Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16112. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02138 -0.67049 -0.65947 C 0.79327 -1.30235 -0.03026 C 0.6935 -0.77292 1.42394 C 0.69363 0.77119 1.42485 C 0.79292 1.30247 -0.02869 C 2.02128 0.6716 -0.65874 H 2.80185 -1.30738 -1.0439 H 0.81916 -2.40908 -0.04191 H -0.22554 -1.16773 1.89313 H -0.22486 1.16573 1.8952 H 0.81838 2.40926 -0.03884 H 2.8015 1.30909 -1.04266 C -0.41755 -0.77839 -0.85096 O -1.67515 -1.15772 -0.25155 C -2.29484 -0.00012 0.33631 C -0.41765 0.77919 -0.85022 H -3.34974 -0.00016 0.02673 H -2.11939 -0.00045 1.42127 O -1.67566 1.15775 -0.25133 H 1.54059 1.158 2.01723 H 1.53996 -1.16064 2.01632 H -0.45582 -1.23004 -1.86072 H -0.45532 1.23205 -1.85951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,6) 1.3421 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5508 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,13) 1.5538 estimate D2E/DX2 ! ! R7 R(3,4) 1.5441 estimate D2E/DX2 ! ! R8 R(3,9) 1.1048 estimate D2E/DX2 ! ! R9 R(3,21) 1.1035 estimate D2E/DX2 ! ! R10 R(4,5) 1.5508 estimate D2E/DX2 ! ! R11 R(4,10) 1.1048 estimate D2E/DX2 ! ! R12 R(4,20) 1.1036 estimate D2E/DX2 ! ! R13 R(5,6) 1.5178 estimate D2E/DX2 ! ! R14 R(5,11) 1.1071 estimate D2E/DX2 ! ! R15 R(5,16) 1.5538 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.4439 estimate D2E/DX2 ! ! R18 R(13,16) 1.5576 estimate D2E/DX2 ! ! R19 R(13,22) 1.1068 estimate D2E/DX2 ! ! R20 R(14,15) 1.4386 estimate D2E/DX2 ! ! R21 R(15,17) 1.0994 estimate D2E/DX2 ! ! R22 R(15,18) 1.0991 estimate D2E/DX2 ! ! R23 R(15,19) 1.4385 estimate D2E/DX2 ! ! R24 R(16,19) 1.4438 estimate D2E/DX2 ! ! R25 R(16,23) 1.1069 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.585 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.185 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.2237 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.3787 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.1352 estimate D2E/DX2 ! ! A6 A(1,2,13) 105.7364 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.6503 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.2713 estimate D2E/DX2 ! ! A9 A(8,2,13) 110.4734 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.9951 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.2525 estimate D2E/DX2 ! ! A12 A(2,3,21) 109.5164 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.927 estimate D2E/DX2 ! ! A14 A(4,3,21) 110.5473 estimate D2E/DX2 ! ! A15 A(9,3,21) 106.5314 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.0018 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.9347 estimate D2E/DX2 ! ! A18 A(3,4,20) 110.5418 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.265 estimate D2E/DX2 ! ! A20 A(5,4,20) 109.5063 estimate D2E/DX2 ! ! A21 A(10,4,20) 106.5196 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.3671 estimate D2E/DX2 ! ! A23 A(4,5,11) 110.6438 estimate D2E/DX2 ! ! A24 A(4,5,16) 109.2881 estimate D2E/DX2 ! ! A25 A(6,5,11) 113.1471 estimate D2E/DX2 ! ! A26 A(6,5,16) 105.7284 estimate D2E/DX2 ! ! A27 A(11,5,16) 110.4712 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.5774 estimate D2E/DX2 ! ! A29 A(1,6,12) 126.228 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.1883 estimate D2E/DX2 ! ! A31 A(2,13,14) 111.7698 estimate D2E/DX2 ! ! A32 A(2,13,16) 109.6954 estimate D2E/DX2 ! ! A33 A(2,13,22) 111.7907 estimate D2E/DX2 ! ! A34 A(14,13,16) 105.2166 estimate D2E/DX2 ! ! A35 A(14,13,22) 103.9696 estimate D2E/DX2 ! ! A36 A(16,13,22) 114.1104 estimate D2E/DX2 ! ! A37 A(13,14,15) 109.4765 estimate D2E/DX2 ! ! A38 A(14,15,17) 107.351 estimate D2E/DX2 ! ! A39 A(14,15,18) 109.5348 estimate D2E/DX2 ! ! A40 A(14,15,19) 107.1775 estimate D2E/DX2 ! ! A41 A(17,15,18) 115.5411 estimate D2E/DX2 ! ! A42 A(17,15,19) 107.3382 estimate D2E/DX2 ! ! A43 A(18,15,19) 109.56 estimate D2E/DX2 ! ! A44 A(5,16,13) 109.6928 estimate D2E/DX2 ! ! A45 A(5,16,19) 111.7921 estimate D2E/DX2 ! ! A46 A(5,16,23) 111.7677 estimate D2E/DX2 ! ! A47 A(13,16,19) 105.2154 estimate D2E/DX2 ! ! A48 A(13,16,23) 114.1231 estimate D2E/DX2 ! ! A49 A(19,16,23) 103.9641 estimate D2E/DX2 ! ! A50 A(15,19,16) 109.4782 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.5087 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8912 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 59.0736 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 121.6274 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.7552 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -121.7904 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0028 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.08 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.0622 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.015 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.6962 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 176.6808 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -66.9877 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.6079 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -59.4075 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 56.924 estimate D2E/DX2 ! ! D17 D(13,2,3,4) -59.5388 estimate D2E/DX2 ! ! D18 D(13,2,3,9) 62.4458 estimate D2E/DX2 ! ! D19 D(13,2,3,21) 178.7773 estimate D2E/DX2 ! ! D20 D(1,2,13,14) -172.2484 estimate D2E/DX2 ! ! D21 D(1,2,13,16) -55.9438 estimate D2E/DX2 ! ! D22 D(1,2,13,22) 71.6728 estimate D2E/DX2 ! ! D23 D(3,2,13,14) -56.9549 estimate D2E/DX2 ! ! D24 D(3,2,13,16) 59.3496 estimate D2E/DX2 ! ! D25 D(3,2,13,22) -173.0337 estimate D2E/DX2 ! ! D26 D(8,2,13,14) 65.0049 estimate D2E/DX2 ! ! D27 D(8,2,13,16) -178.6905 estimate D2E/DX2 ! ! D28 D(8,2,13,22) -51.0739 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0222 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 121.032 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -121.0335 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.9625 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0474 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 117.9819 estimate D2E/DX2 ! ! D35 D(21,3,4,5) 121.0897 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -117.9005 estimate D2E/DX2 ! ! D37 D(21,3,4,20) 0.034 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -54.7264 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -178.6411 estimate D2E/DX2 ! ! D40 D(3,4,5,16) 59.5015 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -176.733 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 59.3522 estimate D2E/DX2 ! ! D43 D(10,4,5,16) -62.5051 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 66.9484 estimate D2E/DX2 ! ! D45 D(20,4,5,11) -56.9664 estimate D2E/DX2 ! ! D46 D(20,4,5,16) -178.8237 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 57.5091 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -121.6382 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.8829 estimate D2E/DX2 ! ! D50 D(11,5,6,12) 0.7356 estimate D2E/DX2 ! ! D51 D(16,5,6,1) -59.0831 estimate D2E/DX2 ! ! D52 D(16,5,6,12) 121.7696 estimate D2E/DX2 ! ! D53 D(4,5,16,13) -59.3188 estimate D2E/DX2 ! ! D54 D(4,5,16,19) 56.9959 estimate D2E/DX2 ! ! D55 D(4,5,16,23) 173.0674 estimate D2E/DX2 ! ! D56 D(6,5,16,13) 55.965 estimate D2E/DX2 ! ! D57 D(6,5,16,19) 172.2798 estimate D2E/DX2 ! ! D58 D(6,5,16,23) -71.6488 estimate D2E/DX2 ! ! D59 D(11,5,16,13) 178.7199 estimate D2E/DX2 ! ! D60 D(11,5,16,19) -64.9654 estimate D2E/DX2 ! ! D61 D(11,5,16,23) 51.1061 estimate D2E/DX2 ! ! D62 D(2,13,14,15) 107.7919 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -11.2019 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -131.4607 estimate D2E/DX2 ! ! D65 D(2,13,16,5) -0.0146 estimate D2E/DX2 ! ! D66 D(2,13,16,19) -120.4104 estimate D2E/DX2 ! ! D67 D(2,13,16,23) 126.2735 estimate D2E/DX2 ! ! D68 D(14,13,16,5) 120.3568 estimate D2E/DX2 ! ! D69 D(14,13,16,19) -0.039 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -113.3551 estimate D2E/DX2 ! ! D71 D(22,13,16,5) -126.3258 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 113.2784 estimate D2E/DX2 ! ! D73 D(22,13,16,23) -0.0378 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 133.4991 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -100.3327 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 18.451 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -18.4785 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -133.5351 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 100.2889 estimate D2E/DX2 ! ! D80 D(5,16,19,15) -107.7343 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 11.2674 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 131.5374 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021382 -0.670488 -0.659466 2 6 0 0.793273 -1.302349 -0.030256 3 6 0 0.693503 -0.772915 1.423943 4 6 0 0.693632 0.771185 1.424846 5 6 0 0.792922 1.302466 -0.028687 6 6 0 2.021280 0.671600 -0.658737 7 1 0 2.801846 -1.307379 -1.043903 8 1 0 0.819164 -2.409077 -0.041914 9 1 0 -0.225539 -1.167734 1.893128 10 1 0 -0.224860 1.165726 1.895203 11 1 0 0.818378 2.409259 -0.038842 12 1 0 2.801497 1.309088 -1.042661 13 6 0 -0.417551 -0.778386 -0.850959 14 8 0 -1.675148 -1.157722 -0.251552 15 6 0 -2.294842 -0.000117 0.336312 16 6 0 -0.417652 0.779194 -0.850216 17 1 0 -3.349738 -0.000158 0.026733 18 1 0 -2.119393 -0.000452 1.421273 19 8 0 -1.675657 1.157749 -0.251326 20 1 0 1.540586 1.158002 2.017232 21 1 0 1.539962 -1.160644 2.016324 22 1 0 -0.455824 -1.230042 -1.860715 23 1 0 -0.455316 1.232053 -1.859514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517697 0.000000 3 C 2.472721 1.550790 0.000000 4 C 2.861066 2.535112 1.544100 0.000000 5 C 2.408224 2.604815 2.535197 1.550766 0.000000 6 C 1.342088 2.408208 2.861323 2.472627 1.517833 7 H 1.078214 2.249860 3.289533 3.854830 3.446408 8 H 2.202133 1.107092 2.200353 3.504456 3.711659 9 H 3.436807 2.180712 1.104832 2.196263 3.291280 10 H 3.865698 3.291714 2.196316 1.104774 2.180810 11 H 3.364110 3.711703 3.504506 2.200280 1.107132 12 H 2.161976 3.446379 3.855193 3.289533 2.250013 13 C 2.448817 1.553765 2.531729 2.969038 2.543879 14 O 3.750750 2.482537 2.926750 3.484553 3.491928 15 C 4.480040 3.371444 3.272669 3.272734 3.371088 16 C 2.843739 2.543913 2.969092 2.531980 1.553774 17 H 5.456110 4.343212 4.347085 4.347244 4.342987 18 H 4.682354 3.505067 2.917034 2.916941 3.504505 19 O 4.144530 3.492359 3.485242 2.927886 2.482820 20 H 3.277080 3.286946 2.190430 1.103576 2.183038 21 H 2.762584 2.183143 1.103513 2.190453 3.287408 22 H 2.809386 2.217217 3.509828 4.015105 3.365901 23 H 3.345715 3.365762 4.015068 3.509915 2.216976 6 7 8 9 10 6 C 0.000000 7 H 2.161942 0.000000 8 H 3.363945 2.479667 0.000000 9 H 3.865664 4.220274 2.525218 0.000000 10 H 3.436847 4.890352 4.197812 2.333461 0.000000 11 H 2.202431 4.331015 4.818337 4.197279 2.524926 12 H 1.078206 2.616467 4.330807 4.890445 4.220241 13 C 2.843819 3.268268 2.200721 2.778214 3.370179 14 O 4.144370 4.549032 2.798469 2.588652 3.479986 15 C 4.479982 5.439683 3.955146 2.840602 2.841506 16 C 2.448802 3.841415 3.513992 3.369477 2.779191 17 H 5.456094 6.379426 4.815324 3.821948 3.823000 18 H 4.682229 5.657185 4.071549 2.274176 2.274607 19 O 3.750956 5.172337 4.357778 3.479856 2.590842 20 H 2.761967 4.127884 4.181457 2.922952 1.769675 21 H 3.277916 3.313438 2.512863 1.769808 2.922544 22 H 3.346197 3.359401 2.514708 3.761416 4.460938 23 H 2.808826 4.209874 4.264481 4.460280 3.762367 11 12 13 14 15 11 H 0.000000 12 H 2.480079 0.000000 13 C 3.513991 3.841428 0.000000 14 O 4.357324 5.172171 1.443861 0.000000 15 C 3.954488 5.439509 2.353622 1.438629 0.000000 16 C 2.200729 3.268141 1.557580 2.385653 2.353512 17 H 4.814850 6.379296 3.158117 2.054665 1.099384 18 H 4.070521 5.656945 2.943550 2.082059 1.099055 19 O 2.798506 4.549068 2.385584 2.315471 1.438528 20 H 2.512900 3.312955 3.976232 4.566279 4.344795 21 H 4.181937 4.128975 3.492748 3.934489 4.344535 22 H 4.264660 4.210289 1.106827 2.020244 3.117953 23 H 2.514549 3.358573 2.249550 3.128028 3.118293 16 17 18 19 20 16 C 0.000000 17 H 3.158094 0.000000 18 H 2.943371 1.859702 0.000000 19 O 1.443797 2.054413 2.082287 0.000000 20 H 3.492914 5.405431 3.884923 3.935807 0.000000 21 H 3.976465 5.405032 3.884715 4.566989 2.318646 22 H 2.249354 3.667399 3.879536 3.127247 4.972613 23 H 