Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2 .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 -1.09513 1.35483 0.1 C -2.02383 0.70185 -0.70315 C -2.02296 -0.70446 -0.70193 C -1.09318 -1.35484 0.10221 H -2.61879 1.24595 -1.42977 H -0.93642 2.4287 0.00618 H -2.6173 -1.25059 -1.42752 H -0.93346 -2.42876 0.0105 C -0.70337 0.77187 1.43377 H 0.288 1.16243 1.73981 H -1.42185 1.14406 2.1938 C -0.70265 -0.76908 1.43518 H 0.28892 -1.15816 1.74241 H -1.42119 -1.14056 2.19549 C 0.62831 -0.70141 -0.99556 H 0.36864 -1.41823 -1.75123 C 0.62801 0.69948 -0.99699 H 0.36692 1.4149 -1.75342 O 1.69767 -1.16487 -0.19766 O 1.69688 1.1652 -0.19997 C 2.36125 0.00091 0.35905 H 2.21827 0.00197 1.44726 H 3.40321 0.00094 0.01215 Add virtual bond connecting atoms C15 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5074 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1452 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0853 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.1437 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,22) 2.2712 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,22) 2.2705 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0735 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4123 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6854 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1974 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 95.6035 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 114.8021 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 98.0509 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 97.2132 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9457 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 121.1535 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 120.1475 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.9415 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.1503 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 121.1539 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 120.6811 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.1832 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 95.6375 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 114.7988 calculate D2E/DX2 analytically ! ! A17 A(8,4,15) 98.0252 calculate D2E/DX2 analytically ! ! A18 A(12,4,15) 97.2573 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.9025 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 107.9333 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.8088 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.763 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.587 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5689 calculate D2E/DX2 analytically ! ! A25 A(9,10,22) 122.9877 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.8082 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.9017 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.933 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5869 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.5697 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7643 calculate D2E/DX2 analytically ! ! A32 A(12,13,22) 123.0031 calculate D2E/DX2 analytically ! ! A33 A(4,15,16) 87.862 calculate D2E/DX2 analytically ! ! A34 A(4,15,17) 107.7681 calculate D2E/DX2 analytically ! ! A35 A(4,15,19) 102.6322 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8354 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.2049 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2002 calculate D2E/DX2 analytically ! ! A39 A(1,17,15) 107.7664 calculate D2E/DX2 analytically ! ! A40 A(1,17,18) 87.7859 calculate D2E/DX2 analytically ! ! A41 A(1,17,20) 102.6262 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8576 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2091 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.2227 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4015 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6735 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7418 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2065 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7387 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2045 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(10,22,13) 61.4542 calculate D2E/DX2 analytically ! ! A54 A(10,22,21) 103.8229 calculate D2E/DX2 analytically ! ! A55 A(13,22,21) 103.8327 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 169.2657 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.8045 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -35.2691 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) 154.6607 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 66.4475 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) -103.6228 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 157.501 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -87.6114 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 33.5874 calculate D2E/DX2 analytically ! ! D10 D(6,1,9,10) -45.6645 calculate D2E/DX2 analytically ! ! D11 D(6,1,9,11) 69.223 calculate D2E/DX2 analytically ! ! D12 D(6,1,9,12) -169.5782 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) 56.6924 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 171.5799 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) -67.2213 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -58.2582 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 75.2797 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -173.4616 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,15) 179.6176 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,18) -46.8446 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,20) 64.4142 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,15) 63.1979 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,18) -163.2642 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,20) -52.0054 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0128 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -170.1802 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,4) 170.1612 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,7) -0.0061 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -169.2925 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) 35.302 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) -66.4843 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 0.7712 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) -154.6343 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,15) 103.5794 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) -33.64 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) -157.5524 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) 87.5591 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 169.582 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) 45.6696 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) -69.2189 calculate D2E/DX2 analytically ! ! D41 D(15,4,12,9) 67.2326 calculate D2E/DX2 analytically ! ! D42 D(15,4,12,13) -56.6798 calculate D2E/DX2 analytically ! ! D43 D(15,4,12,14) -171.5682 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) -75.2725 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,17) 58.2728 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) 173.4695 calculate D2E/DX2 analytically ! ! D47 D(8,4,15,16) 46.8498 calculate D2E/DX2 analytically ! ! D48 D(8,4,15,17) -179.6049 calculate D2E/DX2 analytically ! ! D49 D(8,4,15,19) -64.4082 calculate D2E/DX2 analytically ! ! D50 D(12,4,15,16) 163.2703 calculate D2E/DX2 analytically ! ! D51 D(12,4,15,17) -63.1844 calculate D2E/DX2 analytically ! ! D52 D(12,4,15,19) 52.0123 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,22) -98.6906 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,22) 145.0484 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,22) 26.5068 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 0.0303 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) 123.5641 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) -120.2342 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) -123.5052 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0286 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.2304 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) 120.2951 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.1711 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0306 calculate D2E/DX2 analytically ! ! D65 D(9,10,22,13) -29.1 calculate D2E/DX2 analytically ! ! D66 D(9,10,22,21) 69.3208 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,22) 98.6294 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,22) -26.5666 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,22) -145.1098 calculate D2E/DX2 analytically ! ! D70 D(12,13,22,10) 29.1276 calculate D2E/DX2 analytically ! ! D71 D(12,13,22,21) -69.2771 calculate D2E/DX2 analytically ! ! D72 D(4,15,17,1) -0.007 calculate D2E/DX2 analytically ! ! D73 D(4,15,17,18) -103.457 calculate D2E/DX2 analytically ! ! D74 D(4,15,17,20) 110.7686 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,1) 103.543 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0929 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -145.6815 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,1) -110.7861 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 145.7639 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0105 calculate D2E/DX2 analytically ! ! D81 D(4,15,19,21) -112.0711 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 155.2956 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 2.0836 calculate D2E/DX2 analytically ! ! D84 D(1,17,20,21) 112.0867 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -2.0668 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -155.3619 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -3.2862 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) 113.8272 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) -119.5062 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 3.2799 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) -113.8355 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) 119.5013 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,10) -89.6525 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,13) -26.1544 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,10) 26.1355 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,13) 89.6336 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,10) 148.239 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,13) -148.2629 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 -1.095131 1.354830 0.100000 2 6 0 -2.023832 0.701851 -0.703148 3 6 0 -2.022959 -0.704463 -0.701934 4 6 0 -1.093183 -1.354844 0.102205 5 1 0 -2.618792 1.245950 -1.429767 6 1 0 -0.936420 2.428696 0.006180 7 1 0 -2.617295 -1.250592 -1.427518 8 1 0 -0.933464 -2.428756 0.010496 9 6 0 -0.703369 0.771872 1.433771 10 1 0 0.288001 1.162431 1.739805 11 1 0 -1.421854 1.144057 2.193799 12 6 0 -0.702652 -0.769084 1.435176 13 1 0 0.288919 -1.158155 1.742414 14 1 0 -1.421190 -1.140564 2.195490 15 6 0 0.628307 -0.701414 -0.995555 16 1 0 0.368642 -1.418231 -1.751231 17 6 0 0.628009 0.699475 -0.996994 18 1 0 0.366916 1.414903 -1.753421 19 8 0 1.697672 -1.164874 -0.197663 20 8 0 1.696878 1.165195 -0.199974 21 6 0 2.361253 0.000910 0.359051 22 1 0 2.218269 0.001969 1.447264 23 1 0 3.403214 0.000936 0.012152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390652 0.000000 3 C 2.396800 1.406315 0.000000 4 C 2.709676 2.396809 1.390726 0.000000 5 H 2.161848 1.085355 2.165380 3.382093 0.000000 6 H 1.089578 2.160464 3.390970 3.788003 2.508228 7 H 3.382088 2.165397 1.085341 2.161906 2.496543 8 H 3.788096 3.391001 2.160496 1.089591 4.291637 9 C 1.507403 2.512956 2.912408 2.539280 3.477563 10 H 2.153841 3.394809 3.845506 3.305462 4.301466 11 H 2.129593 2.991693 3.487639 3.275255 3.817496 12 C 2.539241 2.912318 2.512892 1.507462 3.992475 13 H 3.305785 3.845675 3.394916 2.153875 4.929223 14 H 3.274811 3.487087 2.991216 2.129635 4.502465 15 C 2.898037 3.014713 2.667477 2.143729 3.811092 16 H 3.641367 3.364098 2.707442 2.361393 4.015714 17 C 2.145250 2.668073 3.014255 2.896717 3.320790 18 H 2.361432 2.706879 3.362862 3.639606 3.007948 19 O 3.773229 4.194016 3.782772 2.813340 5.095293 20 O 2.814473 3.783062 4.193420 3.771783 4.488198 21 C 3.721128 4.566022 4.565584 3.719834 5.436069 22 H 3.824130 4.807237 4.806882 3.823067 5.763849 23 H 4.698495 5.518674 5.518230 4.697216 6.316150 6 7 8 9 10 6 H 0.000000 7 H 4.291619 0.000000 8 H 4.857455 2.508235 0.000000 9 C 2.199408 3.992549 3.510367 0.000000 10 H 2.471455 4.929032 4.168826 1.108606 0.000000 11 H 2.582948 4.503039 4.215487 1.110128 1.769195 12 C 3.510338 3.477460 2.199431 1.540957 2.192018 13 H 4.169108 4.301522 2.471475 2.192008 2.320588 14 H 4.215175 3.816931 2.582927 2.180113 2.903923 15 C 3.639977 3.319958 2.536726 3.137763 3.327450 16 H 4.426119 3.008108 2.412535 4.011234 4.342079 17 C 2.538504 3.810526 3.638552 2.772441 2.796427 18 H 2.413018 4.014548 4.424489 3.423038 3.503227 19 O 4.460240 4.487631 2.926364 3.489636 3.340255 20 O 2.928001 5.094603 4.458641 2.930019 2.397433 21 C 4.110147 5.435442 4.108519 3.337861 2.748452 22 H 4.232941 5.763329 4.231566 3.021407 2.271164 23 H 4.972573 6.315497 4.970934 4.413544 3.746786 11 12 13 14 15 11 H 0.000000 12 C 2.180108 0.000000 13 H 2.903562 1.108596 0.000000 14 H 2.284622 1.110122 1.769198 0.000000 15 C 4.216741 2.772090 2.796475 3.817861 0.000000 16 H 5.033335 3.423777 3.504219 4.342488 1.073452 17 C 3.818475 3.137320 3.327180 4.216268 1.400890 18 H 4.342073 4.010103 4.341379 5.032060 2.263070 19 O 4.558694 2.929909 2.397609 3.931294 1.412433 20 O 3.931550 3.488968 3.339637 4.558193 2.293256 21 C 4.357176 3.337432 2.748034 4.356873 2.308965 22 H 3.887438 3.021001 2.270549 3.887272 2.998348 23 H 5.417342 4.413169 3.746483 5.417090 3.034613 16 17 18 19 20 16 H 0.000000 17 C 2.262924 0.000000 18 H 2.833135 1.073400 0.000000 19 O 2.060117 2.293231 3.293409 0.000000 20 O 3.293129 1.412309 2.060182 2.330070 0.000000 21 C 3.230751 2.308893 3.230990 1.452351 1.452399 22 H 3.958340 2.998306 3.958317 2.082865 2.082867 23 H 3.785787 3.034484 3.786246 2.076538 2.076555 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098190 1.861086 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 1.095131 -1.354830 0.100000 2 6 0 2.023832 -0.701851 -0.703148 3 6 0 2.022959 0.704463 -0.701934 4 6 0 1.093183 1.354844 0.102205 5 1 0 2.618792 -1.245950 -1.429767 6 1 0 0.936420 -2.428696 0.006180 7 1 0 2.617295 1.250592 -1.427518 8 1 0 0.933464 2.428756 0.010496 9 6 0 0.703369 -0.771872 1.433771 10 1 0 -0.288001 -1.162431 1.739805 11 1 0 1.421854 -1.144057 2.193799 12 6 0 0.702652 0.769084 1.435176 13 1 0 -0.288919 1.158155 1.742414 14 1 0 1.421190 1.140564 2.195490 15 6 0 -0.628307 0.701414 -0.995555 16 1 0 -0.368642 1.418231 -1.751231 17 6 0 -0.628009 -0.699475 -0.996994 18 1 0 -0.366916 -1.414903 -1.753421 19 8 0 -1.697672 1.164874 -0.197663 20 8 0 -1.696878 -1.165195 -0.199974 21 6 0 -2.361253 -0.000910 0.359051 22 1 0 -2.218269 -0.001969 1.447264 23 1 0 -3.403214 -0.000936 0.012152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999731 1.0978559 1.0232347 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 660.4954865959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481852754 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= 1.26D-01 1.83D-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= 1.41D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-07 6.75D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-10 2.45D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 5.87D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 391 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 -- -19.17046 -19.17042 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51146 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44294 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37219 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12099 0.12598 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22878 0.23538 0.24295 0.25297 Alpha virt. eigenvalues -- 0.30957 0.31385 0.32789 0.35848 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49325 0.51334 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56183 0.57468 Alpha virt. eigenvalues -- 0.60548 0.61900 0.63678 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72262 0.74505 0.77135 Alpha virt. eigenvalues -- 0.77855 0.80105 0.80765 0.81616 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85171 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94193 0.95261 1.00793 1.01484 1.02673 Alpha virt. eigenvalues -- 1.03804 1.09771 1.09869 1.12962 1.18744 Alpha virt. eigenvalues -- 1.18868 1.22327 1.23684 1.28178 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37963 1.42833 1.44442 1.45096 Alpha virt. eigenvalues -- 1.48265 1.50279 1.51873 1.53108 1.62211 Alpha virt. eigenvalues -- 1.64702 1.66562 1.71388 1.73661 1.77197 Alpha virt. eigenvalues -- 1.77557 1.79564 1.85596 1.86282 1.89941 Alpha virt. eigenvalues -- 1.91558 1.93142 1.96921 1.98775 1.99392 Alpha virt. eigenvalues -- 2.00537 2.02753 2.03242 2.05751 2.10424 Alpha virt. eigenvalues -- 2.12863 2.15874 2.16378 2.21804 2.24015 Alpha virt. eigenvalues -- 2.25827 2.27018 2.30436 2.31426 2.32074 Alpha virt. eigenvalues -- 2.38545 2.40986 2.41150 2.44511 2.45766 Alpha virt. eigenvalues -- 2.48409 2.52542 2.54759 2.59564 2.62921 Alpha virt. eigenvalues -- 2.67333 2.69126 2.69855 2.70411 2.73700 Alpha virt. eigenvalues -- 2.75653 2.83402 2.84921 2.85996 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14240 4.01455 4.14543 4.14963 Alpha virt. eigenvalues -- 4.25178 4.27631 4.37382 4.41239 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67793 4.94099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029698 0.511488 -0.044512 -0.023858 -0.053714 0.363145 2 C 0.511488 4.926419 0.551176 -0.044453 0.368699 -0.041436 3 C -0.044512 0.551176 4.926977 0.511244 -0.050684 0.007151 4 C -0.023858 -0.044453 0.511244 5.029803 0.006255 0.000205 5 H -0.053714 0.368699 -0.050684 0.006255 0.622252 -0.007465 6 H 0.363145 -0.041436 0.007151 0.000205 -0.007465 0.610285 7 H 0.006254 -0.050666 0.368710 -0.053715 -0.007451 -0.000137 8 H 0.000207 0.007152 -0.041423 0.363139 -0.000136 -0.000004 9 C 0.375330 -0.021572 -0.030718 -0.035357 0.005456 -0.050006 10 H -0.034009 0.003915 0.000944 0.001749 -0.000192 -0.000702 11 H -0.038361 -0.006104 0.002110 0.002053 -0.000043 -0.000811 12 C -0.035372 -0.030721 -0.021541 0.375260 -0.000188 0.005444 13 H 0.001756 0.000942 0.003920 -0.034017 0.000016 -0.000175 14 H 0.002045 0.002115 -0.006111 -0.038332 0.000006 -0.000125 15 C -0.011944 -0.032960 -0.034562 0.159232 -0.000001 0.001864 16 H 0.001796 0.002513 -0.006350 -0.031365 0.000003 -0.000048 17 C 0.159020 -0.034364 -0.033054 -0.011961 0.001182 -0.014246 18 H -0.031296 -0.006346 0.002528 0.001795 0.000552 -0.001363 19 O -0.000629 0.000992 0.001077 -0.021094 0.000002 -0.000023 20 O -0.021061 0.001068 0.000995 -0.000634 -0.000032 0.001397 21 C 0.000315 -0.000148 -0.000148 0.000315 0.000000 -0.000093 22 H 0.000907 -0.000069 -0.000070 0.000910 0.000000 0.000011 23 H -0.000132 0.000013 0.000013 -0.000132 0.000000 0.000001 7 8 9 10 11 12 1 C 0.006254 0.000207 0.375330 -0.034009 -0.038361 -0.035372 2 C -0.050666 0.007152 -0.021572 0.003915 -0.006104 -0.030721 3 C 0.368710 -0.041423 -0.030718 0.000944 0.002110 -0.021541 4 C -0.053715 0.363139 -0.035357 0.001749 0.002053 0.375260 5 H -0.007451 -0.000136 0.005456 -0.000192 -0.000043 -0.000188 6 H -0.000137 -0.000004 -0.050006 -0.000702 -0.000811 0.005444 7 H 0.622238 -0.007466 -0.000187 0.000016 0.000006 0.005456 8 H -0.007466 0.610284 0.005444 -0.000175 -0.000125 -0.049999 9 C -0.000187 0.005444 5.061444 0.352018 0.372527 0.339189 10 H 0.000016 -0.000175 0.352018 0.608735 -0.040786 -0.030481 11 H 0.000006 -0.000125 0.372527 -0.040786 0.604351 -0.032926 12 C 0.005456 -0.049999 0.339189 -0.030481 -0.032926 5.061563 13 H -0.000192 -0.000701 -0.030494 -0.014029 0.004662 0.352025 14 H -0.000043 -0.000813 -0.032909 0.004663 -0.013176 0.372510 15 C 0.001181 -0.014297 -0.018608 0.001400 0.000377 -0.009687 16 H 0.000555 -0.001377 0.000291 -0.000069 0.000006 0.001373 17 C -0.000002 0.001874 -0.009622 -0.012476 0.002673 -0.018661 18 H 0.000003 -0.000049 0.001362 0.000687 -0.000098 0.000293 19 O -0.000032 0.001401 0.001082 -0.000045 -0.000035 -0.007170 20 O 0.000002 -0.000023 -0.007178 0.016373 0.000097 0.001092 21 C 0.000000 -0.000094 -0.000424 -0.000779 -0.000022 -0.000417 22 H 0.000000 0.000011 0.000558 -0.001636 0.000046 0.000553 23 H 0.000000 0.000001 0.000098 0.000316 -0.000002 0.000098 13 14 15 16 17 18 1 C 0.001756 0.002045 -0.011944 0.001796 0.159020 -0.031296 2 C 0.000942 0.002115 -0.032960 0.002513 -0.034364 -0.006346 3 C 0.003920 -0.006111 -0.034562 -0.006350 -0.033054 0.002528 4 C -0.034017 -0.038332 0.159232 -0.031365 -0.011961 0.001795 5 H 0.000016 0.000006 -0.000001 0.000003 0.001182 0.000552 6 H -0.000175 -0.000125 0.001864 -0.000048 -0.014246 -0.001363 7 H -0.000192 -0.000043 0.001181 0.000555 -0.000002 0.000003 8 H -0.000701 -0.000813 -0.014297 -0.001377 0.001874 -0.000049 9 C -0.030494 -0.032909 -0.018608 0.000291 -0.009622 0.001362 10 H -0.014029 0.004663 0.001400 -0.000069 -0.012476 0.000687 11 H 0.004662 -0.013176 0.000377 0.000006 0.002673 -0.000098 12 C 0.352025 0.372510 -0.009687 0.001373 -0.018661 0.000293 13 H 0.608721 -0.040766 -0.012446 0.000687 0.001400 -0.000069 14 H -0.040766 0.604294 0.002676 -0.000098 0.000377 0.000006 15 C -0.012446 0.002676 4.956585 0.382457 0.452968 -0.039911 16 H 0.000687 -0.000098 0.382457 0.551309 -0.039907 -0.001042 17 C 0.001400 0.000377 0.452968 -0.039907 4.956467 0.382438 18 H -0.000069 0.000006 -0.039911 -0.001042 0.382438 0.551180 19 O 0.016355 0.000097 0.209111 -0.037959 -0.032231 0.002415 20 O -0.000047 -0.000035 -0.032254 0.002414 0.209197 -0.037938 21 C -0.000781 -0.000022 -0.052130 0.005570 -0.052119 0.005572 22 H -0.001634 0.000047 0.005196 -0.000368 0.005200 -0.000368 23 H 0.000316 -0.000002 0.003055 0.000111 0.003052 0.000110 19 20 21 22 23 1 C -0.000629 -0.021061 0.000315 0.000907 -0.000132 2 C 0.000992 0.001068 -0.000148 -0.000069 0.000013 3 C 0.001077 0.000995 -0.000148 -0.000070 0.000013 4 C -0.021094 -0.000634 0.000315 0.000910 -0.000132 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000023 0.001397 -0.000093 0.000011 0.000001 7 H -0.000032 0.000002 0.000000 0.000000 0.000000 8 H 0.001401 -0.000023 -0.000094 0.000011 0.000001 9 C 0.001082 -0.007178 -0.000424 0.000558 0.000098 10 H -0.000045 0.016373 -0.000779 -0.001636 0.000316 11 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 12 C -0.007170 0.001092 -0.000417 0.000553 0.000098 13 H 0.016355 -0.000047 -0.000781 -0.001634 0.000316 14 H 0.000097 -0.000035 -0.000022 0.000047 -0.000002 15 C 0.209111 -0.032254 -0.052130 0.005196 0.003055 16 H -0.037959 0.002414 0.005570 -0.000368 0.000111 17 C -0.032231 0.209197 -0.052119 0.005200 0.003052 18 H 0.002415 -0.037938 0.005572 -0.000368 0.000110 19 O 8.238581 -0.040233 0.246448 -0.047746 -0.037522 20 O -0.040233 8.238402 0.246415 -0.047735 -0.037520 21 C 0.246448 0.246415 4.680564 0.357225 0.364834 22 H -0.047746 -0.047735 0.357225 0.641512 -0.062045 23 H -0.037522 -0.037520 0.364834 -0.062045 0.610349 Mulliken charges: 1 1 C -0.157075 2 C -0.107654 3 C -0.107672 4 C -0.157043 5 H 0.115482 6 H 0.127131 7 H 0.115468 8 H 0.127171 9 C -0.277724 10 H 0.144564 11 H 0.143579 12 C -0.277693 13 H 0.144549 14 H 0.143595 15 C 0.082700 16 H 0.169498 17 C 0.082793 18 H 0.169535 19 O -0.492842 20 O -0.492762 21 C 0.199917 22 H 0.149495 23 H 0.154988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029944 2 C 0.007829 3 C 0.007797 4 C -0.029873 9 C 0.010418 12 C 0.010451 15 C 0.252198 17 C 0.252328 19 O -0.492842 20 O -0.492762 21 C 0.504401 APT charges: 1 1 C -0.592933 2 C -0.484187 3 C -0.484486 4 C -0.593034 5 H 0.584587 6 H 0.460331 7 H 0.584527 8 H 0.460231 9 C -0.861247 10 H 0.334875 11 H 0.546162 12 C -0.861134 13 H 0.334913 14 H 0.546150 15 C -0.365227 16 H 0.518068 17 C -0.365173 18 H 0.517865 19 O -0.345547 20 O -0.345417 21 C -0.539874 22 H 0.319928 23 H 0.630621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132602 2 C 0.100400 3 C 0.100041 4 C -0.132803 9 C 0.019790 12 C 0.019930 15 C 0.152840 17 C 0.152692 19 O -0.345547 20 O -0.345417 21 C 0.410675 Electronic spatial extent (au): = 1390.8125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= -0.0001 Z= -0.2096 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8590 YY= -66.1583 ZZ= -61.7285 XY= 0.0019 XZ= -2.6018 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5764 ZZ= 2.8535 XY= 0.0019 XZ= -2.6018 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8809 YYY= 0.0163 ZZZ= -2.9506 XYY= 5.2710 XXY= -0.0195 XXZ= 1.4960 XZZ= -3.9409 YZZ= -0.0053 YYZ= -5.0892 XYZ= 0.0132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5369 YYYY= -454.7228 ZZZZ= -407.1652 XXXY= 0.0388 XXXZ= -19.5296 YYYX= -0.0097 YYYZ= -0.0097 ZZZX= 0.3725 ZZZY= 0.0261 XXYY= -253.5373 XXZZ= -216.4267 YYZZ= -137.9547 XXYZ= -0.0230 YYXZ= -3.5034 ZZXY= -0.0086 N-N= 6.604954865959D+02 E-N=-2.486044740340D+03 KE= 4.958093488625D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.518 0.012 175.150 -1.191 0.015 128.430 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 0.019785375 -0.001112356 -0.007027338 2 6 -0.018733695 -0.018687668 0.000461167 3 6 -0.018784239 0.018643537 0.000436038 4 6 0.019782429 0.001099794 -0.007056069 5 1 0.000354213 0.000820869 -0.002238791 6 1 -0.004453359 0.000253402 0.000191017 7 1 0.000352407 -0.000824645 -0.002244509 8 1 -0.004467771 -0.000252956 0.000204034 9 6 0.000893989 0.008995375 0.012534879 10 1 -0.008490690 -0.000243360 -0.003085702 11 1 0.004642901 -0.001717076 -0.004540823 12 6 0.000905306 -0.008972404 0.012541685 13 1 -0.008489535 0.000230101 -0.003084491 14 1 0.004640927 0.001711372 -0.004552778 15 6 0.001331831 -0.021174257 0.022399549 16 1 0.003590185 0.005358440 -0.009553854 17 6 0.001348097 0.021244025 0.022339009 18 1 0.003620381 -0.005366040 -0.009568283 19 8 0.007533710 0.017454983 -0.001550414 20 8 0.007552325 -0.017446295 -0.001515990 21 6 -0.021041410 -0.000026978 -0.021557076 22 1 0.007453535 0.000002048 -0.001846847 23 1 0.000673087 0.000010088 0.008315585 ------------------------------------------------------------------- Cartesian Forces: Max 0.022399549 RMS 0.010073708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015301488 RMS 0.003644382 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08245 0.08439 0.08848 0.09480 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16231 Eigenvalues --- 0.16925 0.18886 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27578 0.28273 0.29849 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35162 Eigenvalues --- 0.35182 0.36042 0.36145 0.38802 0.38927 Eigenvalues --- 0.40713 0.40992 0.43342 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D77 D82 1 0.55227 0.55180 0.18647 -0.18645 0.13887 D86 R20 D75 D73 D33 1 -0.13880 -0.13843 -0.11770 0.11767 -0.11476 RFO step: Lambda0=4.426511151D-03 Lambda=-1.42278726D-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)= 0.03192174 RMS(Int)= 0.00050416 Iteration 2 RMS(Cart)= 0.00052598 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 2.62795 0.01530 0.00000 -0.00360 -0.00384 2.62411 R2 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R3 2.84858 0.00304 0.00000 0.00836 0.00848 2.85706 R4 4.05393 0.00081 0.00000 0.17493 0.17510 4.22903 R5 2.65755 -0.01365 0.00000 -0.00165 -0.00217 2.65538 R6 2.05102 0.00172 0.00000 0.00358 0.00358 2.05461 R7 2.62809 0.01530 0.00000 -0.00364 -0.00388 2.62421 R8 2.05100 0.00172 0.00000 0.00360 0.00360 2.05459 R9 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R10 2.84869 0.00304 0.00000 0.00833 0.00845 2.85714 R11 4.05106 0.00080 0.00000 0.17525 0.17542 4.22648 R12 2.09496 -0.00749 0.00000 -0.01619 -0.01604 2.07893 R13 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R14 2.91199 0.00338 0.00000 0.02077 0.02069 2.93268 R15 4.29188 0.00202 0.00000 0.05762 0.05768 4.34956 R16 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R17 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R18 4.29072 0.00203 0.00000 0.05776 0.05782 4.34854 R19 2.02853 0.00228 0.00000 0.00376 0.00376 2.03229 R20 2.64730 0.00404 0.00000 -0.01761 -0.01706 2.63023 R21 2.66911 -0.00857 0.00000 -0.02612 -0.02632 2.64279 R22 2.02843 0.00229 0.00000 0.00380 0.00380 2.03223 R23 2.66888 -0.00857 0.00000 -0.02607 -0.02627 2.64261 R24 2.74455 -0.01322 0.00000 -0.03747 -0.03752 2.70703 R25 2.74464 -0.01322 0.00000 -0.03749 -0.03754 2.70710 R26 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 2.10636 -0.00134 0.00000 -0.01237 -0.01278 2.09357 A2 2.09784 -0.00052 0.00000 0.00058 0.00108 2.09892 A3 1.66860 0.00669 0.00000 0.03138 0.03115 1.69975 A4 2.00367 0.00024 0.00000 0.01007 0.01002 2.01369 A5 1.71131 0.00003 0.00000 0.00493 0.00544 1.71675 A6 1.69669 -0.00308 0.00000 -0.03389 -0.03396 1.66273 A7 2.05854 -0.00021 0.00000 0.00589 0.00566 2.06420 A8 2.11453 -0.00010 0.00000 -0.00849 -0.00858 2.10595 A9 2.09697 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A10 2.05847 -0.00023 0.00000 0.00586 0.00563 2.06409 A11 2.09702 -0.00005 0.00000 -0.00222 -0.00237 2.09464 A12 2.11454 -0.00008 0.00000 -0.00846 -0.00854 2.10599 A13 2.10628 -0.00135 0.00000 -0.01235 -0.01277 2.09351 A14 2.09759 -0.00051 0.00000 0.00062 0.00112 2.09872 A15 1.66919 0.00669 0.00000 0.03131 0.03108 