050 0.000631 -0.000074 0.000000 -0.000014 9 H -0.000112 -0.000656 -0.008904 0.001100 -0.000038 0.000524 10 H 0.004404 -0.042567 -0.010502 0.000553 -0.000291 0.013074 11 H -0.042570 0.004406 0.000553 -0.010513 -0.000292 0.000124 12 H -0.000657 -0.000112 0.001099 -0.008900 -0.000038 -0.000011 13 H 0.602096 -0.012447 0.000341 0.002064 -0.000014 -0.000028 14 H -0.012447 0.602093 0.002065 0.000341 -0.000014 0.000029 15 C 0.000341 0.002065 4.923715 0.490221 -0.058176 0.230646 16 C 0.002064 0.000341 0.490221 4.923717 -0.058174 -0.039176 17 C -0.000014 -0.000014 -0.058176 -0.058174 4.669069 0.255655 18 O -0.000028 0.000029 0.230646 -0.039176 0.255655 8.190572 19 H 0.000003 -0.000059 0.381033 -0.042178 0.005649 -0.036733 20 H -0.000059 0.000003 -0.042178 0.381030 0.005649 0.002500 21 H -0.000002 -0.000002 0.003982 0.003982 0.366226 -0.035471 22 O 0.000029 -0.000028 -0.039177 0.230649 0.255652 -0.042486 23 H 0.000088 0.000088 0.004888 0.004888 0.360620 -0.050945 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000580 -0.000062 2 C -0.004215 0.002107 0.000006 0.000474 -0.000062 3 C -0.018630 0.001041 -0.000074 -0.000389 0.000715 4 C 0.000461 0.000286 0.000066 0.000321 0.000521 5 C 0.000286 0.000460 0.000065 -0.004501 0.000523 6 C 0.001041 -0.018623 -0.000074 -0.010794 0.000714 7 H 0.000020 0.000298 0.000000 -0.000014 0.000000 8 H 0.000298 0.000020 0.000000 0.000001 0.000000 9 H -0.000381 -0.000034 0.000000 -0.000011 0.000009 10 H 0.000522 -0.000050 0.000259 0.000123 -0.001802 11 H -0.000050 0.000522 0.000259 0.013085 -0.001805 12 H -0.000034 -0.000379 0.000000 0.000523 0.000009 13 H 0.000003 -0.000059 -0.000002 0.000029 0.000088 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000088 15 C 0.381033 -0.042178 0.003982 -0.039177 0.004888 16 C -0.042178 0.381030 0.003982 0.230649 0.004888 17 C 0.005649 0.005649 0.366226 0.255652 0.360620 18 O -0.036733 0.002500 -0.035471 -0.042486 -0.050945 19 H 0.540700 -0.000192 0.000081 0.002500 -0.000394 20 H -0.000192 0.540692 0.000081 -0.036732 -0.000394 21 H 0.000081 0.000081 0.618296 -0.035470 -0.072752 22 O 0.002500 -0.036732 -0.035470 8.190561 -0.050944 23 H -0.000394 -0.000394 -0.072752 -0.050944 0.665541 Mulliken charges: 1 1 C -0.110654 2 C -0.110652 3 C -0.149477 4 C -0.285518 5 C -0.285532 6 C -0.149466 7 H 0.115828 8 H 0.115826 9 H 0.122808 10 H 0.146533 11 H 0.146544 12 H 0.122802 13 H 0.146375 14 H 0.146381 15 C 0.074773 16 C 0.074774 17 C 0.199145 18 O -0.473955 19 H 0.168164 20 H 0.168164 21 H 0.150535 22 O -0.473953 23 H 0.140555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026669 4 C 0.007396 5 C 0.007387 6 C -0.026664 15 C 0.242937 16 C 0.242938 17 C 0.490236 18 O -0.473955 22 O -0.473953 Electronic spatial extent (au): = 1462.8708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3315 YYY= -0.0011 ZZZ= -4.5899 XYY= 4.5858 XXY= 0.0011 XXZ= 2.3235 XZZ= -4.2928 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3381 YYYY= -454.0207 ZZZZ= -400.8099 XXXY= -0.0009 XXXZ= -25.2463 YYYX= 0.0018 YYYZ= 0.0010 ZZZX= 1.4223 ZZZY= -0.0017 XXYY= -270.3047 XXZZ= -230.4587 YYZZ= -137.0172 XXYZ= 0.0017 YYXZ= -2.4753 ZZXY= 0.0006 N-N= 6.505341426878D+02 E-N=-2.466036803601D+03 KE= 4.958567232635D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|GCF14|02-Ma r-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-0.9160110344, 1.5869858155,0.0456317443|C,-0.9158437177,0.1792314206,0.0449780471|C, -1.8580900382,-0.4818822458,0.8181318552|C,-2.3048843026,0.1029039077, 2.1425161159|C,-2.3052327212,1.6610807363,2.1431808261|C,-1.8584220462 ,2.2471739552,0.8193823866|H,-0.3504586923,2.1279176,-0.7106338136|H,- 0.3501841396,-0.3608625204,-0.7118065222|H,-1.9602253478,-1.5620232822 ,0.723595193|H,-3.2877073317,-0.3018722312,2.4079210202|H,-3.288303831 4,2.0652051037,2.4086513962|H,-1.9608141114,3.3273746706,0.7258037254| H,-1.6160525926,2.0237291335,2.9184665532|H,-1.6153241134,-0.260089749 8,2.9173035602|C,-3.7740313514,0.1881753911,-0.2962585921|C,-3.7742915 078,1.5773956677,-0.2956530552|C,-5.4658330183,0.8818724898,1.03721618 61|O,-4.85728613,-0.265675183,0.4525712663|H,-3.493993732,-0.461406420 6,-1.108744561|H,-3.4944683927,2.2278158123,-1.1075430924|H,-6.5425879 403,0.8817623489,0.8222792254|O,-4.8577208993,2.0301700443,0.453574155 4|H,-5.2982923375,0.8814278456,2.12303538||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.488669|RMSD=5.151e-009|RMSF=1.773e-006|Dipole=-0.11111 57,0.000014,-0.1023224|Quadrupole=-1.047057,-1.3271134,2.3741704,0.001 1458,-2.047788,-0.0019694|PG=C01 [X(C9H12O2)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 22 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 16:54:56 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9160110344,1.5869858155,0.0456317443 C,0,-0.9158437177,0.1792314206,0.0449780471 C,0,-1.8580900382,-0.4818822458,0.8181318552 C,0,-2.3048843026,0.1029039077,2.1425161159 C,0,-2.3052327212,1.6610807363,2.1431808261 C,0,-1.8584220462,2.2471739552,0.8193823866 H,0,-0.3504586923,2.1279176,-0.7106338136 H,0,-0.3501841396,-0.3608625204,-0.7118065222 H,0,-1.9602253478,-1.5620232822,0.723595193 H,0,-3.2877073317,-0.3018722312,2.4079210202 H,0,-3.2883038314,2.0652051037,2.4086513962 H,0,-1.9608141114,3.3273746706,0.7258037254 H,0,-1.6160525926,2.0237291335,2.9184665532 H,0,-1.6153241134,-0.2600897498,2.9173035602 C,0,-3.7740313514,0.1881753911,-0.2962585921 C,0,-3.7742915078,1.5773956677,-0.2956530552 C,0,-5.4658330183,0.8818724898,1.0372161861 O,0,-4.85728613,-0.265675183,0.4525712663 H,0,-3.493993732,-0.4614064206,-1.108744561 H,0,-3.4944683927,2.2278158123,-1.1075430924 H,0,-6.5425879403,0.8817623489,0.8222792254 O,0,-4.8577208993,2.0301700443,0.4535741554 H,0,-5.2982923375,0.8814278456,2.12303538 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) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3157 calculate D2E/DX2 analytically ! ! R17 R(10,23) 2.3503 calculate D2E/DX2 analytically ! ! R18 R(11,23) 2.3501 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0773 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4543 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) 118.4536 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2862 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.249 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2226 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 98.9719 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 93.7263 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.65 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.731 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4937 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6838 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.6644 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.279 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6694 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7301 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6653 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2794 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4905 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6872 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2523 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2218 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 98.9691 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5328 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.7177 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6552 calculate D2E/DX2 analytically ! ! A31 A(4,10,23) 123.5085 calculate D2E/DX2 analytically ! ! A32 A(5,11,23) 123.5189 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 106.8173 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 106.8862 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 88.4754 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.9929 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 127.1114 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 114.2775 