1.106880 3.667963 3.879663 2.020154 4.360994 21 22 23 21 H 0.000000 22 H 4.361125 0.000000 23 H 4.972751 2.462095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021382 -0.670488 -0.659466 2 6 0 0.793273 -1.302349 -0.030256 3 6 0 0.693503 -0.772915 1.423943 4 6 0 0.693632 0.771185 1.424846 5 6 0 0.792922 1.302466 -0.028687 6 6 0 2.021280 0.671600 -0.658737 7 1 0 2.801846 -1.307379 -1.043903 8 1 0 0.819164 -2.409077 -0.041914 9 1 0 -0.225539 -1.167734 1.893128 10 1 0 -0.224860 1.165726 1.895203 11 1 0 0.818378 2.409259 -0.038842 12 1 0 2.801497 1.309088 -1.042661 13 6 0 -0.417551 -0.778386 -0.850959 14 8 0 -1.675148 -1.157722 -0.251552 15 6 0 -2.294842 -0.000117 0.336312 16 6 0 -0.417652 0.779194 -0.850216 17 1 0 -3.349738 -0.000158 0.026733 18 1 0 -2.119393 -0.000452 1.421273 19 8 0 -1.675657 1.157749 -0.251326 20 1 0 1.540586 1.158002 2.017232 21 1 0 1.539962 -1.160644 2.016324 22 1 0 -0.455824 -1.230042 -1.860715 23 1 0 -0.455316 1.232053 -1.859514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948209 1.1847879 1.0820947 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 675.1223084333 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= 7.05D-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) = -500.580179870 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14764 -19.14761 -10.27742 -10.24074 -10.24056 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18547 -10.18464 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98003 -0.86154 -0.74915 Alpha occ. eigenvalues -- -0.74811 -0.74033 -0.63809 -0.61419 -0.59071 Alpha occ. eigenvalues -- -0.58675 -0.52511 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44843 -0.43073 -0.42884 -0.40657 -0.40357 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37263 -0.35263 -0.32931 Alpha occ. eigenvalues -- -0.32196 -0.30266 -0.30192 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01184 0.07741 0.09618 0.10962 0.12295 Alpha virt. eigenvalues -- 0.13057 0.13838 0.14129 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19824 0.20077 0.21002 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22575 0.24148 0.24396 Alpha virt. eigenvalues -- 0.25302 0.27976 0.31421 0.34444 0.39523 Alpha virt. eigenvalues -- 0.42254 0.48623 0.49996 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54807 0.55661 0.56264 0.59280 0.59883 Alpha virt. eigenvalues -- 0.60436 0.62273 0.63951 0.64068 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71029 0.71288 0.76819 Alpha virt. eigenvalues -- 0.79117 0.80524 0.80979 0.82927 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85293 0.85984 0.86570 Alpha virt. eigenvalues -- 0.87995 0.89803 0.91344 0.91367 0.93353 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03113 1.03661 Alpha virt. eigenvalues -- 1.07410 1.10333 1.11334 1.16168 1.17375 Alpha virt. eigenvalues -- 1.20409 1.22197 1.25957 1.30554 1.33190 Alpha virt. eigenvalues -- 1.37718 1.39365 1.49006 1.49426 1.53747 Alpha virt. eigenvalues -- 1.58185 1.58976 1.63603 1.64038 1.67744 Alpha virt. eigenvalues -- 1.69801 1.71820 1.73122 1.76145 1.77606 Alpha virt. eigenvalues -- 1.79272 1.82324 1.82700 1.86574 1.89717 Alpha virt. eigenvalues -- 1.92384 1.93222 1.96642 1.99087 2.00900 Alpha virt. eigenvalues -- 2.02533 2.04846 2.05049 2.07258 2.10157 Alpha virt. eigenvalues -- 2.11853 2.12480 2.18817 2.19880 2.20265 Alpha virt. eigenvalues -- 2.23598 2.25156 2.30634 2.35094 2.37160 Alpha virt. eigenvalues -- 2.38493 2.40622 2.42825 2.43776 2.44721 Alpha virt. eigenvalues -- 2.47310 2.53451 2.57481 2.60867 2.66170 Alpha virt. eigenvalues -- 2.66680 2.69710 2.69731 2.73106 2.77426 Alpha virt. eigenvalues -- 2.78655 2.82344 2.87189 2.89513 2.91328 Alpha virt. eigenvalues -- 2.99823 3.15191 3.99737 4.17096 4.18451 Alpha virt. eigenvalues -- 4.26442 4.28142 4.41676 4.42826 4.55710 Alpha virt. eigenvalues -- 4.56497 4.70942 5.02841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983955 0.343060 -0.027279 -0.034139 -0.049408 0.652695 2 C 0.343060 5.068123 0.345125 -0.039874 0.008567 -0.049418 3 C -0.027279 0.345125 5.092588 0.356051 -0.039870 -0.034127 4 C -0.034139 -0.039874 0.356051 5.092571 0.345108 -0.027264 5 C -0.049408 0.008567 -0.039870 0.345108 5.068296 0.342969 6 C 0.652695 -0.049418 -0.034127 -0.027264 0.342969 4.984074 7 H 0.367383 -0.044060 0.003722 -0.000178 0.005331 -0.047088 8 H -0.033921 0.369561 -0.040292 0.005118 -0.000038 0.006467 9 H 0.005230 -0.033165 0.360283 -0.034282 0.001511 0.000924 10 H 0.000925 0.001516 -0.034274 0.360293 -0.033149 0.005229 11 H 0.006464 -0.000038 0.005117 -0.040303 0.369552 -0.033900 12 H -0.047079 0.005330 -0.000177 0.003721 -0.044052 0.367383 13 C -0.036273 0.344432 -0.025021 -0.024032 -0.046615 -0.016841 14 O 0.002647 -0.046722 -0.002157 0.000943 -0.001108 0.000858 15 C -0.000137 0.000740 0.000529 0.000538 0.000727 -0.000136 16 C -0.016829 -0.046613 -0.024030 -0.025016 0.344408 -0.036265 17 H 0.000015 -0.000398 0.000144 0.000144 -0.000398 0.000015 18 H -0.000113 0.002591 -0.000995 -0.001001 0.002595 -0.000114 19 O 0.000857 -0.001097 0.000938 -0.002120 -0.046697 0.002647 20 H 0.002039 0.001717 -0.031218 0.368138 -0.030152 -0.004730 21 H -0.004717 -0.030145 0.368141 -0.031216 0.001721 0.002036 22 H 0.001912 -0.057183 0.005564 0.000035 0.003152 0.001164 23 H 0.001160 0.003150 0.000035 0.005566 -0.057220 0.001915 7 8 9 10 11 12 1 C 0.367383 -0.033921 0.005230 0.000925 0.006464 -0.047079 2 C -0.044060 0.369561 -0.033165 0.001516 -0.000038 0.005330 3 C 0.003722 -0.040292 0.360283 -0.034274 0.005117 -0.000177 4 C -0.000178 0.005118 -0.034282 0.360293 -0.040303 0.003721 5 C 0.005331 -0.000038 0.001511 -0.033149 0.369552 -0.044052 6 C -0.047088 0.006467 0.000924 0.005229 -0.033900 0.367383 7 H 0.592853 -0.006161 -0.000204 0.000021 -0.000115 -0.006086 8 H -0.006161 0.608514 -0.001190 -0.000133 0.000001 -0.000115 9 H -0.000204 -0.001190 0.592655 -0.010892 -0.000133 0.000021 10 H 0.000021 -0.000133 -0.010892 0.592714 -0.001194 -0.000204 11 H -0.000115 0.000001 -0.000133 -0.001194 0.608517 -0.006155 12 H -0.006086 -0.000115 0.000021 -0.000204 -0.006155 0.592829 13 C 0.002529 -0.035552 -0.010025 0.002700 0.005105 -0.000007 14 O -0.000059 0.000919 0.010313 -0.000406 -0.000068 0.000003 15 C 0.000001 -0.000360 -0.000878 -0.000870 -0.000360 0.000001 16 C -0.000006 0.005104 0.002705 -0.010000 -0.035555 0.002525 17 H 0.000000 -0.000002 0.000142 0.000141 -0.000002 0.000000 18 H 0.000001 0.000075 0.000130 0.000133 0.000075 0.000001 19 O 0.000003 -0.000068 -0.000406 0.010262 0.000921 -0.000059 20 H -0.000009 -0.000147 0.004336 -0.035491 -0.002429 0.000541 21 H 0.000540 -0.002433 -0.035469 0.004332 -0.000147 -0.000009 22 H 0.000256 -0.004830 0.000241 -0.000033 -0.000130 0.000006 23 H 0.000006 -0.000130 -0.000033 0.000239 -0.004829 0.000258 13 14 15 16 17 18 1 C -0.036273 0.002647 -0.000137 -0.016829 0.000015 -0.000113 2 C 0.344432 -0.046722 0.000740 -0.046613 -0.000398 0.002591 3 C -0.025021 -0.002157 0.000529 -0.024030 0.000144 -0.000995 4 C -0.024032 0.000943 0.000538 -0.025016 0.000144 -0.001001 5 C -0.046615 -0.001108 0.000727 0.344408 -0.000398 0.002595 6 C -0.016841 0.000858 -0.000136 -0.036265 0.000015 -0.000114 7 H 0.002529 -0.000059 0.000001 -0.000006 0.000000 0.000001 8 H -0.035552 0.000919 -0.000360 0.005104 -0.000002 0.000075 9 H -0.010025 0.010313 -0.000878 0.002705 0.000142 0.000130 10 H 0.002700 -0.000406 -0.000870 -0.010000 0.000141 0.000133 11 H 0.005105 -0.000068 -0.000360 -0.035555 -0.000002 0.000075 12 H -0.000007 0.000003 0.000001 0.002525 0.000000 0.000001 13 C 4.901117 0.219234 -0.053679 0.326138 0.002732 0.002406 14 O 0.219234 8.286477 0.254713 -0.031235 -0.034339 -0.052616 15 C -0.053679 0.254713 4.660951 -0.053677 0.371807 0.347654 16 C 0.326138 -0.031235 -0.053677 4.900993 0.002743 0.002387 17 H 0.002732 -0.034339 0.371807 0.002743 0.604564 -0.062512 18 H 0.002406 -0.052616 0.347654 0.002387 -0.062512 0.684221 19 O -0.031256 -0.046052 0.254773 0.219271 -0.034365 -0.052565 20 H 0.000180 -0.000019 0.000027 0.004391 -0.000002 0.000004 21 H 0.004390 0.000185 0.000028 0.000180 -0.000002 0.000003 22 H 0.374881 -0.044318 0.005779 -0.034083 0.000198 -0.000563 23 H -0.034062 0.002536 0.005784 0.374896 0.000197 -0.000562 19 20 21 22 23 1 C 0.000857 0.002039 -0.004717 0.001912 0.001160 2 C -0.001097 0.001717 -0.030145 -0.057183 0.003150 3 C 0.000938 -0.031218 0.368141 0.005564 0.000035 4 C -0.002120 0.368138 -0.031216 0.000035 0.005566 5 C -0.046697 -0.030152 0.001721 0.003152 -0.057220 6 C 0.002647 -0.004730 0.002036 0.001164 0.001915 7 H 0.000003 -0.000009 0.000540 0.000256 0.000006 8 H -0.000068 -0.000147 -0.002433 -0.004830 -0.000130 9 H -0.000406 0.004336 -0.035469 0.000241 -0.000033 10 H 0.010262 -0.035491 0.004332 -0.000033 0.000239 11 H 0.000921 -0.002429 -0.000147 -0.000130 -0.004829 12 H -0.000059 0.000541 -0.000009 0.000006 0.000258 13 C -0.031256 0.000180 0.004390 0.374881 -0.034062 14 O -0.046052 -0.000019 0.000185 -0.044318 0.002536 15 C 0.254773 0.000027 0.000028 0.005779 0.005784 16 C 0.219271 0.004391 0.000180 -0.034083 0.374896 17 H -0.034365 -0.000002 -0.000002 0.000198 0.000197 18 H -0.052565 0.000004 0.000003 -0.000563 -0.000562 19 O 8.286305 0.000183 -0.000018 0.002534 -0.044324 20 H 0.000183 0.593583 -0.011333 0.000008 -0.000133 21 H -0.000018 -0.011333 0.593536 -0.000132 0.000008 22 H 0.002534 0.000008 -0.000132 0.607869 -0.005355 23 H -0.044324 -0.000133 0.000008 -0.005355 0.607878 Mulliken charges: 1 1 C -0.118447 2 C -0.145198 3 C -0.278796 4 C -0.278799 5 C -0.145228 6 C -0.118494 7 H 0.131322 8 H 0.129614 9 H 0.148187 10 H 0.148141 11 H 0.129609 12 H 0.131325 13 C 0.127518 14 O -0.519730 15 C 0.206045 16 C 0.127568 17 H 0.149178 18 H 0.128768 19 O -0.519667 20 H 0.140515 21 H 0.140521 22 H 0.143028 23 H 0.143021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012875 2 C -0.015584 3 C 0.009913 4 C 0.009858 5 C -0.015619 6 C 0.012831 13 C 0.270546 14 O -0.519730 15 C 0.483990 16 C 0.270588 19 O -0.519667 Electronic spatial extent (au): = 1324.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3629 Y= 0.0005 Z= 0.1183 Tot= 1.3681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5405 YY= -66.7331 ZZ= -63.3272 XY= 0.0005 XZ= -2.0316 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3264 YY= -1.8662 ZZ= 1.5398 XY= 0.0005 XZ= -2.0316 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3005 YYY= 0.0069 ZZZ= -2.7012 XYY= 9.5768 XXY= -0.0058 XXZ= 1.7852 XZZ= -6.5505 YZZ= -0.0019 YYZ= -2.7104 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8325 YYYY= -450.9253 ZZZZ= -383.5425 XXXY= 0.0123 XXXZ= -15.5707 YYYX= -0.0003 YYYZ= 0.0016 ZZZX= 8.5214 ZZZY= 0.0052 XXYY= -233.9898 XXZZ= -209.4092 YYZZ= -136.5727 XXYZ= -0.0013 YYXZ= -4.0925 ZZXY= -0.0068 N-N= 6.751223084333D+02 E-N=-2.515408879018D+03 KE= 4.958030088528D+02 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 -0.004513946 0.001345681 0.002540327 2 6 0.002690625 -0.001791758 -0.004813578 3 6 -0.003420580 -0.007565200 0.007512804 4 6 -0.003338683 0.007566746 0.007555812 5 6 0.002719129 0.001790518 -0.004818946 6 6 -0.004585480 -0.001318549 0.002557533 7 1 0.006931216 0.000401989 -0.003519983 8 1 -0.000243886 0.008621399 -0.001011114 9 1 0.005326571 0.001203095 -0.002943530 10 1 0.005272384 -0.001202550 -0.002945562 11 1 -0.000222854 -0.008645159 -0.001038119 12 1 0.006937748 -0.000393007 -0.003511304 13 6 -0.012816036 -0.007464347 0.002773800 14 8 -0.003166657 0.013086630 0.004414275 15 6 0.018874764 -0.000023282 -0.023615702 16 6 -0.012774397 0.007482471 0.002745987 17 1 0.001335492 -0.000012756 0.009528208 18 1 -0.007513120 0.000020800 0.000017635 19 8 -0.003141367 -0.013053460 0.004455729 20 1 -0.003994689 -0.000771176 -0.004224675 21 1 -0.003968638 0.000766985 -0.004207945 22 1 0.006816120 0.006251892 0.006266039 23 1 0.006796284 -0.006296962 0.006282308 ------------------------------------------------------------------- Cartesian Forces: Max 0.023615702 RMS 0.006551854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013086472 RMS 0.003037310 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01170 0.01258 0.01616 Eigenvalues --- 0.01885 0.01898 0.02727 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08373 Eigenvalues --- 0.08431 0.08736 0.09520 