1.70027 A16 2.00362 0.00024 0.00000 0.01006 0.01001 2.01363 A17 1.71086 0.00005 0.00000 0.00500 0.00550 1.71637 A18 1.69746 -0.00310 0.00000 -0.03403 -0.03409 1.66337 A19 1.91816 -0.00015 0.00000 0.00338 0.00376 1.92192 A20 1.88379 0.00038 0.00000 -0.00508 -0.00512 1.87868 A21 1.96889 -0.00116 0.00000 -0.00096 -0.00132 1.96756 A22 1.84591 -0.00035 0.00000 -0.00169 -0.00182 1.84409 A23 1.93011 0.00094 0.00000 0.00727 0.00709 1.93719 A24 1.91234 0.00039 0.00000 -0.00333 -0.00304 1.90929 A25 2.14654 -0.00067 0.00000 0.00469 0.00483 2.15137 A26 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A27 1.91815 -0.00015 0.00000 0.00342 0.00381 1.92195 A28 1.88379 0.00037 0.00000 -0.00513 -0.00516 1.87862 A29 1.93010 0.00092 0.00000 0.00724 0.00705 1.93716 A30 1.91235 0.00040 0.00000 -0.00332 -0.00304 1.90931 A31 1.84594 -0.00035 0.00000 -0.00168 -0.00181 1.84413 A32 2.14681 -0.00066 0.00000 0.00467 0.00481 2.15162 A33 1.53348 0.00302 0.00000 0.00487 0.00421 1.53769 A34 1.88091 -0.00061 0.00000 -0.00861 -0.00855 1.87235 A35 1.79127 0.00538 0.00000 0.01993 0.01977 1.81104 A36 2.30096 -0.00510 0.00000 -0.03757 -0.03736 2.26360 A37 1.94089 0.00390 0.00000 0.03386 0.03376 1.97466 A38 1.90590 -0.00243 0.00000 -0.00154 -0.00170 1.90421 A39 1.88088 -0.00065 0.00000 -0.00875 -0.00870 1.87218 A40 1.53215 0.00305 0.00000 0.00517 0.00451 1.53666 A41 1.79117 0.00538 0.00000 0.01996 0.01981 1.81097 A42 2.30135 -0.00510 0.00000 -0.03762 -0.03741 2.26394 A43 1.90606 -0.00241 0.00000 -0.00154 -0.00170 1.90436 A44 1.94120 0.00390 0.00000 0.03382 0.03372 1.97492 A45 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A46 1.87451 0.00011 0.00000 -0.00453 -0.00453 1.86998 A47 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A48 1.89790 -0.00031 0.00000 0.00780 0.00756 1.90546 A49 1.88856 0.00115 0.00000 0.01769 0.01733 1.90589 A50 1.89785 -0.00030 0.00000 0.00784 0.00760 1.90545 A51 1.88853 0.00114 0.00000 0.01767 0.01731 1.90584 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96629 A53 1.07258 -0.00008 0.00000 -0.00573 -0.00591 1.06667 A54 1.81205 -0.00010 0.00000 -0.00099 -0.00101 1.81104 A55 1.81222 -0.00010 0.00000 -0.00097 -0.00099 1.81123 D1 2.95424 0.00061 0.00000 0.01161 0.01131 2.96556 D2 -0.01404 0.00297 0.00000 0.04315 0.04302 0.02898 D3 -0.61556 -0.00370 0.00000 0.00937 0.00919 -0.60637 D4 2.69934 -0.00134 0.00000 0.04092 0.04090 2.74024 D5 1.15973 -0.00333 0.00000 -0.01113 -0.01144 1.14829 D6 -1.80856 -0.00097 0.00000 0.02041 0.02027 -1.78829 D7 2.74891 0.00350 0.00000 0.00018 0.00019 2.74911 D8 -1.52911 0.00321 0.00000 -0.00284 -0.00281 -1.53192 D9 0.58621 0.00323 0.00000 -0.01112 -0.01094 0.57527 D10 -0.79700 -0.00093 0.00000 -0.00704 -0.00707 -0.80406 D11 1.20817 -0.00122 0.00000 -0.01007 -0.01007 1.19810 D12 -2.95970 -0.00120 0.00000 -0.01835 -0.01820 -2.97789 D13 0.98947 -0.00239 0.00000 -0.01614 -0.01588 0.97359 D14 2.99463 -0.00268 0.00000 -0.01917 -0.01889 2.97575 D15 -1.17323 -0.00265 0.00000 -0.02744 -0.02702 -1.20025 D16 -1.01680 0.00249 0.00000 0.01744 0.01719 -0.99961 D17 1.31388 -0.00195 0.00000 -0.02329 -0.02335 1.29053 D18 -3.02748 0.00299 0.00000 0.01348 0.01354 -3.01394 D19 3.13492 0.00234 0.00000 0.02200 0.02169 -3.12658 D20 -0.81759 -0.00210 0.00000 -0.01873 -0.01885 -0.83644 D21 1.12424 0.00283 0.00000 0.01804 0.01804 1.14228 D22 1.10301 0.00276 0.00000 0.01805 0.01765 1.12066 D23 -2.84950 -0.00168 0.00000 -0.02268 -0.02289 -2.87238 D24 -0.90767 0.00326 0.00000 0.01409 0.01400 -0.89366 D25 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00022 D26 -2.97020 0.00234 0.00000 0.03195 0.03222 -2.93799 D27 2.96987 -0.00234 0.00000 -0.03187 -0.03214 2.93774 D28 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00003 D29 -2.95471 -0.00061 0.00000 -0.01147 -0.01118 -2.96589 D30 0.61614 0.00370 0.00000 -0.00940 -0.00922 0.60692 D31 -1.16037 0.00335 0.00000 0.01130 0.01160 -1.14877 D32 0.01346 -0.00297 0.00000 -0.04309 -0.04296 -0.02950 D33 -2.69888 0.00134 0.00000 -0.04101 -0.04100 -2.73987 D34 1.80780 0.00099 0.00000 -0.02032 -0.02018 1.78763 D35 -0.58713 -0.00323 0.00000 0.01119 0.01100 -0.57612 D36 -2.74981 -0.00349 0.00000 -0.00012 -0.00013 -2.74994 D37 1.52819 -0.00320 0.00000 0.00290 0.00286 1.53106 D38 2.95976 0.00120 0.00000 0.01827 0.01812 2.97789 D39 0.79708 0.00093 0.00000 0.00696 0.00699 0.80407 D40 -1.20810 0.00122 0.00000 0.00998 0.00998 -1.19812 D41 1.17343 0.00264 0.00000 0.02736 0.02693 1.20036 D42 -0.98925 0.00238 0.00000 0.01605 0.01579 -0.97345 D43 -2.99443 0.00267 0.00000 0.01907 0.01879 -2.97564 D44 -1.31375 0.00196 0.00000 0.02334 0.02340 -1.29035 D45 1.01705 -0.00249 0.00000 -0.01743 -0.01718 0.99987 D46 3.02761 -0.00298 0.00000 -0.01344 -0.01349 3.01412 D47 0.81768 0.00211 0.00000 0.01879 0.01891 0.83660 D48 -3.13470 -0.00233 0.00000 -0.02198 -0.02167 3.12681 D49 -1.12414 -0.00283 0.00000 -0.01799 -0.01798 -1.14212 D50 2.84960 0.00168 0.00000 0.02273 0.02293 2.87254 D51 -1.10278 -0.00276 0.00000 -0.01805 -0.01766 -1.12043 D52 0.90779 -0.00326 0.00000 -0.01405 -0.01396 0.89382 D53 -1.72248 0.00041 0.00000 -0.02531 -0.02533 -1.74781 D54 2.53157 0.00023 0.00000 -0.02011 -0.02020 2.51137 D55 0.46263 -0.00052 0.00000 -0.01898 -0.01924 0.44340 D56 0.00053 -0.00001 0.00000 -0.00005 -0.00005 0.00047 D57 2.15660 -0.00034 0.00000 0.00918 0.00933 2.16593 D58 -2.09848 0.00001 0.00000 0.00937 0.00942 -2.08907 D59 -2.15557 0.00034 0.00000 -0.00925 -0.00940 -2.16497 D60 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D61 2.02860 0.00035 0.00000 0.00018 0.00008 2.02868 D62 2.09955 -0.00001 0.00000 -0.00943 -0.00948 2.09006 D63 -2.02757 -0.00034 0.00000 -0.00020 -0.00010 -2.02766 D64 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D65 -0.50789 0.00079 0.00000 0.02366 0.02379 -0.48410 D66 1.20988 0.00071 0.00000 0.02208 0.02218 1.23206 D67 1.72141 -0.00040 0.00000 0.02540 0.02542 1.74683 D68 -0.46367 0.00052 0.00000 0.01904 0.01929 -0.44438 D69 -2.53264 -0.00023 0.00000 0.02016 0.02026 -2.51239 D70 0.50837 -0.00079 0.00000 -0.02367 -0.02381 0.48457 D71 -1.20911 -0.00071 0.00000 -0.02207 -0.02217 -1.23128 D72 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D73 -1.80567 -0.00098 0.00000 0.02173 0.02142 -1.78425 D74 1.93328 0.00478 0.00000 0.01813 0.01788 1.95116 D75 1.80717 0.00098 0.00000 -0.02200 -0.02169 1.78548 D76 0.00162 0.00000 0.00000 -0.00029 -0.00029 0.00133 D77 -2.54262 0.00576 0.00000 -0.00389 -0.00383 -2.54645 D78 -1.93358 -0.00479 0.00000 -0.01812 -0.01787 -1.95145 D79 2.54406 -0.00578 0.00000 0.00358 0.00352 2.54758 D80 -0.00018 -0.00001 0.00000 -0.00001 -0.00001 -0.00020 D81 -1.95601 -0.00010 0.00000 0.01342 0.01339 -1.94262 D82 2.71042 -0.00651 0.00000 -0.00808 -0.00833 2.70209 D83 0.03636 0.00083 0.00000 0.01266 0.01258 0.04894 D84 1.95628 0.00007 0.00000 -0.01355 -0.01352 1.94276 D85 -0.03607 -0.00081 0.00000 -0.01264 -0.01256 -0.04863 D86 -2.71158 0.00651 0.00000 0.00826 0.00852 -2.70306 D87 -0.05735 -0.00153 0.00000 -0.02048 -0.02052 -0.07787 D88 1.98666 0.00038 0.00000 -0.00158 -0.00167 1.98499 D89 -2.08578 -0.00575 0.00000 -0.05533 -0.05565 -2.14143 D90 0.05725 0.00152 0.00000 0.02047 0.02051 0.07776 D91 -1.98680 -0.00037 0.00000 0.00160 0.00169 -1.98512 D92 2.08569 0.00575 0.00000 0.05533 0.05565 2.14134 D93 -1.56473 -0.00245 0.00000 -0.00742 -0.00737 -1.57210 D94 -0.45648 -0.00257 0.00000 -0.01368 -0.01383 -0.47031 D95 0.45615 0.00258 0.00000 0.01376 0.01390 0.47005 D96 1.56440 0.00246 0.00000 0.00750 0.00745 1.57185 D97 2.58726 0.00006 0.00000 0.00318 0.00327 2.59053 D98 -2.58768 -0.00006 0.00000 -0.00308 -0.00318 -2.59086 Item Value Threshold Converged? Maximum Force 0.015301 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121690 0.001800 NO RMS Displacement 0.031924 0.001200 NO Predicted change in Energy=-4.925567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136070 1.360160 0.106688 2 6 0 -2.072897 0.701240 -0.678450 3 6 0 -2.072093 -0.703926 -0.677212 4 6 0 -1.134253 -1.360279 0.108956 5 1 0 -2.657449 1.244083 -1.417191 6 1 0 -1.000711 2.435960 0.004082 7 1 0 -2.656032 -1.248767 -1.414954 8 1 0 -0.997860 -2.436153 0.008466 9 6 0 -0.710188 0.777318 1.435121 10 1 0 0.275459 1.172140 1.723009 11 1 0 -1.412919 1.143795 2.201413 12 6 0 -0.709504 -0.774588 1.436549 13 1 0 0.276356 -1.167971 1.725648 14 1 0 -1.412304 -1.140293 2.203137 15 6 0 0.689540 -0.696815 -1.002702 16 1 0 0.419712 -1.384560 -1.784223 17 6 0 0.689281 0.695044 -1.004144 18 1 0 0.418241 1.381323 -1.786490 19 8 0 1.747099 -1.153482 -0.209706 20 8 0 1.746385 1.153922 -0.211987 21 6 0 2.384058 0.000947 0.350313 22 1 0 2.236786 0.001980 1.437200 23 1 0 3.445302 0.001021 0.067075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388619 0.000000 3 C 2.398143 1.405166 0.000000 4 C 2.720440 2.398108 1.388670 0.000000 5 H 2.156450 1.087252 2.164474 3.381118 0.000000 6 H 1.089126 2.150508 3.386872 3.800034 2.487040 7 H 3.381150 2.164489 1.087244 2.156513 2.492852 8 H 3.800098 3.386856 2.150522 1.089131 4.281457 9 C 1.511891 2.515939 2.917331 2.551052 3.485023 10 H 2.154126 3.391685 3.845996 3.317469 4.297439 11 H 2.123990 2.987481 3.483542 3.275121 3.827951 12 C 2.551007 2.917213 2.515875 1.511935 4.001669 13 H 3.317744 3.846118 3.391797 2.154180 4.929772 14 H 3.274701 3.482983 2.986996 2.123982 4.510256 15 C 2.965593 3.112998 2.780757 2.236557 3.891172 16 H 3.678245 3.433132 2.810307 2.449392 4.063668 17 C 2.237908 2.781321 3.112746 2.964561 3.416527 18 H 2.449582 2.809988 3.432277 3.676864 3.100820 19 O 3.838121 4.272246 3.873873 2.906286 5.158138 20 O 2.907342 3.874200 4.271863 3.836963 4.566662 21 C 3.781284 4.627441 4.627087 3.780172 5.485093 22 H 3.871831 4.851630 4.851338 3.870902 5.800337 23 H 4.778891 5.612186 5.611823 4.777783 6.402485 6 7 8 9 10 6 H 0.000000 7 H 4.281467 0.000000 8 H 4.872116 2.487076 0.000000 9 C 2.209835 4.001782 3.527675 0.000000 10 H 2.486073 4.929629 4.192944 1.100120 0.000000 11 H 2.582222 4.510853 4.218687 1.102424 1.755077 12 C 3.527659 3.484952 2.209834 1.551906 2.200446 13 H 4.193210 4.297535 2.486086 2.200414 2.340113 14 H 4.218392 3.827428 2.582169 2.181752 2.902828 15 C 3.699303 3.415765 2.625847 3.174159 3.330759 16 H 4.451068 3.100806 2.515768 4.039129 4.342602 17 C 2.627429 3.890795 3.698137 2.813414 2.799327 18 H 2.516313 4.062827 4.449756 3.466548 3.518625 19 O 4.525512 4.566100 3.037704 3.531531 3.362980 20 O 3.039218 5.157647 4.524171 2.981535 2.430672 21 C 4.183996 5.484566 4.182545 3.369557 2.775279 22 H 4.296448 5.799898 4.295196 3.047262 2.301687 23 H 5.069509 6.401926 5.068031 4.443229 3.763183 11 12 13 14 15 11 H 0.000000 12 C 2.181743 0.000000 13 H 2.902458 1.100113 0.000000 14 H 2.284088 1.102417 1.755088 0.000000 15 C 4.251415 2.813062 2.799393 3.858992 0.000000 16 H 5.063241 3.467068 3.519467 4.394881 1.075442 17 C 3.859562 3.173862 3.330630 4.251090 1.391860 18 H 4.394649 4.038284 4.342135 5.062268 2.237539 19 O 4.590936 2.981378 2.430821 3.975401 1.398506 20 O 3.975652 3.531036 3.362529 4.590595 2.273187 21 C 4.376037 3.369197 2.774946 4.375814 2.277919 22 H 3.899757 3.046913 2.301146 3.899654 2.972442 23 H 5.428042 4.442909 3.762928 5.427862 3.037371 16 17 18 19 20 16 H 0.000000 17 C 2.237397 0.000000 18 H 2.765884 1.075410 0.000000 19 O 2.072307 2.273139 3.267621 0.000000 20 O 3.267396 1.398410 2.072374 2.307406 0.000000 21 C 3.214736 2.277848 3.214933 1.432497 1.432535 22 H 3.949914 2.972418 3.949919 2.070553 2.070575 23 H 3.808061 3.037240 3.808415 2.072047 2.072046 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.098391 1.826953 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 1.142859 -1.360226 0.089905 2 6 0 2.068319 -0.701514 -0.708773 3 6 0 2.067643 0.703652 -0.707762 4 6 0 1.141289 1.360213 0.091738 5 1 0 2.642114 -1.244530 -1.455775 6 1 0 1.005950 -2.436032 -0.010556 7 1 0 2.640925 1.248321 -1.453940 8 1 0 1.003545 2.436082 -0.006958 9 6 0 0.736224 -0.777125 1.424243 10 1 0 -0.245200 -1.171819 1.726381 11 1 0 1.449903 -1.143530 2.180384 12 6 0 0.735682 0.774780 1.425417 13 1 0 -0.245875 1.168292 1.728635 14 1 0 1.449493 1.140557 2.181728 15 6 0 -0.698397 0.696710 -0.993392 16 1 0 -0.439813 1.384301 -1.778839 17 6 0 -0.698269 -0.695150 -0.994601 18 1 0 -0.438593 -1.381582 -1.780658 19 8 0 -1.744375 1.153596 -0.185306 20 8 0 -1.743876 -1.153808 -0.187205 21 6 0 -2.373282 -0.000688 0.384037 22 1 0 -2.210352 -0.001550 1.468687 23 1 0 -3.438501 -0.000723 0.116131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063000 1.0592560 0.9900050 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 656.3044085242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000086 -0.006243 0.000037 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811059 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.008636765 -0.000597386 -0.003670248 2 6 -0.008251732 -0.006050721 0.001208372 3 6 -0.008269834 0.006036771 0.001200449 4 6 0.008631467 0.000584036 -0.003678371 5 1 0.000582011 0.000239915 -0.001144582 6 1 -0.002381462 0.000224241 0.000475862 7 1 0.000581965 -0.000241215 -0.001147119 8 1 -0.002386689 -0.000224656 0.000482247 9 6 -0.000204737 0.002883745 0.004855630 10 1 -0.003328575 0.000537630 -0.001796373 11 1 0.001504514 -0.000584913 -0.001407079 12 6 -0.000198019 -0.002873084 0.004856789 13 1 -0.003329133 -0.000547455 -0.001795597 14 1 0.001503562 0.000583724 -0.001411212 15 6 -0.000812242 -0.009533731 0.009132163 16 1 0.001629024 0.002787204 -0.004249789 17 6 -0.000823215 0.009568552 0.009109550 18 1 0.001652539 -0.002791654 -0.004256913 19 8 0.004062510 0.005747901 -0.001408320 20 8 0.004067645 -0.005747516 -0.001395884 21 6 -0.007249229 -0.000010063 -0.007837521 22 1 0.003958523 0.000004917 0.000136180 23 1 0.000424342 0.000003759 0.003741765 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568552 RMS 0.004101913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005748582 RMS 0.001409168 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08242 0.08400 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16921 0.18899 0.23090 0.23912 0.25533 Eigenvalues --- 0.26075 0.27576 0.28270 0.29835 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40709 0.40991 0.43285 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D77 D82 1 -0.55597 -0.55553 -0.18269 0.18266 -0.14315 D86 R20 D75 D73 D33 1 0.14310 0.13458 0.11442 -0.11441 0.11013 RFO step: Lambda0=7.655299230D-04 Lambda=-3.69209369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753063 RMS(Int)= 0.00035341 Iteration 2 RMS(Cart)= 0.00034718 RMS(Int)= 0.00016659 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62411 0.00575 0.00000 -0.00472 -0.00485 2.61926 R2 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R3 2.85706 0.00125 0.00000 0.00512 0.00516 2.86222 R4 4.22903 0.00084 0.00000 0.12772 0.12785 4.35689 R5 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R6 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R7 2.62421 0.00575 0.00000 -0.00480 -0.00493 2.61928 R8 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85714 0.00125 0.00000 0.00506 0.00510 2.86225 R11 4.22648 0.00084 0.00000 0.12899 0.12913 4.35561 R12 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07045 R13 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R14 2.93268 0.00133 0.00000 0.01206 0.01199 2.94467 R15 4.34956 0.00153 0.00000 0.07376 0.07376 4.42331 R16 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R17 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R18 4.34854 0.00154 0.00000 0.07424 0.07424 4.42278 R19 2.03229 0.00090 0.00000 0.00288 0.00288 2.03517 R20 2.63023 0.00240 0.00000 -0.00820 -0.00778 2.62246 R21 2.64279 -0.00220 0.00000 -0.01151 -0.01151 2.63128 R22 2.03223 0.00090 0.00000 0.00293 0.00293 2.03516 R23 2.64261 -0.00220 0.00000 -0.01139 -0.01138 2.63123 R24 2.70703 -0.00402 0.00000 -0.01494 -0.01505 2.69197 R25 2.70710 -0.00402 0.00000 -0.01498 -0.01509 2.69201 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07597 A1 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A2 2.09892 -0.00030 0.00000 0.00086 0.00110 2.10001 A3 1.69975 0.00292 0.00000 0.02279 0.02267 1.72242 A4 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A5 1.71675 0.00018 0.00000 0.01622 0.01645 1.73319 A6 1.66273 -0.00129 0.00000 -0.02519 -0.02515 1.63758 A7 2.06420 -0.00014 0.00000 0.00343 0.00331 2.06751 A8 2.10595 -0.00008 0.00000 -0.00657 -0.00680 2.09915 A9 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A10 2.06409 -0.00015 0.00000 0.00348 0.00336 2.06745 A11 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09081 A12 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A13 2.09351 -0.00069 0.00000 -0.01164 -0.01206 2.08145 A14 2.09872 -0.00030 0.00000 0.00096 0.00119 2.09991 A15 1.70027 0.00292 0.00000 0.02252 0.02239 1.72266 A16 2.01363 0.00020 0.00000 0.00486 0.00496 2.01858 A17 1.71637 0.00019 0.00000 0.01630 0.01653 1.73289 A18 1.66337 -0.00130 0.00000 -0.02547 -0.02543 1.63794 A19 1.92192 -0.00001 0.00000 -0.00740 -0.00715 1.91477 A20 1.87868 0.00009 0.00000 -0.00034 -0.00038 1.87830 A21 1.96756 -0.00039 0.00000 -0.00014 -0.00032 1.96724 A22 1.84409 -0.00013 0.00000 -0.00037 -0.00044 1.84366 A23 1.93719 0.00030 0.00000 0.01028 0.01014 1.94733 A24 1.90929 0.00015 0.00000 -0.00235 -0.00219 1.90711 A25 2.15137 0.00000 0.00000 0.00512 0.00494 2.15632 A26 1.96757 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A27 1.92195 -0.00001 0.00000 -0.00737 -0.00713 1.91483 A28 1.87862 0.00009 0.00000 -0.00035 -0.00039 1.87823 A29 1.93716 0.00030 0.00000 0.01028 0.01015 1.94730 A30 1.90931 0.00015 0.00000 -0.00237 -0.00221 1.90711 A31 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84368 A32 2.15162 0.00000 0.00000 0.00499 0.00481 2.15643 A33 1.53769 0.00143 0.00000 0.00804 0.00754 1.54523 A34 1.87235 -0.00032 0.00000 -0.00657 -0.00655 1.86580 A35 1.81104 0.00234 0.00000 0.03132 0.03124 1.84229 A36 2.26360 -0.00235 0.00000 -0.03641 -0.03624 2.22737 A37 1.97466 0.00161 0.00000 0.02151 0.02104 1.99569 A38 1.90421 -0.00096 0.00000 -0.00058 -0.00082 1.90339 A39 1.87218 -0.00034 0.00000 -0.00649 -0.00647 1.86571 A40 1.53666 0.00145 0.00000 0.00870 0.00821 1.54487 A41 1.81097 0.00234 0.00000 0.03143 0.03136 1.84233 A42 2.26394 -0.00235 0.00000 -0.03662 -0.03644 2.22749 A43 1.90436 -0.00095 0.00000 -0.00068 -0.00093 1.90344 A44 1.97492 0.00161 0.00000 0.02136 0.02086 1.99578 A45 1.87001 0.00008 0.00000 -0.00302 -0.00317 1.86684 A46 1.86998 0.00008 0.00000 -0.00300 -0.00315 1.86682 A47 1.87259 0.00166 0.00000 0.00327 0.00293 1.87552 A48 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A49 1.90589 0.00048 0.00000 0.01018 0.01010 1.91598 A50 1.90545 -0.00010 0.00000 0.01090 0.01095 1.91640 A51 1.90584 0.00047 0.00000 0.01020 0.01013 1.91597 A52 1.96629 -0.00221 0.00000 -0.04333 -0.04329 1.92300 A53 1.06667 -0.00019 0.00000 -0.00783 -0.00792 1.05875 A54 1.81104 -0.00015 0.00000 -0.00274 -0.00273 1.80832 A55 1.81123 -0.00015 0.00000 -0.00274 -0.00273 1.80850 D1 2.96556 0.00042 0.00000 0.02221 0.02192 2.98748 D2 0.02898 0.00160 0.00000 0.05925 0.05907 0.08804 D3 -0.60637 -0.00163 0.00000 0.00742 0.00730 -0.59907 D4 2.74024 -0.00045 0.00000 0.04446 0.04444 2.78468 D5 1.14829 -0.00143 0.00000 -0.00808 -0.00820 1.14009 D6 -1.78829 -0.00025 0.00000 0.02896 0.02895 -1.75934 D7 2.74911 0.00158 0.00000 -0.00043 -0.00044 2.74866 D8 -1.53192 0.00147 0.00000 -0.00490 -0.00485 -1.53676 D9 0.57527 0.00147 0.00000 -0.00815 -0.00803 0.56725 D10 -0.80406 -0.00059 0.00000 -0.01843 -0.01855 -0.82261 D11 1.19810 -0.00069 0.00000 -0.02290 -0.02296 1.17515 D12 -2.97789 -0.00069 0.00000 -0.02615 -0.02614 -3.00403 D13 0.97359 -0.00100 0.00000 -0.01197 -0.01188 0.96170 D14 2.97575 -0.00111 0.00000 -0.01643 -0.01629 2.95946 D15 -1.20025 -0.00111 0.00000 -0.01969 -0.01947 -1.21972 D16 -0.99961 0.00105 0.00000 0.01176 0.01162 -0.98799 D17 1.29053 -0.00100 0.00000 -0.02562 -0.02567 1.26486 D18 -3.01394 0.00119 0.00000 0.00077 0.00086 -3.01308 D19 -3.12658 0.00097 0.00000 0.01417 0.01384 -3.11274 D20 -0.83644 -0.00107 0.00000 -0.02321 -0.02345 -0.85989 D21 1.14228 0.00112 0.00000 0.00319 0.00308 1.14536 D22 1.12066 0.00101 0.00000 0.01166 0.01143 1.13209 D23 -2.87238 -0.00103 0.00000 -0.02572 -0.02586 -2.89825 D24 -0.89366 0.00115 0.00000 0.00068 0.00067 -0.89300 D25 -0.00022 0.00000 0.00000 0.00014 0.00014 -0.00008 D26 -2.93799 0.00119 0.00000 0.03726 0.03742 -2.90057 D27 2.93774 -0.00119 0.00000 -0.03703 -0.03720 2.90054 D28 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D29 -2.96589 -0.00041 0.00000 -0.02195 -0.02167 -2.98756 D30 0.60692 0.00163 0.00000 -0.00770 -0.00758 0.59934 D31 -1.14877 0.00144 0.00000 0.00828 0.00839 -1.14037 D32 -0.02950 -0.00160 0.00000 -0.05895 -0.05877 -0.08826 D33 -2.73987 0.00045 0.00000 -0.04470 -0.04468 -2.78455 D34 1.78763 0.00026 0.00000 -0.02872 -0.02871 1.75892 D35 -0.57612 -0.00147 0.00000 0.00847 0.00835 -0.56777 D36 -2.74994 -0.00157 0.00000 0.00072 0.00074 -2.74920 D37 1.53106 -0.00147 0.00000 0.00520 0.00515 1.53621 D38 2.97789 0.00069 0.00000 0.02596 0.02595 3.00384 D39 0.80407 0.00059 0.00000 0.01821 0.01833 0.82240 D40 -1.19812 0.00069 0.00000 0.02269 0.02275 -1.17537 D41 1.20036 0.00110 0.00000 0.01954 0.01932 1.21968 D42 -0.97345 0.00100 0.00000 0.01178 0.01170 -0.96175 D43 -2.97564 0.00110 0.00000 0.01626 0.01611 -2.95953 D44 -1.29035 0.00100 0.00000 0.02565 0.02570 -1.26465 D45 0.99987 -0.00104 0.00000 -0.01179 -0.01165 0.98822 D46 3.01412 -0.00118 0.00000 -0.00077 -0.00085 3.01328 D47 0.83660 0.00107 0.00000 0.02325 0.02348 0.86008 D48 3.12681 -0.00097 0.00000 -0.01419 -0.01387 3.11295 D49 -1.14212 -0.00111 0.00000 -0.00317 -0.00306 -1.14518 D50 2.87254 0.00103 0.00000 0.02576 0.02590 2.89844 D51 -1.12043 -0.00101 0.00000 -0.01168 -0.01145 -1.13188 D52 0.89382 -0.00115 0.00000 -0.00066 -0.00065 0.89318 D53 -1.74781 -0.00017 0.00000 -0.02710 -0.02714 -1.77495 D54 2.51137 -0.00020 0.00000 -0.02287 -0.02298 2.48839 D55 0.44340 -0.00046 0.00000 -0.02526 -0.02549 0.41791 D56 0.00047 0.00000 0.00000 -0.00017 -0.00017 0.00030 D57 2.16593 -0.00007 0.00000 -0.00210 -0.00202 2.16392 D58 -2.08907 0.00004 0.00000 0.00198 0.00202 -2.08704 D59 -2.16497 0.00007 0.00000 0.00181 0.00172 -2.16325 D60 0.00049 0.00000 0.00000 -0.00012 -0.00013 0.00037 D61 2.02868 0.00011 0.00000 0.00395 0.00391 2.03259 D62 2.09006 -0.00004 0.00000 -0.00230 -0.00234 2.08772 D63 -2.02766 -0.00011 0.00000 -0.00423 -0.00419 -2.03185 D64 0.00052 0.00000 0.00000 -0.00015 -0.00015 0.00037 D65 -0.48410 0.00060 0.00000 0.03134 0.03133 -0.45277 D66 1.23206 0.00048 0.00000 0.02830 0.02830 1.26035 D67 1.74683 0.00017 0.00000 0.02745 0.02749 1.77432 D68 -0.44438 0.00046 0.00000 0.02558 0.02580 -0.41858 D69 -2.51239 0.00020 0.00000 0.02321 0.02332 -2.48907 D70 0.48457 -0.00060 0.00000 -0.03149 -0.03148 0.45309 D71 -1.23128 -0.00048 0.00000 -0.02845 -0.02845 -1.25973 D72 -0.00010 0.00000 0.00000 0.00002 0.00001 -0.00009 D73 -1.78425 -0.00053 0.00000 0.01209 0.01206 -1.77219 D74 1.95116 0.00209 0.00000 0.03290 0.03272 1.98387 D75 1.78548 0.00053 0.00000 -0.01300 -0.01296 1.77252 D76 0.00133 -0.00001 0.00000 -0.00092 -0.00091 0.00042 D77 -2.54645 0.00262 0.00000 0.01989 0.01975 -2.52670 D78 -1.95145 -0.00209 0.00000 -0.03276 -0.03258 -1.98403 D79 2.54758 -0.00263 0.00000 -0.02068 -0.02053 2.52705 D80 -0.00020 0.00000 0.00000 0.00013 0.00013 -0.00007 D81 -1.94262 0.00020 0.00000 0.01916 0.01909 -1.92353 D82 2.70209 -0.00289 0.00000 -0.00970 -0.01021 2.69188 D83 0.04894 0.00057 0.00000 0.02674 0.02676 0.07570 D84 1.94276 -0.00022 0.00000 -0.01926 -0.01919 1.92357 D85 -0.04863 -0.00057 0.00000 -0.02695 -0.02697 -0.07560 D86 -2.70306 0.00289 0.00000 0.01033 0.01086 -2.69220 D87 -0.07787 -0.00103 0.00000 -0.04303 -0.04319 -0.12107 D88 1.98499 -0.00028 0.00000 -0.02236 -0.02238 1.96261 D89 -2.14143 -0.00278 0.00000 -0.06249 -0.06256 -2.20399 D90 0.07776 0.00102 0.00000 0.04310 0.04327 0.12103 D91 -1.98512 0.00028 0.00000 0.02245 0.02247 -1.96265 D92 2.14134 0.00278 0.00000 0.06255 0.06262 2.20396 D93 -1.57210 -0.00081 0.00000 -0.00361 -0.00358 -1.57568 D94 -0.47031 -0.00105 0.00000 -0.01258 -0.01262 -0.48293 D95 0.47005 0.00106 0.00000 0.01269 0.01273 0.48278 D96 1.57185 0.00082 0.00000 0.00371 0.00368 1.57553 D97 2.59053 0.00012 0.00000 0.00457 0.00460 2.59513 D98 -2.59086 -0.00012 0.00000 -0.00441 -0.00445 -2.59530 Item Value Threshold Converged? Maximum Force 0.005749 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117969 0.001800 NO RMS Displacement 0.027489 0.001200 NO Predicted change in Energy=-1.626292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170717 1.363836 0.113859 2 6 0 -2.111945 0.702146 -0.659056 3 6 0 -2.111248 -0.704907 -0.657758 4 6 0 -1.169266 -1.364171 0.116327 5 1 0 -2.677792 1.241908 -1.415880 6 1 0 -1.062793 2.442810 0.013220 7 1 0 -2.676516 -1.246627 -1.413613 8 1 0 -1.060286 -2.443230 0.017760 9 6 0 -0.721382 0.780411 1.437413 10 1 0 0.261644 1.183914 1.704372 11 1 0 -1.410875 1.143512 2.212162 12 6 0 -0.720780 -0.777839 1.438900 13 1 0 0.262469 -1.180042 1.706990 14 1 0 -1.410282 -1.139995 2.214081 15 6 0 0.731559 -0.694610 -1.002184 16 1 0 0.455503 -1.352859 -1.808634 17 6 0 0.731182 0.693134 -1.003537 18 1 0 0.454458 1.349761 -1.811072 19 8 0 1.798169 -1.148186 -0.230542 20 8 0 1.797454 1.148845 -0.232737 21 6 0 2.415238 0.001059 0.341954 22 1 0 2.263245 0.002047 1.429164 23 1 0 3.488900 0.001181 0.109407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386052 0.000000 3 C 2.399936 1.407055 0.000000 4 C 2.728009 2.399903 1.386062 0.000000 5 H 2.150870 1.088259 2.164673 3.378603 0.000000 6 H 1.089018 2.140697 3.384907 3.809866 2.468342 7 H 3.378627 2.164675 1.088258 2.150893 2.488537 8 H 3.809880 3.384887 2.140703 1.089018 4.272223 9 C 1.514623 2.516937 2.920212 2.558339 3.490243 10 H 2.147966 3.384052 3.844206 3.325977 4.287145 11 H 2.123463 2.988343 3.484769 3.277098 3.844145 12 C 2.558310 2.920122 2.516882 1.514636 4.007373 13 H 3.326170 3.844301 3.384128 2.148016 4.925778 14 H 3.276812 3.484355 2.987995 2.123421 4.522904 15 C 3.016854 3.186562 2.863615 2.304889 3.942704 16 H 3.704187 3.483728 2.886619 2.519023 4.087127 17 C 2.305566 2.863934 3.186455 3.016339 3.477396 18 H 2.519276 2.886689 3.483482 3.703617 3.158924 19 O 3.904248 4.346993 3.957595 2.995436 5.210739 20 O 2.996062 3.957864 4.346837 3.903655 4.629936 21 C 3.842950 4.689236 4.689019 3.842321 5.528892 22 H 3.921299 4.898274 4.898083 3.920742 5.834841 23 H 4.854779 5.696609 5.696382 4.854147 6.472557 6 7 8 9 10 6 H 0.000000 7 H 4.272225 0.000000 8 H 4.886043 2.468377 0.000000 9 C 2.215504 4.007466 3.538662 0.000000 10 H 2.489769 4.925662 4.212877 1.095637 0.000000 11 H 2.577729 4.523368 4.219364 1.098854 1.748371 12 C 3.538661 3.490200 2.215498 1.558251 2.210002 13 H 4.213103 4.287217 2.489744 2.209980 2.363958 14 H 4.219127 3.843811 2.577741 2.183061 2.907867 15 C 3.754218 3.476920 2.703455 3.199743 3.327930 16 H 4.475654 3.158618 2.611941 4.058659 4.337511 17 C 2.704350 3.942492 3.753556 2.841794 2.791791 18 H 2.612441 4.086833 4.475026 3.501344 3.524631 19 O 4.597801 4.629488 3.147946 3.584647 3.397571 20 O 3.148945 5.210485 4.597002 3.044615 2.472314 21 C 4.262267 5.528535 4.261329 3.412595 2.809501 22 H 4.361737 5.834536 4.360883 3.084463 2.340717 23 H 5.166113 6.472169 5.165137 4.482998 3.789189 11 12 13 14 15 11 H 0.000000 12 C 2.183061 0.000000 13 H 2.907608 1.095636 0.000000 14 H 2.283508 1.098852 1.748383 0.000000 15 C 4.277936 2.841673 2.792009 3.889757 0.000000 16 H 5.087439 3.501537 3.525158 4.439448 1.076968 17 C 3.889983 3.199602 3.327978 4.277768 1.387745 18 H 4.439417 4.058348 4.337456 5.087042 2.215973 19 O 4.638604 3.044552 2.472533 4.033660 1.392415 20 O 4.033725 3.584409 3.397416 4.638456 2.264179 21 C 4.409311 3.412416 2.809402 4.409248 2.263943 22 H 3.926218 3.084271 2.340433 3.926214 2.956831 23 H 5.452917 4.482838 3.789118 5.452882 3.053308 16 17 18 19 20 16 H 0.000000 17 C 2.215912 0.000000 18 H 2.702621 1.076962 0.000000 19 O 2.082071 2.264165 3.247056 0.000000 20 O 3.246968 1.392386 2.082101 2.297031 0.000000 21 C 3.209157 2.263926 3.209233 1.424531 1.424549 22 H 3.948042 2.956831 3.948059 2.072186 2.072202 23 H 3.835858 3.053269 3.835981 2.072481 2.072483 21 22 23 21 C 0.000000 22 H 1.097783 0.000000 23 H 1.098557 1.801108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183950 -1.364009 0.082065 2 6 0 2.103767 -0.702935 -0.716721 3 6 0 2.103393 0.704119 -0.716161 4 6 0 1.183122 1.364000 0.083106 5 1 0 2.648541 -1.243223 -1.488485 6 1 0 1.073088 -2.443013 -0.014998 7 1 0 2.647834 1.245314 -1.487521 8 1 0 1.071701 2.443030 -0.013016 9 6 0 0.771192 -0.779782 1.417127 10 1 0 -0.204227 -1.182929 1.711155 11 1 0 1.481594 -1.142622 2.172876 12 6 0 0.770949 0.778469 1.417793 13 1 0 -0.204499 1.181029 1.712525 14 1 0 1.481519 1.140886 2.173584 15 6 0 -0.747791 0.694259 -0.982508 16 1 0 -0.493816 1.352019 -1.796577 17 6 0 -0.747734 -0.693486 -0.983125 18 1 0 -0.493389 -1.350602 -1.797590 19 8 0 -1.792752 1.148477 -0.182155 20 8 0 -1.792564 -1.148554 -0.183135 21 6 0 -2.394126 -0.000328 0.407662 22 1 0 -2.212380 -0.000772 1.490296 23 1 0 -3.473760 -0.000339 0.204640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097548 1.0248101 0.9593950 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 652.1187728725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000187 -0.005312 0.000057 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546555 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000984954 0.000051329 -0.000512583 2 6 -0.001318516 -0.000250632 0.000003499 3 6 -0.001326222 0.000252252 -0.000004210 4 6 0.000990351 -0.000063190 -0.000511467 5 1 -0.000001091 -0.000008985 -0.000054099 6 1 -0.000292485 0.000081130 0.000325575 7 1 -0.000001915 0.000008945 -0.000053342 8 1 -0.000297150 -0.000081920 0.000328907 