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 106.8154 calculate D2E/DX2 analytically ! ! A40 A(6,16,20) 88.4735 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 106.8882 calculate D2E/DX2 analytically ! ! A42 A(15,16,20) 127.113 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 108.9922 calculate D2E/DX2 analytically ! ! A44 A(20,16,22) 114.278 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 109.7873 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 107.3905 calculate D2E/DX2 analytically ! ! A47 A(18,17,23) 109.887 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 110.0602 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 109.887 calculate D2E/DX2 analytically ! ! A51 A(15,18,17) 106.8824 calculate D2E/DX2 analytically ! ! A52 A(16,22,17) 106.8827 calculate D2E/DX2 analytically ! ! A53 A(10,23,11) 60.476 calculate D2E/DX2 analytically ! ! A54 A(10,23,17) 104.5043 calculate D2E/DX2 analytically ! ! A55 A(11,23,17) 104.4972 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1606 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1631 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4283 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6759 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.2459 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4817 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5859 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 100.8441 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.433 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.678 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 65.2523 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4779 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.5889 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -100.8368 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6228 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5756 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.9943 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5702 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6174 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.8127 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -70.0212 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 54.9316 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 169.3617 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -56.5241 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) -173.0795 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,19) 71.975 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.8995 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -51.6558 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,19) -166.6014 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -178.4074 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 65.0372 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,19) -49.9083 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0119 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.7443 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.7154 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7724 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0162 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5242 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6875 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5562 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0159 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,23) -101.4783 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,23) 24.0901 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,23) 142.8018 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.604 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5828 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 70.0321 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5549 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6319 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -54.9187 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 88.0153 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.7979 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -169.3485 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,23) -24.0691 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,23) 101.4964 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,23) -142.7815 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 56.5209 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,20) -71.9789 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,22) 173.0755 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -64.9037 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,20) 166.5965 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,22) 51.6509 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) 178.4041 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,20) 49.9043 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,22) -65.0414 calculate D2E/DX2 analytically ! ! D68 D(4,10,23,11) -26.0381 calculate D2E/DX2 analytically ! ! D69 D(4,10,23,17) 72.6267 calculate D2E/DX2 analytically ! ! D70 D(5,11,23,10) 26.0292 calculate D2E/DX2 analytically ! ! D71 D(5,11,23,17) -72.6476 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,6) 0.001 calculate D2E/DX2 analytically ! ! D73 D(3,15,16,20) 101.1738 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,22) -115.1476 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,6) 115.1485 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,20) -143.6786 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) 0.0 calculate D2E/DX2 analytically ! ! D78 D(19,15,16,6) -101.1753 calculate D2E/DX2 analytically ! ! D79 D(19,15,16,20) -0.0025 calculate D2E/DX2 analytically ! ! D80 D(19,15,16,22) 143.6761 calculate D2E/DX2 analytically ! ! D81 D(3,15,18,17) 109.4394 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,17) -5.6637 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,17) -154.4518 calculate D2E/DX2 analytically ! ! D84 D(6,16,22,17) -109.4378 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) 5.6638 calculate D2E/DX2 analytically ! ! D86 D(20,16,22,17) 154.4545 calculate D2E/DX2 analytically ! ! D87 D(21,17,18,15) 128.3879 calculate D2E/DX2 analytically ! ! D88 D(22,17,18,15) 9.0681 calculate D2E/DX2 analytically ! ! D89 D(23,17,18,15) -110.4278 calculate D2E/DX2 analytically ! ! D90 D(18,17,22,16) -9.0682 calculate D2E/DX2 analytically ! ! D91 D(21,17,22,16) -128.3881 calculate D2E/DX2 analytically ! ! D92 D(23,17,22,16) 110.4277 calculate D2E/DX2 analytically ! ! D93 D(18,17,23,10) 27.6368 calculate D2E/DX2 analytically ! ! D94 D(18,17,23,11) 90.3232 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,10) 148.657 calculate D2E/DX2 analytically ! ! D96 D(21,17,23,11) -148.6565 calculate D2E/DX2 analytically ! ! D97 D(22,17,23,10) -90.3228 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,11) -27.6363 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 -0.916011 1.586986 0.045632 2 6 0 -0.915844 0.179231 0.044978 3 6 0 -1.858090 -0.481882 0.818132 4 6 0 -2.304884 0.102904 2.142516 5 6 0 -2.305233 1.661081 2.143181 6 6 0 -1.858422 2.247174 0.819382 7 1 0 -0.350459 2.127918 -0.710634 8 1 0 -0.350184 -0.360863 -0.711807 9 1 0 -1.960225 -1.562023 0.723595 10 1 0 -3.287707 -0.301872 2.407921 11 1 0 -3.288304 2.065205 2.408651 12 1 0 -1.960814 3.327375 0.725804 13 1 0 -1.616053 2.023729 2.918467 14 1 0 -1.615324 -0.260090 2.917304 15 6 0 -3.774031 0.188175 -0.296259 16 6 0 -3.774292 1.577396 -0.295653 17 6 0 -5.465833 0.881872 1.037216 18 8 0 -4.857286 -0.265675 0.452571 19 1 0 -3.493994 -0.461406 -1.108745 20 1 0 -3.494468 2.227816 -1.107543 21 1 0 -6.542588 0.881762 0.822279 22 8 0 -4.857721 2.030170 0.453574 23 1 0 -5.298292 0.881428 2.123035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400934 1.386602 0.000000 4 C 2.920341 2.516928 1.515122 0.000000 5 C 2.516970 2.920400 2.558902 1.558177 