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18921 0.20781 0.23746 0.24149 Eigenvalues --- 0.25432 0.25782 0.27144 0.27709 0.27806 Eigenvalues --- 0.29933 0.32906 0.32910 0.32933 0.32938 Eigenvalues --- 0.33153 0.33160 0.33290 0.33297 0.33750 Eigenvalues --- 0.33787 0.36132 0.36211 0.36212 0.36261 Eigenvalues --- 0.39146 0.39355 0.50934 RFO step: Lambda=-7.81478590D-03 EMin= 3.62546773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02376465 RMS(Int)= 0.00060556 Iteration 2 RMS(Cart)= 0.00054536 RMS(Int)= 0.00029629 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 0.00118 0.00000 0.00199 0.00195 2.86998 R2 2.53618 -0.00456 0.00000 -0.01028 -0.01038 2.52580 R3 2.03753 0.00603 0.00000 0.01631 0.01631 2.05384 R4 2.93057 -0.00019 0.00000 0.00113 0.00105 2.93161 R5 2.09210 -0.00861 0.00000 -0.02557 -0.02557 2.06653 R6 2.93619 -0.00191 0.00000 -0.00695 -0.00684 2.92935 R7 2.91793 0.00364 0.00000 0.01771 0.01748 2.93540 R8 2.08783 -0.00611 0.00000 -0.01800 -0.01800 2.06983 R9 2.08534 -0.00557 0.00000 -0.01635 -0.01635 2.06898 R10 2.93052 -0.00018 0.00000 0.00116 0.00108 2.93160 R11 2.08772 -0.00607 0.00000 -0.01787 -0.01787 2.06985 R12 2.08546 -0.00560 0.00000 -0.01645 -0.01645 2.06901 R13 2.86829 0.00113 0.00000 0.00178 0.00173 2.87002 R14 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06653 R15 2.93621 -0.00192 0.00000 -0.00699 -0.00688 2.92933 R16 2.03751 0.00604 0.00000 0.01632 0.01632 2.05384 R17 2.72850 -0.00486 0.00000 -0.01190 -0.01194 2.71656 R18 2.94340 -0.00465 0.00000 -0.01550 -0.01533 2.92807 R19 2.09160 -0.00850 0.00000 -0.02522 -0.02522 2.06638 R20 2.71862 -0.01309 0.00000 -0.03321 -0.03307 2.68554 R21 2.07753 -0.00396 0.00000 -0.01148 -0.01148 2.06606 R22 2.07691 -0.00118 0.00000 -0.00343 -0.00343 2.07349 R23 2.71842 -0.01307 0.00000 -0.03316 -0.03302 2.68540 R24 2.72838 -0.00485 0.00000 -0.01186 -0.01190 2.71648 R25 2.09170 -0.00854 0.00000 -0.02532 -0.02532 2.06638 A1 1.99988 -0.00018 0.00000 -0.00584 -0.00590 1.99398 A2 2.08017 0.00509 0.00000 0.03279 0.03282 2.11299 A3 2.20302 -0.00491 0.00000 -0.02688 -0.02686 2.17616 A4 1.87411 0.00148 0.00000 0.01232 0.01234 1.88645 A5 1.97458 -0.00100 0.00000 -0.01266 -0.01262 1.96196 A6 1.84545 0.00091 0.00000 0.01531 0.01533 1.86077 A7 1.93121 -0.00012 0.00000 0.00330 0.00319 1.93441 A8 1.90714 -0.00099 0.00000 -0.00712 -0.00714 1.90001 A9 1.92813 -0.00022 0.00000 -0.01027 -0.01031 1.91782 A10 1.91978 -0.00145 0.00000 -0.01043 -0.01044 1.90934 A11 1.90682 0.00012 0.00000 -0.00076 -0.00069 1.90612 A12 1.91142 -0.00079 0.00000 -0.01289 -0.01286 1.89856 A13 1.93604 0.00127 0.00000 0.01259 0.01250 1.94854 A14 1.92941 0.00112 0.00000 0.00989 0.00982 1.93923 A15 1.85932 -0.00025 0.00000 0.00163 0.00150 1.86082 A16 1.91989 -0.00145 0.00000 -0.01048 -0.01049 1.90940 A17 1.93618 0.00126 0.00000 0.01249 0.01239 1.94857 A18 1.92932 0.00113 0.00000 0.00994 0.00986 1.93918 A19 1.90703 0.00012 0.00000 -0.00077 -0.00071 1.90633 A20 1.91125 -0.00080 0.00000 -0.01289 -0.01286 1.89839 A21 1.85912 -0.00024 0.00000 0.00176 0.00163 1.86075 A22 1.87391 0.00148 0.00000 0.01240 0.01242 1.88633 A23 1.93110 -0.00011 0.00000 0.00340 0.00329 1.93439 A24 1.90744 -0.00099 0.00000 -0.00716 -0.00718 1.90026 A25 1.97479 -0.00102 0.00000 -0.01282 -0.01279 1.96200 A26 1.84531 0.00091 0.00000 0.01532 0.01534 1.86065 A27 1.92809 -0.00022 0.00000 -0.01025 -0.01029 1.91780 A28 1.99975 -0.00016 0.00000 -0.00580 -0.00585 1.99390 A29 2.20309 -0.00491 0.00000 -0.02689 -0.02687 2.17622 A30 2.08023 0.00508 0.00000 0.03276 0.03278 2.11301 A31 1.95075 0.00335 0.00000 0.03596 0.03587 1.98662 A32 1.91455 0.00026 0.00000 -0.00344 -0.00359 1.91096 A33 1.95112 -0.00289 0.00000 -0.03694 -0.03835 1.91277 A34 1.83638 -0.00155 0.00000 -0.00046 -0.00063 1.83575 A35 1.81461 0.00220 0.00000 0.04219 0.04286 1.85747 A36 1.99160 -0.00099 0.00000 -0.03053 -0.03166 1.95995 A37 1.91073 -0.00021 0.00000 -0.00806 -0.00780 1.90293 A38 1.87363 0.00157 0.00000 0.02211 0.02142 1.89505 A39 1.91174 0.00110 0.00000 0.00991 0.00976 1.92150 A40 1.87060 0.00352 0.00000 0.01815 0.01789 1.88849 A41 2.01657 -0.00804 0.00000 -0.07556 -0.07549 1.94108 A42 1.87340 0.00159 0.00000 0.02225 0.02156 1.89496 A43 1.91218 0.00107 0.00000 0.00962 0.00946 1.92165 A44 1.91450 0.00027 0.00000 -0.00338 -0.00352 1.91098 A45 1.95114 0.00334 0.00000 0.03579 0.03569 1.98683 A46 1.95072 -0.00288 0.00000 -0.03673 -0.03814 1.91258 A47 1.83636 -0.00155 0.00000 -0.00045 -0.00061 1.83574 A48 1.99182 -0.00101 0.00000 -0.03070 -0.03182 1.96001 A49 1.81452 0.00220 0.00000 0.04221 0.04288 1.85740 A50 1.91075 -0.00022 0.00000 -0.00809 -0.00783 1.90293 D1 -1.00372 -0.00087 0.00000 -0.00807 -0.00816 -1.01188 D2 -3.13969 -0.00112 0.00000 -0.01280 -0.01269 3.13080 D3 1.03103 -0.00087 0.00000 -0.00293 -0.00269 1.02833 D4 2.12280 -0.00019 0.00000 -0.00358 -0.00368 2.11912 D5 -0.01318 -0.00044 0.00000 -0.00830 -0.00821 -0.02139 D6 -2.12564 -0.00019 0.00000 0.00157 0.00179 -2.12385 D7 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D8 3.12553 0.00084 0.00000 0.00537 0.00516 3.13070 D9 -3.12522 -0.00084 0.00000 -0.00555 -0.00534 -3.13057 D10 0.00026 0.00000 0.00000 -0.00012 -0.00012 0.00014 D11 0.95463 0.00015 0.00000 0.00576 0.00590 0.96052 D12 3.08366 0.00088 0.00000 0.01424 0.01428 3.09794 D13 -1.16916 0.00019 0.00000 0.00849 0.00849 -1.16066 D14 3.11730 -0.00019 0.00000 0.00032 0.00047 3.11777 D15 -1.03686 0.00054 0.00000 0.00880 0.00885 -1.02800 D16 0.99351 -0.00014 0.00000 0.00305 0.00307 0.99658 D17 -1.03915 -0.00119 0.00000 -0.01507 -0.01499 -1.05414 D18 1.08989 -0.00047 0.00000 -0.00659 -0.00661 1.08327 D19 3.12025 -0.00115 0.00000 -0.01234 -0.01240 3.10786 D20 -3.00630 0.00027 0.00000 -0.01819 -0.01841 -3.02471 D21 -0.97640 0.00052 0.00000 0.00056 0.00041 -0.97599 D22 1.25093 -0.00278 0.00000 -0.07044 -0.06994 1.18098 D23 -0.99405 0.00199 0.00000 0.00068 0.00052 -0.99353 D24 1.03585 0.00224 0.00000 0.01943 0.01934 1.05519 D25 -3.02001 -0.00106 0.00000 -0.05157 -0.05101 -3.07102 D26 1.13455 0.00105 0.00000 -0.00651 -0.00666 1.12789 D27 -3.11874 0.00130 0.00000 0.01224 0.01216 -3.10658 D28 -0.89141 -0.00200 0.00000 -0.05876 -0.05820 -0.94960 D29 0.00039 0.00000 0.00000 -0.00015 -0.00015 0.00024 D30 2.11241 0.00001 0.00000 0.00009 0.00001 2.11242 D31 -2.11243 0.00121 0.00000 0.01638 0.01642 -2.09601 D32 -2.11119 -0.00002 0.00000 -0.00051 -0.00044 -2.11163 D33 0.00083 -0.00001 0.00000 -0.00027 -0.00027 0.00055 D34 2.05917 0.00120 0.00000 0.01602 0.01613 2.07531 D35 2.11341 -0.00122 0.00000 -0.01669 -0.01672 2.09669 D36 -2.05775 -0.00120 0.00000 -0.01645 -0.01656 -2.07431 D37 0.00059 0.00000 0.00000 -0.00015 -0.00015 0.00044 D38 -0.95516 -0.00015 0.00000 -0.00561 -0.00574 -0.96090 D39 -3.11788 0.00019 0.00000 -0.00007 -0.00022 -3.11810 D40 1.03850 0.00120 0.00000 0.01527 0.01519 1.05368 D41 -3.08457 -0.00087 0.00000 -0.01391 -0.01395 -3.09852 D42 1.03589 -0.00053 0.00000 -0.00838 -0.00843 1.02746 D43 -1.09092 0.00048 0.00000 0.00696 0.00698 -1.08394 D44 1.16847 -0.00020 0.00000 -0.00831 -0.00831 1.16016 D45 -0.99425 0.00015 0.00000 -0.00277 -0.00279 -0.99705 D46 -3.12106 0.00115 0.00000 0.01256 0.01262 -3.10845 D47 1.00372 0.00088 0.00000 0.00814 0.00823 1.01195 D48 -2.12299 0.00020 0.00000 0.00369 0.00380 -2.11919 D49 3.13955 0.00113 0.00000 0.01294 0.01283 -3.13081 D50 0.01284 0.00045 0.00000 0.00849 0.00839 0.02123 D51 -1.03119 0.00087 0.00000 0.00300 0.00277 -1.02843 D52 2.12528 0.00019 0.00000 -0.00145 -0.00167 2.12361 D53 -1.03531 -0.00223 0.00000 -0.01939 -0.01931 -1.05462 D54 0.99477 -0.00198 0.00000 -0.00069 -0.00053 0.99424 D55 3.02060 0.00107 0.00000 0.05158 0.05103 3.07163 D56 0.97677 -0.00051 0.00000 -0.00044 -0.00029 0.97648 D57 3.00685 -0.00026 0.00000 0.01827 0.01849 3.02534 D58 -1.25051 0.00279 0.00000 0.07054 0.07005 -1.18045 D59 3.11925 -0.00130 0.00000 -0.01230 -0.01223 3.10702 D60 -1.13386 -0.00105 0.00000 0.00641 0.00656 -1.12730 D61 0.89197 0.00200 0.00000 0.05868 0.05812 0.95009 D62 1.88132 0.00142 0.00000 0.01793 0.01800 1.89932 D63 -0.19551 0.00028 0.00000 0.00321 0.00307 -0.19244 D64 -2.29442 0.00107 0.00000 0.01845 0.01929 -2.27514 D65 -0.00025 0.00000 0.00000 -0.00006 -0.00006 -0.00031 D66 -2.10156 -0.00321 0.00000 -0.04043 -0.04027 -2.14182 D67 2.20389 -0.00442 0.00000 -0.07579 -0.07546 2.12843 D68 2.10062 0.00321 0.00000 0.04048 0.04032 2.14094 D69 -0.00068 0.00000 0.00000 0.00011 0.00011 -0.00057 D70 -1.97842 -0.00121 0.00000 -0.03526 -0.03508 -2.01350 D71 -2.20480 0.00443 0.00000 0.07589 0.07555 -2.12925 D72 1.97708 0.00122 0.00000 0.03552 0.03535 2.01243 D73 -0.00066 0.00001 0.00000 0.00015 0.00015 -0.00051 D74 2.33000 0.00480 0.00000 0.04401 0.04445 2.37445 D75 -1.75114 -0.00343 0.00000 -0.02870 -0.02882 -1.77996 D76 0.32203 0.00048 0.00000 -0.00136 -0.00118 0.32086 D77 -0.32251 -0.00048 0.00000 0.00144 0.00126 -0.32125 D78 -2.33063 -0.00479 0.00000 -0.04383 -0.04427 -2.37490 D79 1.75037 0.00346 0.00000 0.02898 0.02910 1.77947 D80 -1.88032 -0.00144 0.00000 -0.01812 -0.01819 -1.89850 D81 0.19665 -0.00028 0.00000 -0.00339 -0.00326 0.19340 D82 2.29576 -0.00109 0.00000 -0.01881 -0.01964 2.27612 Item Value Threshold Converged? Maximum Force 0.013086 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.132593 0.001800 NO RMS Displacement 0.023806 0.001200 NO Predicted change in Energy=-4.209448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022036 -0.667711 -0.665643 2 6 0 0.794000 -1.291902 -0.026229 3 6 0 0.697370 -0.777563 1.434176 4 6 0 0.697391 0.775785 1.435111 5 6 0 0.793689 1.291972 -0.024658 6 6 0 2.021913 0.668884 -0.664840 7 1 0 2.819204 -1.285876 -1.070155 8 1 0 0.820095 -2.384833 -0.052727 9 1 0 -0.208020 -1.181805 1.899525 10 1 0 -0.207729 1.179526 1.901448 11 1 0 0.819465 2.384943 -0.049777 12 1 0 2.818872 1.287737 -1.068702 13 6 0 -0.431531 -0.774362 -0.821953 14 8 0 -1.695866 -1.151086 -0.250940 15 6 0 -2.312329 -0.000046 0.310031 16 6 0 -0.431559 0.775107 -0.821235 17 1 0 -3.369408 -0.000094 0.030907 18 1 0 -2.189558 -0.000264 1.400383 19 8 0 -1.696198 1.151240 -0.250611 20 1 0 1.545392 1.169700 2.004734 21 1 0 1.545081 -1.172237 2.003680 22 1 0 -0.413436 -1.188762 -1.833709 23 1 0 -0.412969 1.190507 -1.832571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518729 0.000000 3 C 2.485165 1.551344 0.000000 4 C 2.872548 2.533808 1.553348 0.000000 5 C 2.400012 2.583875 2.533861 1.551338 0.000000 6 C 1.336595 2.400057 2.872714 2.485071 1.518751 7 H 1.086847 2.278436 3.321481 3.876712 3.441087 8 H 2.183767 1.093563 2.193003 3.495458 3.677007 9 H 3.437663 2.173636 1.095305 2.206266 3.290209 10 H 3.869637 3.290495 2.206296 1.095317 2.173791 11 H 3.338287 3.677009 3.495492 2.192985 1.093563 12 H 2.149693 3.441133 3.876936 3.321424 2.278467 13 C 2.460853 1.550146 2.522806 2.961716 2.531122 14 O 3.772059 2.503948 2.950714 3.504751 3.495372 15 C 4.492709 3.381012 3.305529 3.305471 3.380633 16 C 2.850625 2.531118 2.961780 2.523019 1.550134 17 H 5.477094 4.359587 4.371762 4.371800 4.359346 18 H 4.738299 3.550376 2.989932 2.989638 3.549702 19 O 4.160060 3.495766 3.505418 2.951592 2.504076 20 H 3.276306 3.278550 2.199206 1.094871 2.167588 21 H 2.758137 2.167712 1.094859 2.199236 3.278884 22 H 2.750891 2.176126 3.475924 3.972225 3.299069 23 H 3.277795 3.298787 3.972126 3.476009 2.175975 6 7 8 9 10 6 C 0.000000 7 H 2.149661 0.000000 8 H 3.338298 2.497860 0.000000 9 H 3.869575 4.241924 2.513083 0.000000 10 H 3.437715 4.906216 4.192836 2.361332 0.000000 11 H 2.183814 4.302911 4.769777 4.192516 2.513053 12 H 1.086843 2.573614 4.302915 4.906229 4.241911 13 C 2.850794 3.300081 2.179884 2.760871 3.359267 14 O 4.159986 4.590767 2.809178 2.615172 3.504151 15 C 4.492604 5.467258 3.953591 2.889837 2.890214 16 C 2.460745 3.857081 3.484604 3.358870 2.761640 17 H 5.477037 6.415956 4.821401 3.857790 3.858321 18 H 4.738079 5.730974 4.105571 2.360439 2.360216 19 O 3.772082 5.196157 4.344502 3.504405 2.616810 20 H 2.757628 4.136109 4.170600 2.935149 1.756188 21 H 3.276903 3.329379 2.494956 1.756219 2.934891 22 H 3.278418 3.323013 2.474688 3.738887 4.427471 23 H 2.750333 4.142547 4.179874 4.427008 3.739671 11 12 13 14 15 11 H 0.000000 12 H 2.497939 0.000000 13 C 3.484602 3.857234 0.000000 14 O 4.344060 5.196099 1.437540 0.000000 15 C 3.952944 5.467038 2.327736 1.421129 0.000000 16 C 2.179858 3.299898 1.549469 