9 6 -0.000470396 -0.000033884 0.000445633 10 1 -0.000232304 0.000222245 -0.000406882 11 1 0.000003601 -0.000012866 0.000041304 12 6 -0.000468823 0.000036884 0.000449092 13 1 -0.000234509 -0.000225918 -0.000409114 14 1 0.000005227 0.000013394 0.000041784 15 6 -0.000533199 -0.001376265 0.001112386 16 1 0.000288015 0.000355697 -0.000552924 17 6 -0.000531374 0.001387509 0.001104014 18 1 0.000294072 -0.000357643 -0.000551649 19 8 0.001353755 0.000041378 -0.000357883 20 8 0.001350699 -0.000042329 -0.000356139 21 6 0.000132055 -0.000000063 -0.000641531 22 1 0.000255683 0.000002534 0.000344031 23 1 0.000049573 0.000000399 0.000215600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387509 RMS 0.000543155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016217 RMS 0.000249179 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 --- -0.04112 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 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 0.05469 0.06221 0.06463 Eigenvalues --- 0.08233 0.08349 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15482 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23905 0.25520 Eigenvalues --- 0.26043 0.27574 0.28250 0.29812 0.30386 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40701 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D77 D86 1 0.55817 0.55794 0.18007 -0.17994 -0.14548 D82 R20 D73 D75 D3 1 0.14542 -0.13257 0.11209 -0.11197 0.10537 RFO step: Lambda0=3.099936026D-06 Lambda=-2.24007935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855768 RMS(Int)= 0.00007586 Iteration 2 RMS(Cart)= 0.00006781 RMS(Int)= 0.00004306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00101 0.00000 0.00050 0.00050 2.61976 R2 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R3 2.86222 0.00009 0.00000 0.00077 0.00074 2.86296 R4 4.35689 0.00064 0.00000 0.02251 0.02254 4.37943 R5 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R6 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R7 2.61928 0.00102 0.00000 0.00043 0.00043 2.61971 R8 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R10 2.86225 0.00009 0.00000 0.00071 0.00068 2.86292 R11 4.35561 0.00064 0.00000 0.02432 0.02435 4.37996 R12 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R15 4.42331 0.00052 0.00000 0.00017 0.00016 4.42347 R16 2.07045 0.00016 0.00000 -0.00019 -0.00023 2.07022 R17 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R18 4.42278 0.00052 0.00000 0.00055 0.00054 4.42332 R19 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R20 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R21 2.63128 0.00053 0.00000 0.00096 0.00102 2.63231 R22 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R23 2.63123 0.00053 0.00000 0.00110 0.00117 2.63240 R24 2.69197 -0.00013 0.00000 0.00082 0.00079 2.69276 R25 2.69201 -0.00013 0.00000 0.00076 0.00073 2.69274 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R27 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 A1 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A2 2.10001 -0.00011 0.00000 -0.00071 -0.00071 2.09931 A3 1.72242 0.00058 0.00000 0.00459 0.00461 1.72703 A4 2.01861 0.00000 0.00000 -0.00185 -0.00184 2.01677 A5 1.73319 0.00001 0.00000 0.00617 0.00616 1.73935 A6 1.63758 -0.00025 0.00000 -0.00338 -0.00340 1.63418 A7 2.06751 -0.00010 0.00000 0.00020 0.00020 2.06771 A8 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A9 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A10 2.06745 -0.00011 0.00000 0.00032 0.00031 2.06777 A11 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A12 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A13 2.08145 -0.00005 0.00000 -0.00064 -0.00068 2.08078 A14 2.09991 -0.00011 0.00000 -0.00053 -0.00053 2.09938 A15 1.72266 0.00058 0.00000 0.00422 0.00424 1.72690 A16 2.01858 0.00000 0.00000 -0.00178 -0.00177 2.01682 A17 1.73289 0.00002 0.00000 0.00634 0.00633 1.73922 A18 1.63794 -0.00025 0.00000 -0.00383 -0.00384 1.63410 A19 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90987 A20 1.87830 -0.00003 0.00000 0.00153 0.00155 1.87985 A21 1.96724 0.00007 0.00000 0.00051 0.00051 1.96776 A22 1.84366 0.00003 0.00000 0.00029 0.00031 1.84397 A23 1.94733 -0.00006 0.00000 0.00251 0.00252 1.94985 A24 1.90711 0.00000 0.00000 0.00003 0.00002 1.90713 A25 2.15632 0.00021 0.00000 -0.00154 -0.00156 2.15475 A26 1.96726 0.00007 0.00000 0.00048 0.00048 1.96775 A27 1.91483 0.00000 0.00000 -0.00493 -0.00496 1.90987 A28 1.87823 -0.00003 0.00000 0.00163 0.00164 1.87987 A29 1.94730 -0.00006 0.00000 0.00255 0.00255 1.94986 A30 1.90711 0.00000 0.00000 0.00002 0.00001 1.90712 A31 1.84368 0.00003 0.00000 0.00026 0.00027 1.84395 A32 2.15643 0.00021 0.00000 -0.00158 -0.00161 2.15482 A33 1.54523 0.00015 0.00000 -0.00032 -0.00036 1.54488 A34 1.86580 -0.00010 0.00000 -0.00158 -0.00158 1.86422 A35 1.84229 0.00054 0.00000 0.01944 0.01948 1.86177 A36 2.22737 -0.00024 0.00000 -0.00782 -0.00782 2.21955 A37 1.99569 0.00010 0.00000 -0.00070 -0.00076 1.99494 A38 1.90339 -0.00017 0.00000 -0.00074 -0.00084 1.90255 A39 1.86571 -0.00011 0.00000 -0.00131 -0.00132 1.86439 A40 1.54487 0.00016 0.00000 0.00031 0.00027 1.54514 A41 1.84233 0.00054 0.00000 0.01949 0.01953 1.86186 A42 2.22749 -0.00024 0.00000 -0.00808 -0.00808 2.21941 A43 1.90344 -0.00017 0.00000 -0.00087 -0.00098 1.90245 A44 1.99578 0.00010 0.00000 -0.00088 -0.00095 1.99484 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86682 -0.00004 0.00000 -0.00114 -0.00135 1.86547 A47 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A48 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91908 A49 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A50 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A51 1.91597 -0.00005 0.00000 -0.00019 -0.00016 1.91581 A52 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05875 -0.00018 0.00000 0.00251 0.00251 1.06126 A54 1.80832 0.00013 0.00000 0.01429 0.01425 1.82257 A55 1.80850 0.00013 0.00000 0.01411 0.01407 1.82257 D1 2.98748 0.00015 0.00000 0.00880 0.00880 2.99628 D2 0.08804 0.00025 0.00000 0.01037 0.01036 0.09841 D3 -0.59907 -0.00025 0.00000 0.00016 0.00016 -0.59891 D4 2.78468 -0.00015 0.00000 0.00172 0.00173 2.78641 D5 1.14009 -0.00022 0.00000 -0.00119 -0.00120 1.13889 D6 -1.75934 -0.00012 0.00000 0.00037 0.00036 -1.75898 D7 2.74866 0.00026 0.00000 -0.00003 -0.00003 2.74863 D8 -1.53676 0.00027 0.00000 -0.00135 -0.00135 -1.53812 D9 0.56725 0.00029 0.00000 0.00003 0.00003 0.56728 D10 -0.82261 -0.00014 0.00000 -0.00810 -0.00811 -0.83072 D11 1.17515 -0.00012 0.00000 -0.00943 -0.00942 1.16572 D12 -3.00403 -0.00011 0.00000 -0.00804 -0.00804 -3.01207 D13 0.96170 -0.00025 0.00000 -0.00321 -0.00322 0.95848 D14 2.95946 -0.00023 0.00000 -0.00453 -0.00454 2.95492 D15 -1.21972 -0.00022 0.00000 -0.00315 -0.00316 -1.22287 D16 -0.98799 0.00011 0.00000 0.00169 0.00169 -0.98630 D17 1.26486 -0.00010 0.00000 -0.00709 -0.00710 1.25776 D18 -3.01308 0.00010 0.00000 -0.00596 -0.00594 -3.01902 D19 -3.11274 -0.00001 0.00000 -0.00065 -0.00067 -3.11341 D20 -0.85989 -0.00022 0.00000 -0.00944 -0.00946 -0.86935 D21 1.14536 -0.00002 0.00000 -0.00830 -0.00830 1.13706 D22 1.13209 0.00004 0.00000 0.00101 0.00100 1.13309 D23 -2.89825 -0.00017 0.00000 -0.00777 -0.00779 -2.90604 D24 -0.89300 0.00003 0.00000 -0.00664 -0.00663 -0.89963 D25 -0.00008 0.00000 0.00000 0.00021 0.00021 0.00013 D26 -2.90057 0.00009 0.00000 0.00141 0.00142 -2.89915 D27 2.90054 -0.00009 0.00000 -0.00124 -0.00124 2.89930 D28 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00002 D29 -2.98756 -0.00015 0.00000 -0.00858 -0.00858 -2.99613 D30 0.59934 0.00025 0.00000 -0.00067 -0.00067 0.59867 D31 -1.14037 0.00022 0.00000 0.00140 0.00140 -1.13897 D32 -0.08826 -0.00025 0.00000 -0.00989 -0.00989 -0.09815 D33 -2.78455 0.00015 0.00000 -0.00198 -0.00198 -2.78653 D34 1.75892 0.00012 0.00000 0.00009 0.00009 1.75901 D35 -0.56777 -0.00029 0.00000 0.00072 0.00072 -0.56705 D36 -2.74920 -0.00025 0.00000 0.00079 0.00080 -2.74840 D37 1.53621 -0.00027 0.00000 0.00214 0.00214 1.53835 D38 3.00384 0.00011 0.00000 0.00810 0.00810 3.01193 D39 0.82240 0.00014 0.00000 0.00817 0.00818 0.83058 D40 -1.17537 0.00012 0.00000 0.00952 0.00952 -1.16585 D41 1.21968 0.00022 0.00000 0.00323 0.00324 1.22292 D42 -0.96175 0.00025 0.00000 0.00330 0.00332 -0.95844 D43 -2.95953 0.00023 0.00000 0.00465 0.00466 -2.95487 D44 -1.26465 0.00010 0.00000 0.00692 0.00692 -1.25773 D45 0.98822 -0.00011 0.00000 -0.00187 -0.00188 0.98634 D46 3.01328 -0.00010 0.00000 0.00578 0.00576 3.01904 D47 0.86008 0.00022 0.00000 0.00924 0.00926 0.86934 D48 3.11295 0.00001 0.00000 0.00044 0.00046 3.11341 D49 -1.14518 0.00002 0.00000 0.00810 0.00810 -1.13708 D50 2.89844 0.00017 0.00000 0.00758 0.00760 2.90604 D51 -1.13188 -0.00004 0.00000 -0.00121 -0.00120 -1.13308 D52 0.89318 -0.00003 0.00000 0.00644 0.00644 0.89962 D53 -1.77495 -0.00015 0.00000 -0.00443 -0.00440 -1.77935 D54 2.48839 -0.00013 0.00000 -0.00402 -0.00400 2.48439 D55 0.41791 -0.00011 0.00000 -0.00558 -0.00556 0.41235 D56 0.00030 0.00000 0.00000 -0.00041 -0.00041 -0.00011 D57 2.16392 0.00000 0.00000 -0.00461 -0.00463 2.15928 D58 -2.08704 0.00000 0.00000 -0.00278 -0.00279 -2.08984 D59 -2.16325 0.00000 0.00000 0.00372 0.00375 -2.15950 D60 0.00037 0.00000 0.00000 -0.00047 -0.00047 -0.00011 D61 2.03259 0.00000 0.00000 0.00135 0.00137 2.03396 D62 2.08772 0.00000 0.00000 0.00187 0.00188 2.08960 D63 -2.03185 0.00000 0.00000 -0.00233 -0.00234 -2.03419 D64 0.00037 0.00000 0.00000 -0.00050 -0.00050 -0.00013 D65 -0.45277 0.00013 0.00000 0.00650 0.00647 -0.44630 D66 1.26035 0.00019 0.00000 0.01565 0.01566 1.27601 D67 1.77432 0.00016 0.00000 0.00520 0.00516 1.77948 D68 -0.41858 0.00011 0.00000 0.00640 0.00637 -0.41221 D69 -2.48907 0.00013 0.00000 0.00485 0.00483 -2.48424 D70 0.45309 -0.00014 0.00000 -0.00687 -0.00685 0.44624 D71 -1.25973 -0.00019 0.00000 -0.01633 -0.01634 -1.27607 D72 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D73 -1.77219 -0.00001 0.00000 0.00455 0.00456 -1.76763 D74 1.98387 0.00049 0.00000 0.02165 0.02166 2.00553 D75 1.77252 0.00001 0.00000 -0.00535 -0.00537 1.76715 D76 0.00042 0.00000 0.00000 -0.00088 -0.00087 -0.00046 D77 -2.52670 0.00050 0.00000 0.01623 0.01622 -2.51048 D78 -1.98403 -0.00049 0.00000 -0.02138 -0.02140 -2.00543 D79 2.52705 -0.00050 0.00000 -0.01691 -0.01690 2.51015 D80 -0.00007 0.00000 0.00000 0.00020 0.00019 0.00013 D81 -1.92353 0.00006 0.00000 0.01605 0.01600 -1.90753 D82 2.69188 -0.00041 0.00000 0.00727 0.00724 2.69912 D83 0.07570 0.00013 0.00000 0.02374 0.02375 0.09946 D84 1.92357 -0.00006 0.00000 -0.01609 -0.01604 1.90754 D85 -0.07560 -0.00013 0.00000 -0.02405 -0.02406 -0.09966 D86 -2.69220 0.00041 0.00000 -0.00664 -0.00660 -2.69880 D87 -0.12107 -0.00025 0.00000 -0.03819 -0.03821 -0.15928 D88 1.96261 -0.00043 0.00000 -0.03459 -0.03455 1.92806 D89 -2.20399 -0.00038 0.00000 -0.03686 -0.03680 -2.24079 D90 0.12103 0.00025 0.00000 0.03831 0.03833 0.15936 D91 -1.96265 0.00043 0.00000 0.03473 0.03469 -1.92796 D92 2.20396 0.00038 0.00000 0.03695 0.03689 2.24085 D93 -1.57568 -0.00002 0.00000 -0.00388 -0.00388 -1.57956 D94 -0.48293 -0.00017 0.00000 0.00292 0.00305 -0.47988 D95 0.48278 0.00017 0.00000 -0.00279 -0.00293 0.47985 D96 1.57553 0.00002 0.00000 0.00400 0.00400 1.57953 D97 2.59513 0.00007 0.00000 -0.00330 -0.00337 2.59176 D98 -2.59530 -0.00007 0.00000 0.00350 0.00356 -2.59174 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043403 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.123041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177078 1.364645 0.115195 2 6 0 -2.119342 0.702664 -0.656679 3 6 0 -2.118820 -0.705387 -0.655311 4 6 0 -1.176209 -1.365219 0.117931 5 1 0 -2.685118 1.241881 -1.414019 6 1 0 -1.075558 2.444764 0.019721 7 1 0 -2.684182 -1.246489 -1.411618 8 1 0 -1.073802 -2.445427 0.024456 9 6 0 -0.726610 0.780378 1.438440 10 1 0 0.256646 1.186383 1.700164 11 1 0 -1.413695 1.143554 2.215380 12 6 0 -0.726036 -0.778046 1.439966 13 1 0 0.257552 -1.182820 1.702379 14 1 0 -1.412756 -1.140200 2.217709 15 6 0 0.740171 -0.695053 -1.000296 16 1 0 0.461055 -1.346794 -1.811363 17 6 0 0.739574 0.693779 -1.001567 18 1 0 0.460236 1.343681 -1.814048 19 8 0 1.821137 -1.147581 -0.247263 20 8 0 1.820317 1.148509 -0.249452 21 6 0 2.426996 0.001249 0.338912 22 1 0 2.256900 0.002206 1.424389 23 1 0 3.504562 0.001420 0.127573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386316 0.000000 3 C 2.401165 1.408052 0.000000 4 C 2.729866 2.401178 1.386288 0.000000 5 H 2.151222 1.088312 2.165221 3.379444 0.000000 6 H 1.089072 2.140540 3.386372 3.812577 2.468445 7 H 3.379430 2.165220 1.088314 2.151186 2.488371 8 H 3.812551 3.386381 2.140533 1.089070 4.273381 9 C 1.515013 2.516994 2.920536 2.559193 3.490739 10 H 2.144636 3.381421 3.843162 3.326741 4.284296 11 H 2.125005 2.990157 3.486638 3.278663 3.846911 12 C 2.559215 2.920569 2.517004 1.514993 4.007909 13 H 3.326694 3.843153 3.381388 2.144625 4.924471 14 H 3.278774 3.486763 2.990289 2.125007 4.525778 15 C 3.026966 3.201328 2.879749 2.317773 3.956701 16 H 3.707696 3.491707 2.898899 2.530445 4.093595 17 C 2.317493 2.879658 3.201246 3.027041 3.492714 18 H 2.530457 2.899073 3.491830 3.707915 3.172323 19 O 3.928352 4.372459 3.985636 3.027345 5.232320 20 O 3.027219 3.985665 4.372465 3.928482 4.654447 21 C 3.859824 4.706630 4.706618 3.859942 5.544875 22 H 3.919494 4.896221 4.896199 3.919557 5.832401 23 H 4.876093 5.721458 5.721442 4.876209 6.498260 6 7 8 9 10 6 H 0.000000 7 H 4.273377 0.000000 8 H 4.890193 2.468418 0.000000 9 C 2.214658 4.007881 3.539167 0.000000 10 H 2.486399 4.924482 4.215226 1.095506 0.000000 11 H 2.574569 4.525655 4.218585 1.098917 1.748520 12 C 3.539176 3.490746 2.214671 1.558424 2.211865 13 H 4.215197 4.284254 2.486384 2.211873 2.369204 14 H 4.218628 3.847056 2.574658 2.183272 2.909939 15 C 3.767726 3.492773 2.721107 3.205585 3.326572 16 H 4.482182 3.172125 2.633061 4.061604 4.334696 17 C 2.720972 3.956626 3.767714 2.847952 2.788410 18 H 2.633202 4.093690 4.482265 3.507790 3.523616 19 O 4.622452 4.654397 3.184165 3.612428 3.418697 20 O 3.184152 5.232319 4.622480 3.077554 2.499500 21 C 4.282585 5.544849 4.282603 3.429465 2.822758 22 H 4.363996 5.832365 4.363977 3.083356 2.340800 23 H 5.192211 6.498226 5.192216 4.497551 3.798175 11 12 13 14 15 11 H 0.000000 12 C 2.183275 0.000000 13 H 2.910026 1.095512 0.000000 14 H 2.283755 1.098920 1.748516 0.000000 15 C 4.284879 2.848075 2.788421 3.897283 0.000000 16 H 5.092267 3.507677 3.523448 4.448289 1.077266 17 C 3.897129 3.205521 3.326454 4.284827 1.388832 18 H 4.448365 4.061720 4.334691 5.092428 2.212914 19 O 4.666696 3.077562 2.499429 4.066228 1.392956 20 O 4.066233 3.612431 3.418622 4.666673 2.264774 21 C 4.424579 3.429464 2.822685 4.424531 2.263558 22 H 3.924489 3.083333 2.340718 3.924389 2.943763 23 H 5.463758 4.497543 3.798093 5.463696 3.065782 16 17 18 19 20 16 H 0.000000 17 C 2.212980 0.000000 18 H 2.690476 1.077278 0.000000 19 O 2.082287 2.264808 3.242414 0.000000 20 O 3.242483 1.393005 2.082276 2.296091 0.000000 21 C 3.210269 2.263597 3.210218 1.424948 1.424934 22 H 3.938903 2.943776 3.938912 2.075168 2.075177 23 H 3.852284 3.065856 3.852204 2.072347 2.072352 21 22 23 21 C 0.000000 22 H 1.098724 0.000000 23 H 1.098095 1.799553 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 1.193964 -1.364925 0.079507 2 6 0 2.110579 -0.704081 -0.723596 3 6 0 2.110580 0.703970 -0.723662 4 6 0 1.194113 1.364941 0.079458 5 1 0 2.650978 -1.244280 -1.498565 6 1 0 1.088996 -2.445102 -0.011467 7 1 0 2.650967 1.244091 -1.498697 8 1 0 1.089056 2.445091 -0.011714 9 6 0 0.787424 -0.779142 1.416237 10 1 0 -0.186838 -1.184514 1.710550 11 1 0 1.499547 -1.141783 2.170552 12 6 0 0.787429 0.779282 1.416176 13 1 0 -0.186866 1.184690 1.710354 14 1 0 1.499460 1.141972 2.170559 15 6 0 -0.758207 0.694351 -0.974499 16 1 0 -0.505674 1.345162 -1.794971 17 6 0 -0.758124 -0.694481 -0.974358 18 1 0 -0.505857 -1.345314 -1.794909 19 8 0 -1.813689 1.148049 -0.186816 20 8 0 -1.813721 -1.148042 -0.186665 21 6 0 -2.400347 0.000043 0.420136 22 1 0 -2.194673 0.000127 1.499437 23 1 0 -3.484276 0.000059 0.244322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093614 1.0139497 0.9497372 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 650.6378819789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000249 -0.002112 0.000061 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665590 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000360055 -0.000050048 -0.000022664 2 6 0.000048018 0.000065723 0.000007631 3 6 0.000031973 -0.000063114 0.000005943 4 6 -0.000344295 0.000042466 -0.000029034 5 1 -0.000015502 0.000007649 0.000024262 6 1 0.000037800 -0.000006579 0.000008927 7 1 -0.000016300 -0.000006961 0.000025103 8 1 0.000031537 0.000005581 0.000013734 9 6 -0.000000199 -0.000013400 0.000012254 10 1 0.000011037 -0.000088583 0.000077622 11 1 -0.000023763 -0.000003313 -0.000047886 12 6 0.000000445 0.000014478 0.000017931 13 1 0.000008031 0.000089534 0.000075888 14 1 -0.000023288 0.000003039 -0.000048533 15 6 0.000269504 0.000245137 0.000059312 16 1 -0.000047738 -0.000006483 0.000043222 17 6 0.000295710 -0.000243350 0.000047011 18 1 -0.000055202 0.000006842 0.000049217 19 8 0.000166456 0.000156894 0.000206311 20 8 0.000159904 -0.000156888 0.000209581 21 6 0.000089805 0.000000324 -0.000596737 22 1 -0.000193994 0.000000025 -0.000110340 23 1 -0.000069883 0.000001029 -0.000028755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596737 RMS 0.000132322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321563 RMS 0.000061695 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01401 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 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 --- 0.08227 0.08327 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15475 0.16217 Eigenvalues --- 0.16905 0.18874 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27568 0.28223 0.29808 0.30386 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35182 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40699 0.40966 0.43196 Eigenvectors required to have negative eigenvalues: R11 R4 D77 D79 D82 1 0.56378 0.56294 -0.17303 0.17296 0.14705 D86 R20 D75 D73 D30 1 -0.14695 -0.13294 -0.11396 0.11388 -0.10525 RFO step: Lambda0=2.377100435D-06 Lambda=-7.95780357D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186553 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61976 -0.00007 0.00000 0.00034 0.00034 2.62010 R2 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R3 2.86296 -0.00004 0.00000 0.00021 0.00021 2.86317 R4 4.37943 0.00024 0.00000 -0.00115 -0.00115 4.37828 R5 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R6 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R7 2.61971 -0.00006 0.00000 0.00051 0.00051 2.62021 R8 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R9 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R10 2.86292 -0.00003 0.00000 0.00033 0.00033 2.86325 R11 4.37996 0.00024 0.00000 -0.00361 -0.00361 4.37635 R12 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R13 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42347 0.00003 0.00000 0.01157 0.01158 4.43505 R16 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R17 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R18 4.42332 0.00003 0.00000 0.01172 0.01173 4.43504 R19 2.03574 -0.00002 0.00000 0.00006 0.00006 2.03579 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63231 -0.00001 0.00000 -0.00003 -0.00003 2.63228 R22 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R23 2.63240 -0.00001 0.00000 -0.00031 -0.00031 2.63208 R24 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69160 R25 2.69274 -0.00032 0.00000 -0.00107 -0.00108 2.69166 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.08075 -0.00001 0.00000 0.00001 0.00001 2.08075 A2 2.09931 0.00002 0.00000 -0.00019 -0.00020 2.09911 A3 1.72703 0.00007 0.00000 0.00020 0.00020 1.72723 A4 2.01677 -0.00001 0.00000 -0.00034 -0.00034 2.01643 A5 1.73935 -0.00002 0.00000 0.00041 0.00040 1.73976 A6 1.63418 -0.00006 0.00000 0.00059 0.00059 1.63477 A7 2.06771 -0.00002 0.00000 -0.00013 -0.00013 2.06759 A8 2.09927 0.00000 0.00000 0.00005 0.00005 2.09932 A9 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A10 2.06777 -0.00002 0.00000 -0.00032 -0.00032 2.06745 A11 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A12 2.09925 0.00001 0.00000 0.00013 0.00013 2.09938 A13 2.08078 -0.00001 0.00000 -0.00010 -0.00010 2.08068 A14 2.09938 0.00002 0.00000 -0.00046 -0.00046 2.09892 A15 1.72690 0.00007 0.00000 0.00071 0.00071 1.72761 A16 2.01682 -0.00001 0.00000 -0.00047 -0.00047 2.01634 A17 1.73922 -0.00002 0.00000 0.00052 0.00052 1.73974 A18 1.63410 -0.00007 0.00000 0.00110 0.00110 1.63520 A19 1.90987 0.00000 0.00000 0.00061 0.00062 1.91048 A20 1.87985 -0.00001 0.00000 -0.00016 -0.00016 1.87969 A21 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A22 1.84397 0.00003 0.00000 0.00033 0.00034 1.84430 A23 1.94985 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A24 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A25 2.15475 0.00002 0.00000 0.00113 0.00112 2.15587 A26 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A27 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A28 1.87987 -0.00001 0.00000 -0.00025 -0.00025 1.87962 A29 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A30 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A31 1.84395 0.00003 0.00000 0.00040 0.00040 1.84435 A32 2.15482 0.00002 0.00000 0.00096 0.00096 2.15578 A33 1.54488 -0.00007 0.00000 0.00011 0.00011 1.54498 A34 1.86422 -0.00001 0.00000 0.00025 0.00025 1.86447 A35 1.86177 0.00011 0.00000 0.00310 0.00310 1.86487 A36 2.21955 0.00003 0.00000 -0.00124 -0.00124 2.21831 A37 1.99494 -0.00001 0.00000 -0.00030 -0.00030 1.99463 A38 1.90255 -0.00002 0.00000 -0.00040 -0.00041 1.90214 A39 1.86439 -0.00002 0.00000 -0.00035 -0.00035 1.86404 A40 1.54514 -0.00007 0.00000 -0.00076 -0.00076 1.54438 A41 1.86186 0.00011 0.00000 0.00293 0.00293 1.86478 A42 2.21941 0.00003 0.00000 -0.00079 -0.00079 2.21862 A43 1.90245 -0.00002 0.00000 -0.00012 -0.00012 1.90234 A44 1.99484 -0.00001 0.00000 -0.00001 -0.00001 1.99483 A45 1.86546 -0.00006 0.00000 0.00001 0.00002 1.86547 A46 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86544 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91908 -0.00013 0.00000 -0.00106 -0.00106 1.91802 A49 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A50 1.91911 -0.00013 0.00000 -0.00115 -0.00115 1.91796 A51 1.91581 -0.00001 0.00000 0.00034 0.00034 1.91615 A52 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A53 1.06126 -0.00005 0.00000 -0.00402 -0.00401 1.05725 A54 1.82257 0.00011 0.00000 0.00107 0.00106 1.82363 A55 1.82257 0.00011 0.00000 0.00115 0.00114 1.82371 D1 2.99628 0.00000 0.00000 0.00044 0.00044 2.99672 D2 0.09841 -0.00001 0.00000 -0.00053 -0.00053 0.09788 D3 -0.59891 0.00001 0.00000 -0.00095 -0.00095 -0.59986 D4 2.78641 0.00000 0.00000 -0.00192 -0.00192 2.78449 D5 1.13889 -0.00002 0.00000 -0.00017 -0.00017 1.13872 D6 -1.75898 -0.00003 0.00000 -0.00114 -0.00114 -1.76012 D7 2.74863 -0.00001 0.00000 0.00007 0.00006 2.74869 D8 -1.53812 0.00002 0.00000 0.00069 0.00069 -1.53743 D9 0.56728 0.00000 0.00000 0.00078 0.00078 0.56806 D10 -0.83072 0.00000 0.00000 -0.00119 -0.00120 -0.83191 D11 1.16572 0.00003 0.00000 -0.00057 -0.00057 1.16515 D12 -3.01207 0.00001 0.00000 -0.00048 -0.00048 -3.01255 D13 0.95848 -0.00006 0.00000 -0.00050 -0.00050 0.95798 D14 2.95492 -0.00003 0.00000 0.00012 0.00012 2.95504 D15 -1.22287 -0.00005 0.00000 0.00022 0.00022 -1.22266 D16 -0.98630 0.00000 0.00000 -0.00003 -0.00003 -0.98633 D17 1.25776 0.00000 0.00000 -0.00122 -0.00122 1.25654 D18 -3.01902 -0.00002 0.00000 -0.00115 -0.00115 -3.02017 D19 -3.11341 -0.00001 0.00000 -0.00021 -0.00021 -3.11362 D20 -0.86935 -0.00001 0.00000 -0.00141 -0.00141 -0.87076 D21 1.13706 -0.00003 0.00000 -0.00134 -0.00134 1.13572 D22 1.13309 0.00002 0.00000 -0.00006 -0.00006 1.13303 D23 -2.90604 0.00002 0.00000 -0.00125 -0.00125 -2.90729 D24 -0.89963 0.00000 0.00000 -0.00118 -0.00118 -0.90081 D25 0.00013 0.00000 0.00000 -0.00037 -0.00037 -0.00024 D26 -2.89915 -0.00001 0.00000 -0.00094 -0.00094 -2.90010 D27 2.89930 0.00001 0.00000 0.00056 0.00056 2.89986 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -2.99613 0.00000 0.00000 -0.00090 -0.00090 -2.99703 D30 0.59867 -0.00001 0.00000 0.00176 0.00176 0.60043 D31 -1.13897 0.00002 0.00000 0.00013 0.00013 -1.13884 D32 -0.09815 0.00001 0.00000 -0.00030 -0.00030 -0.09845 D33 -2.78653 0.00000 0.00000 0.00236 0.00236 -2.78418 D34 1.75901 0.00003 0.00000 0.00073 0.00073 1.75974 D35 -0.56705 0.00000 0.00000 -0.00181 -0.00181 -0.56886 D36 -2.74840 0.00001 0.00000 -0.00109 -0.00109 -2.74949 D37 1.53835 -0.00002 0.00000 -0.00173 -0.00173 1.53662 D38 3.01193 -0.00001 0.00000 0.00066 0.00066 3.01259 D39 0.83058 0.00001 0.00000 0.00138 0.00139 0.83197 D40 -1.16585 -0.00002 0.00000 0.00074 0.00074 -1.16512 D41 1.22292 0.00005 0.00000 -0.00039 -0.00039 1.22253 D42 -0.95844 0.00006 0.00000 0.00033 0.00033 -0.95810 D43 -2.95487 0.00003 0.00000 -0.00032 -0.00031 -2.95518 D44 -1.25773 0.00000 0.00000 0.00131 0.00131 -1.25642 D45 0.98634 0.00000 0.00000 0.00008 0.00008 0.98642 D46 3.01904 0.00002 0.00000 0.00124 0.00124 3.02028 D47 0.86934 0.00001 0.00000 0.00157 0.00157 0.87091 D48 3.11341 0.00001 0.00000 0.00034 0.00034 3.11375 D49 -1.13708 0.00003 0.00000 0.00150 0.00150 -1.13557 D50 2.90604 -0.00002 0.00000 0.00141 0.00141 2.90744 D51 -1.13308 -0.00002 0.00000 0.00018 0.00018 -1.13290 D52 0.89962 0.00000 0.00000 0.00134 0.00135 0.90096 D53 -1.77935 0.00005 0.00000 0.00500 0.00500 -1.77435 D54 2.48439 0.00004 0.00000 0.00471 0.00471 2.48910 D55 0.41235 0.00004 0.00000 0.00464 0.00464 0.41699 D56 -0.00011 0.00000 0.00000 0.00054 0.00054 0.00043 D57 2.15928 -0.00001 0.00000 0.00060 0.00060 2.15988 D58 -2.08984 0.00001 0.00000 0.00077 0.00077 -2.08907 D59 -2.15950 0.00001 0.00000 0.00048 0.00048 -2.15902 D60 -0.00011 0.00000 0.00000 0.00054 0.00054 0.00043 D61 2.03396 0.00002 0.00000 0.00071 0.00071 2.03466 D62 2.08960 -0.00001 0.00000 0.00039 0.00039 2.09000 D63 -2.03419 -0.00002 0.00000 0.00045 0.00045 -2.03374 D64 -0.00013 0.00000 0.00000 0.00062 0.00062 0.00049 D65 -0.44630 -0.00004 0.00000 -0.00493 -0.00493 -0.45123 D66 1.27601 0.00002 0.00000 -0.00487 -0.00487 1.27114 D67 1.77948 -0.00005 0.00000 -0.00579 -0.00579 1.77369 D68 -0.41221 -0.00004 0.00000 -0.00545 -0.00545 -0.41766 D69 -2.48424 -0.00004 0.00000 -0.00558 -0.00557 -2.48981 D70 0.44624 0.00004 0.00000 0.00529 0.00529 0.45153 D71 -1.27607 -0.00002 0.00000 0.00536 0.00536 -1.27070 D72 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D73 -1.76763 0.00010 0.00000 0.00167 0.00167 -1.76596 D74 2.00553 0.00011 0.00000 0.00318 0.00318 2.00871 D75 1.76715 -0.00010 0.00000 -0.00022 -0.00022 1.76693 D76 -0.00046 0.00000 0.00000 0.00145 0.00145 0.00099 D77 -2.51048 0.00001 0.00000 0.00296 0.00296 -2.50752 D78 -2.00543 -0.00011 0.00000 -0.00355 -0.00355 -2.00898 D79 2.51015 -0.00001 0.00000 -0.00189 -0.00188 2.50827 D80 0.00013 0.00000 0.00000 -0.00037 -0.00037 -0.00025 D81 -1.90753 -0.00008 0.00000 -0.00184 -0.00184 -1.90938 D82 2.69912 -0.00005 0.00000 -0.00337 -0.00337 2.69575 D83 0.09946 -0.00005 0.00000 -0.00014 -0.00014 0.09932 D84 1.90754 0.00008 0.00000 0.00180 0.00180 1.90933 D85 -0.09966 0.00005 0.00000 0.00073 0.00073 -0.09892 D86 -2.69880 0.00004 0.00000 0.00234 0.00234 -2.69647 D87 -0.15928 0.00006 0.00000 0.00050 0.00050 -0.15878 D88 1.92806 -0.00007 0.00000 -0.00109 -0.00109 1.92697 D89 -2.24079 -0.00002 0.00000 -0.00053 -0.00053 -2.24132 D90 0.15936 -0.00006 0.00000 -0.00073 -0.00073 0.15863 D91 -1.92796 0.00007 0.00000 0.00080 0.00080 -1.92717 D92 2.24085 0.00002 0.00000 0.00035 0.00035 2.24120 D93 -1.57956 -0.00002 0.00000 0.00221 0.00221 -1.57735 D94 -0.47988 -0.00003 0.00000 -0.00164 -0.00163 -0.48151 D95 0.47985 0.00003 0.00000 0.00170 0.00170 0.48155 D96 1.57953 0.00001 0.00000 -0.00215 -0.00215 1.57738 D97 2.59176 0.00001 0.00000 0.00188 0.00188 2.59364 D98 -2.59174 -0.00001 0.00000 -0.00197 -0.00197 -2.59371 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009761 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.790271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177260 1.364466 0.115267 2 6 0 -2.119163 0.702512 -0.657398 3 6 0 -2.118517 -0.705277 -0.656109 4 6 0 -1.175709 -1.364812 0.117628 5 1 0 -2.685111 1.241983 -1.414419 6 1 0 -1.075950 2.444652 0.020309 7 1 0 -2.683957 -1.246671 -1.412128 8 1 0 -1.073577 -2.445117 0.024882 9 6 0 -0.728703 0.780360 1.439357 10 1 0 0.254488 1.185535 1.702706 11 1 0 -1.416975 1.143764 2.215091 12 6 0 -0.728138 -0.777833 1.440830 13 1 0 0.255225 -1.181781 1.705369 14 1 0 -1.416519 -1.140281 2.216904 15 6 0 0.740106 -0.695349 -0.998033 16 1 0 0.461073 -1.346103 -1.809960 17 6 0 0.739885 0.693841 -0.999535 18 1 0 0.459913 1.343002 -1.812382 19 8 0 1.823100 -1.147508 -0.247724 20 8 0 1.822396 1.148193 -0.250045 21 6 0 2.430321 0.001101 0.335977 22 1 0 2.261654 0.002183 1.421603 23 1 0 3.507357 0.001240 0.122408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386497 0.000000 3 C 2.401004 1.407790 0.000000 4 C 2.729279 2.400958 1.386558 0.000000 5 H 2.151407 1.088304 2.165153 3.379474 0.000000 6 H 1.089075 2.140709 3.386229 3.812013 2.468655 7 H 3.379512 2.165161 1.088299 2.151493 2.488655 8 H 3.812065 3.386196 2.140722 1.089079 4.273563 9 C 1.515123 2.517105 2.920561 2.559012 3.490653 10 H 2.145200 3.381955 3.843219 3.325990 4.284961 11 H 2.124955 2.989810 3.486388 3.278797 3.845927 12 C 2.558959 2.920433 2.517056 1.515165 4.007723 13 H 3.326231 3.843299 3.382054 2.145226 4.924762 14 H 3.278395 3.485858 2.989353 2.124938 4.524490 15 C 3.026312 3.200853 2.879016 2.315865 3.957113 16 H 3.706457 