0.000000 6 C 1.386606 2.400946 2.729057 2.558888 1.515120 7 H 1.088299 2.165176 3.379517 4.007608 3.490464 8 H 2.165176 1.088299 2.151543 3.490428 4.007670 9 H 3.386189 2.140846 1.089070 2.214522 3.538736 10 H 3.843584 3.382410 2.145609 1.095548 2.211002 11 H 3.382355 3.843490 3.326096 2.211011 1.095545 12 H 2.140841 3.386191 3.811760 3.538738 2.214524 13 H 2.988977 3.485599 3.278426 2.183153 1.098886 14 H 3.485287 2.988734 2.124770 1.098887 2.183148 15 C 3.200287 2.878499 2.315529 2.848383 3.205883 16 C 2.878599 3.200253 3.025388 3.205925 2.848341 17 C 4.709703 4.709633 3.863112 3.438034 3.437982 18 O 4.373969 3.987360 3.029118 3.083264 3.617116 19 H 3.489196 2.896265 2.527737 3.507581 4.061173 20 H 2.896363 3.489170 3.705188 4.061188 3.507517 21 H 5.723538 5.723460 4.878941 4.506415 4.506362 22 O 3.987469 4.373936 3.929516 3.617161 3.083212 23 H 4.900797 4.900741 3.923822 3.093052 3.093003 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379523 2.488780 0.000000 9 H 3.811761 4.273643 2.468886 0.000000 10 H 3.326251 4.925108 4.285466 2.487397 0.000000 11 H 2.145565 4.285418 4.924998 4.214261 2.367078 12 H 1.089071 2.468865 4.273634 4.889398 4.214451 13 H 2.124812 3.844861 4.524111 4.218238 2.909211 14 H 3.278222 4.523759 3.844629 2.574169 1.748737 15 C 3.025506 3.956660 3.492399 2.719042 2.790922 16 C 2.315699 3.492551 3.956582 3.766385 3.328322 17 C 3.863278 5.547492 5.547372 4.284889 2.832722 18 O 3.929650 5.233911 4.656050 3.185425 2.507644 19 H 3.705290 4.092054 3.170364 2.630831 3.526321 20 H 2.527858 3.170538 4.091991 4.479939 4.335961 21 H 4.879115 6.499630 6.499492 5.194215 3.809134 22 O 3.029307 4.656216 5.233836 4.623013 3.423863 23 H 3.923962 5.836478 5.836385 4.367102 2.350279 11 12 13 14 15 11 H 0.000000 12 H 2.487424 0.000000 13 H 1.748730 2.574126 0.000000 14 H 2.909396 4.218049 2.283819 0.000000 15 C 3.328019 3.766555 4.284926 3.897171 0.000000 16 C 2.790592 2.719283 3.897149 4.284925 1.389220 17 C 2.832445 4.285162 4.434383 4.434549 2.263087 18 O 3.423588 4.623225 4.672002 4.072500 1.392899 19 H 4.335683 4.480075 5.091266 4.447358 1.077270 20 H 3.525985 2.631024 4.447342 5.091193 2.212797 21 H 3.808868 5.194514 5.474380 5.474567 3.065468 22 O 2.507314 3.185737 4.072364 4.672086 2.264857 23 H 2.350098 4.367342 3.936553 3.936773 2.942270 16 17 18 19 20 16 C 0.000000 17 C 2.263096 0.000000 18 O 2.264868 1.424431 0.000000 19 H 2.212781 3.209002 2.081966 0.000000 20 H 1.077271 3.209024 3.241717 2.689223 0.000000 21 H 3.065476 1.097998 2.072086 3.850569 3.850598 22 O 1.392898 1.424439 2.295845 3.241689 2.081972 23 H 2.942279 1.098669 2.073833 3.937397 3.937408 21 22 23 21 H 0.000000 22 O 2.072091 0.000000 23 H 1.800066 2.073840 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 2.109693 0.703754 -0.726712 2 6 0 2.109589 -0.704000 -0.726619 3 6 0 1.193935 -1.364522 0.078337 4 6 0 0.792326 -0.778949 1.416773 5 6 0 0.792276 0.779228 1.416616 6 6 0 1.194128 1.364535 0.078140 7 1 0 2.649420 1.244177 -1.501976 8 1 0 2.649215 -1.244604 -1.501827 9 1 0 1.088467 -2.444693 -0.012111 10 1 0 -0.181022 -1.183394 1.715507 11 1 0 -0.181175 1.183684 1.714992 12 1 0 1.088818 2.444706 -0.012497 13 1 0 1.507366 1.142152 2.167937 14 1 0 1.507651 -1.141668 2.167971 15 6 0 -0.758509 -0.694680 -0.970924 16 6 0 -0.758503 0.694540 -0.971053 17 6 0 -2.404085 0.000051 0.418677 18 8 0 -1.815878 -1.147924 -0.185616 19 1 0 -0.506247 -1.344745 -1.792076 20 1 0 -0.506205 1.344477 -1.792296 21 1 0 -3.487498 0.000037 0.240308 22 8 0 -1.815873 1.147922 -0.185827 23 1 0 -2.199889 0.000147 1.498204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100624 1.0127477 0.9486874 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 650.5341426878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo b3lyp ts.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=0.38D-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. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.86D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.83D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 402 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 -0.44105 -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 0.11232 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 0.22888 0.23612 0.24272 0.24912 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 0.57935 Alpha virt. eigenvalues -- 0.60744 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 -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37046 1.39833 1.42705 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 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 -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 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 -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00623 4.10577 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 4.906205 0.509928 -0.043944 -0.031229 -0.023519 0.553431 2 C 0.509928 4.906259 0.553404 -0.023518 -0.031232 -0.043944 3 C -0.043944 0.553404 4.999285 0.374474 -0.033021 -0.022711 4 C -0.031229 -0.023518 0.374474 5.060580 0.333679 -0.033026 5 C -0.023519 -0.031232 -0.033021 0.333679 5.060596 0.374478 6 C 0.553431 -0.043944 -0.022711 -0.033026 0.374478 4.999253 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 0.361914 -0.051199 0.005215 0.000137 10 H 0.001073 0.003493 -0.033812 0.352750 -0.027677 0.001390 11 H 0.003492 0.001074 0.001388 -0.027675 0.352742 -0.033820 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H -0.005861 0.001687 0.002385 -0.034061 0.375818 -0.039431 14 H 0.001689 -0.005865 -0.039438 0.375820 -0.034060 0.002383 15 C -0.022831 -0.016902 0.109666 -0.004125 -0.014419 -0.006325 16 C -0.016887 -0.022838 -0.006324 -0.014423 -0.004116 0.109652 17 C -0.000126 -0.000126 0.000260 -0.000448 -0.000449 0.000260 18 O 0.000474 0.000580 -0.010799 -0.004494 0.000320 -0.000388 19 H 0.002106 -0.004215 -0.018630 0.000461 0.000286 0.001041 20 H -0.004214 0.002107 0.001041 0.000286 0.000460 -0.018623 21 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 22 O 0.000580 0.000474 -0.000389 0.000321 -0.004501 -0.010794 23 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000714 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001073 0.003492 -0.042415 2 C -0.051752 0.367131 -0.042416 0.003493 0.001074 0.007379 3 C 0.006077 -0.052128 0.361914 -0.033812 0.001388 0.000137 4 C -0.000156 0.005698 -0.051199 0.352750 -0.027675 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027677 0.352742 -0.051200 6 C -0.052126 0.006077 0.000137 0.001390 -0.033820 0.361913 7 H 0.624219 -0.007408 -0.000145 0.000017 -0.000199 -0.007995 8 H -0.007408 0.624219 -0.007994 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007994 0.613632 -0.000667 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000667 0.605942 -0.012412 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012412 0.605951 -0.000665 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000665 0.613633 13 H -0.000050 -0.000001 -0.000112 0.004404 -0.042570 -0.000657 14 H -0.000001 -0.000050 -0.000656 -0.042567 0.004406 -0.000112 15 C -0.000074 0.000631 -0.008904 -0.010502 0.000553 0.001099 16 C 0.000631 -0.000074 0.001100 0.000553 -0.010513 -0.008900 17 C 0.000000 0.000000 -0.000038 -0.000291 -0.000292 -0.000038 18 O 0.000001 -0.000014 0.000524 0.013074 0.000124 -0.000011 19 H 0.000020 0.000298 -0.000381 0.000522 -0.000050 -0.000034 20 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000379 21 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 22 O -0.000014 0.000001 -0.000011 0.000123 0.013085 0.000523 23 H 0.000000 0.000000 0.000009 -0.001802 -0.001805 0.000009 13 14 15 16 17 18 1 C -0.005861 0.001689 -0.022831 -0.016887 -0.000126 0.000474 2 C 0.001687 -0.005865 -0.016902 -0.022838 -0.000126 0.000580 3 C 0.002385 -0.039438 0.109666 -0.006324 0.000260 -0.010799 4 C -0.034061 0.375820 -0.004125 -0.014423 -0.000448 -0.004494 5 C 0.375818 -0.034060 -0.014419 -0.004116 -0.000449 0.000320 6 C -0.039431 