2.373590 2.327642 17 H 4.820951 6.415797 3.155627 2.050601 1.093310 18 H 4.104437 5.730593 2.937459 2.072436 1.097243 19 O 2.809078 4.590616 2.373553 2.302326 1.421055 20 H 2.494955 3.328918 3.959515 4.580378 4.372909 21 H 4.170940 4.136853 3.471240 3.948100 4.372882 22 H 4.180171 4.143199 1.093483 2.037451 3.100719 23 H 2.474657 3.322309 2.209615 3.103295 3.100924 16 17 18 19 20 16 C 0.000000 17 H 3.155636 0.000000 18 H 2.937235 1.807625 0.000000 19 O 1.437498 2.050477 2.072474 0.000000 20 H 3.471331 5.423990 3.960291 3.949028 0.000000 21 H 3.959723 5.423832 3.960432 4.581077 2.341938 22 H 2.209573 3.691543 3.876402 3.102787 4.912534 23 H 1.093482 3.691966 3.876364 2.037355 4.308192 21 22 23 21 H 0.000000 22 H 4.308320 0.000000 23 H 4.912570 2.379269 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027696 -0.667702 -0.668682 2 6 0 0.799665 -1.291905 -0.029268 3 6 0 0.703031 -0.777566 1.431137 4 6 0 0.703039 0.775782 1.432072 5 6 0 0.799332 1.291970 -0.027697 6 6 0 2.027561 0.668892 -0.667879 7 1 0 2.824870 -1.285861 -1.073194 8 1 0 0.825770 -2.384835 -0.055766 9 1 0 -0.202356 -1.181816 1.896486 10 1 0 -0.202085 1.179515 1.898409 11 1 0 0.825099 2.384941 -0.052815 12 1 0 2.824515 1.287752 -1.071741 13 6 0 -0.425870 -0.774374 -0.824992 14 8 0 -1.690202 -1.151110 -0.253979 15 6 0 -2.306675 -0.000075 0.306992 16 6 0 -0.425912 0.775094 -0.824274 17 1 0 -3.363754 -0.000132 0.027868 18 1 0 -2.183904 -0.000292 1.397344 19 8 0 -1.690554 1.151216 -0.253650 20 1 0 1.551036 1.169704 2.001695 21 1 0 1.550745 -1.172233 2.000641 22 1 0 -0.407772 -1.188774 -1.836748 23 1 0 -0.407325 1.190494 -1.835610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131277 1.1749856 1.0761128 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 675.8615677025 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= 7.28D-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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000138 0.000002 Ang= -0.02 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) = -500.584502637 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.002311226 -0.003870136 0.000496316 2 6 0.000836185 -0.000363071 -0.001039658 3 6 0.000464226 -0.000852885 0.001435018 4 6 0.000473402 0.000857797 0.001452516 5 6 0.000844118 0.000362899 -0.001042418 6 6 -0.002337443 0.003868920 0.000504995 7 1 0.000589590 0.000875813 -0.000150801 8 1 -0.000151042 -0.000328208 0.000206572 9 1 -0.000181625 0.000442530 -0.000559191 10 1 -0.000185756 -0.000444231 -0.000571924 11 1 -0.000148223 0.000328227 0.000204209 12 1 0.000595095 -0.000877134 -0.000147575 13 6 -0.004584004 -0.002789364 0.001425238 14 8 0.002380152 0.005058664 0.000422369 15 6 0.008418908 -0.000016722 -0.007948765 16 6 -0.004574965 0.002793782 0.001416201 17 1 -0.002142819 -0.000004696 0.001961764 18 1 -0.001890005 0.000001891 0.002514576 19 8 0.002387398 -0.005033793 0.000438642 20 1 0.000091406 -0.000525410 0.000126543 21 1 0.000099032 0.000523683 0.000124428 22 1 0.000666569 0.000466224 -0.000633352 23 1 0.000661027 -0.000474781 -0.000635706 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418908 RMS 0.002200963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005102606 RMS 0.000929473 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.32D-03 DEPred=-4.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6667D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08829 0.09160 0.10042 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15554 0.15994 Eigenvalues --- 0.16327 0.19021 0.20794 0.23700 0.24190 Eigenvalues --- 0.25246 0.25771 0.27140 0.27757 0.27793 Eigenvalues --- 0.29953 0.32052 0.32908 0.32922 0.32936 Eigenvalues --- 0.33107 0.33157 0.33255 0.33293 0.33751 Eigenvalues --- 0.34373 0.35006 0.36129 0.36211 0.36262 Eigenvalues --- 0.39356 0.39438 0.51659 RFO step: Lambda=-5.90087588D-04 EMin= 3.65403399D-03 Quartic linear search produced a step of 0.10699. Iteration 1 RMS(Cart)= 0.00893414 RMS(Int)= 0.00009061 Iteration 2 RMS(Cart)= 0.00007468 RMS(Int)= 0.00004042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86998 -0.00169 0.00021 -0.00621 -0.00601 2.86398 R2 2.52580 0.00265 -0.00111 0.00542 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05504 R4 2.93161 0.00114 0.00011 0.00432 0.00442 2.93604 R5 2.06653 0.00032 -0.00274 0.00189 -0.00084 2.06569 R6 2.92935 -0.00013 -0.00073 -0.00004 -0.00075 2.92860 R7 2.93540 0.00055 0.00187 0.00092 0.00275 2.93815 R8 2.06983 -0.00025 -0.00193 -0.00026 -0.00218 2.06764 R9 2.06898 -0.00005 -0.00175 0.00037 -0.00138 2.06760 R10 2.93160 0.00114 0.00012 0.00431 0.00441 2.93602 R11 2.06985 -0.00025 -0.00191 -0.00027 -0.00218 2.06767 R12 2.06901 -0.00005 -0.00176 0.00035 -0.00141 2.06760 R13 2.87002 -0.00169 0.00019 -0.00621 -0.00603 2.86400 R14 2.06653 0.00032 -0.00274 0.00190 -0.00085 2.06569 R15 2.92933 -0.00013 -0.00074 -0.00004 -0.00076 2.92857 R16 2.05384 -0.00001 0.00175 -0.00054 0.00120 2.05504 R17 2.71656 -0.00510 -0.00128 -0.01357 -0.01487 2.70169 R18 2.92807 0.00058 -0.00164 0.00646 0.00481 2.93288 R19 2.06638 0.00042 -0.00270 0.00222 -0.00048 2.06591 R20 2.68554 -0.00403 -0.00354 -0.01166 -0.01516 2.67038 R21 2.06606 0.00157 -0.00123 0.00551 0.00428 2.07034 R22 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08071 R23 2.68540 -0.00401 -0.00353 -0.01159 -0.01508 2.67032 R24 2.71648 -0.00509 -0.00127 -0.01352 -0.01481 2.70167 R25 2.06638 0.00042 -0.00271 0.00222 -0.00049 2.06589 A1 1.99398 0.00013 -0.00063 0.00293 0.00229 1.99627 A2 2.11299 0.00102 0.00351 0.00494 0.00844 2.12143 A3 2.17616 -0.00115 -0.00287 -0.00792 -0.01080 2.16536 A4 1.88645 0.00004 0.00132 -0.00068 0.00064 1.88709 A5 1.96196 0.00033 -0.00135 0.00451 0.00317 1.96513 A6 1.86077 -0.00064 0.00164 -0.00655 -0.00492 1.85585 A7 1.93441 -0.00006 0.00034 -0.00007 0.00025 1.93465 A8 1.90001 0.00007 -0.00076 0.00008 -0.00068 1.89933 A9 1.91782 0.00023 -0.00110 0.00234 0.00124 1.91906 A10 1.90934 0.00012 -0.00112 0.00220 0.00108 1.91042 A11 1.90612 -0.00025 -0.00007 -0.00442 -0.00449 1.90163 A12 1.89856 0.00036 -0.00138 0.00604 0.00467 1.90323 A13 1.94854 -0.00018 0.00134 -0.00536 -0.00405 1.94449 A14 1.93923 -0.00030 0.00105 -0.00289 -0.00185 1.93738 A15 1.86082 0.00028 0.00016 0.00466 0.00482 1.86564 A16 1.90940 0.00011 -0.00112 0.00215 0.00103 1.91043 A17 1.94857 -0.00018 0.00133 -0.00539 -0.00408 1.94449 A18 1.93918 -0.00030 0.00105 -0.00284 -0.00180 1.93738 A19 1.90633 -0.00025 -0.00008 -0.00452 -0.00459 1.90173 A20 1.89839 0.00036 -0.00138 0.00613 0.00476 1.90315 A21 1.86075 0.00028 0.00017 0.00470 0.00487 1.86561 A22 1.88633 0.00004 0.00133 -0.00061 0.00072 1.88705 A23 1.93439 -0.00006 0.00035 -0.00006 0.00027 1.93466 A24 1.90026 0.00007 -0.00077 -0.00004 -0.00081 1.89945 A25 1.96200 0.00033 -0.00137 0.00450 0.00314 1.96514 A26 1.86065 -0.00064 0.00164 -0.00649 -0.00485 1.85579 A27 1.91780 0.00023 -0.00110 0.00234 0.00124 1.91903 A28 1.99390 0.00014 -0.00063 0.00300 0.00237 1.99627 A29 2.17622 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A30 2.11301 0.00102 0.00351 0.00492 0.00842 2.12143 A31 1.98662 -0.00027 0.00384 -0.00713 -0.00330 1.98332 A32 1.91096 0.00026 -0.00038 0.00172 0.00132 1.91228 A33 1.91277 0.00002 -0.00410 0.00245 -0.00182 1.91095 A34 1.83575 -0.00053 -0.00007 -0.00253 -0.00264 1.83311 A35 1.85747 0.00069 0.00459 0.00818 0.01285 1.87033 A36 1.95995 -0.00020 -0.00339 -0.00299 -0.00649 1.95346 A37 1.90293 -0.00002 -0.00083 -0.00115 -0.00195 1.90098 A38 1.89505 0.00030 0.00229 0.00480 0.00695 1.90199 A39 1.92150 0.00034 0.00104 0.00510 0.00609 1.92759 A40 1.88849 0.00106 0.00191 0.00310 0.00494 1.89343 A41 1.94108 -0.00226 -0.00808 -0.02228 -0.03034 1.91074 A42 1.89496 0.00031 0.00231 0.00485 0.00702 1.90198 A43 1.92165 0.00034 0.00101 0.00507 0.00603 1.92768 A44 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91227 A45 1.98683 -0.00027 0.00382 -0.00718 -0.00337 1.98346 A46 1.91258 0.00002 -0.00408 0.00253 -0.00172 1.91086 A47 1.83574 -0.00053 -0.00007 -0.00255 -0.00266 1.83309 A48 1.96001 -0.00020 -0.00340 -0.00303 -0.00654 1.95346 A49 1.85740 0.00069 0.00459 0.00823 0.01290 1.87030 A50 1.90293 -0.00003 -0.00084 -0.00115 -0.00195 1.90098 D1 -1.01188 0.00027 -0.00087 0.00429 0.00341 -1.00847 D2 3.13080 0.00010 -0.00136 0.00191 0.00057 3.13137 D3 1.02833 0.00004 -0.00029 0.00065 0.00040 1.02874 D4 2.11912 0.00011 -0.00039 -0.00200 -0.00242 2.11670 D5 -0.02139 -0.00006 -0.00088 -0.00438 -0.00526 -0.02665 D6 -2.12385 -0.00013 0.00019 -0.00563 -0.00543 -2.12928 D7 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D8 3.13070 -0.00016 0.00055 -0.00655 -0.00597 3.12473 D9 -3.13057 0.00015 -0.00057 0.00644 0.00584 -3.12473 D10 0.00014 0.00000 -0.00001 -0.00010 -0.00011 0.00003 D11 0.96052 -0.00027 0.00063 -0.00452 -0.00388 0.95664 D12 3.09794 -0.00058 0.00153 -0.01258 -0.01105 3.08689 D13 -1.16066 -0.00019 0.00091 -0.00610 -0.00519 -1.16586 D14 3.11777 0.00014 0.00005 0.00061 0.00068 3.11845 D15 -1.02800 -0.00018 0.00095 -0.00744 -0.00649 -1.03449 D16 0.99658 0.00022 0.00033 -0.00096 -0.00063 0.99595 D17 -1.05414 0.00043 -0.00160 0.00353 0.00193 -1.05221 D18 1.08327 0.00012 -0.00071 -0.00453 -0.00523 1.07804 D19 3.10786 0.00051 -0.00133 0.00195 0.00062 3.10848 D20 -3.02471 0.00057 -0.00197 0.00689 0.00491 -3.01980 D21 -0.97599 -0.00008 0.00004 0.00040 0.00042 -0.97557 D22 1.18098 -0.00014 -0.00748 -0.00059 -0.00802 1.17297 D23 -0.99353 0.00031 0.00006 0.00267 0.00273 -0.99080 D24 1.05519 -0.00034 0.00207 -0.00382 -0.00176 1.05343 D25 -3.07102 -0.00040 -0.00546 -0.00481 -0.01020 -3.08122 D26 1.12789 0.00043 -0.00071 0.00410 0.00338 1.13127 D27 -3.10658 -0.00023 0.00130 -0.00240 -0.00111 -3.10769 D28 -0.94960 -0.00028 -0.00623 -0.00339 -0.00955 -0.95915 D29 0.00024 0.00000 -0.00002 -0.00016 -0.00017 0.00006 D30 2.11242 -0.00036 0.00000 -0.00788 -0.00788 2.10454 D31 -2.09601 -0.00033 0.00176 -0.00739 -0.00563 -2.10164 D32 -2.11163 0.00035 -0.00005 0.00739 0.00735 -2.10428 D33 0.00055 0.00000 -0.00003 -0.00033 -0.00036 0.00019 D34 2.07531 0.00002 0.00173 0.00016 0.00189 2.07720 D35 2.09669 0.00033 -0.00179 0.00697 0.00517 2.10186 D36 -2.07431 -0.00003 -0.00177 -0.00076 -0.00254 -2.07685 D37 0.00044 0.00000 -0.00002 -0.00027 -0.00028 0.00016 D38 -0.96090 0.00027 -0.00061 0.00479 0.00416 -0.95674 D39 -3.11810 -0.00014 -0.00002 -0.00039 -0.00043 -3.11853 D40 1.05368 -0.00043 0.00162 -0.00322 -0.00160 1.05208 D41 -3.09852 0.00058 -0.00149 0.01297 0.01147 -3.08705 D42 1.02746 0.00018 -0.00090 0.00779 0.00688 1.03434 D43 -1.08394 -0.00011 0.00075 0.00496 0.00570 -1.07823 D44 1.16016 0.00019 -0.00089 0.00644 0.00556 1.16572 D45 -0.99705 -0.00022 -0.00030 0.00127 0.00097 -0.99607 D46 -3.10845 -0.00051 0.00135 -0.00156 -0.00021 -3.10865 D47 1.01195 -0.00027 0.00088 -0.00430 -0.00342 1.00853 D48 -2.11919 -0.00010 0.00041 0.00206 0.00250 -2.11670 D49 -3.13081 -0.00010 0.00137 -0.00187 -0.00052 -3.13133 D50 0.02123 0.00007 0.00090 0.00449 0.00539 0.02663 D51 -1.02843 -0.00004 0.00030 -0.00059 -0.00033 -1.02876 D52 2.12361 0.00013 -0.00018 0.00577 0.00558 2.12920 D53 -1.05462 0.00034 -0.00207 0.00351 0.00146 -1.05317 D54 0.99424 -0.00032 -0.00006 -0.00306 -0.00311 0.99112 D55 3.07163 0.00040 0.00546 0.00451 0.00990 3.08153 D56 0.97648 0.00008 -0.00003 -0.00066 -0.00067 0.97581 D57 3.02534 -0.00057 0.00198 -0.00723 -0.00524 3.02010 D58 -1.18045 0.00014 0.00749 0.00034 0.00778 -1.17267 D59 3.10702 0.00022 -0.00131 0.00216 0.00087 3.10789 D60 -1.12730 -0.00043 0.00070 -0.00441 -0.00370 -1.13101 D61 0.95009 0.00029 0.00622 0.00316 0.00932 0.95941 D62 1.89932 -0.00016 0.00193 -0.01037 -0.00841 1.89091 D63 -0.19244 0.00002 0.00033 -0.00676 -0.00643 -0.19887 D64 -2.27514 0.00017 0.00206 -0.00599 -0.00381 -2.27895 D65 -0.00031 0.00000 -0.00001 0.00015 0.00015 -0.00017 D66 -2.14182 0.00049 -0.00431 0.00932 0.00503 -2.13680 D67 2.12843 0.00008 -0.00807 0.00252 -0.00551 2.12292 D68 2.14094 -0.00049 0.00431 -0.00893 -0.00463 2.13631 D69 -0.00057 0.00000 0.00001 0.00024 0.00025 -0.00032 D70 -2.01350 -0.00041 -0.00375 -0.00656 -0.01029 -2.02380 D71 -2.12925 -0.00008 0.00808 -0.00216 0.00589 -2.12336 D72 2.01243 0.00041 0.00378 0.00701 0.01077 2.02320 D73 -0.00051 0.00000 0.00002 0.00021 0.00023 -0.00028 D74 2.37445 0.00137 0.00476 0.02230 0.02715 2.40159 D75 -1.77996 -0.00102 -0.00308 0.00106 -0.00207 -1.78203 D76 0.32086 0.00026 -0.00013 0.01219 0.01211 0.33297 D77 -0.32125 -0.00025 0.00013 -0.01203 -0.01194 -0.33319 D78 -2.37490 -0.00137 -0.00474 -0.02210 -0.02693 -2.40183 D79 1.77947 0.00102 0.00311 -0.00088 0.00228 1.78175 D80 -1.89850 0.00015 -0.00195 0.01005 0.00807 -1.89044 D81 0.19340 -0.00002 -0.00035 0.00636 0.00601 0.19941 D82 2.27612 -0.00018 -0.00210 0.00556 0.00334 2.27946 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.059655 0.001800 NO RMS Displacement 0.008949 0.001200 NO Predicted change in Energy=-3.404459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014200 -0.668929 -0.666675 2 6 0 0.790887 -1.294941 -0.027529 3 6 0 0.691532 -0.778230 1.434343 4 6 0 0.691470 0.776574 1.435260 5 6 0 0.790695 1.295028 -0.025993 6 6 0 2.014117 0.669944 -0.665865 7 1 0 2.819531 -1.277782 -1.070846 8 1 0 0.816321 -2.387464 -0.053092 9 1 0 -0.218616 -1.177966 1.891513 10 1 0 -0.218633 1.175699 1.893082 11 1 0 0.815959 2.387582 -0.050264 12 1 0 2.819356 1.279387 -1.069324 13 6 0 -0.431806 -0.775569 -0.825645 14 8 0 -1.688790 -1.146620 -0.254438 15 6 0 -2.291684 -0.000125 0.310307 16 6 0 -0.431835 0.776446 -0.824843 17 1 0 -3.358862 -0.000129 0.062475 18 1 0 -2.168885 -0.000535 1.404504 19 8 0 -1.689012 1.146829 -0.253659 20 1 0 1.535224 1.168431 2.011144 21 1 0 1.535226 -1.170702 2.009896 22 1 0 -0.405363 -1.183245 -1.839673 23 1 0 -0.405128 1.185174 -1.838433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515551 0.000000 3 C 2.485091 1.553683 0.000000 4 C 2.873539 2.537875 1.554804 0.000000 5 C 2.400952 2.589970 2.537876 1.553673 0.000000 6 C 1.338873 2.400945 2.873553 2.485053 1.515562 7 H 1.087480 2.281272 3.324741 3.876801 3.439077 8 H 2.182833 1.093118 2.194919 3.498845 3.682681 9 H 3.433499 2.171520 1.094149 2.203781 3.288044 10 H 3.865301 3.288151 2.203788 1.094161 2.171596 11 H 3.340360 3.682679 3.498844 2.194909 1.093115 12 H 2.146238 3.439068 3.876825 3.324705 2.281283 13 C 2.453485 1.549747 2.523775 2.963543 2.534033 14 O 3.756363 2.494451 2.941705 3.495625 3.487360 15 C 4.465695 3.360495 3.281537 3.281461 3.360294 16 C 2.845561 2.534049 2.963595 2.523862 1.549732 17 H 5.463401 4.347994 4.346625 4.346607 4.347882 18 H 4.715372 3.533617 2.964403 2.964199 3.533259 19 O 4.145038 3.487589 3.496025 2.942148 2.494542 20 H 3.282686 3.283051 2.198637 1.094127 2.172619 21 H 2.765000 2.172689 1.094127 2.198639 3.283138 22 H 2.737651 2.174249 3.476550 3.971035 3.295729 23 H 3.265557 3.295572 3.970980 3.476571 2.174166 6 7 8 9 10 6 C 0.000000 7 H 2.146238 0.000000 8 H 3.340351 2.506006 0.000000 9 H 3.865236 4.244511 2.513060 0.000000 10 H 3.433536 4.902538 4.189851 2.353665 0.000000 11 H 2.182849 4.300091 4.775047 4.189747 2.513093 12 H 1.087479 2.557169 4.300078 4.902490 4.244523 13 C 2.845624 3.299020 2.180107 2.755053 3.353262 14 O 4.144961 4.583524 2.802823 2.601441 3.488032 15 C 4.465627 5.446514 3.935879 2.860967 2.860993 16 C 2.453426 3.853797 3.487667 3.353174 2.755354 17 H 5.463367 6.410098 4.810912 3.820185 3.820305 18 H 4.715239 5.713406 4.090656 2.329607 2.329318 19 O 3.756395 5.183965 4.336836 3.488337 2.602181 20 H 2.764815 4.139090 4.174001 2.931867 1.757841 21 H 3.282835 3.339443 2.500651 1.757848 2.931768 22 H 3.265887 3.316621 2.476798 3.735860 4.419609 23 H 2.737357 4.129621 4.176496 4.419469 3.736184 11 12 13 14 15 11 H 0.000000 12 H 2.506029 0.000000 13 C 3.487644 3.853865 0.000000 14 O 4.336594 5.183911 1.429674 0.000000 15 C 3.935557 5.446399 2.313190 1.413107 0.000000 16 C 2.180074 3.298934 1.552015 2.367168 2.313151 17 H 4.810718 6.410032 3.155585 2.050369 1.095577 18 H 4.090080 5.713193 2.931157 2.072701 1.101066 19 O 2.802806 4.583478 2.367139 2.293449 1.413073 20 H 2.500614 3.339250 3.961781 4.570185 4.347826 21 H 4.174086 4.139266 3.473563 3.939806 4.347884 22 H 4.176652 4.129989 1.093230 2.039975 3.095221 23 H 2.476769 3.316278 2.207026 3.097434 3.095337 16 17 18 19 20 16 C 0.000000 17 H 3.155612 0.000000 18 H 2.931046 1.793623 0.000000 19 O 1.429660 2.050329 2.072734 0.000000 20 H 3.473585 5.395824 3.931274 3.940241 0.000000 21 H 3.961876 5.395811 3.931441 4.570595 2.339133 22 H 2.207027 3.706897 3.877305 3.097166 4.911725 23 H 1.093223 3.707147 3.877291 2.039936 4.310972 21 22 23 21 H 0.000000 22 H 4.311059 0.000000 23 H 4.911696 2.368419 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020129 -0.669149 -0.666214 2 6 0 0.796173 -1.294964 -0.028106 3 6 0 0.695344 -0.777795 1.433503 4 6 0 0.695277 0.777009 1.433933 5 6 0 0.795973 1.295006 -0.027381 6 6 0 2.020042 0.669724 -0.665823 7 1 0 2.825869 -1.278126 -1.069382 8 1 0 0.821636 -2.387495 -0.053301 9 1 0 -0.215264 -1.177391 1.889880 10 1 0 -0.215288 1.176275 1.890713 11 1 0 0.821259 2.387552 -0.051969 12 1 0 2.825685 1.279043 -1.068662 13 6 0 -0.425715 -0.775845 -0.827617 14 8 0 -1.683274 -1.146721 -0.257561 15 6 0 -2.286740 -0.000051 0.306217 16 6 0 -0.425749 0.776170 -0.827301 17 1 0 -3.353667 -0.000136 0.057309 18 1 0 -2.165044 -0.000118 1.400537 19 8 0 -1.683503 1.146728 -0.257501 20 1 0 1.538448 1.169049 2.010545 21 1 0 1.538458 -1.170084 2.010030 22 1 0 -0.398250 -1.183838 -1.841490 23 1 0 -0.398021 1.184581 -1.840991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115776 1.1830234 1.0837364 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 677.1220834165 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= 7.21D-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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000670 0.000008 Ang= 0.08 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) = -500.584850633 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029774 -0.001063637 0.000233638 2 6 0.001107056 0.000594553 -0.000406196 3 6 0.000145249 0.000256504 -0.000120978 4 6 0.000142311 -0.000256691 -0.000115656 5 6 0.001110754 -0.000591954 -0.000407534 6 6 0.000025864 0.001066202 0.000232629 7 1 -0.000187088 0.000433261 0.000044830 8 1 -0.000149445 -0.000600326 0.000170955 9 1 -0.000335278 -0.000113444 0.000198408 10 1 -0.000332094 0.000113022 0.000191024 11 1 -0.000146946 0.000602010 0.000171330 12 1 -0.000186064 -0.000432459 0.000044811 13 6 -0.000807296 -0.001273480 0.000982618 14 8 0.000545246 0.001256878 -0.000663267 15 6 -0.000274153 -0.000011765 -0.000579908 16 6 -0.000808311 0.001262625 0.000976981 17 1 -0.000828264 0.000000427 0.000009434 18 1 0.000037453 0.000002330 0.000819794 19 8 0.000551149 -0.001242708 -0.000654458 20 1 0.000314865 -0.000008726 0.000061418 21 1 0.000315808 0.000007314 0.000056898 22 1 -0.000133297 -0.000282523 -0.000621697 23 1 -0.000137293 0.000282588 -0.000625076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273480 RMS 0.000560238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834914 RMS 0.000281125 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-04 DEPred=-3.40D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5491D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01278 0.01608 Eigenvalues --- 0.01830 0.01969 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07798 0.08198 Eigenvalues --- 0.08457 0.08763 0.08870 0.10193 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14981 0.15985 Eigenvalues --- 0.16309 0.19024 0.20780 0.23678 0.24185 Eigenvalues --- 0.25476 0.25781 0.27276 0.27763 0.27804 Eigenvalues --- 0.30066 0.32620 0.32908 0.32935 0.32940 Eigenvalues --- 0.33109 0.33157 0.33257 0.33293 0.33746 Eigenvalues --- 0.34294 0.35728 0.36092 0.36211 0.36752 Eigenvalues --- 0.38162 0.39336 0.51232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62569105D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02906 -0.02906 Iteration 1 RMS(Cart)= 0.00480826 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86398 -0.00029 -0.00017 -0.00108 -0.00126 2.86272 R2 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R3 2.05504 -0.00040 0.00003 -0.00092 -0.00089 2.05415 R4 2.93604 0.00015 0.00013 0.00070 0.00083 2.93687 R5 2.06569 0.00059 -0.00002 0.00158 0.00156 2.06725 R6 2.92860 0.00082 -0.00002 0.00294 0.00292 2.93151 R7 2.93815 -0.00004 0.00008 -0.00016 -0.00008 2.93808 R8 2.06764 0.00040 -0.00006 0.00098 0.00092 2.06856 R9 2.06760 0.00027 -0.00004 0.00062 0.00058 2.06818 R10 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R11 2.06767 0.00040 -0.00006 0.00097 0.00090 2.06857 R12 2.06760 0.00027 -0.00004 0.00062 0.00058 2.06818 R13 2.86400 -0.00029 -0.00018 -0.00110 -0.00127 2.86273 R14 2.06569 0.00059 -0.00002 0.00159 0.00156 2.06725 R15 2.92857 0.00083 -0.00002 0.00296 0.00293 2.93150 R16 2.05504 -0.00040 0.00003 -0.00092 -0.00089 2.05415 R17 2.70169 -0.00042 -0.00043 -0.00193 -0.00236 2.69933 R18 2.93288 0.00083 0.00014 0.00307 0.00321 2.93609 R19 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R20 2.67038 -0.00015 -0.00044 -0.00139 -0.00183 2.66855 R21 2.07034 0.00080 0.00012 0.00255 0.00267 2.07301 R22 2.08071 0.00082 0.00021 0.00280 0.00301 2.08372 R23 2.67032 -0.00014 -0.00044 -0.00136 -0.00180 2.66852 R24 2.70167 -0.00042 -0.00043 -0.00192 -0.00235 2.69932 R25 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A3 2.16536 -0.00029 -0.00031 -0.00257 -0.00289 2.16247 A4 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88543 A5 1.96513 0.00014 0.00009 0.00200 0.00209 1.96721 A6 1.85585 0.00005 -0.00014 0.00010 -0.00004 1.85581 A7 1.93465 -0.00004 0.00001 -0.00143 -0.00143 1.93323 A8 1.89933 0.00021 -0.00002 0.00141 0.00139 1.90073 A9 1.91906 -0.00011 0.00004 -0.00033 -0.00029 1.91877 A10 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A11 1.90163 0.00003 -0.00013 0.00085 0.00072 1.90235 A12 1.90323 -0.00006 0.00014 -0.00100 -0.00087 1.90237 A13 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A14 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A15 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A16 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A17 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A18 1.93738 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A19 1.90173 0.00003 -0.00013 0.00078 0.00065 1.90238 A20 1.90315 -0.00006 0.00014 -0.00094 -0.00080 1.90235 A21 1.86561 0.00006 0.00014 0.00103 0.00117 1.86678 A22 1.88705 -0.00025 0.00002 -0.00166 -0.00163 1.88542 A23 1.93466 -0.00004 0.00001 -0.00143 -0.00142 1.93324 A24 1.89945 0.00021 -0.00002 0.00135 0.00132 1.90077 A25 1.96514 0.00014 0.00009 0.00198 0.00207 1.96721 A26 1.85579 0.00005 -0.00014 0.00013 -0.00001 1.85578 A27 1.91903 -0.00010 0.00004 -0.00031 -0.00027 1.91876 A28 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A29 2.16536 -0.00029 -0.00032 -0.00257 -0.00289 2.16247 A30 2.12143 0.00024 0.00024 0.00222 0.00246 2.12390 A31 1.98332 0.00070 -0.00010 0.00580 0.00570 1.98903 A32 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A33 1.91095 -0.00011 -0.00005 -0.00092 -0.00098 1.90997 A34 1.83311 -0.00041 -0.00008 -0.00172 -0.00180 1.83131 A35 1.87033 -0.00020 0.00037 -0.00149 -0.00112 1.86921 A36 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A37 1.90098 0.00083 -0.00006 0.00363 0.00358 1.90456 A38 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A39 1.92759 0.00015 0.00018 0.00038 0.00056 1.92814 A40 1.89343 -0.00081 0.00014 -0.00298 -0.00284 1.89060 A41 1.91074 -0.00014 -0.00088 -0.00280 -0.00368 1.90706 A42 1.90198 0.00033 0.00020 0.00257 0.00277 1.90475 A43 1.92768 0.00014 0.00018 0.00034 0.00051 1.92819 A44 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A45 1.98346 0.00070 -0.00010 0.00573 0.00564 1.98910 A46 1.91086 -0.00011 -0.00005 -0.00088 -0.00093 1.90993 A47 1.83309 -0.00040 -0.00008 -0.00171 -0.00179 1.83129 A48 1.95346 0.00017 -0.00019 -0.00116 -0.00136 1.95210 A49 1.87030 -0.00020 0.00037 -0.00149 -0.00111 1.86919 A50 1.90098 0.00083 -0.00006 0.00363 0.00358 1.90456 D1 -1.00847 -0.00004 0.00010 -0.00056 -0.00046 -1.00893 D2 3.13137 0.00010 0.00002 0.00114 0.00116 3.13253 D3 1.02874 0.00012 0.00001 0.00031 0.00032 1.02906 D4 2.11670 -0.00007 -0.00007 0.00065 0.00058 2.11728 D5 -0.02665 0.00008 -0.00015 0.00234 0.00219 -0.02446 D6 -2.12928 0.00009 -0.00016 0.00151 0.00136 -2.12793 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.12473 -0.00002 -0.00017 0.00126 0.00109 3.12581 D9 -3.12473 0.00002 0.00017 -0.00126 -0.00109 -3.12581 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 0.95664 0.00004 -0.00011 0.00044 0.00033 0.95697 