3.490393 2.897640 2.528835 4.093057 17 C 2.316887 2.879459 3.200927 3.025824 3.493305 18 H 2.529155 2.897559 3.490088 3.705733 3.171711 19 O 3.929877 4.373996 3.987317 3.028789 5.234005 20 O 3.029549 3.987538 4.373904 3.929251 4.656413 21 C 3.862916 4.709201 4.709048 3.862234 5.547190 22 H 3.922812 4.899414 4.899314 3.922306 5.835289 23 H 4.878942 5.723426 5.723261 4.878241 6.499841 6 7 8 9 10 6 H 0.000000 7 H 4.273574 0.000000 8 H 4.889772 2.468723 0.000000 9 C 2.214531 4.007847 3.538839 0.000000 10 H 2.487147 4.924660 4.214319 1.095529 0.000000 11 H 2.574039 4.525057 4.218413 1.098883 1.748734 12 C 3.538823 3.490617 2.214514 1.558194 2.211097 13 H 4.214555 4.285066 2.487121 2.211080 2.367318 14 H 4.218146 3.845464 2.573940 2.183238 2.909653 15 C 3.767583 3.492798 2.719833 3.205617 3.326792 16 H 4.481312 3.171652 2.632419 4.061462 4.334824 17 C 2.720786 3.957084 3.767112 2.848232 2.789172 18 H 2.632730 4.092740 4.480734 3.507589 3.524605 19 O 4.623845 4.656097 3.185725 3.615884 3.421668 20 O 3.186583 5.233835 4.623216 3.081800 2.504590 21 C 4.285385 5.546950 4.284632 3.435714 2.829326 22 H 4.366792 5.835129 4.366219 3.090001 2.346925 23 H 5.194939 6.499573 5.194144 4.503953 3.805399 11 12 13 14 15 11 H 0.000000 12 C 2.183234 0.000000 13 H 2.909335 1.095518 0.000000 14 H 2.284045 1.098875 1.748748 0.000000 15 C 4.284799 2.847911 2.789285 3.896770 0.000000 16 H 5.091909 3.507819 3.525183 4.447848 1.077296 17 C 3.897216 3.205667 3.327065 4.284805 1.389191 18 H 4.447802 4.061133 4.334859 5.091447 2.212814 19 O 4.670490 3.081671 2.504792 4.070575 1.392942 20 O 4.070681 3.615780 3.421761 4.670495 2.264836 21 C 4.431528 3.435594 2.829397 4.431571 2.263063 22 H 3.932574 3.089927 2.346923 3.932770 2.942158 23 H 5.471173 4.503845 3.805479 5.471246 3.065666 16 17 18 19 20 16 H 0.000000 17 C 2.212668 0.000000 18 H 2.689106 1.077272 0.000000 19 O 2.082100 2.264760 3.241770 0.000000 20 O 3.241612 1.392839 2.082116 2.295702 0.000000 21 C 3.209041 2.262975 3.209152 1.424333 1.424365 22 H 3.937380 2.942121 3.937350 2.073829 2.073811 23 H 3.850874 3.065511 3.851059 2.072038 2.072032 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.098006 1.799912 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 1.194717 -1.364659 0.078208 2 6 0 2.110342 -0.703396 -0.725991 3 6 0 2.110051 0.704394 -0.725534 4 6 0 1.193850 1.364620 0.078965 5 1 0 2.650482 -1.243457 -1.501226 6 1 0 1.090042 -2.444878 -0.012645 7 1 0 2.649956 1.245198 -1.500407 8 1 0 1.088906 2.444894 -0.010962 9 6 0 0.790917 -0.779652 1.416233 10 1 0 -0.182985 -1.184432 1.712631 11 1 0 1.504720 -1.142758 2.168685 12 6 0 0.790747 0.778541 1.416779 13 1 0 -0.183109 1.182885 1.713881 14 1 0 1.504830 1.141287 2.169127 15 6 0 -0.758427 0.694951 -0.971457 16 1 0 -0.506618 1.345152 -1.792674 17 6 0 -0.758564 -0.694239 -0.972122 18 1 0 -0.506135 -1.343954 -1.793502 19 8 0 -1.815568 1.147821 -0.185548 20 8 0 -1.815450 -1.147881 -0.186499 21 6 0 -2.403139 -0.000291 0.418872 22 1 0 -2.198183 -0.000764 1.498235 23 1 0 -3.486728 -0.000299 0.241519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100662 1.0129545 0.9488510 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 650.5599624637 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 -0.000347 -0.000051 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668678 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000088482 -0.000007061 0.000019668 2 6 0.000021568 0.000051044 0.000001139 3 6 0.000045106 -0.000054448 0.000008531 4 6 -0.000119185 0.000013581 0.000026642 5 1 -0.000005265 0.000003993 0.000008576 6 1 0.000024219 -0.000005087 -0.000012009 7 1 -0.000004417 -0.000004832 0.000007541 8 1 0.000032167 0.000006528 -0.000016310 9 6 0.000005765 0.000001335 -0.000030537 10 1 -0.000005330 -0.000010426 0.000044982 11 1 -0.000011531 0.000000048 -0.000006633 12 6 0.000006589 -0.000003303 -0.000040716 13 1 -0.000000940 0.000009985 0.000048330 14 1 -0.000012506 -0.000000735 -0.000006016 15 6 0.000075461 0.000133073 -0.000041971 16 1 -0.000028220 -0.000017724 0.000036320 17 6 0.000032434 -0.000128777 -0.000027424 18 1 -0.000018535 0.000017945 0.000027324 19 8 -0.000015987 -0.000070853 -0.000018211 20 8 -0.000008503 0.000069349 -0.000021964 21 6 0.000095689 -0.000001719 -0.000003070 22 1 -0.000016955 -0.000000287 0.000010687 23 1 -0.000003143 -0.000001627 -0.000014880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133073 RMS 0.000039862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049851 RMS 0.000012986 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 --- -0.04021 0.00057 0.00105 0.00209 0.00370 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08323 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15476 0.16190 Eigenvalues --- 0.16905 0.18891 0.23025 0.23903 0.25514 Eigenvalues --- 0.26022 0.27564 0.28223 0.29800 0.30386 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40699 0.40973 0.43191 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D77 D86 1 0.57034 0.56290 0.17101 -0.16749 -0.14776 D82 R20 D73 D75 D3 1 0.14445 -0.13203 0.12019 -0.11543 0.10591 RFO step: Lambda0=2.250457415D-07 Lambda=-1.14352497D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142396 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62010 -0.00003 0.00000 0.00046 0.00046 2.62056 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R3 2.86317 -0.00001 0.00000 0.00015 0.00015 2.86332 R4 4.37828 0.00004 0.00000 -0.00628 -0.00628 4.37200 R5 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66028 R6 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05656 R7 2.62021 -0.00005 0.00000 -0.00013 -0.00013 2.62009 R8 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R9 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R10 2.86325 -0.00001 0.00000 -0.00027 -0.00027 2.86298 R11 4.37635 0.00005 0.00000 0.00315 0.00315 4.37950 R12 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R13 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07657 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43505 0.00002 0.00000 0.00980 0.00981 4.44485 R16 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R17 2.07657 0.00000 0.00000 0.00006 0.00006 2.07664 R18 4.43504 0.00001 0.00000 0.00958 0.00958 4.44463 R19 2.03579 -0.00001 0.00000 -0.00014 -0.00014 2.03566 R20 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R21 2.63228 0.00002 0.00000 -0.00046 -0.00046 2.63182 R22 2.03575 -0.00001 0.00000 0.00009 0.00009 2.03584 R23 2.63208 0.00002 0.00000 0.00055 0.00055 2.63264 R24 2.69160 0.00003 0.00000 0.00049 0.00049 2.69209 R25 2.69166 0.00004 0.00000 0.00017 0.00017 2.69183 R26 2.07615 0.00005 0.00000 -0.00001 -0.00001 2.07614 R27 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A1 2.08075 0.00000 0.00000 -0.00003 -0.00003 2.08072 A2 2.09911 0.00000 0.00000 -0.00083 -0.00083 2.09828 A3 1.72723 0.00000 0.00000 0.00088 0.00088 1.72811 A4 2.01643 0.00000 0.00000 -0.00020 -0.00020 2.01623 A5 1.73976 -0.00001 0.00000 -0.00043 -0.00043 1.73933 A6 1.63477 0.00000 0.00000 0.00194 0.00194 1.63672 A7 2.06759 -0.00001 0.00000 -0.00046 -0.00046 2.06713 A8 2.09932 0.00000 0.00000 0.00020 0.00020 2.09951 A9 2.09044 0.00001 0.00000 0.00013 0.00013 2.09058 A10 2.06745 0.00000 0.00000 0.00024 0.00024 2.06769 A11 2.09047 0.00000 0.00000 0.00003 0.00003 2.09049 A12 2.09938 0.00000 0.00000 -0.00011 -0.00011 2.09926 A13 2.08068 0.00000 0.00000 0.00032 0.00032 2.08100 A14 2.09892 0.00001 0.00000 0.00016 0.00016 2.09908 A15 1.72761 0.00000 0.00000 -0.00101 -0.00101 1.72660 A16 2.01634 0.00000 0.00000 0.00025 0.00025 2.01660 A17 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A18 1.63520 0.00000 0.00000 -0.00013 -0.00013 1.63507 A19 1.91048 0.00001 0.00000 0.00064 0.00065 1.91113 A20 1.87969 -0.00001 0.00000 -0.00044 -0.00044 1.87925 A21 1.96758 0.00000 0.00000 0.00000 0.00000 1.96758 A22 1.84430 0.00000 0.00000 0.00003 0.00003 1.84433 A23 1.94904 -0.00001 0.00000 -0.00019 -0.00019 1.94885 A24 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90731 A25 2.15587 0.00001 0.00000 -0.00011 -0.00012 2.15575 A26 1.96760 0.00000 0.00000 -0.00011 -0.00011 1.96748 A27 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A28 1.87962 -0.00001 0.00000 -0.00009 -0.00009 1.87954 A29 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A30 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A31 1.84435 0.00000 0.00000 -0.00020 -0.00020 1.84415 A32 2.15578 0.00001 0.00000 0.00043 0.00043 2.15621 A33 1.54498 -0.00002 0.00000 -0.00207 -0.00207 1.54291 A34 1.86447 0.00000 0.00000 -0.00100 -0.00100 1.86347 A35 1.86487 0.00000 0.00000 0.00045 0.00045 1.86532 A36 2.21831 0.00001 0.00000 0.00076 0.00075 2.21907 A37 1.99463 -0.00002 0.00000 0.00032 0.00032 1.99496 A38 1.90214 0.00002 0.00000 0.00061 0.00061 1.90275 A39 1.86404 0.00000 0.00000 0.00111 0.00111 1.86515 A40 1.54438 -0.00002 0.00000 0.00104 0.00104 1.54542 A41 1.86478 0.00000 0.00000 0.00096 0.00096 1.86574 A42 2.21862 0.00001 0.00000 -0.00083 -0.00083 2.21779 A43 1.90234 0.00001 0.00000 -0.00041 -0.00041 1.90193 A44 1.99483 -0.00002 0.00000 -0.00068 -0.00068 1.99414 A45 1.86547 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A46 1.86544 -0.00001 0.00000 0.00012 0.00012 1.86556 A47 1.87431 0.00000 0.00000 0.00002 0.00002 1.87433 A48 1.91802 -0.00001 0.00000 -0.00026 -0.00026 1.91777 A49 1.91619 0.00000 0.00000 -0.00014 -0.00014 1.91605 A50 1.91796 -0.00001 0.00000 0.00006 0.00006 1.91802 A51 1.91615 0.00000 0.00000 0.00011 0.00011 1.91625 A52 1.92068 0.00002 0.00000 0.00020 0.00020 1.92088 A53 1.05725 -0.00001 0.00000 -0.00272 -0.00272 1.05452 A54 1.82363 0.00001 0.00000 -0.00019 -0.00019 1.82344 A55 1.82371 0.00001 0.00000 -0.00065 -0.00066 1.82306 D1 2.99672 -0.00001 0.00000 0.00028 0.00028 2.99700 D2 0.09788 -0.00001 0.00000 0.00086 0.00086 0.09875 D3 -0.59986 0.00000 0.00000 -0.00238 -0.00238 -0.60224 D4 2.78449 0.00000 0.00000 -0.00180 -0.00180 2.78269 D5 1.13872 0.00000 0.00000 0.00025 0.00025 1.13897 D6 -1.76012 0.00000 0.00000 0.00083 0.00083 -1.75928 D7 2.74869 0.00000 0.00000 0.00314 0.00314 2.75183 D8 -1.53743 0.00000 0.00000 0.00327 0.00327 -1.53415 D9 0.56806 0.00000 0.00000 0.00289 0.00289 0.57096 D10 -0.83191 0.00001 0.00000 0.00062 0.00062 -0.83130 D11 1.16515 0.00001 0.00000 0.00076 0.00076 1.16590 D12 -3.01255 0.00001 0.00000 0.00038 0.00038 -3.01217 D13 0.95798 0.00000 0.00000 0.00108 0.00108 0.95906 D14 2.95504 0.00000 0.00000 0.00122 0.00122 2.95626 D15 -1.22266 0.00000 0.00000 0.00084 0.00084 -1.22182 D16 -0.98633 0.00000 0.00000 -0.00034 -0.00035 -0.98667 D17 1.25654 0.00000 0.00000 -0.00062 -0.00062 1.25592 D18 -3.02017 -0.00002 0.00000 -0.00089 -0.00089 -3.02106 D19 -3.11362 0.00000 0.00000 -0.00044 -0.00045 -3.11407 D20 -0.87076 0.00001 0.00000 -0.00072 -0.00072 -0.87148 D21 1.13572 -0.00002 0.00000 -0.00099 -0.00099 1.13473 D22 1.13303 0.00000 0.00000 -0.00061 -0.00061 1.13242 D23 -2.90729 0.00000 0.00000 -0.00088 -0.00088 -2.90817 D24 -0.90081 -0.00002 0.00000 -0.00115 -0.00115 -0.90196 D25 -0.00024 0.00000 0.00000 0.00127 0.00127 0.00103 D26 -2.90010 0.00000 0.00000 0.00058 0.00058 -2.89952 D27 2.89986 0.00000 0.00000 0.00070 0.00070 2.90056 D28 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D29 -2.99703 0.00001 0.00000 0.00134 0.00134 -2.99569 D30 0.60043 0.00000 0.00000 -0.00053 -0.00053 0.59990 D31 -1.13884 0.00000 0.00000 0.00021 0.00021 -1.13863 D32 -0.09845 0.00001 0.00000 0.00206 0.00206 -0.09640 D33 -2.78418 0.00000 0.00000 0.00019 0.00019 -2.78399 D34 1.75974 0.00000 0.00000 0.00092 0.00092 1.76066 D35 -0.56886 0.00000 0.00000 0.00113 0.00112 -0.56774 D36 -2.74949 0.00000 0.00000 0.00089 0.00089 -2.74860 D37 1.53662 0.00000 0.00000 0.00083 0.00083 1.53745 D38 3.01259 -0.00001 0.00000 -0.00070 -0.00070 3.01190 D39 0.83197 -0.00001 0.00000 -0.00094 -0.00093 0.83103 D40 -1.16512 -0.00001 0.00000 -0.00099 -0.00099 -1.16610 D41 1.22253 0.00000 0.00000 -0.00011 -0.00011 1.22241 D42 -0.95810 0.00000 0.00000 -0.00035 -0.00035 -0.95845 D43 -2.95518 0.00000 0.00000 -0.00040 -0.00040 -2.95559 D44 -1.25642 0.00000 0.00000 0.00008 0.00008 -1.25634 D45 0.98642 0.00000 0.00000 -0.00008 -0.00008 0.98634 D46 3.02028 0.00002 0.00000 0.00036 0.00036 3.02064 D47 0.87091 -0.00001 0.00000 -0.00004 -0.00004 0.87087 D48 3.11375 0.00000 0.00000 -0.00020 -0.00019 3.11356 D49 -1.13557 0.00002 0.00000 0.00024 0.00024 -1.13533 D50 2.90744 -0.00001 0.00000 0.00012 0.00012 2.90756 D51 -1.13290 0.00000 0.00000 -0.00004 -0.00004 -1.13294 D52 0.90096 0.00002 0.00000 0.00039 0.00039 0.90136 D53 -1.77435 0.00001 0.00000 0.00508 0.00508 -1.76926 D54 2.48910 0.00001 0.00000 0.00527 0.00526 2.49437 D55 0.41699 0.00001 0.00000 0.00543 0.00543 0.42242 D56 0.00043 0.00000 0.00000 -0.00216 -0.00216 -0.00173 D57 2.15988 0.00001 0.00000 -0.00149 -0.00149 2.15839 D58 -2.08907 0.00001 0.00000 -0.00189 -0.00189 -2.09096 D59 -2.15902 -0.00001 0.00000 -0.00287 -0.00287 -2.16188 D60 0.00043 0.00000 0.00000 -0.00220 -0.00220 -0.00177 D61 2.03466 0.00000 0.00000 -0.00260 -0.00260 2.03207 D62 2.09000 -0.00001 0.00000 -0.00275 -0.00275 2.08724 D63 -2.03374 0.00000 0.00000 -0.00209 -0.00209 -2.03583 D64 0.00049 0.00000 0.00000 -0.00248 -0.00248 -0.00199 D65 -0.45123 -0.00001 0.00000 -0.00449 -0.00449 -0.45572 D66 1.27114 -0.00001 0.00000 -0.00563 -0.00563 1.26552 D67 1.77369 -0.00001 0.00000 -0.00183 -0.00183 1.77186 D68 -0.41766 -0.00001 0.00000 -0.00207 -0.00207 -0.41973 D69 -2.48981 -0.00001 0.00000 -0.00172 -0.00172 -2.49153 D70 0.45153 0.00001 0.00000 0.00300 0.00300 0.45453 D71 -1.27070 0.00001 0.00000 0.00334 0.00334 -1.26736 D72 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00008 D73 -1.76596 0.00002 0.00000 -0.00182 -0.00182 -1.76779 D74 2.00871 0.00001 0.00000 0.00161 0.00161 2.01031 D75 1.76693 -0.00002 0.00000 -0.00314 -0.00314 1.76379 D76 0.00099 -0.00001 0.00000 -0.00507 -0.00507 -0.00408 D77 -2.50752 -0.00002 0.00000 -0.00164 -0.00164 -2.50917 D78 -2.00898 0.00000 0.00000 -0.00020 -0.00020 -2.00918 D79 2.50827 0.00001 0.00000 -0.00213 -0.00213 2.50614 D80 -0.00025 0.00000 0.00000 0.00130 0.00130 0.00105 D81 -1.90938 -0.00001 0.00000 -0.00132 -0.00132 -1.91070 D82 2.69575 0.00002 0.00000 0.00074 0.00074 2.69649 D83 0.09932 0.00000 0.00000 -0.00195 -0.00195 0.09737 D84 1.90933 0.00001 0.00000 0.00146 0.00146 1.91079 D85 -0.09892 0.00000 0.00000 -0.00013 -0.00013 -0.09906 D86 -2.69647 -0.00002 0.00000 0.00289 0.00289 -2.69358 D87 -0.15878 0.00001 0.00000 0.00186 0.00186 -0.15692 D88 1.92697 -0.00002 0.00000 0.00181 0.00181 1.92878 D89 -2.24132 0.00001 0.00000 0.00180 0.00180 -2.23952 D90 0.15863 0.00000 0.00000 -0.00107 -0.00106 0.15756 D91 -1.92717 0.00002 0.00000 -0.00081 -0.00081 -1.92797 D92 2.24120 0.00000 0.00000 -0.00116 -0.00116 2.24004 D93 -1.57735 0.00001 0.00000 0.00148 0.00148 -1.57587 D94 -0.48151 0.00001 0.00000 -0.00150 -0.00149 -0.48301 D95 0.48155 -0.00001 0.00000 0.00140 0.00139 0.48294 D96 1.57738 -0.00001 0.00000 -0.00158 -0.00158 1.57580 D97 2.59364 0.00000 0.00000 0.00170 0.00170 2.59534 D98 -2.59371 0.00000 0.00000 -0.00128 -0.00128 -2.59499 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007522 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-4.592382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175521 1.363888 0.114599 2 6 0 -2.118422 0.702600 -0.657853 3 6 0 -2.118395 -0.705160 -0.656215 4 6 0 -1.176719 -1.365176 0.118371 5 1 0 -2.683954 1.242251 -1.415033 6 1 0 -1.073600 2.444034 0.019815 7 1 0 -2.683934 -1.246525 -1.412198 8 1 0 -1.074062 -2.445373 0.025139 9 6 0 -0.729925 0.779910 1.439837 10 1 0 0.252531 1.184940 1.706080 11 1 0 -1.420433 1.143312 2.213571 12 6 0 -0.729323 -0.778246 1.441492 13 1 0 0.253937 -1.182021 1.706863 14 1 0 -1.418039 -1.140496 2.217408 15 6 0 0.740593 -0.694921 -0.997704 16 1 0 0.459900 -1.346113 -1.808610 17 6 0 0.738990 0.694287 -0.998445 18 1 0 0.459818 1.342933 -1.812044 19 8 0 1.823712 -1.147138 -0.248060 20 8 0 1.822493 1.148865 -0.249984 21 6 0 2.432053 0.001761 0.334537 22 1 0 2.265634 0.002442 1.420506 23 1 0 3.508605 0.002045 0.118527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386739 0.000000 3 C 2.400859 1.407761 0.000000 4 C 2.729067 2.401047 1.386491 0.000000 5 H 2.151729 1.088287 2.165195 3.379609 0.000000 6 H 1.089077 2.140906 3.386154 3.811880 2.469071 7 H 3.379449 2.165162 1.088311 2.151376 2.488777 8 H 3.811662 3.386281 2.140844 1.089062 4.273688 9 C 1.515204 2.516785 2.920054 2.558767 3.490311 10 H 2.145732 3.382640 3.843723 3.326660 4.285740 11 H 2.124693 2.987724 3.484203 3.277464 3.843571 12 C 2.558999 2.920574 2.516990 1.515024 4.007833 13 H 3.325704 3.843406 3.382232 2.145607 4.924889 14 H 3.279110 3.486355 2.989603 2.124775 4.524892 15 C 3.024468 3.200396 2.879329 2.317532 3.956554 16 H 3.703706 3.488440 2.895935 2.528269 4.091252 17 C 2.313565 2.877651 3.200035 3.026320 3.491468 18 H 2.527197 2.896464 3.489671 3.706563 3.170340 19 O 3.928380 4.373772 3.987749 3.030578 5.233551 20 O 3.027746 3.987020 4.374132 3.930822 4.655548 21 C 3.862429 4.709867 4.710404 3.865034 5.547372 22 H 3.924344 4.902015 4.902365 3.926287 5.837450 23 H 4.878080 5.723371 5.723940 4.880733 6.499053 6 7 8 9 10 6 H 0.000000 7 H 4.273648 0.000000 8 H 4.889410 2.468778 0.000000 9 C 2.214472 4.007330 3.538679 0.000000 10 H 2.487455 4.925292 4.214805 1.095515 0.000000 11 H 2.573857 4.522605 4.217566 1.098876 1.748739 12 C 3.538755 3.490464 2.214545 1.558157 2.210915 13 H 4.213878 4.285299 2.487536 2.210986 2.366962 14 H 4.218639 3.845487 2.574309 2.183135 2.908593 15 C 3.765591 3.493345 2.720893 3.206112 3.329043 16 H 4.478836 3.170293 2.631358 4.060549 4.336159 17 C 2.717342 3.956558 3.767273 2.847852 2.791386 18 H 2.630494 4.092474 4.480991 3.508163 3.527765 19 O 4.621979 4.656605 3.187027 3.617122 3.424304 20 O 3.183962 5.234169 4.624312 3.083254 2.508439 21 C 4.284081 5.548210 4.286844 3.438795 2.833966 22 H 4.367356 5.838010 4.369486 3.094867 2.352114 23 H 5.193231 6.499968 5.196095 4.507334 3.810719 11 12 13 14 15 11 H 0.000000 12 C 2.183146 0.000000 13 H 2.909887 1.095562 0.000000 14 H 2.283813 1.098909 1.748681 0.000000 15 C 4.285023 2.849083 2.790839 3.898099 0.000000 16 H 5.090268 3.507119 3.525322 4.447218 1.077222 17 C 3.896380 3.205868 3.327838 4.284964 1.389209 18 H 4.447557 4.061890 4.335953 5.092175 2.212427 19 O 4.672287 3.083610 2.507416 4.072778 1.392700 20 O 4.072555 3.617542 3.423835 4.672285 2.264760 21 C 4.435714 3.439195 2.833516 4.435444 2.263022 22 H 3.939242 3.095106 2.351994 3.938376 2.942754 23 H 5.476049 4.507673 3.810208 5.475629 3.064901 16 17 18 19 20 16 H 0.000000 17 C 2.213027 0.000000 18 H 2.689048 1.077321 0.000000 19 O 2.082040 2.265072 3.241405 0.000000 20 O 3.242050 1.393132 2.081966 2.296004 0.000000 21 C 3.209242 2.263382 3.208779 1.424594 1.424456 22 H 3.937825 2.942893 3.937927 2.073871 2.073932 23 H 3.850453 3.065550 3.849700 2.072166 2.072189 21 22 23 21 C 0.000000 22 H 1.098647 0.000000 23 H 1.098008 1.800035 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 1.192392 -1.364453 0.079613 2 6 0 2.109040 -0.705789 -0.725971 3 6 0 2.110087 0.701971 -0.727763 4 6 0 1.195693 1.364611 0.076692 5 1 0 2.648185 -1.247719 -1.500570 6 1 0 1.086535 -2.444742 -0.009029 7 1 0 2.650062 1.241055 -1.503801 8 1 0 1.090714 2.444662 -0.015638 9 6 0 0.792405 -0.776922 1.417769 10 1 0 -0.180752 -1.180518 1.718152 11 1 0 1.508486 -1.139014 2.168532 12 6 0 0.792987 0.781233 1.415646 13 1 0 -0.180418 1.186439 1.713214 14 1 0 1.507876 1.144798 2.166882 15 6 0 -0.758842 0.693212 -0.972104 16 1 0 -0.505331 1.342221 -1.793644 17 6 0 -0.758269 -0.695995 -0.969514 18 1 0 -0.507311 -1.346825 -1.790527 19 8 0 -1.815594 1.148108 -0.187275 20 8 0 -1.816103 -1.147893 -0.183644 21 6 0 -2.404665 0.001107 0.418408 22 1 0 -2.201523 0.002911 1.498110 23 1 0 -3.487921 0.001170 0.239021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100635 1.0126526 0.9485859 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 650.5169022390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000934 -0.000198 0.000219 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668750 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 -0.000056631 -0.000025000 0.000018340 2 6 0.000051627 -0.000001859 0.000008493 3 6 -0.000053265 0.000018043 -0.000017185 4 6 0.000070670 -0.000008563 -0.000014450 5 1 0.000002353 0.000001018 -0.000003336 6 1 0.000016413 -0.000003257 -0.000015684 7 1 -0.000002065 0.000002542 0.000001572 8 1 -0.000018823 -0.000003303 0.000005561 9 6 -0.000004523 0.000010134 -0.000009441 10 1 0.000020540 0.000007665 -0.000004929 11 1 0.000001925 -0.000000916 0.000003066 12 6 -0.000007626 -0.000000687 0.000031991 13 1 0.000002023 -0.000004838 -0.000017613 14 1 0.000004825 0.000003496 -0.000000683 15 6 -0.000091443 -0.000031409 0.000042637 16 1 0.000023651 -0.000004032 -0.000019288 17 6 0.000094796 0.000017140 -0.000019672 18 1 -0.000021310 0.000004016 0.000020264 19 8 0.000032125 0.000054057 0.000008396 20 8 -0.000007017 -0.000047572 0.000023024 21 6 -0.000043193 0.000006504 -0.000038726 22 1 -0.000014277 -0.000000108 0.000002282 23 1 -0.000000774 0.000006928 -0.000004618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094796 RMS 0.000027452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048756 RMS 0.000008759 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 --- -0.03915 0.00070 0.00121 0.00214 0.00374 Eigenvalues --- 0.00509 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01980 0.02293 0.02353 0.02513 Eigenvalues --- 0.02900 0.03109 0.03312 0.03324 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06463 Eigenvalues --- 0.08227 0.08331 0.08875 0.09338 0.11186 Eigenvalues --- 0.11771 0.12151 0.12715 0.15479 0.16198 Eigenvalues --- 0.16906 0.18891 0.23008 0.23905 0.25519 Eigenvalues --- 0.26021 0.27563 0.28225 0.29802 0.30386 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40707 0.40972 0.43192 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D77 D86 1 0.57057 0.55940 0.17386 -0.16927 -0.15038 D82 R20 D73 D75 D3 1 0.14596 -0.13141 0.11911 -0.11335 0.10725 RFO step: Lambda0=5.907565239D-09 Lambda=-6.60797556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081220 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62056 -0.00003 0.00000 -0.00040 -0.00040 2.62016 R2 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R3 2.86332 -0.00001 0.00000 -0.00028 -0.00028 2.86304 R4 4.37200 0.00000 0.00000 0.00590 0.00590 4.37791 R5 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R6 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R7 2.62009 0.00004 0.00000 0.00039 0.00039 2.62048 R8 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R9 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86298 0.00001 0.00000 0.00027 0.00027 2.86325 R11 4.37950 -0.00002 0.00000 -0.00603 -0.00603 4.37347 R12 2.07022 0.00001 0.00000 0.00009 0.00009 2.07032 R13 2.07657 0.00000 0.00000 0.00005 0.00005 2.07663 R14 2.94449 0.00000 0.00000 0.00003 0.00002 2.94452 R15 4.44485 -0.00001 0.00000 0.00140 0.00140 4.44626 R16 2.07031 0.00000 0.00000 -0.00006 -0.00006 2.07025 R17 2.07664 0.00000 0.00000 -0.00006 -0.00006 2.07658 R18 4.44463 0.00000 0.00000 0.00124 0.00124 4.44586 R19 2.03566 0.00001 0.00000 0.00015 0.00015 2.03581 R20 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R21 2.63182 -0.00001 0.00000 0.00065 0.00065 2.63247 R22 2.03584 -0.00001 0.00000 -0.00016 -0.00016 2.03568 R23 2.63264 -0.00003 0.00000 -0.00070 -0.00070 2.63194 R24 2.69209 -0.00004 0.00000 -0.00029 -0.00029 2.69180 R25 2.69183 -0.00005 0.00000 0.00012 0.00012 2.69195 R26 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 R27 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 A1 2.08072 0.00000 0.00000 0.00023 0.00023 2.08095 A2 2.09828 0.00001 0.00000 0.00065 0.00064 2.09893 A3 1.72811 0.00000 0.00000 -0.00125 -0.00125 1.72686 A4 2.01623 0.00000 0.00000 0.00032 0.00032 2.01655 A5 1.73933 -0.00001 0.00000 -0.00023 -0.00023 1.73910 A6 1.63672 0.00000 0.00000 -0.00121 -0.00121 1.63551 A7 2.06713 0.00002 0.00000 0.00044 0.00044 2.06757 A8 2.09951 -0.00001 0.00000 -0.00020 -0.00020 2.09931 A9 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A10 2.06769 -0.00002 0.00000 -0.00046 -0.00046 2.06722 A11 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A12 2.09926 0.00001 0.00000 0.00020 0.00020 2.09946 A13 2.08100 0.00000 0.00000 -0.00026 -0.00026 2.08074 A14 2.09908 0.00000 0.00000 -0.00058 -0.00058 2.09849 A15 1.72660 0.00000 0.00000 0.00118 0.00118 1.72778 A16 2.01660 0.00000 0.00000 -0.00027 -0.00027 2.01632 A17 1.73924 0.00001 0.00000 0.00006 0.00006 1.73930 A18 1.63507 0.00000 0.00000 0.00128 0.00128 1.63635 A19 1.91113 0.00000 0.00000 0.00006 0.00006 1.91119 A20 1.87925 0.00000 0.00000 0.00019 0.00019 1.87944 A21 1.96758 0.00000 0.00000 -0.00008 -0.00008 1.96750 A22 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A23 1.94885 0.00000 0.00000 0.00004 0.00004 1.94889 A24 1.90731 0.00000 0.00000 -0.00006 -0.00006 1.90725 A25 2.15575 0.00000 0.00000 0.00031 0.00031 2.15606 A26 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A27 1.91113 -0.00001 0.00000 -0.00002 -0.00002 1.91111 A28 1.87954 0.00000 0.00000 -0.00019 -0.00019 1.87935 A29 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A30 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A31 1.84415 0.00000 0.00000 0.00014 0.00014 1.84429 A32 2.15621 -0.00001 0.00000 -0.00016 -0.00016 2.15605 A33 1.54291 0.00000 0.00000 0.00196 0.00196 1.54487 A34 1.86347 0.00001 0.00000 0.00137 0.00137 1.86483 A35 1.86532 0.00001 0.00000 0.00040 0.00040 1.86572 A36 2.21907 0.00000 0.00000 -0.00095 -0.00096 2.21811 A37 1.99496 0.00001 0.00000 -0.00067 -0.00067 1.99428 A38 1.90275 -0.00002 0.00000 -0.00071 -0.00071 1.90204 A39 1.86515 -0.00001 0.00000 -0.00137 -0.00137 1.86378 A40 1.54542 -0.00001 0.00000 -0.00214 -0.00214 1.54328 A41 1.86574 0.00000 0.00000 -0.00037 -0.00037 1.86538 A42 2.21779 0.00000 0.00000 0.00111 0.00110 2.21890 A43 1.90193 0.00000 0.00000 0.00068 0.00068 1.90260 A44 1.99414 0.00000 0.00000 0.00067 0.00066 1.99481 A45 1.86540 0.00001 0.00000 0.00017 0.00017 1.86558 A46 1.86556 0.00000 0.00000 -0.00009 -0.00009 1.86547 A47 1.87433 0.00001 0.00000 0.00003 0.00003 1.87437 A48 1.91777 0.00000 0.00000 0.00020 0.00020 1.91797 A49 1.91605 0.00000 0.00000 0.00016 0.00016 1.91621 A50 1.91802 0.00000 0.00000 -0.00023 -0.00023 1.91780 A51 1.91625 -0.00001 0.00000 -0.00017 -0.00017 1.91609 A52 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A53 1.05452 0.00001 0.00000 -0.00033 -0.00033 1.05420 A54 1.82344 0.00000 0.00000 -0.00049 -0.00049 1.82295 A55 1.82306 0.00000 0.00000 -0.00006 -0.00006 1.82300 D1 2.99700 0.00000 0.00000 -0.00115 -0.00115 2.99585 D2 0.09875 -0.00001 0.00000 -0.00199 -0.00199 0.09675 D3 -0.60224 0.00001 0.00000 0.00187 0.00187 -0.60037 D4 2.78269 0.00000 0.00000 0.00103 0.00103 2.78372 D5 1.13897 0.00001 0.00000 -0.00017 -0.00017 1.13881 D6 -1.75928 0.00000 0.00000 -0.00100 -0.00100 -1.76029 D7 2.75183 0.00000 0.00000 -0.00236 -0.00236 2.74947 D8 -1.53415 0.00000 0.00000 -0.00241 -0.00241 -1.53656 D9 0.57096 0.00000 0.00000 -0.00241 -0.00241 0.56855 D10 -0.83130 0.00001 0.00000 0.00053 0.00053 -0.83077 D11 1.16590 0.00001 0.00000 0.00048 0.00049 1.16639 D12 -3.01217 0.00001 0.00000 0.00048 0.00048 -3.01168 D13 0.95906 0.00000 0.00000 -0.00029 -0.00029 0.95877 D14 2.95626 0.00000 0.00000 -0.00033 -0.00033 2.95593 D15 -1.22182 0.00000 0.00000 -0.00033 -0.00033 -1.22215 D16 -0.98667 0.00000 0.00000 0.00020 0.00020 -0.98647 D17 1.25592 0.00000 0.00000 0.00031 0.00031 1.25623 D18 -3.02106 0.00000 0.00000 0.00027 0.00027 -3.02079 D19 -3.11407 0.00000 0.00000 0.00039 0.00039 -3.11367 D20 -0.87148 0.00000 0.00000 0.00050 0.00050 -0.87097 D21 1.13473 0.00000 0.00000 0.00047 0.00047 1.13520 D22 1.13242 0.00001 0.00000 0.00037 0.00037 1.13279 D23 -2.90817 0.00001 0.00000 0.00048 0.00048 -2.90769 D24 -0.90196 0.00001 0.00000 0.00045 0.00045 -0.90152 D25 0.00103 -0.00001 0.00000 -0.00173 -0.00173 -0.00070 D26 -2.89952 -0.00001 0.00000 -0.00088 -0.00088 -2.90040 D27 2.90056 -0.00001 0.00000 -0.00091 -0.00091 2.89965 D28 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D29 -2.99569 0.00000 0.00000 -0.00095 -0.00095 -2.99665 D30 0.59990 0.00000 0.00000 0.00188 0.00187 0.60177 D31 -1.13863 0.00001 0.00000 -0.00023 -0.00023 -1.13886 D32 -0.09640 -0.00001 0.00000 -0.00182 -0.00182 -0.09821 D33 -2.78399 0.00000 0.00000 0.00101 0.00101 -2.78298 D34 1.76066 0.00000 0.00000 -0.00109 -0.00109 1.75957 D35 -0.56774 0.00000 0.00000 -0.00241 -0.00241 -0.57014 D36 -2.74860 0.00000 0.00000 -0.00240 -0.00240 -2.75101 D37 1.53745 0.00000 0.00000 -0.00246 -0.00246 1.53499 D38 3.01190 0.00001 0.00000 0.00031 0.00031 3.01221 D39 0.83103 0.00001 0.00000 0.00032 0.00032 0.83135 D40 -1.16610 0.00001 0.00000 0.00026 0.00026 -1.16585 D41 1.22241 0.00000 0.00000 -0.00035 -0.00035 1.22207 D42 -0.95845 0.00000 0.00000 -0.00035 -0.00035 -0.95880 D43 -2.95559 0.00000 0.00000 -0.00041 -0.00041 -2.95599 D44 -1.25634 0.00000 0.00000 0.00028 0.00027 -1.25607 D45 0.98634 0.00000 0.00000 0.00025 0.00025 0.98659 D46 3.02064 -0.00001 0.00000 0.00030 0.00030 3.02094 D47 0.87087 0.00000 0.00000 0.00037 0.00037 0.87124 D48 3.11356 0.00000 0.00000 0.00035 0.00035 3.11390 D49 -1.13533 -0.00001 0.00000 0.00040 0.00040 -1.13493 D50 2.90756 0.00000 0.00000 0.00038 0.00038 2.90794 D51 -1.13294 0.00001 0.00000 0.00036 0.00036 -1.13258 D52 0.90136 -0.00001 0.00000 0.00041 0.00041 0.90177 D53 -1.76926 0.00000 0.00000 -0.00167 -0.00167 -1.77093 D54 2.49437 0.00000 0.00000 -0.00184 -0.00184 2.49252 D55 0.42242 0.00000 0.00000 -0.00170 -0.00170 0.42072 D56 -0.00173 0.00000 0.00000 0.00253 0.00253 0.00080 D57 2.15839 -0.00001 0.00000 0.00253 0.00253 2.16092 D58 -2.09096 