0.002383 -0.006325 0.109652 0.000260 -0.000388 7 H -0.000050 -0.000001 -0.000074 0.000631 0.000000 0.000001 8 H -0.000001 -0.000050 0.000631 -0.000074 0.000000 -0.000014 9 H -0.000112 -0.000656 -0.008904 0.001100 -0.000038 0.000524 10 H 0.004404 -0.042567 -0.010502 0.000553 -0.000291 0.013074 11 H -0.042570 0.004406 0.000553 -0.010513 -0.000292 0.000124 12 H -0.000657 -0.000112 0.001099 -0.008900 -0.000038 -0.000011 13 H 0.602097 -0.012447 0.000341 0.002064 -0.000014 -0.000028 14 H -0.012447 0.602094 0.002065 0.000341 -0.000014 0.000029 15 C 0.000341 0.002065 4.923715 0.490221 -0.058176 0.230646 16 C 0.002064 0.000341 0.490221 4.923716 -0.058174 -0.039176 17 C -0.000014 -0.000014 -0.058176 -0.058174 4.669068 0.255655 18 O -0.000028 0.000029 0.230646 -0.039176 0.255655 8.190572 19 H 0.000003 -0.000059 0.381033 -0.042178 0.005649 -0.036733 20 H -0.000059 0.000003 -0.042178 0.381030 0.005649 0.002500 21 H -0.000002 -0.000002 0.003982 0.003982 0.366226 -0.035471 22 O 0.000029 -0.000028 -0.039177 0.230649 0.255652 -0.042486 23 H 0.000088 0.000088 0.004888 0.004888 0.360620 -0.050945 19 20 21 22 23 1 C 0.002106 -0.004214 0.000006 0.000580 -0.000062 2 C -0.004215 0.002107 0.000006 0.000474 -0.000062 3 C -0.018630 0.001041 -0.000074 -0.000389 0.000715 4 C 0.000461 0.000286 0.000066 0.000321 0.000521 5 C 0.000286 0.000460 0.000065 -0.004501 0.000523 6 C 0.001041 -0.018623 -0.000074 -0.010794 0.000714 7 H 0.000020 0.000298 0.000000 -0.000014 0.000000 8 H 0.000298 0.000020 0.000000 0.000001 0.000000 9 H -0.000381 -0.000034 0.000000 -0.000011 0.000009 10 H 0.000522 -0.000050 0.000259 0.000123 -0.001802 11 H -0.000050 0.000522 0.000259 0.013085 -0.001805 12 H -0.000034 -0.000379 0.000000 0.000523 0.000009 13 H 0.000003 -0.000059 -0.000002 0.000029 0.000088 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000088 15 C 0.381033 -0.042178 0.003982 -0.039177 0.004888 16 C -0.042178 0.381030 0.003982 0.230649 0.004888 17 C 0.005649 0.005649 0.366226 0.255652 0.360620 18 O -0.036733 0.002500 -0.035471 -0.042486 -0.050945 19 H 0.540700 -0.000192 0.000081 0.002500 -0.000394 20 H -0.000192 0.540692 0.000081 -0.036732 -0.000394 21 H 0.000081 0.000081 0.618296 -0.035470 -0.072752 22 O 0.002500 -0.036732 -0.035470 8.190561 -0.050944 23 H -0.000394 -0.000394 -0.072752 -0.050944 0.665541 Mulliken charges: 1 1 C -0.110655 2 C -0.110653 3 C -0.149477 4 C -0.285517 5 C -0.285532 6 C -0.149467 7 H 0.115828 8 H 0.115826 9 H 0.122808 10 H 0.146533 11 H 0.146544 12 H 0.122802 13 H 0.146375 14 H 0.146381 15 C 0.074773 16 C 0.074775 17 C 0.199146 18 O -0.473955 19 H 0.168164 20 H 0.168163 21 H 0.150535 22 O -0.473953 23 H 0.140555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026669 4 C 0.007396 5 C 0.007387 6 C -0.026664 15 C 0.242938 16 C 0.242938 17 C 0.490236 18 O -0.473955 22 O -0.473953 APT charges: 1 1 C -0.099152 2 C -0.099224 3 C 0.123533 4 C 0.068948 5 C 0.068938 6 C 0.123494 7 H 0.001912 8 H 0.001912 9 H -0.027087 10 H -0.021302 11 H -0.021292 12 H -0.027093 13 H -0.041896 14 H -0.041897 15 C 0.345731 16 C 0.345744 17 C 0.788427 18 O -0.678478 19 H 0.008166 20 H 0.008170 21 H -0.078343 22 O -0.678523 23 H -0.070690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097240 2 C -0.097312 3 C 0.096446 4 C 0.005750 5 C 0.005751 6 C 0.096401 15 C 0.353898 16 C 0.353913 17 C 0.639395 18 O -0.678478 22 O -0.678523 Electronic spatial extent (au): = 1462.8708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0618 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= -2.5924 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3315 YYY= -0.0011 ZZZ= -4.5899 XYY= 4.5858 XXY= 0.0011 XXZ= 2.3235 XZZ= -4.2928 YZZ= 0.0003 YYZ= -4.6297 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3383 YYYY= -454.0207 ZZZZ= -400.8100 XXXY= -0.0009 XXXZ= -25.2463 YYYX= 0.0018 YYYZ= 0.0010 ZZZX= 1.4223 ZZZY= -0.0017 XXYY= -270.3047 XXZZ= -230.4588 YYZZ= -137.0172 XXYZ= 0.0017 YYXZ= -2.4753 ZZXY= 0.0006 N-N= 6.505341426878D+02 E-N=-2.466036793557D+03 KE= 4.958567205707D+02 Exact polarizability: 121.187 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.003 180.117 -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 --- -528.8225 -6.6048 -0.0009 -0.0007 -0.0004 1.2197 Low frequencies --- 12.4807 98.5306 123.3349 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5971843 5.1133543 9.0053527 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 -- -528.8225 98.5259 123.3314 Red. masses -- 6.9481 4.2689 2.4725 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4123 0.0098 10.1065 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 -0.02 0.00 0.03 10 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 11 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 12 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 13 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 14 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 15 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 16 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 18 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 19 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 22 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 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 -- 135.1402 173.0598 200.0934 Red. masses -- 4.5147 4.0363 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4426 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 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 12 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 15 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 16 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 17 6 0.00 -0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 18 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 19 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 20 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 21 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 22 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 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 -- 244.2582 278.3716 369.6612 Red. masses -- 6.9578 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2552 0.6306 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 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 11 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 15 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 16 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 18 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 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 -- 507.8251 539.4787 592.9156 Red. masses -- 4.7175 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5669 0.8390 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 0.02 -0.10 0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 11 1 -0.02 -0.10 -0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 12 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 13 1 -0.10 -0.10 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 14 1 0.10 -0.10 -0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 15 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 16 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 8 -0.06 0.03 -0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 19 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 20 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.06 0.03 0.06 0.01 -0.01 0.01 0.05 0.03 0.06 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 707.3960 745.7543 Red. masses -- 5.4318 1.2350 5.6444 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5977 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 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 11 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 12 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 13 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 14 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 15 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 