D12 3.08689 0.00004 -0.00032 0.00159 0.00126 3.08815 D13 -1.16586 0.00009 -0.00015 0.00272 0.00257 -1.16329 D14 3.11845 0.00002 0.00002 0.00086 0.00088 3.11933 D15 -1.03449 0.00001 -0.00019 0.00201 0.00182 -1.03267 D16 0.99595 0.00006 -0.00002 0.00314 0.00313 0.99907 D17 -1.05221 0.00000 0.00006 0.00048 0.00053 -1.05168 D18 1.07804 -0.00001 -0.00015 0.00162 0.00147 1.07951 D19 3.10848 0.00005 0.00002 0.00276 0.00278 3.11125 D20 -3.01980 0.00018 0.00014 -0.00096 -0.00081 -3.02061 D21 -0.97557 0.00001 0.00001 0.00016 0.00017 -0.97540 D22 1.17297 0.00005 -0.00023 -0.00222 -0.00246 1.17051 D23 -0.99080 0.00002 0.00008 -0.00217 -0.00209 -0.99289 D24 1.05343 -0.00015 -0.00005 -0.00105 -0.00110 1.05233 D25 -3.08122 -0.00011 -0.00030 -0.00344 -0.00373 -3.08495 D26 1.13127 0.00004 0.00010 -0.00324 -0.00315 1.12812 D27 -3.10769 -0.00013 -0.00003 -0.00213 -0.00216 -3.10985 D28 -0.95915 -0.00009 -0.00028 -0.00451 -0.00479 -0.96394 D29 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00002 D30 2.10454 0.00005 -0.00023 0.00138 0.00115 2.10569 D31 -2.10164 0.00005 -0.00016 0.00187 0.00171 -2.09994 D32 -2.10428 -0.00005 0.00021 -0.00154 -0.00132 -2.10561 D33 0.00019 0.00000 -0.00001 -0.00013 -0.00014 0.00006 D34 2.07720 0.00000 0.00005 0.00036 0.00042 2.07762 D35 2.10186 -0.00005 0.00015 -0.00201 -0.00186 2.10000 D36 -2.07685 0.00000 -0.00007 -0.00060 -0.00067 -2.07752 D37 0.00016 0.00000 -0.00001 -0.00011 -0.00012 0.00004 D38 -0.95674 -0.00004 0.00012 -0.00039 -0.00026 -0.95700 D39 -3.11853 -0.00002 -0.00001 -0.00081 -0.00083 -3.11935 D40 1.05208 0.00000 -0.00005 -0.00041 -0.00046 1.05163 D41 -3.08705 -0.00004 0.00033 -0.00148 -0.00115 -3.08820 D42 1.03434 -0.00001 0.00020 -0.00191 -0.00171 1.03264 D43 -1.07823 0.00000 0.00017 -0.00150 -0.00134 -1.07957 D44 1.16572 -0.00009 0.00016 -0.00262 -0.00246 1.16325 D45 -0.99607 -0.00006 0.00003 -0.00305 -0.00302 -0.99910 D46 -3.10865 -0.00005 -0.00001 -0.00265 -0.00265 -3.11130 D47 1.00853 0.00004 -0.00010 0.00050 0.00040 1.00893 D48 -2.11670 0.00007 0.00007 -0.00065 -0.00057 -2.11727 D49 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D50 0.02663 -0.00008 0.00016 -0.00232 -0.00217 0.02446 D51 -1.02876 -0.00012 -0.00001 -0.00032 -0.00033 -1.02909 D52 2.12920 -0.00009 0.00016 -0.00146 -0.00130 2.12790 D53 -1.05317 0.00015 0.00004 0.00090 0.00094 -1.05222 D54 0.99112 -0.00002 -0.00009 0.00199 0.00190 0.99302 D55 3.08153 0.00011 0.00029 0.00325 0.00354 3.08507 D56 0.97581 -0.00001 -0.00002 -0.00030 -0.00032 0.97550 D57 3.02010 -0.00018 -0.00015 0.00080 0.00064 3.02074 D58 -1.17267 -0.00005 0.00023 0.00205 0.00228 -1.17039 D59 3.10789 0.00013 0.00003 0.00200 0.00202 3.10991 D60 -1.13101 -0.00004 -0.00011 0.00309 0.00298 -1.12802 D61 0.95941 0.00009 0.00027 0.00435 0.00462 0.96402 D62 1.89091 -0.00006 -0.00024 0.00239 0.00215 1.89306 D63 -0.19887 0.00000 -0.00019 0.00089 0.00070 -0.19817 D64 -2.27895 0.00010 -0.00011 0.00381 0.00370 -2.27524 D65 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007 D66 -2.13680 -0.00051 0.00015 -0.00546 -0.00531 -2.14211 D67 2.12292 -0.00013 -0.00016 -0.00213 -0.00229 2.12062 D68 2.13631 0.00052 -0.00013 0.00572 0.00559 2.14189 D69 -0.00032 0.00000 0.00001 0.00017 0.00017 -0.00015 D70 -2.02380 0.00039 -0.00030 0.00349 0.00319 -2.02060 D71 -2.12336 0.00013 0.00017 0.00239 0.00256 -2.12080 D72 2.02320 -0.00038 0.00031 -0.00317 -0.00285 2.02034 D73 -0.00028 0.00000 0.00001 0.00016 0.00016 -0.00011 D74 2.40159 -0.00004 0.00079 0.00058 0.00137 2.40296 D75 -1.78203 0.00009 -0.00006 -0.00101 -0.00107 -1.78310 D76 0.33297 -0.00015 0.00035 -0.00226 -0.00191 0.33106 D77 -0.33319 0.00015 -0.00035 0.00238 0.00203 -0.33117 D78 -2.40183 0.00004 -0.00078 -0.00047 -0.00125 -2.40308 D79 1.78175 -0.00009 0.00007 0.00115 0.00122 1.78296 D80 -1.89044 0.00006 0.00023 -0.00264 -0.00241 -1.89285 D81 0.19941 0.00000 0.00017 -0.00117 -0.00099 0.19841 D82 2.27946 -0.00011 0.00010 -0.00408 -0.00399 2.27548 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027511 0.001800 NO RMS Displacement 0.004805 0.001200 NO Predicted change in Energy=-3.099948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013542 -0.669328 -0.666249 2 6 0 0.791848 -1.295632 -0.025869 3 6 0 0.696735 -0.778178 1.436489 4 6 0 0.696681 0.776584 1.437387 5 6 0 0.791722 1.295734 -0.024369 6 6 0 2.013477 0.670285 -0.665475 7 1 0 2.819091 -1.275335 -1.072985 8 1 0 0.816206 -2.389045 -0.049576 9 1 0 -0.211824 -1.178277 1.897652 10 1 0 -0.211885 1.176081 1.899065 11 1 0 0.815981 2.389176 -0.046821 12 1 0 2.818968 1.276839 -1.071512 13 6 0 -0.433242 -0.776398 -0.823399 14 8 0 -1.692153 -1.144667 -0.257791 15 6 0 -2.299542 -0.000184 0.303787 16 6 0 -0.433283 0.777314 -0.822546 17 1 0 -3.367450 -0.000118 0.052864 18 1 0 -2.183443 -0.000717 1.400315 19 8 0 -1.692297 1.144877 -0.256719 20 1 0 1.543834 1.166948 2.009871 21 1 0 1.543897 -1.169137 2.008554 22 1 0 -0.405504 -1.183029 -1.838869 23 1 0 -0.405452 1.185066 -1.837561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514886 0.000000 3 C 2.483412 1.554123 0.000000 4 C 2.872293 2.538554 1.554763 0.000000 5 C 2.401317 2.591367 2.538551 1.554117 0.000000 6 C 1.339613 2.401313 2.872300 2.483401 1.514889 7 H 1.087009 2.281793 3.324007 3.875173 3.438055 8 H 2.184336 1.093941 2.194893 3.499508 3.684947 9 H 3.432909 2.172800 1.094636 2.204247 3.289681 10 H 3.865086 3.289714 2.204245 1.094639 2.172818 11 H 3.342498 3.684947 3.499509 2.194894 1.093941 12 H 2.144882 3.438051 3.875182 3.323993 2.281796 13 C 2.454162 1.551291 2.526647 2.966417 2.536281 14 O 3.758318 2.499368 2.951557 3.503050 3.489940 15 C 4.471176 3.368019 3.296356 3.296326 3.367937 16 C 2.846780 2.536286 2.966435 2.526681 1.551284 17 H 5.469921 4.357099 4.363186 4.363178 4.357053 18 H 4.725718 3.544455 2.983485 2.983402 3.544308 19 O 4.146359 3.490036 3.503223 2.951754 2.499419 20 H 3.279352 3.282380 2.197694 1.094436 2.172645 21 H 2.761330 2.172661 1.094436 2.197689 3.282398 22 H 2.736916 2.175615 3.479484 3.973505 3.296972 23 H 3.265315 3.296910 3.973481 3.479488 2.175578 6 7 8 9 10 6 C 0.000000 7 H 2.144881 0.000000 8 H 3.342497 2.509834 0.000000 9 H 3.865069 4.245062 2.512867 0.000000 10 H 3.432918 4.901973 4.190978 2.354359 0.000000 11 H 2.184335 4.300478 4.778222 4.190952 2.512882 12 H 1.087010 2.552175 4.300479 4.901961 4.245061 13 C 2.846799 3.299834 2.181868 2.759465 3.357526 14 O 4.146317 4.586168 2.807792 2.615041 3.497012 15 C 4.471144 5.451781 3.942005 2.878693 2.878684 16 C 2.454131 3.854093 3.490635 3.357508 2.759564 17 H 5.469901 6.416152 4.818759 3.840479 3.840506 18 H 4.725661 5.724265 4.099291 2.349739 2.349606 19 O 3.758334 5.184240 4.338675 3.497165 2.615339 20 H 2.761288 4.134614 4.173231 2.931725 1.759235 21 H 3.279392 3.336658 2.500722 1.759243 2.931690 22 H 3.265439 3.315586 2.479640 3.741540 4.424368 23 H 2.736787 4.127448 4.178948 4.424330 3.741646 11 12 13 14 15 11 H 0.000000 12 H 2.509829 0.000000 13 C 3.490629 3.854117 0.000000 14 O 4.338581 5.184211 1.428422 0.000000 15 C 3.941884 5.451731 2.314331 1.412137 0.000000 16 C 2.181859 3.299795 1.553713 2.365949 2.314314 17 H 4.818688 6.416120 3.159117 2.052588 1.096991 18 H 4.099065 5.724176 2.934244 2.073475 1.102657 19 O 2.807809 4.586154 2.365934 2.289544 1.412119 20 H 2.500718 3.336609 3.963942 4.577932 4.363995 21 H 4.173251 4.134660 3.476101 3.950815 4.364023 22 H 4.179008 4.127591 1.094211 2.038810 3.094750 23 H 2.479623 3.315439 2.208311 3.094984 3.094796 16 17 18 19 20 16 C 0.000000 17 H 3.159126 0.000000 18 H 2.934195 1.793737 0.000000 19 O 1.428418 2.052558 2.073493 0.000000 20 H 3.476117 5.414113 3.953176 3.951007 0.000000 21 H 3.963968 5.414116 3.953255 4.578108 2.336086 22 H 2.208309 3.708242 3.879592 3.094864 4.912749 23 H 1.094208 3.708341 3.879584 2.038785 4.313093 21 22 23 21 H 0.000000 22 H 4.313122 0.000000 23 H 4.912721 2.368095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017743 -0.669683 -0.672350 2 6 0 0.797560 -1.295674 -0.028793 3 6 0 0.705918 -0.777550 1.433550 4 6 0 0.705890 0.777212 1.433737 5 6 0 0.797478 1.295693 -0.028477 6 6 0 2.017701 0.669930 -0.672189 7 1 0 2.822318 -1.275890 -1.080716 8 1 0 0.821844 -2.389098 -0.052059 9 1 0 -0.201552 -1.177423 1.897045 10 1 0 -0.201573 1.176935 1.897382 11 1 0 0.821700 2.389124 -0.051486 12 1 0 2.822238 1.276286 -1.080409 13 6 0 -0.429407 -0.776784 -0.823657 14 8 0 -1.686981 -1.144773 -0.254901 15 6 0 -2.293020 -0.000024 0.307590 16 6 0 -0.429422 0.776929 -0.823514 17 1 0 -3.361519 -0.000054 0.059197 18 1 0 -2.174326 -0.000058 1.403840 19 8 0 -1.687086 1.144771 -0.254876 20 1 0 1.554403 1.167824 2.004034 21 1 0 1.554426 -1.168262 2.003785 22 1 0 -0.404080 -1.183879 -1.839004 23 1 0 -0.403988 1.184216 -1.838778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116280 1.1797056 1.0812181 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 676.7340106768 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= 7.28D-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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 -0.001513 0.000011 Ang= 0.17 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) = -500.584876164 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079069 0.000007051 0.000005361 2 6 0.000162025 0.000129908 -0.000053216 3 6 -0.000078197 0.000172525 -0.000141696 4 6 -0.000081408 -0.000172835 -0.000139796 5 6 0.000164018 -0.000127330 -0.000054465 6 6 -0.000077788 -0.000006160 0.000006541 7 1 -0.000060468 0.000053937 0.000021732 8 1 -0.000027362 -0.000068877 0.000037829 9 1 -0.000135090 -0.000008672 0.000079616 10 1 -0.000134927 0.000009006 0.000077737 11 1 -0.000027279 0.000068701 0.000038344 12 1 -0.000060648 -0.000054009 0.000021729 13 6 -0.000170808 -0.000357394 0.000058602 14 8 0.000253041 -0.000250526 -0.000149502 15 6 -0.000052050 -0.000006078 0.000595658 16 6 -0.000172772 0.000353749 0.000054271 17 1 0.000117671 -0.000000641 -0.000264398 18 1 0.000147227 0.000001462 0.000008025 19 8 0.000257665 0.000257934 -0.000144253 20 1 0.000028043 0.000071081 0.000015326 21 1 0.000027852 -0.000072012 0.000014688 22 1 0.000000635 -0.000109475 -0.000043341 23 1 -0.000000311 0.000108655 -0.000044793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595658 RMS 0.000143334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327803 RMS 0.000089042 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-05 DEPred=-3.10D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6150D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01281 0.01609 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05728 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08130 Eigenvalues --- 0.08173 0.08871 0.09505 0.10262 0.10291 Eigenvalues --- 0.11818 0.11997 0.12223 0.14579 0.15987 Eigenvalues --- 0.16330 0.19028 0.21028 0.23980 0.24197 Eigenvalues --- 0.25493 0.25783 0.27742 0.27806 0.28325 Eigenvalues --- 0.30261 0.32549 0.32908 0.32935 0.32944 Eigenvalues --- 0.33056 0.33148 0.33157 0.33293 0.33482 Eigenvalues --- 0.33884 0.35267 0.36084 0.36211 0.36231 Eigenvalues --- 0.38293 0.39339 0.51067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81531552D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84410 0.16896 -0.01306 Iteration 1 RMS(Cart)= 0.00206573 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93687 -0.00003 -0.00007 -0.00004 -0.00011 2.93676 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93151 -0.00021 -0.00046 0.00020 -0.00027 2.93125 R7 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93778 R8 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R9 2.06818 0.00005 -0.00011 0.00028 0.00017 2.06835 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R11 2.06857 0.00015 -0.00017 0.00060 0.00044 2.06900 R12 2.06818 0.00005 -0.00011 0.00028 0.00017 2.06835 R13 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R14 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R15 2.93150 -0.00021 -0.00047 0.00021 -0.00026 2.93124 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R18 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93782 R19 2.06776 0.00008 -0.00030 0.00060 0.00030 2.06806 R20 2.66855 0.00023 0.00009 0.00033 0.00042 2.66897 R21 2.07301 -0.00005 -0.00036 0.00035 -0.00002 2.07300 R22 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R23 2.66852 0.00023 0.00008 