0.00000 0.00000 0.00271 0.00271 -2.08825 D59 -2.16188 0.00000 0.00000 0.00248 0.00248 -2.15941 D60 -0.00177 0.00000 0.00000 0.00248 0.00248 0.00071 D61 2.03207 0.00000 0.00000 0.00266 0.00266 2.03472 D62 2.08724 0.00000 0.00000 0.00268 0.00268 2.08992 D63 -2.03583 0.00000 0.00000 0.00268 0.00268 -2.03315 D64 -0.00199 0.00000 0.00000 0.00286 0.00286 0.00086 D65 -0.45572 0.00000 0.00000 0.00065 0.00065 -0.45507 D66 1.26552 0.00000 0.00000 0.00079 0.00079 1.26631 D67 1.77186 0.00000 0.00000 -0.00213 -0.00214 1.76973 D68 -0.41973 0.00000 0.00000 -0.00217 -0.00217 -0.42190 D69 -2.49153 0.00000 0.00000 -0.00229 -0.00229 -2.49382 D70 0.45453 0.00000 0.00000 0.00108 0.00108 0.45560 D71 -1.26736 0.00000 0.00000 0.00167 0.00167 -1.26569 D72 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D73 -1.76779 0.00001 0.00000 0.00339 0.00339 -1.76440 D74 2.01031 0.00000 0.00000 -0.00092 -0.00092 2.00940 D75 1.76379 0.00001 0.00000 0.00321 0.00321 1.76700 D76 -0.00408 0.00002 0.00000 0.00670 0.00670 0.00262 D77 -2.50917 0.00001 0.00000 0.00240 0.00240 -2.50677 D78 -2.00918 -0.00001 0.00000 -0.00094 -0.00094 -2.01011 D79 2.50614 0.00000 0.00000 0.00256 0.00256 2.50870 D80 0.00105 -0.00001 0.00000 -0.00175 -0.00175 -0.00069 D81 -1.91070 0.00000 0.00000 -0.00034 -0.00034 -1.91103 D82 2.69649 -0.00001 0.00000 -0.00255 -0.00255 2.69393 D83 0.09737 0.00001 0.00000 0.00112 0.00112 0.09849 D84 1.91079 0.00001 0.00000 0.00022 0.00022 1.91101 D85 -0.09906 0.00001 0.00000 0.00168 0.00168 -0.09738 D86 -2.69358 0.00000 0.00000 -0.00220 -0.00220 -2.69578 D87 -0.15692 0.00000 0.00000 -0.00009 -0.00009 -0.15701 D88 1.92878 0.00000 0.00000 -0.00023 -0.00023 1.92855 D89 -2.23952 0.00000 0.00000 0.00000 0.00000 -2.23952 D90 0.15756 0.00000 0.00000 -0.00098 -0.00098 0.15658 D91 -1.92797 -0.00001 0.00000 -0.00112 -0.00112 -1.92909 D92 2.24004 0.00000 0.00000 -0.00086 -0.00086 2.23918 D93 -1.57587 -0.00001 0.00000 0.00026 0.00026 -1.57560 D94 -0.48301 -0.00001 0.00000 -0.00016 -0.00016 -0.48317 D95 0.48294 0.00000 0.00000 0.00029 0.00029 0.48323 D96 1.57580 0.00000 0.00000 -0.00014 -0.00014 1.57567 D97 2.59534 -0.00001 0.00000 -0.00006 -0.00006 2.59528 D98 -2.59499 0.00000 0.00000 -0.00049 -0.00049 -2.59548 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003268 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-3.274474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177250 1.364461 0.115504 2 6 0 -2.118731 0.702496 -0.657724 3 6 0 -2.118029 -0.705258 -0.656477 4 6 0 -1.175058 -1.364570 0.117505 5 1 0 -2.684452 1.242035 -1.414870 6 1 0 -1.075201 2.444537 0.020197 7 1 0 -2.683223 -1.246747 -1.412600 8 1 0 -1.072390 -2.444813 0.024668 9 6 0 -0.730080 0.780450 1.440028 10 1 0 0.252692 1.185531 1.705226 11 1 0 -1.419597 1.143641 2.214783 12 6 0 -0.729420 -0.777719 1.441420 13 1 0 0.253479 -1.181469 1.708032 14 1 0 -1.419273 -1.140149 2.216199 15 6 0 0.739676 -0.695506 -0.997090 16 1 0 0.460596 -1.346155 -1.809095 17 6 0 0.739873 0.693704 -0.998843 18 1 0 0.459033 1.343019 -1.811222 19 8 0 1.823370 -1.147765 -0.247665 20 8 0 1.822749 1.148192 -0.250105 21 6 0 2.432224 0.000949 0.334383 22 1 0 2.266257 0.002155 1.420420 23 1 0 3.508696 0.001078 0.117923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386530 0.000000 3 C 2.400991 1.407755 0.000000 4 C 2.729033 2.400887 1.386699 0.000000 5 H 2.151439 1.088307 2.165166 3.379472 0.000000 6 H 1.089064 2.140850 3.386235 3.811658 2.468829 7 H 3.379566 2.165188 1.088291 2.151665 2.488784 8 H 3.811800 3.386154 2.140881 1.089075 4.273624 9 C 1.515056 2.516941 2.920456 2.558942 3.490426 10 H 2.145686 3.382381 3.843571 3.326010 4.285441 11 H 2.124727 2.989095 3.485737 3.278642 3.844986 12 C 2.558817 2.920210 2.516874 1.515169 4.007486 13 H 3.326394 3.843632 3.382563 2.145699 4.925173 14 H 3.277891 3.484827 2.988253 2.124741 4.523289 15 C 3.025878 3.200011 2.877949 2.314341 3.956420 16 H 3.705949 3.489349 2.896306 2.527349 4.092123 17 C 2.316689 2.878899 3.200299 3.024845 3.492814 18 H 2.527876 2.895807 3.488571 3.704224 3.169983 19 O 3.930253 4.373988 3.987175 3.028353 5.233925 20 O 3.029923 3.987488 4.373802 3.928862 4.656215 21 C 3.864631 4.710375 4.710131 3.863180 5.548022 22 H 3.926375 4.902782 4.902641 3.925324 5.838295 23 H 4.880257 5.723771 5.723516 4.878785 6.499578 6 7 8 9 10 6 H 0.000000 7 H 4.273666 0.000000 8 H 4.889353 2.468984 0.000000 9 C 2.214546 4.007715 3.538749 0.000000 10 H 2.487513 4.925080 4.214204 1.095564 0.000000 11 H 2.574325 4.524225 4.218312 1.098903 1.748700 12 C 3.538697 3.490381 2.214501 1.558170 2.210993 13 H 4.214511 4.285653 2.487505 2.210960 2.367002 14 H 4.217913 3.844101 2.573963 2.183147 2.909527 15 C 3.766766 3.491812 2.718022 3.205959 3.328358 16 H 4.480438 3.170282 2.630548 4.061645 4.336256 17 C 2.719992 3.956531 3.765921 2.848926 2.791278 18 H 2.630839 4.091401 4.479220 3.507292 3.526016 19 O 4.623645 4.655776 3.184639 3.617516 3.424191 20 O 3.186171 5.233632 4.622446 3.083620 2.507946 21 C 4.286242 5.547656 4.284856 3.439511 2.834220 22 H 4.369347 5.838073 4.368333 3.095829 2.352857 23 H 5.195398 6.499186 5.193980 4.508060 3.811040 11 12 13 14 15 11 H 0.000000 12 C 2.183131 0.000000 13 H 2.908972 1.095531 0.000000 14 H 2.283791 1.098879 1.748726 0.000000 15 C 4.284980 2.848040 2.791099 3.896665 0.000000 16 H 5.091739 3.507863 3.527067 4.447397 1.077303 17 C 3.897839 3.206056 3.328668 4.285024 1.389211 18 H 4.447215 4.060742 4.335948 5.090607 2.212952 19 O 4.672368 3.083290 2.508075 4.072520 1.393043 20 O 4.072898 3.617175 3.424066 4.672244 2.265007 21 C 4.436009 3.439164 2.834070 4.435918 2.263313 22 H 3.939482 3.095598 2.352649 3.939702 2.943048 23 H 5.476344 4.507749 3.810945 5.476316 3.065282 16 17 18 19 20 16 H 0.000000 17 C 2.212584 0.000000 18 H 2.689175 1.077237 0.000000 19 O 2.081964 2.264783 3.241933 0.000000 20 O 3.241554 1.392762 2.082009 2.295958 0.000000 21 C 3.208816 2.263062 3.209089 1.424438 1.424518 22 H 3.938034 2.942944 3.937953 2.073878 2.073825 23 H 3.849590 3.064845 3.850045 2.072153 2.072132 21 22 23 21 C 0.000000 22 H 1.098646 0.000000 23 H 1.098020 1.800043 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 1.194994 -1.364558 0.077348 2 6 0 2.109782 -0.702820 -0.727471 3 6 0 2.109254 0.704934 -0.726450 4 6 0 1.193127 1.364474 0.078940 5 1 0 2.649457 -1.242547 -1.503266 6 1 0 1.089672 -2.444640 -0.014254 7 1 0 2.648538 1.246236 -1.501396 8 1 0 1.087471 2.444711 -0.010554 9 6 0 0.793041 -0.780273 1.416167 10 1 0 -0.180213 -1.185210 1.714604 11 1 0 1.508394 -1.143398 2.167165 12 6 0 0.792574 0.777897 1.417305 13 1 0 -0.180684 1.181791 1.717016 14 1 0 1.508332 1.140393 2.168188 15 6 0 -0.758357 0.695407 -0.969981 16 1 0 -0.506906 1.345887 -1.791097 17 6 0 -0.758744 -0.693803 -0.971481 18 1 0 -0.505668 -1.343287 -1.792800 19 8 0 -1.815978 1.147904 -0.184327 20 8 0 -1.815655 -1.148053 -0.186381 21 6 0 -2.404856 -0.000648 0.418231 22 1 0 -2.202165 -0.001683 1.498017 23 1 0 -3.488048 -0.000708 0.238391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100935 1.0126342 0.9485713 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 650.5171551091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001156 -0.000008 -0.000273 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668847 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 0.000058960 0.000012132 -0.000010062 2 6 -0.000042775 -0.000015438 -0.000014063 3 6 0.000034995 0.000002137 0.000010524 4 6 -0.000033415 0.000014980 0.000008453 5 1 -0.000001227 -0.000002024 0.000001046 6 1 -0.000017054 0.000003028 0.000006657 7 1 0.000001939 -0.000000565 -0.000002657 8 1 0.000009419 0.000001859 -0.000007528 9 6 -0.000005070 -0.000002187 0.000027747 10 1 0.000001776 0.000002040 -0.000022670 11 1 0.000005869 -0.000002103 0.000001187 12 6 -0.000001797 -0.000005427 -0.000005439 13 1 0.000014875 -0.000003619 -0.000008401 14 1 0.000000567 0.000000201 0.000001648 15 6 0.000062513 -0.000015236 -0.000014731 16 1 -0.000012667 0.000001337 0.000010740 17 6 -0.000073181 0.000026152 0.000030071 18 1 0.000018055 0.000000587 -0.000016918 19 8 -0.000006747 0.000021544 0.000014075 20 8 0.000019953 -0.000027776 -0.000000477 21 6 -0.000022394 -0.000005813 -0.000013722 22 1 -0.000012582 -0.000000660 0.000005051 23 1 -0.000000011 -0.000005146 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073181 RMS 0.000019408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030802 RMS 0.000005777 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 --- -0.03896 0.00095 0.00114 0.00219 0.00476 Eigenvalues --- 0.00521 0.01369 0.01407 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02899 0.03115 0.03311 0.03338 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05456 0.06147 0.06463 Eigenvalues --- 0.08227 0.08332 0.08877 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16203 Eigenvalues --- 0.16908 0.18903 0.23030 0.23912 0.25531 Eigenvalues --- 0.26021 0.27567 0.28227 0.29803 0.30386 Eigenvalues --- 0.30980 0.32066 0.33292 0.33989 0.35162 Eigenvalues --- 0.35183 0.36042 0.36145 0.38808 0.38924 Eigenvalues --- 0.40738 0.40976 0.43193 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D77 D86 1 0.56511 0.56465 0.17172 -0.17136 -0.15008 D82 R20 D73 D75 D3 1 0.14986 -0.13126 0.11580 -0.11541 0.10620 RFO step: Lambda0=5.112748322D-09 Lambda=-2.98459719D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060116 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 0.00003 0.00000 0.00014 0.00014 2.62030 R2 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R3 2.86304 0.00001 0.00000 0.00012 0.00012 2.86316 R4 4.37791 -0.00001 0.00000 -0.00215 -0.00215 4.37575 R5 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R6 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R7 2.62048 -0.00002 0.00000 -0.00018 -0.00018 2.62030 R8 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R11 4.37347 0.00000 0.00000 0.00253 0.00253 4.37600 R12 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R13 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R14 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R15 4.44626 0.00000 0.00000 -0.00473 -0.00473 4.44153 R16 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R17 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R18 4.44586 -0.00001 0.00000 -0.00456 -0.00456 4.44130 R19 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R20 2.62523 0.00001 0.00000 0.00002 0.00002 2.62524 R21 2.63247 -0.00001 0.00000 -0.00027 -0.00027 2.63220 R22 2.03568 0.00001 0.00000 0.00006 0.00006 2.03575 R23 2.63194 0.00000 0.00000 0.00026 0.00026 2.63220 R24 2.69180 -0.00002 0.00000 0.00000 0.00000 2.69180 R25 2.69195 -0.00001 0.00000 -0.00016 -0.00016 2.69179 R26 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R27 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 A1 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08082 A2 2.09893 0.00000 0.00000 -0.00018 -0.00018 2.09875 A3 1.72686 0.00000 0.00000 0.00052 0.00052 1.72738 A4 2.01655 0.00000 0.00000 -0.00013 -0.00013 2.01642 A5 1.73910 0.00001 0.00000 0.00014 0.00014 1.73923 A6 1.63551 0.00000 0.00000 0.00031 0.00031 1.63581 A7 2.06757 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A8 2.09931 0.00001 0.00000 0.00007 0.00007 2.09939 A9 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A10 2.06722 0.00001 0.00000 0.00019 0.00019 2.06742 A11 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A12 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A13 2.08074 0.00000 0.00000 0.00008 0.00008 2.08082 A14 2.09849 0.00001 0.00000 0.00030 0.00030 2.09879 A15 1.72778 0.00000 0.00000 -0.00044 -0.00044 1.72734 A16 2.01632 0.00000 0.00000 0.00011 0.00011 2.01643 A17 1.73930 -0.00001 0.00000 0.00001 0.00001 1.73930 A18 1.63635 0.00000 0.00000 -0.00065 -0.00065 1.63570 A19 1.91119 0.00000 0.00000 -0.00017 -0.00017 1.91102 A20 1.87944 0.00000 0.00000 0.00000 0.00000 1.87945 A21 1.96750 0.00000 0.00000 0.00003 0.00003 1.96753 A22 1.84418 0.00000 0.00000 0.00009 0.00009 1.84428 A23 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A24 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A25 2.15606 0.00000 0.00000 -0.00038 -0.00038 2.15568 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.91111 0.00000 0.00000 -0.00013 -0.00013 1.91098 A28 1.87935 0.00000 0.00000 0.00014 0.00014 1.87949 A29 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A31 1.84429 0.00000 0.00000 -0.00002 -0.00002 1.84427 A32 2.15605 0.00000 0.00000 -0.00025 -0.00025 2.15581 A33 1.54487 0.00000 0.00000 -0.00072 -0.00072 1.54416 A34 1.86483 -0.00001 0.00000 -0.00055 -0.00055 1.86428 A35 1.86572 0.00000 0.00000 -0.00018 -0.00018 1.86554 A36 2.21811 0.00000 0.00000 0.00043 0.00043 2.21854 A37 1.99428 0.00000 0.00000 0.00025 0.00025 1.99453 A38 1.90204 0.00000 0.00000 0.00023 0.00023 1.90228 A39 1.86378 0.00001 0.00000 0.00053 0.00053 1.86431 A40 1.54328 0.00001 0.00000 0.00091 0.00091 1.54419 A41 1.86538 0.00001 0.00000 0.00014 0.00014 1.86551 A42 2.21890 0.00000 0.00000 -0.00038 -0.00038 2.21851 A43 1.90260 -0.00001 0.00000 -0.00032 -0.00032 1.90228 A44 1.99481 0.00001 0.00000 -0.00029 -0.00029 1.99452 A45 1.86558 0.00000 0.00000 -0.00012 -0.00012 1.86546 A46 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A47 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A48 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A49 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A50 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A51 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A52 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A53 1.05420 0.00000 0.00000 0.00125 0.00125 1.05545 A54 1.82295 0.00000 0.00000 0.00092 0.00092 1.82387 A55 1.82300 0.00000 0.00000 0.00078 0.00078 1.82378 D1 2.99585 0.00000 0.00000 0.00050 0.00050 2.99634 D2 0.09675 0.00001 0.00000 0.00079 0.00079 0.09754 D3 -0.60037 0.00000 0.00000 -0.00059 -0.00059 -0.60096 D4 2.78372 0.00000 0.00000 -0.00030 -0.00030 2.78342 D5 1.13881 -0.00001 0.00000 0.00005 0.00005 1.13885 D6 -1.76029 0.00000 0.00000 0.00034 0.00034 -1.75995 D7 2.74947 0.00000 0.00000 0.00070 0.00070 2.75016 D8 -1.53656 0.00000 0.00000 0.00072 0.00072 -1.53584 D9 0.56855 0.00000 0.00000 0.00078 0.00078 0.56933 D10 -0.83077 -0.00001 0.00000 -0.00035 -0.00035 -0.83112 D11 1.16639 -0.00001 0.00000 -0.00033 -0.00033 1.16606 D12 -3.01168 -0.00001 0.00000 -0.00027 -0.00027 -3.01195 D13 0.95877 0.00000 0.00000 -0.00006 -0.00006 0.95870 D14 2.95593 0.00000 0.00000 -0.00004 -0.00004 2.95588 D15 -1.22215 0.00000 0.00000 0.00002 0.00002 -1.22213 D16 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98653 D17 1.25623 0.00000 0.00000 -0.00002 -0.00002 1.25621 D18 -3.02079 0.00001 0.00000 -0.00001 -0.00001 -3.02080 D19 -3.11367 0.00000 0.00000 -0.00012 -0.00012 -3.11379 D20 -0.87097 0.00000 0.00000 -0.00009 -0.00009 -0.87106 D21 1.13520 0.00001 0.00000 -0.00008 -0.00008 1.13512 D22 1.13279 0.00000 0.00000 -0.00008 -0.00008 1.13272 D23 -2.90769 0.00000 0.00000 -0.00004 -0.00004 -2.90773 D24 -0.90152 0.00001 0.00000 -0.00004 -0.00004 -0.90155 D25 -0.00070 0.00001 0.00000 0.00069 0.00069 -0.00001 D26 -2.90040 0.00000 0.00000 0.00031 0.00031 -2.90009 D27 2.89965 0.00000 0.00000 0.00040 0.00040 2.90006 D28 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D29 -2.99665 0.00000 0.00000 0.00033 0.00033 -2.99632 D30 0.60177 0.00000 0.00000 -0.00087 -0.00087 0.60090 D31 -1.13886 -0.00001 0.00000 0.00009 0.00009 -1.13877 D32 -0.09821 0.00000 0.00000 0.00071 0.00071 -0.09750 D33 -2.78298 0.00000 0.00000 -0.00049 -0.00049 -2.78347 D34 1.75957 0.00000 0.00000 0.00047 0.00047 1.76005 D35 -0.57014 0.00000 0.00000 0.00105 0.00105 -0.56909 D36 -2.75101 0.00000 0.00000 0.00111 0.00111 -2.74990 D37 1.53499 0.00000 0.00000 0.00112 0.00112 1.53611 D38 3.01221 0.00000 0.00000 -0.00010 -0.00010 3.01211 D39 0.83135 0.00000 0.00000 -0.00005 -0.00005 0.83130 D40 -1.16585 0.00000 0.00000 -0.00003 -0.00003 -1.16588 D41 1.22207 0.00000 0.00000 0.00020 0.00020 1.22226 D42 -0.95880 0.00000 0.00000 0.00025 0.00025 -0.95854 D43 -2.95599 0.00000 0.00000 0.00027 0.00027 -2.95572 D44 -1.25607 0.00000 0.00000 -0.00019 -0.00019 -1.25626 D45 0.98659 0.00000 0.00000 -0.00011 -0.00011 0.98648 D46 3.02094 0.00000 0.00000 -0.00020 -0.00020 3.02074 D47 0.87124 0.00000 0.00000 -0.00024 -0.00024 0.87100 D48 3.11390 0.00000 0.00000 -0.00016 -0.00016 3.11374 D49 -1.13493 0.00000 0.00000 -0.00025 -0.00025 -1.13518 D50 2.90794 0.00000 0.00000 -0.00027 -0.00027 2.90767 D51 -1.13258 -0.00001 0.00000 -0.00020 -0.00020 -1.13278 D52 0.90177 0.00000 0.00000 -0.00028 -0.00028 0.90149 D53 -1.77093 0.00000 0.00000 -0.00022 -0.00022 -1.77115 D54 2.49252 -0.00001 0.00000 -0.00019 -0.00019 2.49233 D55 0.42072 -0.00001 0.00000 -0.00030 -0.00030 0.42042 D56 0.00080 0.00000 0.00000 -0.00095 -0.00095 -0.00015 D57 2.16092 0.00000 0.00000 -0.00111 -0.00111 2.15981 D58 -2.08825 0.00000 0.00000 -0.00111 -0.00111 -2.08936 D59 -2.15941 0.00000 0.00000 -0.00076 -0.00076 -2.16017 D60 0.00071 0.00000 0.00000 -0.00091 -0.00091 -0.00020 D61 2.03472 0.00000 0.00000 -0.00092 -0.00092 2.03381 D62 2.08992 0.00000 0.00000 -0.00091 -0.00091 2.08901 D63 -2.03315 0.00000 0.00000 -0.00106 -0.00106 -2.03421 D64 0.00086 0.00000 0.00000 -0.00106 -0.00106 -0.00020 D65 -0.45507 0.00000 0.00000 0.00062 0.00062 -0.45444 D66 1.26631 0.00000 0.00000 0.00126 0.00126 1.26756 D67 1.76973 0.00000 0.00000 0.00166 0.00166 1.77139 D68 -0.42190 0.00000 0.00000 0.00175 0.00175 -0.42015 D69 -2.49382 0.00000 0.00000 0.00175 0.00175 -2.49207 D70 0.45560 0.00000 0.00000 -0.00127 -0.00127 0.45433 D71 -1.26569 0.00000 0.00000 -0.00214 -0.00214 -1.26783 D72 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D73 -1.76440 -0.00001 0.00000 -0.00144 -0.00144 -1.76584 D74 2.00940 0.00001 0.00000 0.00032 0.00032 2.00972 D75 1.76700 -0.00001 0.00000 -0.00118 -0.00118 1.76582 D76 0.00262 -0.00002 0.00000 -0.00266 -0.00266 -0.00004 D77 -2.50677 0.00000 0.00000 -0.00090 -0.00090 -2.50767 D78 -2.01011 0.00001 0.00000 0.00042 0.00042 -2.00970 D79 2.50870 -0.00001 0.00000 -0.00106 -0.00106 2.50763 D80 -0.00069 0.00001 0.00000 0.00070 0.00070 0.00000 D81 -1.91103 0.00000 0.00000 0.00093 0.00093 -1.91010 D82 2.69393 0.00000 0.00000 0.00175 0.00175 2.69569 D83 0.09849 -0.00001 0.00000 0.00031 0.00031 0.09880 D84 1.91101 0.00000 0.00000 -0.00089 -0.00089 1.91012 D85 -0.09738 -0.00001 0.00000 -0.00142 -0.00142 -0.09880 D86 -2.69578 0.00001 0.00000 0.00012 0.00012 -2.69565 D87 -0.15701 0.00000 0.00000 -0.00118 -0.00118 -0.15819 D88 1.92855 0.00001 0.00000 -0.00114 -0.00114 1.92741 D89 -2.23952 0.00000 0.00000 -0.00119 -0.00119 -2.24071 D90 0.15658 0.00000 0.00000 0.00161 0.00161 0.15819 D91 -1.92909 0.00000 0.00000 0.00168 0.00168 -1.92741 D92 2.23918 0.00000 0.00000 0.00154 0.00154 2.24071 D93 -1.57560 0.00000 0.00000 -0.00079 -0.00079 -1.57639 D94 -0.48317 0.00000 0.00000 0.00078 0.00078 -0.48238 D95 0.48323 0.00000 0.00000 -0.00084 -0.00084 0.48239 D96 1.57567 0.00001 0.00000 0.00073 0.00074 1.57640 D97 2.59528 0.00000 0.00000 -0.00068 -0.00068 2.59459 D98 -2.59548 0.00001 0.00000 0.00089 0.00089 -2.59458 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004125 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.466721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176542 1.364241 0.115129 2 6 0 -2.118669 0.702530 -0.657661 3 6 0 -2.118220 -0.705224 -0.656266 4 6 0 -1.175668 -1.364815 0.117821 5 1 0 -2.684451 1.242112 -1.414719 6 1 0 -1.074627 2.444352 0.020017 7 1 0 -2.683673 -1.246667 -1.412240 8 1 0 -1.073062 -2.445044 0.024816 9 6 0 -0.729590 0.780245 1.439808 10 1 0 0.253177 1.185332 1.704942 11 1 0 -1.419170 1.143538 2.214437 12 6 0 -0.728975 -0.777931 1.441309 13 1 0 0.254160 -1.181742 1.707021 14 1 0 -1.418112 -1.140281 2.216774 15 6 0 0.740044 -0.695276 -0.997590 16 1 0 0.460331 -1.346179 -1.809132 17 6 0 0.739527 0.693943 -0.998939 18 1 0 0.459355 1.343041 -1.811766 19 8 0 1.823560 -1.147455 -0.248129 20 8 0 1.822705 1.148392 -0.250362 21 6 0 2.431514 0.001266 0.334842 22 1 0 2.264074 0.002261 1.420675 23 1 0 3.508251 0.001458 0.119808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400936 1.407755 0.000000 4 C 2.729057 2.400945 1.386606 0.000000 5 H 2.151543 1.088299 2.165176 3.379522 0.000000 6 H 1.089070 2.140845 3.386189 3.811761 2.468882 7 H 3.379517 2.165176 1.088299 2.151540 2.488781 8 H 3.811760 3.386191 2.140842 1.089071 4.273635 9 C 1.515121 2.516934 2.920349 2.558890 3.490433 10 H 2.145603 3.382403 3.843570 3.326229 4.285460 11 H 2.124776 2.988768 3.485331 3.278251 3.844662 12 C 2.558900 2.920392 2.516964 1.515120 4.007662 13 H 3.326117 3.843503 3.382363 2.145572 4.925014 14 H 3.278398 3.485556 2.988943 2.124805 4.524063 15 C 3.025402 3.200258 2.878589 2.315680 3.956594 16 H 3.705200 3.489174 2.896351 2.527842 4.092000 17 C 2.315549 2.878512 3.200283 3.025493 3.492418 18 H 2.527753 2.896277 3.489192 3.705278 3.170386 19 O 3.929527 4.373937 3.987452 3.029279 5.233844 20 O 3.029135 3.987370 4.373962 3.929632 4.656067 21 C 3.863165 4.709670 4.709724 3.863293 5.547410 22 H 3.923936 4.900846 4.900890 3.924047 5.836487 23 H 4.878984 5.723477 5.723536 4.879119 6.499504 6 7 8 9 10 6 H 0.000000 7 H 4.273642 0.000000 8 H 4.889399 2.468868 0.000000 9 C 2.214522 4.007617 3.538738 0.000000 10 H 2.487402 4.925093 4.214424 1.095547 0.000000 11 H 2.574161 4.523808 4.218075 1.098887 1.748736 12 C 3.538736 3.490459 2.214524 1.558177 2.211002 13 H 4.214286 4.285425 2.487421 2.211008 2.367075 14 H 4.218212 3.844828 2.574130 2.183153 2.909236 15 C 3.766407 3.492535 2.719256 3.205916 3.328274 16 H 4.479956 3.170518 2.631001 4.061182 4.335917 17 C 2.719073 3.956650 3.766536 2.848375 2.790873 18 H 2.630858 4.092045 4.480058 3.507572 3.526275 19 O 4.623036 4.656194 3.185695 3.617144 3.423811 20 O 3.185459 5.233900 4.623200 3.083248 2.507588 21 C 4.284951 5.547501 4.285161 3.438071 2.832726 22 H 4.367215 5.836560 4.367402 3.093161 2.350355 23 H 5.194271 6.499608 5.194499 4.506462 3.809161 11 12 13 14 15 11 H 0.000000 12 C 2.183149 0.000000 13 H 2.909369 1.095546 0.000000 14 H 2.283821 1.098886 1.748731 0.000000 15 C 4.284923 2.848347 2.790637 3.897153 0.000000 16 H 5.091201 3.507524 3.526029 4.447343 1.077271 17 C 3.897165 3.205889 3.328061 4.284926 1.389220 18 H 4.447355 4.061176 4.335723 5.091257 2.212782 19 O 4.672063 3.083210 2.507349 4.072374 1.392898 20 O 4.072470 3.617118 3.423625 4.672010 2.264866 21 C 4.434572 3.438039 2.832535 4.434458 2.263099 22 H 3.936858 3.093132 2.350236 3.936707 2.942318 23 H 5.474604 4.506429 3.808978 5.474476 3.065451 16 17 18 19 20 16 H 0.000000 17 C 2.212794 0.000000 18 H 2.689221 1.077271 0.000000 19 O 2.081974 2.264860 3.241695 0.000000 20 O 3.241714 1.392899 2.081969 2.295849 0.000000 21 C 3.209017 2.263093 3.209002 1.424438 1.424433 22 H 3.937440 2.942312 3.937433 2.073839 2.073834 23 H 3.850552 3.065446 3.850530 2.072092 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097999 1.800065 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 1.193960 -1.364524 0.078319 2 6 0 2.109603 -0.703976 -0.726631 3 6 0 2.109683 0.703779 -0.726708 4 6 0 1.194111 1.364533 0.078156 5 1 0 2.649238 -1.244562 -1.501844 6 1 0 1.088513 -2.444695 -0.012146 7 1 0 2.649396 1.244219 -1.501969 8 1 0 1.088783 2.444704 -0.012462 9 6 0 0.792324 -0.778977 1.416756 10 1 0 -0.181039 -1.183416 1.715447 11 1 0 1.507616 -1.141722 2.167972 12 6 0 0.792293 0.779200 1.416632 13 1 0 -0.181142 1.183659 1.715058 14 1 0 1.507420 1.142099 2.167931 15 6 0 -0.758504 0.694554 -0.971033 16 1 0 -0.506212 1.344503 -1.792269 17 6 0 -0.758508 -0.694666 -0.970931 18 1 0 -0.506245 -1.344718 -1.792094 19 8 0 -1.815863 1.147924 -0.185787 20 8 0 -1.815870 -1.147925 -0.185623 21 6 0 -2.404119 0.000041 0.418650 22 1 0 -2.200004 0.000117 1.498191 23 1 0 -3.487521 0.000031 0.240203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100668 1.0127441 0.9486828 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 650.5336615752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000450 0.000042 0.000107 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 8 cycles NFock= 8 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 0.000002239 -0.000000586 0.000000032 2 6 -0.000002020 -0.000000006 0.000000338 3 6 0.000002390 -0.000001380 0.000003642 4 6 -0.000001712 0.000003517 -0.000000976 5 1 0.000000685 -0.000000287 -0.000000417 6 1 -0.000000717 0.000000034 -0.000001429 7 1 0.000000867 0.000000146 -0.000000721 8 1 0.000000781 0.000000228 -0.000001749 9 6 -0.000000226 0.000000043 0.000002856 10 1 0.000000228 0.000001135 -0.000001493 11 1 0.000000710 0.000000365 0.000000985 12 6 -0.000000077 -0.000000910 0.000000008 13 1 0.000000756 -0.000001022 0.000001267 14 1 -0.000000582 -0.000000487 0.000000218 15 6 -0.000000002 -0.000002241 -0.000001231 16 1 -0.000001105 0.000000201 0.000000709 17 6 -0.000005772 0.000002539 0.000000034 18 1 -0.000000732 0.000000439 -0.000000252 19 8 0.000001361 -0.000002043 0.000001060 20 8 0.000002459 0.000001488 -0.000000279 21 6 0.000001816 -0.000000515 -0.000000614 22 1 -0.000000961 -0.000000281 -0.000001799 23 1 -0.000000384 -0.000000375 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005772 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003543 RMS 0.000000666 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00091 0.00105 0.00219 0.00479 Eigenvalues --- 0.00514 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02898 0.03115 0.03309 0.03338 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05453 0.06142 0.06463 Eigenvalues --- 0.08227 0.08332 0.08880 0.09351 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16206 Eigenvalues --- 0.16908 0.18913 0.23055 0.23912 0.25531 Eigenvalues --- 0.26020 0.27570 0.28226 0.29803 0.30386 Eigenvalues --- 0.30980 0.32067 0.33296 0.33996 0.35162 Eigenvalues --- 0.35183 0.36042 0.36145 0.38808 0.38924 Eigenvalues --- 0.40739 0.40980 0.43193 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D77 D86 1 0.56513 0.56507 0.17117 -0.17106 -0.14989 D82 R20 D75 D73 D30 1 0.14984 -0.13090 -0.11612 0.11610 -0.10644 RFO step: Lambda0=6.071946765D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37575 0.00000 0.00000 0.00011 0.00011 4.37587 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37600 0.00000 0.00000 -0.00010 -0.00010 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44153 0.00000 0.00000 -0.00036 -0.00036 4.44116 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44130 0.00000 0.00000 -0.00007 -0.00007 4.44124 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R23 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A2 2.09875 0.00000 0.00000 0.00003 0.00003 2.09877 A3 1.72738 0.00000 0.00000 -0.00003 -0.00003 1.72735 A4 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A5 1.73923 0.00000 0.00000 0.00000 0.00000 1.73924 A6 1.63581 0.00000 0.00000 -0.00003 -0.00003 1.63578 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A8 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A9 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A10 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A11 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A12 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A13 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A14 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09877 A15 1.72734 0.00000 0.00000 0.00000 0.00000 1.72735 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A17 1.73930 0.00000 0.00000 -0.00005 -0.00005 1.73925 A18 1.63570 0.00000 0.00000 0.00007 0.00007 1.63578 A19 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A20 1.87945 0.00000 0.00000 0.00003 0.00003 1.87947 A21 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15568 0.00000 0.00000 0.00002 0.00002 2.15571 A26 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A28 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87946 A29 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A30 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A32 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A33 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54414 A34 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A35 1.86554 0.00000 0.00000 0.00002 0.00002 1.86556 A36 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A37 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A38 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A39 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A40 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54414 A41 1.86551 0.00000 0.00000 0.00005 0.00005 1.86556 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05545 0.00000 0.00000 0.00007 0.00007 1.05552 A54 1.82387 0.00000 0.00000 0.00008 0.00008 1.82395 A55 1.82378 0.00000 0.00000 0.00017 0.00017 1.82395 D1 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D2 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D3 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D4 2.78342 0.00000 0.00000 0.00007 0.00007 2.78349 D5 1.13885 0.00000 0.00000 -0.00002 -0.00002 1.13883 D6 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D7 2.75016 0.00000 0.00000 -0.00013 -0.00013 2.75003 D8 -1.53584 0.00000 0.00000 -0.00013 -0.00013 -1.53598 D9 0.56933 0.00000 0.00000 -0.00012 -0.00012 0.56921 D10 -0.83112 0.00000 0.00000 -0.00007 -0.00007 -0.83119 D11 1.16606 0.00000 0.00000 -0.00007 -0.00007 1.16599 D12 -3.01195 0.00000 0.00000 -0.00006 -0.00006 -3.01201 D13 0.95870 0.00000 0.00000 -0.00008 -0.00008 0.95863 D14 2.95588 0.00000 0.00000 -0.00008 -0.00008 2.95580 D15 -1.22213 0.00000 0.00000 -0.00007 -0.00007 -1.22220 D16 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D17 1.25621 0.00000 0.00000 0.00001 0.00001 1.25622 D18 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D19 