16 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 17 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 18 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 19 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 20 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 21 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 22 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 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 -- 782.8976 811.9929 834.9235 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7267 0.0033 19.2689 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 -0.06 -0.01 0.00 2 6 0.03 0.00 0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 3 6 0.02 -0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 4 6 0.03 -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 -0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 0.02 -0.05 11 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 0.01 0.05 12 1 -0.06 0.03 -0.08 0.47 0.14 0.25 0.17 0.05 0.10 13 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 0.07 0.02 -0.15 14 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 15 6 0.01 -0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 16 6 0.01 0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 18 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 19 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 -0.36 0.21 -0.42 20 1 -0.37 -0.21 -0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 22 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 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 -- 840.1797 855.6470 875.8241 Red. masses -- 2.2465 1.4309 3.2615 Frc consts -- 0.9343 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3572 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 -0.08 0.41 -0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 11 1 -0.08 -0.41 -0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 12 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 13 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 17 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 19 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 20 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 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 948.6749 961.8719 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6125 48.4242 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.05 -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 -0.20 9 1 0.05 0.11 0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 10 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 11 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 12 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 13 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 15 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 16 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 17 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 18 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 19 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 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 -- 962.4939 1007.0725 1012.0951 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9686 19.6728 7.3885 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 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 11 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 12 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 13 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 14 1 0.06 0.07 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 15 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 16 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 17 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 18 8 0.00 -0.02 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 19 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 20 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 21 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 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 -- 1022.2369 1053.6326 1071.1423 Red. masses -- 2.7683 1.9941 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1899 5.9463 96.9533 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 0.05 -0.32 -0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 11 1 0.05 0.32 -0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 12 1 0.15 -0.17 -0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 1 0.03 0.17 -0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 14 1 0.03 -0.17 -0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 15 6 0.01 0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 16 6 0.01 -0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 17 6 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.13 18 8 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 19 1 -0.01 0.13 -0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 20 1 -0.01 -0.13 -0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 21 1 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 22 8 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 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 -- 1095.3052 1111.4547 1158.1938 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9891 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 0.01 -0.05 0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 11 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 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 -0.05 0.01 0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 14 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 -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 6 0.13 0.00 -0.21 0.01 0.01 0.00 -0.02 0.01 0.01 17 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 18 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 19 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 22 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 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 -- 1184.5429 1184.7826 1206.1937 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0218 0.0018 208.2242 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 -0.06 0.28 0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 11 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 12 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 13 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 14 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 15 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 16 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 17 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 -0.06 18 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 0.08 19 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 0.31 -0.18 20 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 -0.18 21 1 0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 -0.09 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 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 -- 1208.1248 1236.3038 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0852 IR Inten -- 0.0165 22.2958 3.1958 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 -0.06 0.22 0.21 -0.07 0.40 0.14 11 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 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 0.10 0.41 -0.33 -0.04 -0.51 0.21 14 1 0.00 0.01 0.00 0.10 -0.41 -0.33 0.04 -0.51 -0.21 15 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 16 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 17 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 19 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 20 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 21 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 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 -- 1307.2824 1318.7106 1371.3556 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 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 0.04 0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 