0.00035 0.00043 2.66895 R24 2.69932 -0.00031 0.00017 -0.00077 -0.00060 2.69872 R25 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A5 1.96721 0.00003 -0.00028 0.00075 0.00046 1.96768 A6 1.85581 0.00003 -0.00006 0.00047 0.00042 1.85623 A7 1.93323 0.00000 0.00023 -0.00060 -0.00038 1.93285 A8 1.90073 -0.00011 -0.00023 -0.00086 -0.00108 1.89964 A9 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A10 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A11 1.90235 0.00002 -0.00017 0.00039 0.00022 1.90257 A12 1.90237 -0.00004 0.00020 -0.00052 -0.00032 1.90204 A13 1.94468 -0.00001 -0.00008 -0.00026 -0.00034 1.94434 A14 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A15 1.86680 0.00000 -0.00012 0.00008 -0.00003 1.86677 A16 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A17 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A18 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A19 1.90238 0.00002 -0.00016 0.00036 0.00020 1.90258 A20 1.90235 -0.00004 0.00019 -0.00050 -0.00031 1.90204 A21 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86676 A22 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A23 1.93324 0.00000 0.00022 -0.00061 -0.00038 1.93285 A24 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A25 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A26 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A27 1.91876 0.00000 0.00006 -0.00015 -0.00009 1.91867 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A30 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A31 1.98903 -0.00018 -0.00093 -0.00027 -0.00120 1.98782 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.90997 0.00006 0.00013 0.00024 0.00037 1.91034 A34 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A35 1.86921 0.00005 0.00034 -0.00003 0.00031 1.86952 A36 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A37 1.90456 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A38 1.90477 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A39 1.92814 -0.00003 -0.00001 0.00037 0.00036 1.92850 A40 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89054 A41 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 A42 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A43 1.92819 -0.00003 0.00000 0.00034 0.00034 1.92853 A44 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A45 1.98910 -0.00018 -0.00092 -0.00031 -0.00124 1.98786 A46 1.90993 0.00006 0.00012 0.00026 0.00039 1.91032 A47 1.83129 0.00009 0.00024 -0.00040 -0.00016 1.83114 A48 1.95210 0.00000 0.00013 0.00084 0.00096 1.95307 A49 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A50 1.90456 -0.00019 -0.00058 0.00033 -0.00025 1.90430 D1 -1.00893 0.00009 0.00012 0.00057 0.00069 -1.00824 D2 3.13253 0.00003 -0.00017 0.00057 0.00039 3.13292 D3 1.02906 0.00000 -0.00004 0.00001 -0.00003 1.02903 D4 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11824 D5 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02379 D6 -2.12793 -0.00003 -0.00028 0.00053 0.00025 -2.12768 D7 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D8 3.12581 -0.00003 -0.00025 0.00054 0.00029 3.12611 D9 -3.12581 0.00003 0.00025 -0.00054 -0.00030 -3.12611 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95697 -0.00008 -0.00010 -0.00053 -0.00063 0.95634 D12 3.08815 -0.00005 -0.00034 -0.00052 -0.00086 3.08729 D13 -1.16329 -0.00006 -0.00047 -0.00049 -0.00096 -1.16425 D14 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D15 -1.03267 0.00002 -0.00037 0.00029 -0.00008 -1.03275 D16 0.99907 0.00001 -0.00050 0.00032 -0.00018 0.99890 D17 -1.05168 -0.00008 -0.00006 -0.00085 -0.00091 -1.05259 D18 1.07951 -0.00006 -0.00030 -0.00084 -0.00114 1.07837 D19 3.11125 -0.00006 -0.00042 -0.00082 -0.00124 3.11001 D20 -3.02061 0.00005 0.00019 0.00118 0.00137 -3.01925 D21 -0.97540 0.00003 -0.00002 0.00026 0.00024 -0.97516 D22 1.17051 0.00006 0.00028 0.00122 0.00150 1.17201 D23 -0.99289 0.00006 0.00036 0.00147 0.00183 -0.99106 D24 1.05233 0.00005 0.00015 0.00055 0.00069 1.05302 D25 -3.08495 0.00008 0.00045 0.00151 0.00196 -3.08299 D26 1.12812 -0.00001 0.00053 0.00007 0.00061 1.12873 D27 -3.10985 -0.00003 0.00032 -0.00084 -0.00052 -3.11037 D28 -0.96394 0.00000 0.00062 0.00012 0.00074 -0.96320 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 2.10569 0.00004 -0.00028 0.00035 0.00007 2.10576 D31 -2.09994 0.00003 -0.00034 0.00041 0.00007 -2.09987 D32 -2.10561 -0.00004 0.00030 -0.00043 -0.00013 -2.10574 D33 0.00006 0.00000 0.00002 -0.00005 -0.00004 0.00002 D34 2.07762 -0.00001 -0.00004 0.00000 -0.00004 2.07758 D35 2.10000 -0.00004 0.00036 -0.00048 -0.00012 2.09987 D36 -2.07752 0.00001 0.00007 -0.00010 -0.00003 -2.07755 D37 0.00004 0.00000 0.00002 -0.00005 -0.00003 0.00001 D38 -0.95700 0.00008 0.00010 0.00056 0.00066 -0.95634 D39 -3.11935 0.00000 0.00012 -0.00025 -0.00013 -3.11948 D40 1.05163 0.00008 0.00005 0.00090 0.00095 1.05257 D41 -3.08820 0.00005 0.00033 0.00057 0.00089 -3.08731 D42 1.03264 -0.00002 0.00036 -0.00025 0.00010 1.03274 D43 -1.07957 0.00006 0.00028 0.00090 0.00118 -1.07839 D44 1.16325 0.00006 0.00046 0.00053 0.00099 1.16424 D45 -0.99910 -0.00001 0.00048 -0.00028 0.00020 -0.99889 D46 -3.11130 0.00006 0.00041 0.00086 0.00127 -3.11003 D47 1.00893 -0.00009 -0.00011 -0.00058 -0.00068 1.00825 D48 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D49 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D50 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02379 D51 -1.02909 0.00000 0.00005 0.00001 0.00005 -1.02903 D52 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D53 -1.05222 -0.00005 -0.00013 -0.00061 -0.00073 -1.05296 D54 0.99302 -0.00006 -0.00034 -0.00154 -0.00188 0.99114 D55 3.08507 -0.00008 -0.00042 -0.00159 -0.00201 3.08306 D56 0.97550 -0.00003 0.00004 -0.00031 -0.00027 0.97522 D57 3.02074 -0.00005 -0.00017 -0.00125 -0.00142 3.01932 D58 -1.17039 -0.00006 -0.00025 -0.00130 -0.00155 -1.17195 D59 3.10991 0.00003 -0.00030 0.00080 0.00050 3.11041 D60 -1.12802 0.00001 -0.00051 -0.00014 -0.00065 -1.12867 D61 0.96402 0.00000 -0.00060 -0.00018 -0.00078 0.96324 D62 1.89306 -0.00010 -0.00044 -0.00207 -0.00251 1.89055 D63 -0.19817 -0.00003 -0.00019 -0.00122 -0.00141 -0.19958 D64 -2.27524 -0.00010 -0.00063 -0.00196 -0.00258 -2.27783 D65 -0.00007 0.00000 -0.00001 0.00004 0.00002 -0.00004 D66 -2.14211 0.00017 0.00089 0.00084 0.00173 -2.14038 D67 2.12062 0.00006 0.00029 0.00068 0.00097 2.12159 D68 2.14189 -0.00017 -0.00093 -0.00072 -0.00165 2.14025 D69 -0.00015 0.00000 -0.00002 0.00008 0.00006 -0.00009 D70 -2.02060 -0.00011 -0.00063 -0.00007 -0.00070 -2.02130 D71 -2.12080 -0.00006 -0.00032 -0.00058 -0.00090 -2.12170 D72 2.02034 0.00011 0.00059 0.00022 0.00081 2.02115 D73 -0.00011 0.00000 -0.00002 0.00007 0.00005 -0.00007 D74 2.40296 -0.00011 0.00014 0.00008 0.00022 2.40318 D75 -1.78310 0.00003 0.00014 0.00161 0.00175 -1.78135 D76 0.33106 0.00008 0.00046 0.00189 0.00235 0.33341 D77 -0.33117 -0.00008 -0.00047 -0.00183 -0.00230 -0.33347 D78 -2.40308 0.00011 -0.00016 -0.00002 -0.00017 -2.40325 D79 1.78296 -0.00003 -0.00016 -0.00153 -0.00169 1.78127 D80 -1.89285 0.00010 0.00048 0.00195 0.00243 -1.89042 D81 0.19841 0.00003 0.00023 0.00107 0.00131 0.19972 D82 2.27548 0.00010 0.00066 0.00182 0.00249 2.27797 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012632 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-3.870630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013904 -0.669290 -0.666043 2 6 0 0.791994 -1.295659 -0.026652 3 6 0 0.694380 -0.778093 1.435442 4 6 0 0.694318 0.776516 1.436332 5 6 0 0.791886 1.295767 -0.025163 6 6 0 2.013852 0.670231 -0.665270 7 1 0 2.819654 -1.275015 -1.072461 8 1 0 0.816214 -2.389217 -0.049818 9 1 0 -0.215230 -1.177930 1.895308 10 1 0 -0.215317 1.175752 1.896674 11 1 0 0.816021 2.389353 -0.047080 12 1 0 2.819552 1.276490 -1.070991 13 6 0 -0.432869 -0.776852 -0.824535 14 8 0 -1.690768 -1.144823 -0.257294 15 6 0 -2.296185 -0.000200 0.306683 16 6 0 -0.432912 0.777778 -0.823673 17 1 0 -3.364426 -0.000116 0.057216 18 1 0 -2.176759 -0.000767 1.402944 19 8 0 -1.690880 1.145039 -0.256132 20 1 0 1.540472 1.167311 2.010167 21 1 0 1.540562 -1.169476 2.008833 22 1 0 -0.405780 -1.184512 -1.839781 23 1 0 -0.405779 1.186572 -1.838460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.483792 1.554066 0.000000 4 C 2.872568 2.538459 1.554609 0.000000 5 C 2.401146 2.591426 2.538458 1.554062 0.000000 6 C 1.339522 2.401145 2.872567 2.483787 1.514672 7 H 1.086881 2.281568 3.324650 3.875549 3.437673 8 H 2.184569 1.094072 2.194667 3.499338 3.685146 9 H 3.433406 2.173083 1.094869 2.204040 3.289630 10 H 3.865376 3.289640 2.204040 1.094870 2.173090 11 H 3.342654 3.685147 3.499340 2.194668 1.094072 12 H 2.144554 3.437672 3.875548 3.324645 2.281569 13 C 2.454259 1.551150 2.525507 2.965640 2.536684 14 O 3.757367 2.498010 2.947673 3.499793 3.489117 15 C 4.468865 3.365438 3.289786 3.289758 3.365389 16 C 2.847062 2.536686 2.965656 2.525524 1.551148 17 H 5.467846 4.354457 4.356450 4.356434 4.354427 18 H 4.721153 3.540336 2.974681 2.974620 3.540246 19 O 4.145509 3.489173 3.499903 2.947782 2.498038 20 H 3.280144 3.282540 2.197902 1.094524 2.172430 21 H 2.762101 2.172436 1.094524 2.197901 3.282541 22 H 2.738245 2.175880 3.478881 3.973508 3.298336 23 H 3.267056 3.298299 3.973498 3.478883 2.175861 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 3.342655 2.510183 0.000000 9 H 3.865368 4.245892 2.512889 0.000000 10 H 3.433410 4.902354 4.190691 2.353682 0.000000 11 H 2.184568 4.300412 4.778571 4.190687 2.512899 12 H 1.086881 2.551505 4.300414 4.902347 4.245894 13 C 2.847079 3.299779 2.181769 2.757858 3.356333 14 O 4.145488 4.585341 2.806514 2.609982 3.493080 15 C 4.468847 5.449679 3.939736 2.870741 2.870706 16 C 2.454243 3.854224 3.491278 3.356343 2.757901 17 H 5.467835 6.414389 4.816328 3.831875 3.831861 18 H 4.721119 5.719745 4.095497 2.340028 2.339919 19 O 3.757376 5.183433 4.338093 3.493197 2.610135 20 H 2.762090 4.135681 4.173366 2.931865 1.759473 21 H 3.280146 3.337902 2.500099 1.759478 2.931857 22 H 3.267134 3.316685 2.479627 3.739953 4.423598 23 H 2.738173 4.129114 4.180762 4.423596 3.740003 11 12 13 14 15 11 H 0.000000 12 H 2.510178 0.000000 13 C 3.491277 3.854244 0.000000 14 O 4.338039 5.183420 1.428102 0.000000 15 C 3.939663 5.449651 2.314042 1.412360 0.000000 16 C 2.181766 3.299758 1.554630 2.366301 2.314032 17 H 4.816282 6.414371 3.158296 2.051927 1.096983 18 H 4.095360 5.719691 2.933448 2.073991 1.102747 19 O 2.806524 4.585333 2.366292 2.289862 1.412349 20 H 2.500096 3.337889 3.963506 4.574741 4.357164 21 H 4.173368 4.135684 3.475134 3.946826 4.357195 22 H 4.180799 4.129205 1.094370 2.038880 3.095728 23 H 2.479622 3.316603 2.209934 3.096237 3.095756 16 17 18 19 20 16 C 0.000000 17 H 3.158300 0.000000 18 H 2.933421 1.794864 0.000000 19 O 1.428099 2.051907 2.074002 0.000000 20 H 3.475144 5.406933 3.943467 3.946929 0.000000 21 H 3.963519 5.406951 3.943533 4.574852 2.336787 22 H 2.209930 3.708771 3.879804 3.096164 4.913356 23 H 1.094368 3.708829 3.879799 2.038866 4.312795 21 22 23 21 H 0.000000 22 H 4.312807 0.000000 23 H 4.913336 2.371083 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018655 -0.669686 -0.669590 2 6 0 0.797467 -1.295707 -0.028479 3 6 0 0.701547 -0.777405 1.433466 4 6 0 0.701519 0.777203 1.433577 5 6 0 0.797417 1.295719 -0.028290 6 6 0 2.018631 0.669837 -0.669489 7 1 0 2.823924 -1.275631 -1.076630 8 1 0 0.821638 -2.389277 -0.051125 9 1 0 -0.207542 -1.176992 1.894580 10 1 0 -0.207577 1.176691 1.894765 11 1 0 0.821549 2.389294 -0.050782 12 1 0 2.823877 1.275874 -1.076440 13 6 0 -0.428302 -0.777273 -0.825212 14 8 0 -1.685555 -1.144932 -0.256340 15 6 0 -2.290299 -0.000014 0.307759 16 6 0 -0.428310 0.777357 -0.825130 17 1 0 -3.358826 -0.000031 0.059522 18 1 0 -2.169611 -0.000034 1.403882 19 8 0 -1.685617 1.144930 -0.256327 20 1 0 1.548340 1.168268 2.006242 21 1 0 1.548380 -1.168520 2.006080 22 1 0 -0.402389 -1.185443 -1.840284 23 1 0 -0.402336 1.185641 -1.840153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809861 1.0821731 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 676.8651110668 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= 7.26D-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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000586 0.000003 Ang= 0.07 