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D20 -0.87106 0.00000 0.00000 0.00003 0.00003 -0.87103 D21 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D22 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D23 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D24 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D27 2.90006 0.00000 0.00000 -0.00003 -0.00003 2.90002 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 -2.99632 0.00000 0.00000 0.00001 0.00001 -2.99630 D30 0.60090 0.00000 0.00000 0.00004 0.00004 0.60094 D31 -1.13877 0.00000 0.00000 -0.00005 -0.00005 -1.13882 D32 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D33 -2.78347 0.00000 0.00000 -0.00001 -0.00001 -2.78349 D34 1.76005 0.00000 0.00000 -0.00010 -0.00010 1.75995 D35 -0.56909 0.00000 0.00000 -0.00013 -0.00013 -0.56922 D36 -2.74990 0.00000 0.00000 -0.00015 -0.00015 -2.75005 D37 1.53611 0.00000 0.00000 -0.00015 -0.00015 1.53596 D38 3.01211 0.00000 0.00000 -0.00010 -0.00010 3.01200 D39 0.83130 0.00000 0.00000 -0.00012 -0.00012 0.83118 D40 -1.16588 0.00000 0.00000 -0.00012 -0.00012 -1.16600 D41 1.22226 0.00000 0.00000 -0.00008 -0.00008 1.22218 D42 -0.95854 0.00000 0.00000 -0.00010 -0.00010 -0.95865 D43 -2.95572 0.00000 0.00000 -0.00010 -0.00010 -2.95582 D44 -1.25626 0.00000 0.00000 0.00003 0.00003 -1.25623 D45 0.98648 0.00000 0.00000 0.00003 0.00003 0.98651 D46 3.02074 0.00000 0.00000 0.00005 0.00005 3.02079 D47 0.87100 0.00000 0.00000 0.00002 0.00002 0.87102 D48 3.11374 0.00000 0.00000 0.00001 0.00001 3.11376 D49 -1.13518 0.00000 0.00000 0.00003 0.00003 -1.13515 D50 2.90767 0.00000 0.00000 0.00004 0.00004 2.90771 D51 -1.13278 0.00000 0.00000 0.00003 0.00003 -1.13275 D52 0.90149 0.00000 0.00000 0.00005 0.00005 0.90153 D53 -1.77115 0.00000 0.00000 -0.00009 -0.00009 -1.77124 D54 2.49233 0.00000 0.00000 -0.00011 -0.00011 2.49223 D55 0.42042 0.00000 0.00000 -0.00011 -0.00011 0.42031 D56 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00000 D57 2.15981 0.00000 0.00000 0.00019 0.00019 2.16000 D58 -2.08936 0.00000 0.00000 0.00019 0.00019 -2.08917 D59 -2.16017 0.00000 0.00000 0.00018 0.00018 -2.15998 D60 -0.00020 0.00000 0.00000 0.00022 0.00022 0.00001 D61 2.03381 0.00000 0.00000 0.00022 0.00022 2.03403 D62 2.08901 0.00000 0.00000 0.00018 0.00018 2.08919 D63 -2.03421 0.00000 0.00000 0.00022 0.00022 -2.03400 D64 -0.00020 0.00000 0.00000 0.00022 0.00022 0.00002 D65 -0.45444 0.00000 0.00000 0.00002 0.00002 -0.45442 D66 1.26756 0.00000 0.00000 0.00019 0.00019 1.26776 D67 1.77139 0.00000 0.00000 -0.00014 -0.00014 1.77125 D68 -0.42015 0.00000 0.00000 -0.00016 -0.00016 -0.42031 D69 -2.49207 0.00000 0.00000 -0.00016 -0.00016 -2.49223 D70 0.45433 0.00000 0.00000 0.00009 0.00009 0.45442 D71 -1.26783 0.00000 0.00000 0.00008 0.00008 -1.26776 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76579 D74 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D75 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 -2.50767 0.00000 0.00000 0.00003 0.00003 -2.50764 D78 -2.00970 0.00000 0.00000 -0.00004 -0.00004 -2.00974 D79 2.50763 0.00000 0.00000 0.00002 0.00002 2.50765 D80 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D81 -1.91010 0.00000 0.00000 0.00007 0.00007 -1.91003 D82 2.69569 0.00000 0.00000 0.00008 0.00008 2.69576 D83 0.09880 0.00000 0.00000 0.00009 0.00009 0.09889 D84 1.91012 0.00000 0.00000 -0.00010 -0.00010 1.91002 D85 -0.09880 0.00000 0.00000 -0.00011 -0.00011 -0.09891 D86 -2.69565 0.00000 0.00000 -0.00012 -0.00012 -2.69578 D87 -0.15819 0.00000 0.00000 -0.00016 -0.00016 -0.15835 D88 1.92741 0.00000 0.00000 -0.00017 -0.00017 1.92725 D89 -2.24071 0.00000 0.00000 -0.00016 -0.00016 -2.24087 D90 0.15819 0.00000 0.00000 0.00016 0.00016 0.15835 D91 -1.92741 0.00000 0.00000 0.00017 0.00017 -1.92724 D92 2.24071 0.00000 0.00000 0.00017 0.00017 2.24088 D93 -1.57639 0.00000 0.00000 -0.00005 -0.00005 -1.57644 D94 -0.48238 0.00000 0.00000 0.00006 0.00006 -0.48233 D95 0.48239 0.00000 0.00000 -0.00006 -0.00006 0.48233 D96 1.57640 0.00000 0.00000 0.00005 0.00005 1.57645 D97 2.59459 0.00000 0.00000 -0.00006 -0.00006 2.59454 D98 -2.59458 0.00000 0.00000 0.00005 0.00005 -2.59453 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.209181D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,15) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,22) 2.3504 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,22) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2225 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.9715 -DE/DX = 0.0 ! ! A4 A(6,1,9) 115.5326 -DE/DX = 0.0 ! ! A5 A(6,1,17) 99.6507 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.7252 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4537 -DE/DX = 0.0 ! ! A8 A(1,2,5) 120.2862 -DE/DX = 0.0 ! ! A9 A(3,2,5) 119.7792 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4542 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7792 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2857 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.2219 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.2518 -DE/DX = 0.0 ! ! A15 A(3,4,15) 98.9695 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.5328 -DE/DX = 0.0 ! ! A17 A(8,4,15) 99.6547 -DE/DX = 0.0 ! ! A18 A(12,4,15) 93.7187 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.4933 -DE/DX = 0.0 ! ! A20 A(1,9,11) 107.6843 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.7309 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6693 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6645 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2791 -DE/DX = 0.0 ! ! A25 A(9,10,22) 123.5115 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.7303 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4911 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6866 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6651 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2794 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.669 -DE/DX = 0.0 ! ! A32 A(12,13,22) 123.5186 -DE/DX = 0.0 ! ! A33 A(4,15,16) 88.4736 -DE/DX = 0.0 ! ! A34 A(4,15,17) 106.8156 -DE/DX = 0.0 ! ! A35 A(4,15,19) 106.8876 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1128 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2782 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9924 -DE/DX = 0.0 ! ! A39 A(1,17,15) 106.8171 -DE/DX = 0.0 ! ! A40 A(1,17,18) 88.4753 -DE/DX = 0.0 ! ! A41 A(1,17,20) 106.8861 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1115 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9929 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2777 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8829 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8827 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3907 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.887 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0601 -DE/DX = 0.0 ! ! A53 A(10,22,13) 60.4729 -DE/DX = 0.0 ! ! A54 A(10,22,21) 104.5 -DE/DX = 0.0 ! ! A55 A(13,22,21) 104.4948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 171.6778 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 5.5886 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -34.4324 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 159.4784 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 65.2515 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -100.8377 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 157.5727 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -87.9973 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 32.6202 -DE/DX = 0.0 ! ! D10 D(6,1,9,10) -47.6196 -DE/DX = 0.0 ! ! D11 D(6,1,9,11) 66.8104 -DE/DX = 0.0 ! ! D12 D(6,1,9,12) -172.5721 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 54.9296 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 169.3597 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -70.0228 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -56.5239 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 71.9753 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -173.079 -DE/DX = 0.0 ! ! D19 D(6,1,17,15) -178.4071 -DE/DX = 0.0 ! ! D20 D(6,1,17,18) -49.9079 -DE/DX = 0.0 ! ! D21 D(6,1,17,20) 65.0378 -DE/DX = 0.0 ! ! D22 D(9,1,17,15) 64.9 -DE/DX = 0.0 ! ! D23 D(9,1,17,18) -166.6009 -DE/DX = 0.0 ! ! D24 D(9,1,17,20) -51.6552 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0006 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -166.1628 -DE/DX = 0.0 ! ! D27 D(5,2,3,4) 166.161 -DE/DX = 0.0 ! ! D28 D(5,2,3,7) -0.0012 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -171.6762 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 34.4289 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) -65.2467 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -5.5863 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -159.4812 -DE/DX = 0.0 ! ! D34 D(7,3,4,15) 100.8432 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -32.6065 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) -157.5576 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) 88.0125 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 172.5811 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) 47.63 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) -66.7999 -DE/DX = 0.0 ! ! D41 D(15,4,12,9) 70.0306 -DE/DX = 0.0 ! ! D42 D(15,4,12,13) -54.9205 -DE/DX = 0.0 ! ! D43 D(15,4,12,14) -169.3504 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) -71.9785 -DE/DX = 0.0 ! ! D45 D(3,4,15,17) 56.5212 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) 173.0758 -DE/DX = 0.0 ! ! D47 D(8,4,15,16) 49.9048 -DE/DX = 0.0 ! ! D48 D(8,4,15,17) 178.4044 -DE/DX = 0.0 ! ! D49 D(8,4,15,19) -65.041 -DE/DX = 0.0 ! ! D50 D(12,4,15,16) 166.5971 -DE/DX = 0.0 ! ! D51 D(12,4,15,17) -64.9033 -DE/DX = 0.0 ! ! D52 D(12,4,15,19) 51.6513 -DE/DX = 0.0 ! ! D53 D(1,9,10,22) -101.4796 -DE/DX = 0.0 ! ! D54 D(11,9,10,22) 142.8001 -DE/DX = 0.0 ! ! D55 D(12,9,10,22) 24.0883 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) -0.0087 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) 123.7482 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) -119.7115 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) -123.7685 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0117 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.5286 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) 119.6914 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.5517 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0115 -DE/DX = 0.0 ! ! D65 D(9,10,22,13) -26.0376 -DE/DX = 0.0 ! ! D66 D(9,10,22,21) 72.626 -DE/DX = 0.0 ! ! D67 D(4,12,13,22) 101.493 -DE/DX = 0.0 ! ! D68 D(9,12,13,22) -24.0729 -DE/DX = 0.0 ! ! D69 D(14,12,13,22) -142.7852 -DE/DX = 0.0 ! ! D70 D(12,13,22,10) 26.0311 -DE/DX = 0.0 ! ! D71 D(12,13,22,21) -72.6415 -DE/DX = 0.0 ! ! D72 D(4,15,17,1) 0.0009 -DE/DX = 0.0 ! ! D73 D(4,15,17,18) -101.1751 -DE/DX = 0.0 ! ! D74 D(4,15,17,20) 115.1482 -DE/DX = 0.0 ! ! D75 D(16,15,17,1) 101.174 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0021 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6787 -DE/DX = 0.0 ! ! D78 D(19,15,17,1) -115.1472 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6768 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) 0.0002 -DE/DX = 0.0 ! ! D81 D(4,15,19,21) -109.4409 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4515 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6607 -DE/DX = 0.0 ! ! D84 D(1,17,20,21) 109.4418 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6609 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.4495 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0634 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) 110.4326 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) -128.3834 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0635 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) -110.4326 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) 128.3834 -DE/DX = 0.0 ! ! D93 D(19,21,22,10) -90.3206 -DE/DX = 0.0 ! ! D94 D(19,21,22,13) -27.6386 -DE/DX = 0.0 ! ! D95 D(20,21,22,10) 27.6391 -DE/DX = 0.0 ! ! D96 D(20,21,22,13) 90.3212 -DE/DX = 0.0 ! ! D97 D(23,21,22,10) 148.6593 -DE/DX = 0.0 ! ! D98 D(23,21,22,13) -148.6587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176542 1.364241 0.115129 2 6 0 -2.118669 0.702530 -0.657661 3 6 0 -2.118220 -0.705224 -0.656266 4 6 0 -1.175668 -1.364815 0.117821 5 1 0 -2.684451 1.242112 -1.414719 6 1 0 -1.074627 2.444352 0.020017 7 1 0 -2.683673 -1.246667 -1.412240 8 1 0 -1.073062 -2.445044 0.024816 9 6 0 -0.729590 0.780245 1.439808 10 1 0 0.253177 1.185332 1.704942 11 1 0 -1.419170 1.143538 2.214437 12 6 0 -0.728975 -0.777931 1.441309 13 1 0 0.254160 -1.181742 1.707021 14 1 0 -1.418112 -1.140281 2.216774 15 6 0 0.740044 -0.695276 -0.997590 16 1 0 0.460331 -1.346179 -1.809132 17 6 0 0.739527 0.693943 -0.998939 18 1 0 0.459355 1.343041 -1.811766 19 8 0 1.823560 -1.147455 -0.248129 20 8 0 1.822705 1.148392 -0.250362 21 6 0 2.431514 0.001266 0.334842 22 1 0 2.264074 0.002261 1.420675 23 1 0 3.508251 0.001458 0.119808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400936 1.407755 0.000000 4 C 2.729057 2.400945 1.386606 0.000000 5 H 2.151543 1.088299 2.165176 3.379522 0.000000 6 H 1.089070 2.140845 3.386189 3.811761 2.468882 7 H 3.379517 2.165176 1.088299 2.151540 2.488781 8 H 3.811760 3.386191 2.140842 1.089071 4.273635 9 C 1.515121 2.516934 2.920349 2.558890 3.490433 10 H 2.145603 3.382403 3.843570 3.326229 4.285460 11 H 2.124776 2.988768 3.485331 3.278251 3.844662 12 C 2.558900 2.920392 2.516964 1.515120 4.007662 13 H 3.326117 3.843503 3.382363 2.145572 4.925014 14 H 3.278398 3.485556 2.988943 2.124805 4.524063 15 C 3.025402 3.200258 2.878589 2.315680 3.956594 16 H 3.705200 3.489174 2.896351 2.527842 4.092000 17 C 2.315549 2.878512 3.200283 3.025493 3.492418 18 H 2.527753 2.896277 3.489192 3.705278 3.170386 19 O 3.929527 4.373937 3.987452 3.029279 5.233844 20 O 3.029135 3.987370 4.373962 3.929632 4.656067 21 C 3.863165 4.709670 4.709724 3.863293 5.547410 22 H 3.923936 4.900846 4.900890 3.924047 5.836487 23 H 4.878984 5.723477 5.723536 4.879119 6.499504 6 7 8 9 10 6 H 0.000000 7 H 4.273642 0.000000 8 H 4.889399 2.468868 0.000000 9 C 2.214522 4.007617 3.538738 0.000000 10 H 2.487402 4.925093 4.214424 1.095547 0.000000 11 H 2.574161 4.523808 4.218075 1.098887 1.748736 12 C 3.538736 3.490459 2.214524 1.558177 2.211002 13 H 4.214286 4.285425 2.487421 2.211008 2.367075 14 H 4.218212 3.844828 2.574130 2.183153 2.909236 15 C 3.766407 3.492535 2.719256 3.205916 3.328274 16 H 4.479956 3.170518 2.631001 4.061182 4.335917 17 C 2.719073 3.956650 3.766536 2.848375 2.790873 18 H 2.630858 4.092045 4.480058 3.507572 3.526275 19 O 4.623036 4.656194 3.185695 3.617144 3.423811 20 O 3.185459 5.233900 4.623200 3.083248 2.507588 21 C 4.284951 5.547501 4.285161 3.438071 2.832726 22 H 4.367215 5.836560 4.367402 3.093161 2.350355 23 H 5.194271 6.499608 5.194499 4.506462 3.809161 11 12 13 14 15 11 H 0.000000 12 C 2.183149 0.000000 13 H 2.909369 1.095546 0.000000 14 H 2.283821 1.098886 1.748731 0.000000 15 C 4.284923 2.848347 2.790637 3.897153 0.000000 16 H 5.091201 3.507524 3.526029 4.447343 1.077271 17 C 3.897165 3.205889 3.328061 4.284926 1.389220 18 H 4.447355 4.061176 4.335723 5.091257 2.212782 19 O 4.672063 3.083210 2.507349 4.072374 1.392898 20 O 4.072470 3.617118 3.423625 4.672010 2.264866 21 C 4.434572 3.438039 2.832535 4.434458 2.263099 22 H 3.936858 3.093132 2.350236 3.936707 2.942318 23 H 5.474604 4.506429 3.808978 5.474476 3.065451 16 17 18 19 20 16 H 0.000000 17 C 2.212794 0.000000 18 H 2.689221 1.077271 0.000000 19 O 2.081974 2.264860 3.241695 0.000000 20 O 3.241714 1.392899 2.081969 2.295849 0.000000 21 C 3.209017 2.263093 3.209002 1.424438 1.424433 22 H 3.937440 2.942312 3.937433 2.073839 2.073834 23 H 3.850552 3.065446 3.850530 2.072092 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097999 1.800065 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 1.193960 -1.364524 0.078319 2 6 0 2.109603 -0.703976 -0.726631 3 6 0 2.109683 0.703779 -0.726708 4 6 0 1.194111 1.364533 0.078156 5 1 0 2.649238 -1.244562 -1.501844 6 1 0 1.088513 -2.444695 -0.012146 7 1 0 2.649396 1.244219 -1.501969 8 1 0 1.088783 2.444704 -0.012462 9 6 0 0.792324 -0.778977 1.416756 10 1 0 -0.181039 -1.183416 1.715447 11 1 0 1.507616 -1.141722 2.167972 12 6 0 0.792293 0.779200 1.416632 13 1 0 -0.181142 1.183659 1.715058 14 1 0 1.507420 1.142099 2.167931 15 6 0 -0.758504 0.694554 -0.971033 16 1 0 -0.506212 1.344503 -1.792269 17 6 0 -0.758508 -0.694666 -0.970931 18 1 0 -0.506245 -1.344718 -1.792094 19 8 0 -1.815863 1.147924 -0.185787 20 8 0 -1.815870 -1.147925 -0.185623 21 6 0 -2.404119 0.000041 0.418650 22 1 0 -2.200004 0.000117 1.498191 23 1 0 -3.487521 0.000031 0.240203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100668 1.0127441 0.9486828 ********************************************************************** 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 -0.19800 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 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 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 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 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 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 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 4.999281 0.553408 -0.043944 -0.022710 -0.052128 0.361914 2 C 0.553408 4.906251 0.509928 -0.043944 0.367131 -0.042416 3 C -0.043944 0.509928 4.906211 0.553428 -0.051750 0.007379 4 C -0.022710 -0.043944 0.553428 4.999256 0.006077 0.000137 5 H -0.052128 0.367131 -0.051750 0.006077 0.624219 -0.007994 6 H 0.361914 -0.042416 0.007379 0.000137 -0.007994 0.613632 7 H 0.006077 -0.051751 0.367130 -0.052127 -0.007408 -0.000145 8 H 0.000137 0.007379 -0.042415 0.361913 -0.000145 -0.000004 9 C 0.374475 -0.023518 -0.031230 -0.033026 0.005698 -0.051199 10 H -0.033813 0.003493 0.001073 0.001389 -0.000199 -0.000667 11 H -0.039437 -0.005865 0.001688 0.002383 -0.000050 -0.000656 12 C -0.033022 -0.031232 -0.023519 0.374478 -0.000156 0.005215 13 H 0.001388 0.001074 0.003492 -0.033819 0.000017 -0.000156 14 H 0.002385 0.001687 -0.005862 -0.039432 -0.000001 -0.000112 15 C -0.006324 -0.022837 -0.016889 0.109653 -0.000074 0.001100 16 H 0.001041 0.002106 -0.004214 -0.018624 0.000020 -0.000034 17 C 0.109664 -0.016901 -0.022832 -0.006324 0.000631 -0.008904 18 H -0.018630 -0.004215 0.002106 0.001041 0.000298 -0.000380 19 O -0.000389 0.000474 0.000580 -0.010795 0.000001 -0.000011 20 O -0.010798 0.000580 0.000474 -0.000388 -0.000014 0.000524 21 C 0.000260 -0.000126 -0.000126 0.000261 0.000000 -0.000038 22 H 0.000714 -0.000062 -0.000062 0.000714 0.000000 0.000009 23 H -0.000074 0.000006 0.000006 -0.000074 0.000000 0.000000 7 8 9 10 11 12 1 C 0.006077 0.000137 0.374475 -0.033813 -0.039437 -0.033022 2 C -0.051751 0.007379 -0.023518 0.003493 -0.005865 -0.031232 3 C 0.367130 -0.042415 -0.031230 0.001073 0.001688 -0.023519 4 C -0.052127 0.361913 -0.033026 0.001389 0.002383 0.374478 5 H -0.007408 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 6 H -0.000145 -0.000004 -0.051199 -0.000667 -0.000656 0.005215 7 H 0.624219 -0.007995 -0.000156 0.000017 -0.000001 0.005698 8 H -0.007995 0.613634 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.000156 0.005215 5.060581 0.352749 0.375820 0.333679 10 H 0.000017 -0.000156 0.352749 0.605942 -0.042568 -0.027676 11 H -0.000001 -0.000112 0.375820 -0.042568 0.602094 -0.034060 12 C 0.005698 -0.051200 0.333679 -0.027676 -0.034060 5.060592 13 H -0.000199 -0.000665 -0.027674 -0.012412 0.004405 0.352744 14 H -0.000050 -0.000657 -0.034061 0.004405 -0.012447 0.375819 15 C 0.000631 -0.008901 -0.014422 0.000553 0.000341 -0.004117 16 H 0.000298 -0.000380 0.000286 -0.000050 0.000003 0.000461 17 C -0.000074 0.001099 -0.004123 -0.010504 0.002064 -0.014420 18 H 0.000020 -0.000034 0.000461 0.000522 -0.000059 0.000286 19 O -0.000014 0.000523 0.000321 0.000124 -0.000028 -0.004500 20 O 0.000001 -0.000011 -0.004495 0.013076 0.000029 0.000320 21 C 0.000000 -0.000038 -0.000448 -0.000291 -0.000014 -0.000448 22 H 0.000000 0.000009 0.000521 -0.001802 0.000088 0.000523 23 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 13 14 15 16 17 18 1 C 0.001388 0.002385 -0.006324 0.001041 0.109664 -0.018630 2 C 0.001074 0.001687 -0.022837 0.002106 -0.016901 -0.004215 3 C 0.003492 -0.005862 -0.016889 -0.004214 -0.022832 0.002106 4 C -0.033819 -0.039432 0.109653 -0.018624 -0.006324 0.001041 5 H 0.000017 -0.000001 -0.000074 0.000020 0.000631 0.000298 6 H -0.000156 -0.000112 0.001100 -0.000034 -0.008904 -0.000380 7 H -0.000199 -0.000050 0.000631 0.000298 -0.000074 0.000020 8 H -0.000665 -0.000657 -0.008901 -0.000380 0.001099 -0.000034 9 C -0.027674 -0.034061 -0.014422 0.000286 -0.004123 0.000461 10 H -0.012412 0.004405 0.000553 -0.000050 -0.010504 0.000522 11 H 0.004405 -0.012447 0.000341 0.000003 0.002064 -0.000059 12 C 0.352744 0.375819 -0.004117 0.000461 -0.014420 0.000286 13 H 0.605948 -0.042570 -0.010512 0.000522 0.000553 -0.000050 14 H -0.042570 0.602097 0.002064 -0.000059 0.000341 0.000003 15 C -0.010512 0.002064 4.923717 0.381030 0.490222 -0.042178 16 H 0.000522 -0.000059 0.381030 0.540694 -0.042178 -0.000192 17 C 0.000553 0.000341 0.490222 -0.042178 4.923716 0.381031 18 H -0.000050 0.000003 -0.042178 -0.000192 0.381031 0.540701 19 O 0.013084 0.000029 0.230648 -0.036732 -0.039176 0.002500 20 O 0.000124 -0.000028 -0.039175 0.002500 0.230645 -0.036733 21 C -0.000292 -0.000014 -0.058175 0.005649 -0.058175 0.005649 22 H -0.001804 0.000088 0.004888 -0.000394 0.004887 -0.000394 23 H 0.000259 -0.000002 0.003982 0.000081 0.003982 0.000081 19 20 21 22 23 1 C -0.000389 -0.010798 0.000260 0.000714 -0.000074 2 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 3 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 4 C -0.010795 -0.000388 0.000261 0.000714 -0.000074 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000011 0.000524 -0.000038 0.000009 0.000000 7 H -0.000014 0.000001 0.000000 0.000000 0.000000 8 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 9 C 0.000321 -0.004495 -0.000448 0.000521 0.000065 10 H 0.000124 0.013076 -0.000291 -0.001802 0.000259 11 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 12 C -0.004500 0.000320 -0.000448 0.000523 0.000065 13 H 0.013084 0.000124 -0.000292 -0.001804 0.000259 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 C 0.230648 -0.039175 -0.058175 0.004888 0.003982 16 H -0.036732 0.002500 0.005649 -0.000394 0.000081 17 C -0.039176 0.230645 -0.058175 0.004887 0.003982 18 H 0.002500 -0.036733 0.005649 -0.000394 0.000081 19 O 8.190563 -0.042485 0.255652 -0.050941 -0.035472 20 O -0.042485 8.190571 0.255655 -0.050942 -0.035473 21 C 0.255652 0.255655 4.669064 0.360623 0.366223 22 H -0.050941 -0.050942 0.360623 0.665530 -0.072753 23 H -0.035472 -0.035473 0.366223 -0.072753 0.618307 Mulliken charges: 1 1 C -0.149475 2 C -0.110652 3 C -0.110654 4 C -0.149468 5 H 0.115826 6 H 0.122807 7 H 0.115827 8 H 0.122803 9 C -0.285519 10 H 0.146535 11 H 0.146380 12 C -0.285530 13 H 0.146543 14 H 0.146376 15 C 0.074774 16 H 0.168164 17 C 0.074773 18 H 0.168164 19 O -0.473955 20 O -0.473957 21 C 0.199149 22 H 0.140558 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026669 2 C 0.005174 3 C 0.005173 4 C -0.026665 9 C 0.007395 12 C 0.007389 15 C 0.242938 17 C 0.242937 19 O -0.473955 20 O -0.473957 21 C 0.490239 Electronic spatial extent (au): = 1462.8751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3323 YYY= -0.0009 ZZZ= -4.5896 XYY= 4.5858 XXY= 0.0009 XXZ= 2.3232 XZZ= -4.2930 YZZ= 0.0002 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3457 YYYY= -454.0210 ZZZZ= -400.8080 XXXY= -0.0009 XXXZ= -25.2449 YYYX= 0.0013 YYYZ= 0.0008 ZZZX= 1.4216 ZZZY= -0.0014 XXYY= -270.3060 XXZZ= -230.4594 YYZZ= -137.0170 XXYZ= 0.0014 YYXZ= -2.4752 ZZXY= 0.0005 N-N= 6.505336615752D+02 E-N=-2.466035858853D+03 KE= 4.958567183964D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|KH1015|08-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-1.1765423179 ,1.3642405032,0.1151291341|C,-2.1186691538,0.7025295954,-0.6576607342| C,-2.1182202504,-0.705224171,-0.6562659|C,-1.1756678628,-1.3648145755, 0.1178210899|H,-2.6844507915,1.2421123067,-1.414718576|H,-1.0746265778 ,2.4443519369,0.0200171466|H,-2.6836728817,-1.2466669878,-1.4122403807 |H,-1.0730616396,-2.445044465,0.0248159899|C,-0.7295900408,0.780244861 5,1.4398083046|H,0.2531774268,1.1853319896,1.704942298|H,-1.419169643, 1.1435384715,2.2144374939|C,-0.7289752596,-0.777931228,1.4413092986|H, 0.2541599521,-1.1817415261,1.7070211577|H,-1.4181119266,-1.1402808986, 2.2167735264|C,0.7400438811,-0.6952762173,-0.9975904132|H,0.4603311194 ,-1.3461786153,-1.8091318314|C,0.7395270451,0.6939428498,-0.9989389382 |H,0.4593551799,1.3430406736,-1.8117657902|O,1.8235596029,-1.147454984 1,-0.2481285851|O,1.8227050155,1.1483923875,-0.2503617323|C,2.43151369 06,0.0012663861,0.3348418717|H,2.2640736527,0.0022612879,1.4206754961| H,3.5082507796,0.001458419,0.1198080739||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.488669|RMSD=4.957e-009|RMSF=1.454e-006|Dipole=0.1111464, -0.0000515,-0.1023482|Quadrupole=-1.0468586,-1.3271882,2.3740468,0.002 2374,2.0477122,0.0043347|PG=C01 [X(C9H12O2)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 16 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:31:56 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1765423179,1.3642405032,0.1151291341 C,0,-2.1186691538,0.7025295954,-0.6576607342 C,0,-2.1182202504,-0.705224171,-0.6562659 C,0,-1.1756678628,-1.3648145755,0.1178210899 H,0,-2.6844507915,1.2421123067,-1.414718576 H,0,-1.0746265778,2.4443519369,0.0200171466 H,0,-2.6836728817,-1.2466669878,-1.4122403807 H,0,-1.0730616396,-2.445044465,0.0248159899 C,0,-0.7295900408,0.7802448615,1.4398083046 H,0,0.2531774268,1.1853319896,1.704942298 H,0,-1.419169643,1.1435384715,2.2144374939 C,0,-0.7289752596,-0.777931228,1.4413092986 H,0,0.2541599521,-1.1817415261,1.7070211577 H,0,-1.4181119266,-1.1402808986,2.2167735264 C,0,0.7400438811,-0.6952762173,-0.9975904132 H,0,0.4603311194,-1.3461786153,-1.8091318314 C,0,0.7395270451,0.6939428498,-0.9989389382 H,0,0.4593551799,1.3430406736,-1.8117657902 O,0,1.8235596029,-1.1474549841,-0.2481285851 O,0,1.8227050155,1.1483923875,-0.2503617323 C,0,2.4315136906,0.0012663861,0.3348418717 H,0,2.2640736527,0.0022612879,1.4206754961 H,0,3.5082507796,0.001458419,0.1198080739 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3155 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,22) 2.3504 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,22) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2225 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.2495 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.9715 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 115.5326 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 99.6507 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 93.7252 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4537 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 120.2862 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 119.7792 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.4542 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.7792 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.2857 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.2219 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.2518 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 98.9695 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.5328 calculate D2E/DX2 analytically ! ! A17 A(8,4,15) 99.6547 calculate D2E/DX2 analytically ! ! A18 A(12,4,15) 93.7187 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.4933 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 107.6843 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.7309 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6693 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6645 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2791 calculate D2E/DX2 analytically ! ! A25 A(9,10,22) 123.5115 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.7303 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.4911 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.6866 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6651 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2794 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.669 calculate D2E/DX2 analytically ! ! A32 A(12,13,22) 123.5186 calculate D2E/DX2 analytically ! ! A33 A(4,15,16) 88.4736 calculate D2E/DX2 analytically ! ! A34 A(4,15,17) 106.8156 calculate D2E/DX2 analytically ! ! A35 A(4,15,19) 106.8876 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1128 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 114.2782 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.9924 calculate D2E/DX2 analytically ! ! A39 A(1,17,15) 106.8171 calculate D2E/DX2 analytically ! ! A40 A(1,17,18) 88.4753 calculate D2E/DX2 analytically ! ! A41 A(1,17,20) 106.8861 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1115 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 108.9929 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 114.2777 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 106.8829 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.8827 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3907 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.887 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.887 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7873 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0601 