11 1 0.01 0.04 -0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 1 -0.01 -0.05 0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 14 1 0.01 -0.05 -0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 15 6 0.06 0.06 -0.05 0.02 0.03 0.01 0.00 0.00 0.00 16 6 -0.06 0.06 0.05 0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.38 -0.46 0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 20 1 0.38 -0.46 -0.23 -0.16 0.08 0.04 0.00 0.00 0.00 21 1 0.00 0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 -0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 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 -- 1403.4385 1453.8210 1464.5495 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0478 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 -0.01 0.24 0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 11 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 12 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 13 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 14 1 -0.07 0.16 0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 15 6 0.00 0.00 0.00 0.07 0.21 -0.01 0.04 0.03 -0.03 16 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 17 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.12 0.00 18 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.03 19 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 -0.10 -0.14 0.05 20 1 0.01 0.00 0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 21 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 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 -- 1482.8109 1521.1460 1540.2822 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0285 1.3329 6.2112 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 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 11 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 12 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 13 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 14 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 15 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 16 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 17 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 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 -- 1559.5845 1583.0482 1601.7095 Red. masses -- 2.9908 1.0960 3.6474 Frc consts -- 4.2861 1.6183 5.5132 IR Inten -- 8.0776 7.1244 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 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 11 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.07 0.09 14 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 15 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 20 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.01 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 -- 3017.4183 3020.9052 3036.3413 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5766 106.6455 72.4733 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 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 11 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 14 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 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 0.19 0.00 0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2111 3069.1171 3087.3853 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5199 7.6583 35.9196 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 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 11 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 14 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3153.4892 3159.2504 3171.8837 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9203 5.7971 49.5595 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 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 11 1 -0.02 0.01 0.01 0.03 -0.01 -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 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 -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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -- 3185.8078 3290.9041 3307.6428 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7687 0.0858 1.5881 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 -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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -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 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 20 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 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 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 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 -- 944.859841782.024431902.35607 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00002 Z 0.01599 -0.00002 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 509189.5 (Joules/Mol) 121.69921 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.45 194.44 248.99 287.89 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.08 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 1738.22 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 4404.39 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 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= 0.159505 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= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 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 23.559 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 0.429291D-73 -73.367248 -168.934331 Total V=0 0.689895D+16 15.838783 36.470146 Vib (Bot) 0.908950D-87 -87.041460 -200.420368 Vib (Bot) 1 0.208357D+01 0.318809 0.734084 Vib (Bot) 2 0.165568D+01 0.218977 0.504214 Vib (Bot) 3 0.150657D+01 0.177989 0.409834 Vib (Bot) 4 0.116332D+01 0.065698 0.151275 Vib (Bot) 5 0.996476D+00 -0.001533 -0.003530 Vib (Bot) 6 0.801191D+00 -0.096264 -0.221655 Vib (Bot) 7 0.691258D+00 -0.160360 -0.369242 Vib (Bot) 8 0.492616D+00 -0.307491 -0.708025 Vib (Bot) 9 0.321387D+00 -0.492972 -1.135110 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371709 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146073D+03 2.164571 4.984109 Vib (V=0) 1 0.264273D+01 0.422052 0.971811 Vib (V=0) 2 0.222953D+01 0.348214 0.801793 Vib (V=0) 3 0.208737D+01 0.319600 0.735905 Vib (V=0) 4 0.176622D+01 0.247044 0.568840 Vib (V=0) 5 0.161488D+01 0.208141 0.479263 Vib (V=0) 6 0.144441D+01 0.159690 0.367700 Vib (V=0) 7 0.135313D+01 0.131341 0.302423 Vib (V=0) 8 0.120191D+01 0.079870 0.183908 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 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 0.640668D+06 5.806633 13.370266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003126 0.000001580 0.000004391 2 6 0.000003041 0.000000262 -0.000000587 3 6 -0.000003598 0.000000200 0.000000355 4 6 0.000000385 -0.000000013 0.000003462 5 6 -0.000000022 0.000001117 -0.000000621 6 6 0.000002275 -0.000003972 -0.000001351 7 1 -0.000000862 -0.000000121 -0.000000774 8 1 -0.000000620 0.000000302 -0.000000379 9 1 0.000001119 -0.000000109 -0.000001387 10 1 0.000000207 -0.000001148 -0.000001929 11 1 -0.000000591 0.000000992 0.000001987 12 1 -0.000001047 -0.000000270 -0.000001741 13 1 0.000000922 0.000000550 0.000000019 14 1 -0.000001037 -0.000000329 0.000001163 15 6 0.000007249 -0.000002973 0.000000447 16 6 -0.000001249 0.000002171 -0.000001397 17 6 -0.000001880 0.000000975 -0.000000662 18 8 -0.000002448 -0.000001346 -0.000000857 19 1 0.000000598 -0.000000556 -0.000000519 20 1 0.000001204 -0.000000444 0.000000865 21 1 0.000000394 0.000000503 -0.000000205 22 8 -0.000001273 0.000002219 0.000001617 23 1 0.000000361 0.000000410 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007249 RMS 0.000001763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004132 RMS 0.000000754 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 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R16 D80 D76 D83 1 -0.56541 -0.56535 -0.16959 0.16958 0.14496 D86 D78 D73 R19 D11 1 -0.14494 -0.11839 0.11837 0.11436 -0.11054 Angle between quadratic step and forces= 74.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007364 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37572 0.00000 0.00000 0.00017 0.00017 4.37589 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37604 0.00000 0.00000 -0.00013 -0.00013 4.37590 R17 4.44138 0.00000 0.00000 -0.00023 -0.00023 4.44116 R18 4.44104 0.00000 0.00000 0.00012 0.00012 4.44116 R19 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R20 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R21 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 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 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R25 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R26 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 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 2.06741 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 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A8 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72738 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63579 A12 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A15 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A16 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A21 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A23 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A26 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A27 1.72734 0.00000 0.00000 0.00000 0.00000 1.72733 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63568 0.00000 0.00000 0.00010 0.00010 1.63578 A30 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A31 2.15563 0.00000 0.00000 0.00005 0.00005 2.15568 A32 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A33 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A34 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A35 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A36 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A37 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A38 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A41 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A42 2.21854 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 -0.00001 -0.00001 1.99452 A45 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A46 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.92091 0.00000 0.00000 0.00000 0.00000 1.92092 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A51 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A52 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A53 1.05551 0.00000 0.00000 0.00002 0.00002 1.05553 A54 1.82394 0.00000 0.00000 0.00004 0.00004 1.82398 A55 1.82382 0.00000 0.00000 0.00016 0.00016 1.82398 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D3 -2.90009 0.00000 0.00000 0.00007 0.00007 -2.90002 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.60089 0.00000 0.00000 0.00004 0.00004 0.60092 D6 -2.99631 0.00000 0.00000 0.00002 0.00002 -2.99630 D7 -1.13876 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D8 -2.78348 0.00000 0.00000 -0.00002 -0.00002 -2.78350 D9 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09753 D10 1.76006 0.00000 0.00000 -0.00013 -0.00013 1.75993 D11 -0.60097 0.00000 0.00000 0.00004 0.00004 -0.60093 D12 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D13 1.13887 0.00000 0.00000 -0.00003 -0.00003 1.13883 D14 2.78341 0.00000 0.00000 0.00008 0.00008 2.78350 D15 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09754 D16 -1.75993 0.00000 0.00000 0.00001 0.00001 -1.75993 D17 0.56938 0.00000 0.00000 -0.00016 -0.00016 0.56921 D18 2.75021 0.00000 0.00000 -0.00018 -0.00018 2.75004 D19 -1.53579 0.00000 0.00000 -0.00018 -0.00018 -1.53597 D20 -3.01192 0.00000 0.00000 -0.00008 -0.00008 -3.01200 D21 -0.83108 0.00000 0.00000 -0.00010 -0.00010 -0.83118 D22 1.16610 0.00000 0.00000 -0.00010 -0.00010 1.16600 D23 -1.22210 0.00000 0.00000 -0.00009 -0.00009 -1.22219 D24 0.95874 0.00000 0.00000 -0.00010 -0.00010 0.95864 D25 2.95592 0.00000 0.00000 -0.00010 -0.00010 2.95582 D26 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D27 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02080 D28 1.25620 0.00000 0.00000 0.00001 0.00001 1.25621 D29 1.13271 0.00000 0.00000 0.00003 0.00003 1.13274 D30 -0.90156 0.00000 0.00000 0.00002 0.00002 -0.90154 D31 -2.90774 0.00000 0.00000 0.00003 0.00003 -2.90771 D32 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D33 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D34 -0.87106 0.00000 0.00000 0.00004 0.00004 -0.87103 D35 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D36 2.15975 0.00000 0.00000 0.00024 0.00024 2.15999 D37 -2.08943 0.00000 0.00000 0.00024 0.00024 -2.08919 D38 -2.16024 0.00000 0.00000 0.00024 0.00024 -2.15999 D39 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D40 2.03373 0.00000 0.00000 0.00028 0.00028 2.03401 D41 2.08894 0.00000 0.00000 0.00024 0.00024 2.08918 D42 -2.03429 0.00000 0.00000 0.00027 0.00027 -2.03402 D43 -0.00028 0.00000 0.00000 0.00027 0.00027 0.00000 D44 -1.77113 0.00000 0.00000 -0.00011 -0.00011 -1.77124 D45 0.42045 0.00000 0.00000 -0.00013 -0.00013 0.42032 D46 2.49236 0.00000 0.00000 -0.00012 -0.00012 2.49224 D47 -0.56905 0.00000 0.00000 -0.00016 -0.00016 -0.56921 D48 3.01214 0.00000 0.00000 -0.00013 -0.00013 3.01200 D49 1.22229 0.00000 0.00000 -0.00010 -0.00010 1.22219 D50 -2.74985 0.00000 0.00000 -0.00018 -0.00018 -2.75003 D51 0.83133 0.00000 0.00000 -0.00016 -0.00016 0.83118 D52 -0.95851 0.00000 0.00000 -0.00013 -0.00013 -0.95864 D53 1.53616 0.00000 0.00000 -0.00018 -0.00018 1.53598 D54 -1.16584 0.00000 0.00000 -0.00016 -0.00016 -1.16600 D55 -2.95569 0.00000 0.00000 -0.00013 -0.00013 -2.95582 D56 -0.42008 0.00000 0.00000 -0.00023 -0.00023 -0.42031 D57 1.77145 0.00000 0.00000 -0.00020 -0.00020 1.77124 D58 -2.49201 0.00000 0.00000 -0.00022 -0.00022 -2.49223 D59 0.98648 0.00000 0.00000 0.00004 0.00004 0.98652 D60 -1.25627 0.00000 0.00000 0.00005 0.00005 -1.25622 D61 3.02074 0.00000 0.00000 0.00006 0.00006 3.02080 D62 -1.13278 0.00000 0.00000 0.00004 0.00004 -1.13274 D63 2.90766 0.00000 0.00000 0.00005 0.00005 2.90771 D64 0.90148 0.00000 0.00000 0.00006 0.00006 0.90154 D65 3.11374 0.00000 0.00000 0.00002 0.00002 3.11376 D66 0.87099 0.00000 0.00000 0.00003 0.00003 0.87102 D67 -1.13519 0.00000 0.00000 0.00004 0.00004 -1.13514 D68 -0.45445 0.00000 0.00000 0.00002 0.00002 -0.45443 D69 1.26758 0.00000 0.00000 0.00019 0.00019 1.26777 D70 0.45430 0.00000 0.00000 0.00013 0.00013 0.45443 D71 -1.26794 0.00000 0.00000 0.00017 0.00017 -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 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D76 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50765 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76578 D79 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D80 2.50762 0.00000 0.00000 0.00002 0.00002 2.50764 D81 1.91008 0.00000 0.00000 -0.00007 -0.00007 1.91001 D82 -0.09885 0.00000 0.00000 -0.00008 -0.00008 -0.09893 D83 -2.69569 0.00000 0.00000 -0.00010 -0.00010 -2.69580 D84 -1.91005 0.00000 0.00000 0.00004 0.00004 -1.91001 D85 0.09885 0.00000 0.00000 0.00007 0.00007 0.09892 D86 2.69574 0.00000 0.00000 0.00006 0.00006 2.69580 D87 2.24079 0.00000 0.00000 0.00012 0.00012 2.24092 D88 0.15827 0.00000 0.00000 0.00012 0.00012 0.15839 D89 -1.92733 0.00000 0.00000 0.00013 0.00013 -1.92720 D90 -0.15827 0.00000 0.00000 -0.00012 -0.00012 -0.15839 D91 -2.24079 0.00000 0.00000 -0.00012 -0.00012 -2.24092 D92 1.92733 0.00000 0.00000 -0.00013 -0.00013 1.92720 D93 0.48235 0.00000 0.00000 -0.00004 -0.00004 0.48232 D94 1.57644 0.00000 0.00000 0.00002 0.00002 1.57646 D95 2.59455 0.00000 0.00000 -0.00003 -0.00003 2.59452 D96 -2.59455 0.00000 0.00000 0.00002 0.00002 -2.59452 D97 -1.57643 0.00000 0.00000 -0.00003 -0.00003 -1.57646 D98 -0.48235 0.00000 0.00000 0.00003 0.00003 -0.48232 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.689925D-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) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3157 -DE/DX = 0.0 ! ! R17 R(10,23) 2.3503 -DE/DX = 0.0 ! ! R18 R(11,23) 2.3501 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0773 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4244 -DE/DX = 0.0 ! ! R25 R(17,21) 1.098 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4543 -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) 118.4536 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2862 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.249 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2226 -DE/DX = 0.0 ! ! A9 A(2,3,15) 98.9719 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.7263 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.65 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.731 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4937 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6838 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6644 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.279 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6694 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7301 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6653 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2794 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4905 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6872 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2523 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2218 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9691 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5328 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7177 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6552 -DE/DX = 0.0 ! ! A31 A(4,10,23) 123.5085 -DE/DX = 0.0 ! ! A32 A(5,11,23) 123.5189 -DE/DX = 0.0 ! ! A33 A(3,15,16) 106.8173 -DE/DX = 0.0 ! ! A34 A(3,15,18) 106.8862 -DE/DX = 0.0 ! ! A35 A(3,15,19) 88.4754 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.9929 -DE/DX = 0.0 ! ! A37 A(16,15,19) 127.1114 -DE/DX = 0.0 ! ! A38 A(18,15,19) 114.2775 -DE/DX = 0.0 ! ! A39 A(6,16,15) 106.8154 -DE/DX = 0.0 ! ! A40 A(6,16,20) 88.4735 -DE/DX = 0.0 ! ! A41 A(6,16,22) 106.8882 -DE/DX = 0.0 ! ! A42 A(15,16,20) 127.113 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9922 -DE/DX = 0.0 ! ! A44 A(20,16,22) 114.278 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.7873 -DE/DX = 0.0 ! ! A46 A(18,17,22) 107.3905 -DE/DX = 0.0 ! ! A47 A(18,17,23) 109.887 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(21,17,23) 110.0602 -DE/DX = 0.0 ! ! A50 A(22,17,23) 109.887 -DE/DX = 0.0 ! ! A51 A(15,18,17) 106.8824 -DE/DX = 0.0 ! ! A52 A(16,22,17) 106.8827 -DE/DX = 0.0 ! ! A53 A(10,23,11) 60.476 -DE/DX = 0.0 ! ! A54 A(10,23,17) 104.5043 -DE/DX = 0.0 ! ! A55 A(11,23,17) 104.4972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1606 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1631 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4283 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6759 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.2459 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4817 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5859 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 100.8441 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.433 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.678 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.2523 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4779 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5889 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -100.8368 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6228 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5756 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -87.9943 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5702 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6174 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8127 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -70.0212 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 54.9316 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.3617 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -56.5241 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -173.0795 -DE/DX = 0.0 ! ! D28 D(2,3,15,19) 71.975 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.8995 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -51.6558 -DE/DX = 0.0 ! ! D31 D(4,3,15,19) -166.6014 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.4074 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 65.0372 -DE/DX = 0.0 ! ! D34 D(9,3,15,19) -49.9083 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0119 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7443 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7154 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7724 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0162 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5242 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.6875 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5562 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0159 -DE/DX = 0.0 ! ! D44 D(3,4,10,23) -101.4783 -DE/DX = 0.0 ! ! D45 D(5,4,10,23) 24.0901 -DE/DX = 0.0 ! ! D46 D(14,4,10,23) 142.8018 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.604 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5828 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 70.0321 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5549 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6319 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) -54.9187 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.0153 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.7979 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.3485 -DE/DX = 0.0 ! ! D56 D(4,5,11,23) -24.0691 -DE/DX = 0.0 ! ! D57 D(6,5,11,23) 101.4964 -DE/DX = 0.0 ! ! D58 D(13,5,11,23) -142.7815 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 56.5209 -DE/DX = 0.0 ! ! D60 D(1,6,16,20) -71.9789 -DE/DX = 0.0 ! ! D61 D(1,6,16,22) 173.0755 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.9037 -DE/DX = 0.0 ! ! D63 D(5,6,16,20) 166.5965 -DE/DX = 0.0 ! ! D64 D(5,6,16,22) 51.6509 -DE/DX = 0.0 ! ! D65 D(12,6,16,15) 178.4041 -DE/DX = 0.0 ! ! D66 D(12,6,16,20) 49.9043 -DE/DX = 0.0 ! ! D67 D(12,6,16,22) -65.0414 -DE/DX = 0.0 ! ! D68 D(4,10,23,11) -26.0381 -DE/DX = 0.0 ! ! D69 D(4,10,23,17) 72.6267 -DE/DX = 0.0 ! ! D70 D(5,11,23,10) 26.0292 -DE/DX = 0.0 ! ! D71 D(5,11,23,17) -72.6476 -DE/DX = 0.0 ! ! D72 D(3,15,16,6) 0.001 -DE/DX = 0.0 ! ! D73 D(3,15,16,20) 101.1738 -DE/DX = 0.0 ! ! D74 D(3,15,16,22) -115.1476 -DE/DX = 0.0 ! ! D75 D(18,15,16,6) 115.1485 -DE/DX = 0.0 ! ! D76 D(18,15,16,20) -143.6786 -DE/DX = 0.0 ! ! D77 D(18,15,16,22) 0.0 -DE/DX = 0.0 ! ! D78 D(19,15,16,6) -101.1753 -DE/DX = 0.0 ! ! D79 D(19,15,16,20) -0.0025 -DE/DX = 0.0 ! ! D80 D(19,15,16,22) 143.6761 -DE/DX = 0.0 ! ! D81 D(3,15,18,17) 109.4394 -DE/DX = 0.0 ! ! D82 D(16,15,18,17) -5.6637 -DE/DX = 0.0 ! ! D83 D(19,15,18,17) -154.4518 -DE/DX = 0.0 ! ! D84 D(6,16,22,17) -109.4378 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) 5.6638 -DE/DX = 0.0 ! ! D86 D(20,16,22,17) 154.4545 -DE/DX = 0.0 ! ! D87 D(21,17,18,15) 128.3879 -DE/DX = 0.0 ! ! D88 D(22,17,18,15) 9.0681 -DE/DX = 0.0 ! ! D89 D(23,17,18,15) -110.4278 -DE/DX = 0.0 ! ! D90 D(18,17,22,16) -9.0682 -DE/DX = 0.0 ! ! D91 D(21,17,22,16) -128.3881 -DE/DX = 0.0 ! ! D92 D(23,17,22,16) 110.4277 -DE/DX = 0.0 ! ! D93 D(18,17,23,10) 27.6368 -DE/DX = 0.0 ! ! D94 D(18,17,23,11) 90.3232 -DE/DX = 0.0 ! ! D95 D(21,17,23,10) 148.657 -DE/DX = 0.0 ! ! D96 D(21,17,23,11) -148.6565 -DE/DX = 0.0 ! ! D97 D(22,17,23,10) -90.3228 -DE/DX = 0.0 ! ! 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PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 12 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 17:07:15 2017.