calculate D2E/DX2 analytically ! ! A53 A(10,22,13) 60.4729 calculate D2E/DX2 analytically ! ! A54 A(10,22,21) 104.5 calculate D2E/DX2 analytically ! ! A55 A(13,22,21) 104.4948 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 171.6778 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 5.5886 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -34.4324 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) 159.4784 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 65.2515 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) -100.8377 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 157.5727 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -87.9973 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 32.6202 calculate D2E/DX2 analytically ! ! D10 D(6,1,9,10) -47.6196 calculate D2E/DX2 analytically ! ! D11 D(6,1,9,11) 66.8104 calculate D2E/DX2 analytically ! ! D12 D(6,1,9,12) -172.5721 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) 54.9296 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 169.3597 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) -70.0228 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -56.5239 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 71.9753 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -173.079 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,15) -178.4071 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,18) -49.9079 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,20) 65.0378 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,15) 64.9 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,18) -166.6009 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,20) -51.6552 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0006 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -166.1628 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,4) 166.161 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,7) -0.0012 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -171.6762 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) 34.4289 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) -65.2467 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -5.5863 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) -159.4812 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,15) 100.8432 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) -32.6065 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) -157.5576 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) 88.0125 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 172.5811 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) 47.63 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) -66.7999 calculate D2E/DX2 analytically ! ! D41 D(15,4,12,9) 70.0306 calculate D2E/DX2 analytically ! ! D42 D(15,4,12,13) -54.9205 calculate D2E/DX2 analytically ! ! D43 D(15,4,12,14) -169.3504 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) -71.9785 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,17) 56.5212 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) 173.0758 calculate D2E/DX2 analytically ! ! D47 D(8,4,15,16) 49.9048 calculate D2E/DX2 analytically ! ! D48 D(8,4,15,17) 178.4044 calculate D2E/DX2 analytically ! ! D49 D(8,4,15,19) -65.041 calculate D2E/DX2 analytically ! ! D50 D(12,4,15,16) 166.5971 calculate D2E/DX2 analytically ! ! D51 D(12,4,15,17) -64.9033 calculate D2E/DX2 analytically ! ! D52 D(12,4,15,19) 51.6513 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,22) -101.4796 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,22) 142.8001 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,22) 24.0883 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) -0.0087 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) 123.7482 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) -119.7115 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) -123.7685 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.0117 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.5286 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) 119.6914 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.5517 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0115 calculate D2E/DX2 analytically ! ! D65 D(9,10,22,13) -26.0376 calculate D2E/DX2 analytically ! ! D66 D(9,10,22,21) 72.626 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,22) 101.493 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,22) -24.0729 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,22) -142.7852 calculate D2E/DX2 analytically ! ! D70 D(12,13,22,10) 26.0311 calculate D2E/DX2 analytically ! ! D71 D(12,13,22,21) -72.6415 calculate D2E/DX2 analytically ! ! D72 D(4,15,17,1) 0.0009 calculate D2E/DX2 analytically ! ! D73 D(4,15,17,18) -101.1751 calculate D2E/DX2 analytically ! ! D74 D(4,15,17,20) 115.1482 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,1) 101.174 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0021 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -143.6787 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,1) -115.1472 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 143.6768 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) 0.0002 calculate D2E/DX2 analytically ! ! D81 D(4,15,19,21) -109.4409 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 154.4515 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 5.6607 calculate D2E/DX2 analytically ! ! D84 D(1,17,20,21) 109.4418 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -5.6609 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -154.4495 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -9.0634 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) 110.4326 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) -128.3834 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 9.0635 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) -110.4326 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) 128.3834 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,10) -90.3206 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,13) -27.6386 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,10) 27.6391 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,13) 90.3212 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,10) 148.6593 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,13) -148.6587 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 -1.176542 1.364241 0.115129 2 6 0 -2.118669 0.702530 -0.657661 3 6 0 -2.118220 -0.705224 -0.656266 4 6 0 -1.175668 -1.364815 0.117821 5 1 0 -2.684451 1.242112 -1.414719 6 1 0 -1.074627 2.444352 0.020017 7 1 0 -2.683673 -1.246667 -1.412240 8 1 0 -1.073062 -2.445044 0.024816 9 6 0 -0.729590 0.780245 1.439808 10 1 0 0.253177 1.185332 1.704942 11 1 0 -1.419170 1.143538 2.214437 12 6 0 -0.728975 -0.777931 1.441309 13 1 0 0.254160 -1.181742 1.707021 14 1 0 -1.418112 -1.140281 2.216774 15 6 0 0.740044 -0.695276 -0.997590 16 1 0 0.460331 -1.346179 -1.809132 17 6 0 0.739527 0.693943 -0.998939 18 1 0 0.459355 1.343041 -1.811766 19 8 0 1.823560 -1.147455 -0.248129 20 8 0 1.822705 1.148392 -0.250362 21 6 0 2.431514 0.001266 0.334842 22 1 0 2.264074 0.002261 1.420675 23 1 0 3.508251 0.001458 0.119808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400936 1.407755 0.000000 4 C 2.729057 2.400945 1.386606 0.000000 5 H 2.151543 1.088299 2.165176 3.379522 0.000000 6 H 1.089070 2.140845 3.386189 3.811761 2.468882 7 H 3.379517 2.165176 1.088299 2.151540 2.488781 8 H 3.811760 3.386191 2.140842 1.089071 4.273635 9 C 1.515121 2.516934 2.920349 2.558890 3.490433 10 H 2.145603 3.382403 3.843570 3.326229 4.285460 11 H 2.124776 2.988768 3.485331 3.278251 3.844662 12 C 2.558900 2.920392 2.516964 1.515120 4.007662 13 H 3.326117 3.843503 3.382363 2.145572 4.925014 14 H 3.278398 3.485556 2.988943 2.124805 4.524063 15 C 3.025402 3.200258 2.878589 2.315680 3.956594 16 H 3.705200 3.489174 2.896351 2.527842 4.092000 17 C 2.315549 2.878512 3.200283 3.025493 3.492418 18 H 2.527753 2.896277 3.489192 3.705278 3.170386 19 O 3.929527 4.373937 3.987452 3.029279 5.233844 20 O 3.029135 3.987370 4.373962 3.929632 4.656067 21 C 3.863165 4.709670 4.709724 3.863293 5.547410 22 H 3.923936 4.900846 4.900890 3.924047 5.836487 23 H 4.878984 5.723477 5.723536 4.879119 6.499504 6 7 8 9 10 6 H 0.000000 7 H 4.273642 0.000000 8 H 4.889399 2.468868 0.000000 9 C 2.214522 4.007617 3.538738 0.000000 10 H 2.487402 4.925093 4.214424 1.095547 0.000000 11 H 2.574161 4.523808 4.218075 1.098887 1.748736 12 C 3.538736 3.490459 2.214524 1.558177 2.211002 13 H 4.214286 4.285425 2.487421 2.211008 2.367075 14 H 4.218212 3.844828 2.574130 2.183153 2.909236 15 C 3.766407 3.492535 2.719256 3.205916 3.328274 16 H 4.479956 3.170518 2.631001 4.061182 4.335917 17 C 2.719073 3.956650 3.766536 2.848375 2.790873 18 H 2.630858 4.092045 4.480058 3.507572 3.526275 19 O 4.623036 4.656194 3.185695 3.617144 3.423811 20 O 3.185459 5.233900 4.623200 3.083248 2.507588 21 C 4.284951 5.547501 4.285161 3.438071 2.832726 22 H 4.367215 5.836560 4.367402 3.093161 2.350355 23 H 5.194271 6.499608 5.194499 4.506462 3.809161 11 12 13 14 15 11 H 0.000000 12 C 2.183149 0.000000 13 H 2.909369 1.095546 0.000000 14 H 2.283821 1.098886 1.748731 0.000000 15 C 4.284923 2.848347 2.790637 3.897153 0.000000 16 H 5.091201 3.507524 3.526029 4.447343 1.077271 17 C 3.897165 3.205889 3.328061 4.284926 1.389220 18 H 4.447355 4.061176 4.335723 5.091257 2.212782 19 O 4.672063 3.083210 2.507349 4.072374 1.392898 20 O 4.072470 3.617118 3.423625 4.672010 2.264866 21 C 4.434572 3.438039 2.832535 4.434458 2.263099 22 H 3.936858 3.093132 2.350236 3.936707 2.942318 23 H 5.474604 4.506429 3.808978 5.474476 3.065451 16 17 18 19 20 16 H 0.000000 17 C 2.212794 0.000000 18 H 2.689221 1.077271 0.000000 19 O 2.081974 2.264860 3.241695 0.000000 20 O 3.241714 1.392899 2.081969 2.295849 0.000000 21 C 3.209017 2.263093 3.209002 1.424438 1.424433 22 H 3.937440 2.942312 3.937433 2.073839 2.073834 23 H 3.850552 3.065446 3.850530 2.072092 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097999 1.800065 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 1.193960 -1.364524 0.078319 2 6 0 2.109603 -0.703976 -0.726631 3 6 0 2.109683 0.703779 -0.726708 4 6 0 1.194111 1.364533 0.078156 5 1 0 2.649238 -1.244562 -1.501844 6 1 0 1.088513 -2.444695 -0.012146 7 1 0 2.649396 1.244219 -1.501969 8 1 0 1.088783 2.444704 -0.012462 9 6 0 0.792324 -0.778977 1.416756 10 1 0 -0.181039 -1.183416 1.715447 11 1 0 1.507616 -1.141722 2.167972 12 6 0 0.792293 0.779200 1.416632 13 1 0 -0.181142 1.183659 1.715058 14 1 0 1.507420 1.142099 2.167931 15 6 0 -0.758504 0.694554 -0.971033 16 1 0 -0.506212 1.344503 -1.792269 17 6 0 -0.758508 -0.694666 -0.970931 18 1 0 -0.506245 -1.344718 -1.792094 19 8 0 -1.815863 1.147924 -0.185787 20 8 0 -1.815870 -1.147925 -0.185623 21 6 0 -2.404119 0.000041 0.418650 22 1 0 -2.200004 0.000117 1.498191 23 1 0 -3.487521 0.000031 0.240203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100668 1.0127441 0.9486828 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 650.5336615752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 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. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.46D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 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 -0.19800 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 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 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 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 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 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 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 4.999281 0.553408 -0.043944 -0.022710 -0.052128 0.361914 2 C 0.553408 4.906252 0.509928 -0.043944 0.367131 -0.042416 3 C -0.043944 0.509928 4.906211 0.553428 -0.051750 0.007379 4 C -0.022710 -0.043944 0.553428 4.999256 0.006077 0.000137 5 H -0.052128 0.367131 -0.051750 0.006077 0.624219 -0.007994 6 H 0.361914 -0.042416 0.007379 0.000137 -0.007994 0.613632 7 H 0.006077 -0.051751 0.367130 -0.052127 -0.007408 -0.000145 8 H 0.000137 0.007379 -0.042415 0.361913 -0.000145 -0.000004 9 C 0.374475 -0.023518 -0.031230 -0.033025 0.005698 -0.051199 10 H -0.033813 0.003493 0.001073 0.001389 -0.000199 -0.000667 11 H -0.039437 -0.005865 0.001688 0.002383 -0.000050 -0.000656 12 C -0.033022 -0.031232 -0.023519 0.374478 -0.000156 0.005215 13 H 0.001388 0.001074 0.003492 -0.033819 0.000017 -0.000156 14 H 0.002385 0.001687 -0.005862 -0.039432 -0.000001 -0.000112 15 C -0.006324 -0.022837 -0.016889 0.109653 -0.000074 0.001100 16 H 0.001041 0.002106 -0.004214 -0.018624 0.000020 -0.000034 17 C 0.109664 -0.016901 -0.022832 -0.006324 0.000631 -0.008904 18 H -0.018630 -0.004215 0.002106 0.001041 0.000298 -0.000380 19 O -0.000389 0.000474 0.000580 -0.010795 0.000001 -0.000011 20 O -0.010798 0.000580 0.000474 -0.000388 -0.000014 0.000524 21 C 0.000260 -0.000126 -0.000126 0.000261 0.000000 -0.000038 22 H 0.000714 -0.000062 -0.000062 0.000714 0.000000 0.000009 23 H -0.000074 0.000006 0.000006 -0.000074 0.000000 0.000000 7 8 9 10 11 12 1 C 0.006077 0.000137 0.374475 -0.033813 -0.039437 -0.033022 2 C -0.051751 0.007379 -0.023518 0.003493 -0.005865 -0.031232 3 C 0.367130 -0.042415 -0.031230 0.001073 0.001688 -0.023519 4 C -0.052127 0.361913 -0.033025 0.001389 0.002383 0.374478 5 H -0.007408 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 6 H -0.000145 -0.000004 -0.051199 -0.000667 -0.000656 0.005215 7 H 0.624219 -0.007995 -0.000156 0.000017 -0.000001 0.005698 8 H -0.007995 0.613634 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.000156 0.005215 5.060581 0.352749 0.375820 0.333679 10 H 0.000017 -0.000156 0.352749 0.605942 -0.042568 -0.027676 11 H -0.000001 -0.000112 0.375820 -0.042568 0.602094 -0.034060 12 C 0.005698 -0.051200 0.333679 -0.027676 -0.034060 5.060592 13 H -0.000199 -0.000665 -0.027674 -0.012412 0.004405 0.352744 14 H -0.000050 -0.000657 -0.034061 0.004405 -0.012447 0.375819 15 C 0.000631 -0.008901 -0.014422 0.000553 0.000341 -0.004117 16 H 0.000298 -0.000380 0.000286 -0.000050 0.000003 0.000461 17 C -0.000074 0.001099 -0.004123 -0.010504 0.002064 -0.014420 18 H 0.000020 -0.000034 0.000461 0.000522 -0.000059 0.000286 19 O -0.000014 0.000523 0.000321 0.000124 -0.000028 -0.004500 20 O 0.000001 -0.000011 -0.004495 0.013076 0.000029 0.000320 21 C 0.000000 -0.000038 -0.000448 -0.000291 -0.000014 -0.000448 22 H 0.000000 0.000009 0.000521 -0.001802 0.000088 0.000523 23 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 13 14 15 16 17 18 1 C 0.001388 0.002385 -0.006324 0.001041 0.109664 -0.018630 2 C 0.001074 0.001687 -0.022837 0.002106 -0.016901 -0.004215 3 C 0.003492 -0.005862 -0.016889 -0.004214 -0.022832 0.002106 4 C -0.033819 -0.039432 0.109653 -0.018624 -0.006324 0.001041 5 H 0.000017 -0.000001 -0.000074 0.000020 0.000631 0.000298 6 H -0.000156 -0.000112 0.001100 -0.000034 -0.008904 -0.000380 7 H -0.000199 -0.000050 0.000631 0.000298 -0.000074 0.000020 8 H -0.000665 -0.000657 -0.008901 -0.000380 0.001099 -0.000034 9 C -0.027674 -0.034061 -0.014422 0.000286 -0.004123 0.000461 10 H -0.012412 0.004405 0.000553 -0.000050 -0.010504 0.000522 11 H 0.004405 -0.012447 0.000341 0.000003 0.002064 -0.000059 12 C 0.352744 0.375819 -0.004117 0.000461 -0.014420 0.000286 13 H 0.605948 -0.042570 -0.010512 0.000522 0.000553 -0.000050 14 H -0.042570 0.602097 0.002064 -0.000059 0.000341 0.000003 15 C -0.010512 0.002064 4.923717 0.381030 0.490223 -0.042178 16 H 0.000522 -0.000059 0.381030 0.540695 -0.042178 -0.000192 17 C 0.000553 0.000341 0.490223 -0.042178 4.923716 0.381031 18 H -0.000050 0.000003 -0.042178 -0.000192 0.381031 0.540701 19 O 0.013084 0.000029 0.230648 -0.036732 -0.039176 0.002500 20 O 0.000124 -0.000028 -0.039175 0.002500 0.230645 -0.036733 21 C -0.000292 -0.000014 -0.058175 0.005649 -0.058175 0.005649 22 H -0.001804 0.000088 0.004888 -0.000394 0.004887 -0.000394 23 H 0.000259 -0.000002 0.003982 0.000081 0.003982 0.000081 19 20 21 22 23 1 C -0.000389 -0.010798 0.000260 0.000714 -0.000074 2 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 3 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 4 C -0.010795 -0.000388 0.000261 0.000714 -0.000074 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000011 0.000524 -0.000038 0.000009 0.000000 7 H -0.000014 0.000001 0.000000 0.000000 0.000000 8 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 9 C 0.000321 -0.004495 -0.000448 0.000521 0.000065 10 H 0.000124 0.013076 -0.000291 -0.001802 0.000259 11 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 12 C -0.004500 0.000320 -0.000448 0.000523 0.000065 13 H 0.013084 0.000124 -0.000292 -0.001804 0.000259 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 C 0.230648 -0.039175 -0.058175 0.004888 0.003982 16 H -0.036732 0.002500 0.005649 -0.000394 0.000081 17 C -0.039176 0.230645 -0.058175 0.004887 0.003982 18 H 0.002500 -0.036733 0.005649 -0.000394 0.000081 19 O 8.190562 -0.042485 0.255653 -0.050941 -0.035472 20 O -0.042485 8.190571 0.255655 -0.050942 -0.035473 21 C 0.255653 0.255655 4.669064 0.360623 0.366223 22 H -0.050941 -0.050942 0.360623 0.665530 -0.072753 23 H -0.035472 -0.035473 0.366223 -0.072753 0.618307 Mulliken charges: 1 1 C -0.149475 2 C -0.110653 3 C -0.110655 4 C -0.149468 5 H 0.115826 6 H 0.122807 7 H 0.115827 8 H 0.122803 9 C -0.285519 10 H 0.146535 11 H 0.146380 12 C -0.285530 13 H 0.146543 14 H 0.146376 15 C 0.074775 16 H 0.168163 17 C 0.074774 18 H 0.168164 19 O -0.473955 20 O -0.473957 21 C 0.199149 22 H 0.140558 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026669 2 C 0.005173 3 C 0.005173 4 C -0.026665 9 C 0.007396 12 C 0.007389 15 C 0.242938 17 C 0.242938 19 O -0.473955 20 O -0.473957 21 C 0.490239 APT charges: 1 1 C 0.123528 2 C -0.099216 3 C -0.099161 4 C 0.123499 5 H 0.001912 6 H -0.027088 7 H 0.001911 8 H -0.027093 9 C 0.068946 10 H -0.021299 11 H -0.041896 12 C 0.068939 13 H -0.021292 14 H -0.041895 15 C 0.345742 16 H 0.008168 17 C 0.345733 18 H 0.008165 19 O -0.678516 20 O -0.678482 21 C 0.788440 22 H -0.070690 23 H -0.078354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096440 2 C -0.097304 3 C -0.097249 4 C 0.096406 9 C 0.005751 12 C 0.005752 15 C 0.353910 17 C 0.353897 19 O -0.678516 20 O -0.678482 21 C 0.639395 Electronic spatial extent (au): = 1462.8751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3323 YYY= -0.0009 ZZZ= -4.5896 XYY= 4.5858 XXY= 0.0009 XXZ= 2.3232 XZZ= -4.2930 YZZ= 0.0002 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3459 YYYY= -454.0211 ZZZZ= -400.8080 XXXY= -0.0009 XXXZ= -25.2449 YYYX= 0.0013 YYYZ= 0.0008 ZZZX= 1.4216 ZZZY= -0.0014 XXYY= -270.3061 XXZZ= -230.4594 YYZZ= -137.0170 XXYZ= 0.0014 YYXZ= -2.4752 ZZXY= 0.0005 N-N= 6.505336615752D+02 E-N=-2.466035848978D+03 KE= 4.958567157838D+02 Exact polarizability: 121.187 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.002 180.117 -8.212 -0.001 127.240 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 --- -528.8233 -6.6002 -0.0011 0.0006 0.0010 1.2621 Low frequencies --- 12.4825 98.5258 123.2933 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6018704 5.1133738 9.0089137 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 -- -528.8233 98.5211 123.2897 Red. masses -- 6.9480 4.2689 2.4723 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1037 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 2 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 3 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 4 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 5 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 6 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 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 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 9 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 10 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 12 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 13 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 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 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 17 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1374 173.0552 200.0876 Red. masses -- 4.5142 4.0369 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4435 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 2 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 3 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 4 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 5 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 6 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 7 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 8 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 9 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 10 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 12 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 13 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 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 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 17 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 18 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 19 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2567 278.3697 369.6588 Red. masses -- 6.9580 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2553 0.6302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 2 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 5 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 6 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 7 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 8 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 9 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 11 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 14 1 0.05 0.00 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 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 17 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 18 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8275 539.4785 592.9169 Red. masses -- 4.7174 4.0280 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5672 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 2 6 -0.14 -0.04 -0.20 0.21 -0.14 0.00 0.04 0.06 0.16 3 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.04 0.06 -0.16 4 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 5 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 6 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 7 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 8 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 9 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 10 1 -0.02 0.10 -0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 11 1 -0.10 0.10 0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 12 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 13 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 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 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.24 0.04 0.23 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 18 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 19 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 20 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6407 707.3950 745.7547 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5990 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 2 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 3 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 4 6 0.02 -0.31 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 5 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 6 1 0.04 0.30 0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 7 1 0.03 0.21 -0.08 0.31 0.03 0.24 0.27 0.07 0.22 8 1 0.04 -0.30 0.09 0.39 0.11 0.24 0.20 0.02 0.13 9 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 10 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 -0.04 0.07 11 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 12 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 13 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 0.04 0.07 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 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 17 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 18 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 19 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 -0.02 0.00 0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8962 811.9929 834.9218 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7265 0.0033 19.2695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 2 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 3 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 -0.06 -0.01 0.00 4 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 5 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 -0.14 0.04 -0.18 6 1 0.06 0.03 0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 7 1 0.22 0.09 0.21 0.15 0.00 0.17 0.14 0.04 0.18 8 1 0.06 -0.03 0.08 0.47 0.14 0.25 0.17 0.05 0.10 9 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 10 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 -0.03 0.01 -0.05 11 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 12 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 13 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.01 0.05 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 1 0.37 0.21 0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 17 6 -0.01 0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 18 1 0.36 -0.21 0.32 0.18 -0.05 0.21 -0.36 0.21 -0.42 19 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 20 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 21 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1791 855.6461 875.8238 Red. masses -- 2.2464 1.4310 3.2616 Frc consts -- 0.9343 0.6173 1.4741 IR Inten -- 0.0201 0.2015 20.3568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 2 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 3 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 4 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 5 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 6 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 7 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 8 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 9 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 10 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 11 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 12 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 13 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 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 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 17 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6778 961.8721 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6122 48.4218 1.5859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 2 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 3 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 4 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 5 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 6 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 7 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 8 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 9 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 12 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 13 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 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 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 17 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 18 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 19 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4938 1007.0707 1012.0954 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9699 19.6682 7.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 2 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 3 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 4 6 -0.01 0.10 -0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 5 1 0.51 -0.13 0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 6 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 7 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 8 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 9 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 10 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 11 1 -0.06 -0.08 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 12 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 13 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 14 1 0.06 -0.08 -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 1 0.07 -0.04 0.01 0.15 0.24 -0.08 0.08 0.01 0.05 17 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 18 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 19 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2371 1053.6322 1071.1426 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1892 5.9466 96.9584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 2 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 3 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 4 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 5 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 6 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 7 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 8 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 9 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 10 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 11 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 12 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 13 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 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 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 17 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 18 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3053 1111.4549 1158.1921 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6397 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 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 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 4 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 5 1 0.01 0.01 0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 6 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 7 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 8 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 9 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 10 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 11 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 12 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 13 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -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 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 17 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 18 1 0.58 -0.12 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 19 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5433 1184.7826 1206.1946 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0179 0.0017 208.2383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 -0.01 -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 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 4 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 5 1 0.17 0.38 -0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 6 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 0.10 0.00 -0.18 7 1 0.17 -0.38 -0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 8 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 9 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 10 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 11 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 12 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 13 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 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 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 17 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 18 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 1 -0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.1185 1236.3033 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2955 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 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 0.00 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 6 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 7 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 8 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 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 -0.10 0.41 0.33 -0.04 0.51 0.21 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 13 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 14 1 0.00 0.01 0.00 -0.10 -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 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 17 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 18 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2815 1318.7105 1371.3558 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 -0.10 0.02 0.01 -0.03 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 0.05 0.05 -0.02 0.04 0.02 4 6 0.00 0.00 0.00 0.05 0.02 -0.10 -0.02 0.01 0.03 5 1 0.01 0.01 0.00 -0.09 -0.14 0.09 -0.11 -0.24 0.09 6 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.17 0.01 0.28 7 1 -0.01 0.01 0.00 -0.09 0.14 0.09 0.11 -0.24 -0.09 8 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.17 0.01 -0.28 9 6 0.00 0.00 -0.01 -0.01 0.12 0.08 0.02 -0.08 -0.06 10 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 -0.06 0.36 0.27 11 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 -0.08 0.24 0.18 12 6 0.00 0.00 0.01 -0.01 -0.12 0.08 -0.02 -0.08 0.06 13 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 0.06 0.36 -0.27 14 1 0.01 0.05 -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 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4387 1453.8215 1464.5499 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0496 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 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 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 4 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 5 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 6 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 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 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 9 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 10 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 11 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 12 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 14 1 -0.07 -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 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 17 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 18 1 0.01 0.00 0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8111 1521.1451 1540.2819 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0293 1.3328 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 2 6 -0.02 0.11 0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 3 6 -0.02 -0.11 0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 4 6 0.09 0.00 -0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 5 1 -0.20 -0.23 0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 6 1 -0.30 0.00 0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 7 1 -0.20 0.23 0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 8 1 -0.30 0.00 0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 9 6 -0.01 -0.03 0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 10 1 -0.01 0.09 0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 11 1 -0.06 0.05 0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 12 6 -0.01 0.03 0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 13 1 -0.01 -0.09 0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 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 1 0.11 -0.04 -0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 18 1 0.11 0.04 -0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 23 1 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5847 1583.0505 1601.7092 Red. masses -- 2.9909 1.0960 3.6474 Frc consts -- 4.2862 1.6183 5.5132 IR Inten -- 8.0780 7.1261 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 2 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 3 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 4 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 5 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 6 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 7 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 8 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 9 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 10 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 11 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 12 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 13 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 14 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 -0.11 0.07 0.09 15 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 -0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 17 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4188 3020.9082 3036.3419 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.6798 72.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 10 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 11 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 12 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 13 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 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 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1993 3069.1174 3087.3863 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4973 7.6579 35.9217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 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 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 10 1 -0.06 -0.02 0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 11 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 12 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 13 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 14 1 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4887 3159.2498 3171.8833 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9209 5.7968 49.5595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 2 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 3 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 4 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 5 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 6 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 7 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 8 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.01 0.03 -0.01 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8076 3290.9022 3307.6410 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7691 0.0858 1.5883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.30 0.02 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 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 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 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.857641782.030761902.36530 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): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.0 (Joules/Mol) 121.69909 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.39 194.43 248.99 287.88 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 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 1738.21 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.41 4368.61 4404.38 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 94.078 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 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 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 0.429526D-73 -73.367011 -168.933785 Total V=0 0.690133D+16 15.838933 36.470491 Vib (Bot) 0.909444D-87 -87.041224 -200.419825 Vib (Bot) 1 0.208368D+01 0.318830 0.734134 Vib (Bot) 2 0.165626D+01 0.219128 0.504562 Vib (Bot) 3 0.150660D+01 0.177998 0.409856 Vib (Bot) 4 0.116335D+01 0.065710 0.151302 Vib (Bot) 5 0.996507D+00 -0.001520 -0.003499 Vib (Bot) 6 0.801197D+00 -0.096261 -0.221649 Vib (Bot) 7 0.691264D+00 -0.160356 -0.369234 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708016 Vib (Bot) 9 0.321385D+00 -0.492975 -1.135117 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253672D+00 -0.595727 -1.371713 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146123D+03 2.164720 4.984451 Vib (V=0) 1 0.264283D+01 0.422069 0.971849 Vib (V=0) 2 0.223009D+01 0.348322 0.802040 Vib (V=0) 3 0.208740D+01 0.319606 0.735920 Vib (V=0) 4 0.176625D+01 0.247051 0.568857 Vib (V=0) 5 0.161491D+01 0.208149 0.479280 Vib (V=0) 6 0.144441D+01 0.159691 0.367703 Vib (V=0) 7 0.135314D+01 0.131342 0.302427 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039168 0.090188 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 0.640670D+06 5.806634 13.370269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002314 -0.000000599 0.000000088 2 6 -0.000002050 0.000000070 0.000000346 3 6 0.000002353 -0.000001464 0.000003634 4 6 -0.000001638 0.000003516 -0.000000953 5 1 0.000000664 -0.000000275 -0.000000442 6 1 -0.000000727 0.000000041 -0.000001438 7 1 0.000000853 0.000000140 -0.000000735 8 1 0.000000769 0.000000225 -0.000001751 9 6 -0.000000200 0.000000033 0.000002814 10 1 0.000000209 0.000001132 -0.000001494 11 1 0.000000692 0.000000370 0.000000999 12 6 -0.000000039 -0.000000884 -0.000000003 13 1 0.000000731 -0.000001021 0.000001263 14 1 -0.000000602 -0.000000495 0.000000232 15 6 0.000000079 -0.000002154 -0.000001233 16 1 -0.000001105 0.000000223 0.000000748 17 6 -0.000005735 0.000002418 0.000000043 18 1 -0.000000732 0.000000432 -0.000000234 19 8 0.000001281 -0.000001973 0.000001027 20 8 0.000002421 0.000001442 -0.000000289 21 6 0.000001811 -0.000000527 -0.000000644 22 1 -0.000000949 -0.000000278 -0.000001803 23 1 -0.000000401 -0.000000373 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005735 RMS 0.000001443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003510 RMS 0.000000659 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 --- 0.18370 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 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D77 D86 1 0.56540 0.56536 0.16959 -0.16958 -0.14496 D82 D73 D75 R20 D3 1 0.14495 0.11839 -0.11837 -0.11436 0.11054 Angle between quadratic step and forces= 75.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37575 0.00000 0.00000 0.00014 0.00014 4.37589 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37600 0.00000 0.00000 -0.00010 -0.00010 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44153 0.00000 0.00000 -0.00037 -0.00037 4.44116 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44130 0.00000 0.00000 -0.00014 -0.00014 4.44116 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A2 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A3 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A4 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A5 1.73923 0.00000 0.00000 0.00000 0.00000 1.73924 A6 1.63581 0.00000 0.00000 -0.00003 -0.00003 1.63579 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A8 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A11 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A12 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A13 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A14 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A15 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72734 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73930 0.00000 0.00000 -0.00006 -0.00006 1.73924 A18 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A19 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A20 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A21 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A23 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A26 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A28 1.87949 0.00000 0.00000 -0.00002 -0.00002 1.87947 A29 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A30 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A33 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A34 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A35 1.86554 0.00000 0.00000 0.00003 0.00003 1.86557 A36 2.21854 0.00000 0.00000 0.00000 0.00000 2.21853 A37 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A38 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A39 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05545 0.00000 0.00000 0.00008 0.00008 1.05553 A54 1.82387 0.00000 0.00000 0.00011 0.00011 1.82398 A55 1.82378 0.00000 0.00000 0.00021 0.00021 1.82398 D1 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D2 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D3 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D4 2.78342 0.00000 0.00000 0.00008 0.00008 2.78350 D5 1.13885 0.00000 0.00000 -0.00002 -0.00002 1.13883 D6 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D7 2.75016 0.00000 0.00000 -0.00012 -0.00012 2.75004 D8 -1.53584 0.00000 0.00000 -0.00013 -0.00013 -1.53597 D9 0.56933 0.00000 0.00000 -0.00012 -0.00012 0.56921 D10 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D11 1.16606 0.00000 0.00000 -0.00006 -0.00006 1.16600 D12 -3.01195 0.00000 0.00000 -0.00005 -0.00005 -3.01200 D13 0.95870 0.00000 0.00000 -0.00006 -0.00006 0.95864 D14 2.95588 0.00000 0.00000 -0.00007 -0.00007 2.95582 D15 -1.22213 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D16 -0.98653 0.00000 0.00000 0.00001 0.00001 -0.98652 D17 1.25621 0.00000 0.00000 0.00001 0.00001 1.25621 D18 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D19 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D20 -0.87106 0.00000 0.00000 0.00003 0.00003 -0.87103 D21 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D22 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D23 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D24 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.90009 0.00000 0.00000 0.00007 0.00007 -2.90002 D27 2.90006 0.00000 0.00000 -0.00003 -0.00003 2.90002 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D30 0.60090 0.00000 0.00000 0.00003 0.00003 0.60092 D31 -1.13877 0.00000 0.00000 -0.00006 -0.00006 -1.13883 D32 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D33 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D34 1.76005 0.00000 0.00000 -0.00012 -0.00012 1.75993 D35 -0.56909 0.00000 0.00000 -0.00011 -0.00011 -0.56921 D36 -2.74990 0.00000 0.00000 -0.00013 -0.00013 -2.75003 D37 1.53611 0.00000 0.00000 -0.00013 -0.00013 1.53598 D38 3.01211 0.00000 0.00000 -0.00010 -0.00010 3.01200 D39 0.83130 0.00000 0.00000 -0.00012 -0.00012 0.83118 D40 -1.16588 0.00000 0.00000 -0.00012 -0.00012 -1.16600 D41 1.22226 0.00000 0.00000 -0.00008 -0.00008 1.22219 D42 -0.95854 0.00000 0.00000 -0.00010 -0.00010 -0.95864 D43 -2.95572 0.00000 0.00000 -0.00009 -0.00009 -2.95582 D44 -1.25626 0.00000 0.00000 0.00005 0.00005 -1.25622 D45 0.98648 0.00000 0.00000 0.00004 0.00004 0.98652 D46 3.02074 0.00000 0.00000 0.00006 0.00006 3.02080 D47 0.87100 0.00000 0.00000 0.00002 0.00002 0.87103 D48 3.11374 0.00000 0.00000 0.00001 0.00001 3.11376 D49 -1.13518 0.00000 0.00000 0.00004 0.00004 -1.13514 D50 2.90767 0.00000 0.00000 0.00004 0.00004 2.90771 D51 -1.13278 0.00000 0.00000 0.00003 0.00003 -1.13274 D52 0.90149 0.00000 0.00000 0.00006 0.00006 0.90154 D53 -1.77115 0.00000 0.00000 -0.00008 -0.00008 -1.77124 D54 2.49233 0.00000 0.00000 -0.00010 -0.00010 2.49224 D55 0.42042 0.00000 0.00000 -0.00010 -0.00010 0.42032 D56 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D57 2.15981 0.00000 0.00000 0.00017 0.00017 2.15999 D58 -2.08936 0.00000 0.00000 0.00018 0.00018 -2.08919 D59 -2.16017 0.00000 0.00000 0.00017 0.00017 -2.15999 D60 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D61 2.03381 0.00000 0.00000 0.00020 0.00020 2.03401 D62 2.08901 0.00000 0.00000 0.00017 0.00017 2.08918 D63 -2.03421 0.00000 0.00000 0.00020 0.00020 -2.03401 D64 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D65 -0.45444 0.00000 0.00000 0.00001 0.00001 -0.45443 D66 1.26756 0.00000 0.00000 0.00020 0.00020 1.26777 D67 1.77139 0.00000 0.00000 -0.00015 -0.00015 1.77124 D68 -0.42015 0.00000 0.00000 -0.00016 -0.00016 -0.42031 D69 -2.49207 0.00000 0.00000 -0.00016 -0.00016 -2.49223 D70 0.45433 0.00000 0.00000 0.00010 0.00010 0.45443 D71 -1.26783 0.00000 0.00000 0.00006 0.00006 -1.26777 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76578 D74 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D75 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D76 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D77 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D78 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D79 2.50763 0.00000 0.00000 0.00001 0.00001 2.50764 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.91010 0.00000 0.00000 0.00010 0.00010 -1.91001 D82 2.69569 0.00000 0.00000 0.00011 0.00011 2.69580 D83 0.09880 0.00000 0.00000 0.00013 0.00013 0.09893 D84 1.91012 0.00000 0.00000 -0.00011 -0.00011 1.91001 D85 -0.09880 0.00000 0.00000 -0.00012 -0.00012 -0.09893 D86 -2.69565 0.00000 0.00000 -0.00014 -0.00014 -2.69580 D87 -0.15819 0.00000 0.00000 -0.00020 -0.00020 -0.15839 D88 1.92741 0.00000 0.00000 -0.00021 -0.00021 1.92720 D89 -2.24071 0.00000 0.00000 -0.00020 -0.00020 -2.24092 D90 0.15819 0.00000 0.00000 0.00020 0.00020 0.15839 D91 -1.92741 0.00000 0.00000 0.00021 0.00021 -1.92720 D92 2.24071 0.00000 0.00000 0.00020 0.00020 2.24092 D93 -1.57639 0.00000 0.00000 -0.00007 -0.00007 -1.57646 D94 -0.48238 0.00000 0.00000 0.00007 0.00007 -0.48232 D95 0.48239 0.00000 0.00000 -0.00008 -0.00008 0.48232 D96 1.57640 0.00000 0.00000 0.00006 0.00006 1.57646 D97 2.59459 0.00000 0.00000 -0.00007 -0.00007 2.59452 D98 -2.59458 0.00000 0.00000 0.00006 0.00006 -2.59452 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.320920D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,15) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,22) 2.3504 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,22) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2225 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.9715 -DE/DX = 0.0 ! ! A4 A(6,1,9) 115.5326 -DE/DX = 0.0 ! ! A5 A(6,1,17) 99.6507 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.7252 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4537 -DE/DX = 0.0 ! ! A8 A(1,2,5) 120.2862 -DE/DX = 0.0 ! ! A9 A(3,2,5) 119.7792 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4542 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7792 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2857 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.2219 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.2518 -DE/DX = 0.0 ! ! A15 A(3,4,15) 98.9695 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.5328 -DE/DX = 0.0 ! ! A17 A(8,4,15) 99.6547 -DE/DX = 0.0 ! ! A18 A(12,4,15) 93.7187 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.4933 -DE/DX = 0.0 ! ! A20 A(1,9,11) 107.6843 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.7309 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6693 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6645 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2791 -DE/DX = 0.0 ! ! A25 A(9,10,22) 123.5115 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.7303 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4911 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6866 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6651 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2794 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.669 -DE/DX = 0.0 ! ! A32 A(12,13,22) 123.5186 -DE/DX = 0.0 ! ! A33 A(4,15,16) 88.4736 -DE/DX = 0.0 ! ! A34 A(4,15,17) 106.8156 -DE/DX = 0.0 ! ! A35 A(4,15,19) 106.8876 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1128 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2782 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9924 -DE/DX = 0.0 ! ! A39 A(1,17,15) 106.8171 -DE/DX = 0.0 ! ! A40 A(1,17,18) 88.4753 -DE/DX = 0.0 ! ! A41 A(1,17,20) 106.8861 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1115 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9929 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2777 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8829 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8827 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3907 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.887 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0601 -DE/DX = 0.0 ! ! A53 A(10,22,13) 60.4729 -DE/DX = 0.0 ! ! A54 A(10,22,21) 104.5 -DE/DX = 0.0 ! ! A55 A(13,22,21) 104.4948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 171.6778 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 5.5886 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -34.4324 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 159.4784 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 65.2515 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -100.8377 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 157.5727 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -87.9973 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 32.6202 -DE/DX = 0.0 ! ! D10 D(6,1,9,10) -47.6196 -DE/DX = 0.0 ! ! D11 D(6,1,9,11) 66.8104 -DE/DX = 0.0 ! ! D12 D(6,1,9,12) -172.5721 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 54.9296 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 169.3597 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -70.0228 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -56.5239 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 71.9753 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -173.079 -DE/DX = 0.0 ! ! D19 D(6,1,17,15) -178.4071 -DE/DX = 0.0 ! ! D20 D(6,1,17,18) -49.9079 -DE/DX = 0.0 ! ! D21 D(6,1,17,20) 65.0378 -DE/DX = 0.0 ! ! D22 D(9,1,17,15) 64.9 -DE/DX = 0.0 ! ! D23 D(9,1,17,18) -166.6009 -DE/DX = 0.0 ! ! D24 D(9,1,17,20) -51.6552 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0006 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -166.1628 -DE/DX = 0.0 ! ! D27 D(5,2,3,4) 166.161 -DE/DX = 0.0 ! ! D28 D(5,2,3,7) -0.0012 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -171.6762 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 34.4289 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) -65.2467 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -5.5863 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -159.4812 -DE/DX = 0.0 ! ! D34 D(7,3,4,15) 100.8432 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -32.6065 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) -157.5576 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) 88.0125 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 172.5811 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) 47.63 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) -66.7999 -DE/DX = 0.0 ! ! D41 D(15,4,12,9) 70.0306 -DE/DX = 0.0 ! ! D42 D(15,4,12,13) -54.9205 -DE/DX = 0.0 ! ! D43 D(15,4,12,14) -169.3504 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) -71.9785 -DE/DX = 0.0 ! ! D45 D(3,4,15,17) 56.5212 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) 173.0758 -DE/DX = 0.0 ! ! D47 D(8,4,15,16) 49.9048 -DE/DX = 0.0 ! ! D48 D(8,4,15,17) 178.4044 -DE/DX = 0.0 ! ! D49 D(8,4,15,19) -65.041 -DE/DX = 0.0 ! ! D50 D(12,4,15,16) 166.5971 -DE/DX = 0.0 ! ! D51 D(12,4,15,17) -64.9033 -DE/DX = 0.0 ! ! D52 D(12,4,15,19) 51.6513 -DE/DX = 0.0 ! ! D53 D(1,9,10,22) -101.4796 -DE/DX = 0.0 ! ! D54 D(11,9,10,22) 142.8001 -DE/DX = 0.0 ! ! D55 D(12,9,10,22) 24.0883 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) -0.0087 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) 123.7482 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) -119.7115 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) -123.7685 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0117 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.5286 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) 119.6914 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.5517 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0115 -DE/DX = 0.0 ! ! D65 D(9,10,22,13) -26.0376 -DE/DX = 0.0 ! ! D66 D(9,10,22,21) 72.626 -DE/DX = 0.0 ! ! D67 D(4,12,13,22) 101.493 -DE/DX = 0.0 ! ! D68 D(9,12,13,22) -24.0729 -DE/DX = 0.0 ! ! D69 D(14,12,13,22) -142.7852 -DE/DX = 0.0 ! ! D70 D(12,13,22,10) 26.0311 -DE/DX = 0.0 ! ! D71 D(12,13,22,21) -72.6415 -DE/DX = 0.0 ! ! D72 D(4,15,17,1) 0.0009 -DE/DX = 0.0 ! ! D73 D(4,15,17,18) -101.1751 -DE/DX = 0.0 ! ! D74 D(4,15,17,20) 115.1482 -DE/DX = 0.0 ! ! D75 D(16,15,17,1) 101.174 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0021 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6787 -DE/DX = 0.0 ! ! D78 D(19,15,17,1) -115.1472 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6768 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) 0.0002 -DE/DX = 0.0 ! ! D81 D(4,15,19,21) -109.4409 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4515 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.6607 -DE/DX = 0.0 ! ! D84 D(1,17,20,21) 109.4418 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6609 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.4495 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.0634 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) 110.4326 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) -128.3834 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0635 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) -110.4326 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) 128.3834 -DE/DX = 0.0 ! ! D93 D(19,21,22,10) -90.3206 -DE/DX = 0.0 ! ! D94 D(19,21,22,13) -27.6386 -DE/DX = 0.0 ! ! D95 D(20,21,22,10) 27.6391 -DE/DX = 0.0 ! ! D96 D(20,21,22,13) 90.3212 -DE/DX = 0.0 ! ! D97 D(23,21,22,10) 148.6593 -DE/DX = 0.0 ! ! D98 D(23,21,22,13) -148.6587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C9H12O2|KH1015|08- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.1765423179,1.3642405032,0.11 51291341|C,-2.1186691538,0.7025295954,-0.6576607342|C,-2.1182202504,-0 .705224171,-0.6562659|C,-1.1756678628,-1.3648145755,0.1178210899|H,-2. 6844507915,1.2421123067,-1.414718576|H,-1.0746265778,2.4443519369,0.02 00171466|H,-2.6836728817,-1.2466669878,-1.4122403807|H,-1.0730616396,- 2.445044465,0.0248159899|C,-0.7295900408,0.7802448615,1.4398083046|H,0 .2531774268,1.1853319896,1.704942298|H,-1.419169643,1.1435384715,2.214 4374939|C,-0.7289752596,-0.777931228,1.4413092986|H,0.2541599521,-1.18 17415261,1.7070211577|H,-1.4181119266,-1.1402808986,2.2167735264|C,0.7 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... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 8 minutes 53.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:40:49 2018.