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) = -500.584879982 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069214 -0.000046070 0.000037909 2 6 0.000070342 0.000033539 -0.000025888 3 6 0.000003152 0.000058667 0.000021201 4 6 0.000002285 -0.000058841 0.000022687 5 6 0.000071740 -0.000032241 -0.000026739 6 6 -0.000069388 0.000046471 0.000038216 7 1 -0.000000624 -0.000008747 -0.000004587 8 1 -0.000000009 0.000012897 0.000003697 9 1 0.000043053 -0.000008492 -0.000009519 10 1 0.000043027 0.000008582 -0.000010276 11 1 -0.000000266 -0.000013157 0.000003952 12 1 -0.000000692 0.000008576 -0.000004570 13 6 -0.000051706 -0.000088629 -0.000018439 14 8 0.000070532 -0.000086434 -0.000085568 15 6 -0.000226307 -0.000003616 0.000207239 16 6 -0.000053030 0.000087426 -0.000020526 17 1 0.000093363 -0.000000608 -0.000026125 18 1 0.000059519 0.000000866 -0.000115371 19 8 0.000073434 0.000091051 -0.000082796 20 1 -0.000010172 0.000010514 0.000020130 21 1 -0.000010199 -0.000010849 0.000020149 22 1 -0.000019240 0.000013229 0.000027900 23 1 -0.000019598 -0.000014135 0.000027325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226307 RMS 0.000057647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109032 RMS 0.000024673 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-06 DEPred=-3.87D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2856D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08772 0.08869 0.09290 0.10261 0.10338 Eigenvalues --- 0.11814 0.11995 0.12223 0.14572 0.15988 Eigenvalues --- 0.16320 0.19028 0.20650 0.23360 0.24194 Eigenvalues --- 0.25471 0.25783 0.27741 0.27807 0.28780 Eigenvalues --- 0.29799 0.32401 0.32908 0.32933 0.32937 Eigenvalues --- 0.33155 0.33157 0.33293 0.33357 0.33853 Eigenvalues --- 0.34715 0.35319 0.36080 0.36211 0.36697 Eigenvalues --- 0.37053 0.39335 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99003252D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01519 -0.01520 -0.00790 0.00791 Iteration 1 RMS(Cart)= 0.00021771 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R7 2.93778 -0.00003 -0.00003 -0.00016 -0.00019 2.93759 R8 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R9 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R14 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R15 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R18 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93816 R19 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R20 2.66897 0.00009 0.00013 0.00018 0.00031 2.66928 R21 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 R22 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R23 2.66895 0.00009 0.00013 0.00019 0.00032 2.66927 R24 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R25 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A5 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.85623 0.00000 0.00005 -0.00013 -0.00008 1.85615 A7 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A8 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89989 A9 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A10 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A11 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A12 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A13 1.94434 0.00002 0.00003 0.00009 0.00012 1.94446 A14 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A15 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A16 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A17 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A18 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A19 1.90258 -0.00001 0.00004 -0.00010 -0.00007 1.90252 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A22 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A23 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A24 1.89966 0.00004 -0.00001 0.00024 0.00023 1.89990 A25 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A26 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A27 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A30 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A31 1.98782 0.00001 0.00001 0.00012 0.00013 1.98795 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A34 1.83115 0.00002 0.00002 0.00003 0.00004 1.83119 A35 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A36 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A37 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A38 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A39 1.92850 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A40 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89052 A41 1.90873 0.00006 0.00027 0.00047 0.00073 1.90946 A42 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A43 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A44 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A45 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A46 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A47 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A49 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A50 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 D1 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D2 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D3 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D4 2.11824 -0.00001 0.00003 0.00006 0.00010 2.11834 D5 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02355 D6 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D9 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D12 3.08729 0.00001 0.00007 0.00005 0.00013 3.08742 D13 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D14 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D15 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D16 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D17 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D18 1.07837 0.00001 0.00002 0.00008 0.00011 1.07848 D19 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D20 -3.01925 -0.00002 -0.00002 -0.00017 -0.00019 -3.01943 D21 -0.97516 0.00000 0.00000 -0.00013 -0.00013 -0.97529 D22 1.17201 -0.00001 0.00009 -0.00021 -0.00012 1.17189 D23 -0.99106 -0.00002 0.00001 -0.00014 -0.00013 -0.99120 D24 1.05302 -0.00001 0.00002 -0.00010 -0.00008 1.05294 D25 -3.08299 -0.00001 0.00011 -0.00018 -0.00007 -3.08306 D26 1.12873 -0.00001 -0.00002 -0.00010 -0.00012 1.12861 D27 -3.11037 0.00000 0.00000 -0.00006 -0.00006 -3.11043 D28 -0.96320 0.00000 0.00009 -0.00014 -0.00006 -0.96325 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10576 0.00000 0.00006 -0.00008 -0.00001 2.10575 D31 -2.09987 -0.00001 0.00005 -0.00021 -0.00017 -2.10003 D32 -2.10574 0.00000 -0.00006 0.00006 0.00000 -2.10574 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 2.07758 -0.00001 -0.00002 -0.00015 -0.00017 2.07741 D35 2.09987 0.00001 -0.00004 0.00020 0.00016 2.10004 D36 -2.07755 0.00001 0.00002 0.00013 0.00015 -2.07740 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -0.95634 0.00000 -0.00002 0.00001 -0.00002 -0.95636 D39 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D40 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D41 -3.08731 -0.00001 -0.00008 -0.00004 -0.00012 -3.08742 D42 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D43 -1.07839 -0.00001 -0.00003 -0.00007 -0.00009 -1.07849 D44 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D45 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D46 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D47 1.00825 0.00001 0.00002 0.00001 0.00003 1.00827 D48 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D49 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D50 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D51 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D52 2.12767 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D53 -1.05296 0.00001 -0.00002 0.00007 0.00004 -1.05291 D54 0.99114 0.00002 0.00000 0.00010 0.00009 0.99123 D55 3.08306 0.00001 -0.00011 0.00014 0.00003 3.08309 D56 0.97522 0.00000 0.00000 0.00010 0.00010 0.97532 D57 3.01932 0.00002 0.00002 0.00013 0.00015 3.01947 D58 -1.17195 0.00001 -0.00009 0.00017 0.00009 -1.17186 D59 3.11041 0.00000 0.00000 0.00004 0.00004 3.11045 D60 -1.12867 0.00001 0.00002 0.00007 0.00009 -1.12858 D61 0.96324 0.00000 -0.00009 0.00012 0.00003 0.96328 D62 1.89055 -0.00001 0.00003 -0.00037 -0.00034 1.89021 D63 -0.19958 0.00000 0.00003 -0.00033 -0.00030 -0.19987 D64 -2.27783 0.00000 -0.00001 -0.00023 -0.00024 -2.27807 D65 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D66 -2.14038 -0.00001 -0.00001 -0.00006 -0.00007 -2.14045 D67 2.12159 0.00000 0.00006 0.00004 0.00010 2.12169 D68 2.14025 0.00001 0.00001 0.00012 0.00014 2.14038 D69 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00004 D70 -2.02130 0.00001 0.00007 0.00014 0.00021 -2.02109 D71 -2.12170 0.00000 -0.00006 0.00002 -0.00004 -2.12175 D72 2.02115 -0.00001 -0.00007 -0.00006 -0.00014 2.02101 D73 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D74 2.40318 -0.00002 -0.00021 0.00042 0.00021 2.40339 D75 -1.78135 0.00004 0.00004 0.00084 0.00089 -1.78047 D76 0.33341 0.00000 -0.00006 0.00052 0.00046 0.33387 D77 -0.33347 0.00001 0.00006 -0.00048 -0.00043 -0.33390 D78 -2.40325 0.00002 0.00021 -0.00038 -0.00017 -2.40342 D79 1.78127 -0.00004 -0.00004 -0.00080 -0.00085 1.78043 D80 -1.89042 0.00001 -0.00003 0.00030 0.00028 -1.89014 D81 0.19972 0.00000 -0.00003 0.00025 0.00023 0.19995 D82 2.27797 0.00000 0.00001 0.00016 0.00017 2.27814 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.334344D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5541 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5512 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5546 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0949 -DE/DX = 0.0 ! ! R9 R(3,21) 1.0945 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0949 -DE/DX = 0.0 ! ! R12 R(4,20) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5147 -DE/DX = -0.0001 ! ! R14 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5511 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0869 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4281 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5546 -DE/DX = 0.0001 ! ! R19 R(13,22) 1.0944 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4124 -DE/DX = 0.0001 ! ! R21 R(15,17) 1.097 -DE/DX = -0.0001 ! ! R22 R(15,18) 1.1027 -DE/DX = -0.0001 ! ! R23 R(15,19) 1.4123 -DE/DX = 0.0001 ! ! R24 R(16,19) 1.4281 -DE/DX = 0.0 ! ! R25 R(16,23) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6976 -DE/DX = 0.0 ! ! A3 A(6,1,7) 123.8865 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.0651 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.7396 -DE/DX = 0.0 ! ! A6 A(1,2,13) 106.3541 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.7442 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.8414 -DE/DX = 0.0 ! ! A9 A(8,2,13) 109.9316 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4863 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.0094 -DE/DX = 0.0 ! ! A12 A(2,3,21) 108.9789 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.4025 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.9353 -DE/DX = 0.0 ! ! A15 A(9,3,21) 106.9578 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A17 A(3,4,10) 111.4025 -DE/DX = 0.0 ! ! A18 A(3,4,20) 110.9354 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.0101 -DE/DX = 0.0 ! ! A20 A(5,4,20) 108.9787 -DE/DX = 0.0 ! ! A21 A(10,4,20) 106.9572 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.0649 -DE/DX = 0.0 ! ! A23 A(4,5,11) 110.7444 -DE/DX = 0.0 ! ! A24 A(4,5,16) 108.8428 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.7393 -DE/DX = 0.0 ! ! A26 A(6,5,16) 106.3531 -DE/DX = 0.0 ! ! A27 A(11,5,16) 109.9315 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4097 -DE/DX = 0.0 ! ! A29 A(1,6,12) 123.8866 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6975 -DE/DX = 0.0 ! ! A31 A(2,13,14) 113.8939 -DE/DX = 0.0 ! ! A32 A(2,13,16) 109.524 -DE/DX = 0.0 ! ! A33 A(2,13,22) 109.4543 -DE/DX = 0.0 ! ! A34 A(14,13,16) 104.917 -DE/DX = 0.0 ! ! A35 A(14,13,22) 107.1157 -DE/DX = 0.0 ! ! A36 A(16,13,22) 111.9021 -DE/DX = 0.0 ! ! A37 A(13,14,15) 109.1084 -DE/DX = 0.0 ! ! A38 A(14,15,17) 109.0673 -DE/DX = 0.0 ! ! A39 A(14,15,18) 110.4951 -DE/DX = 0.0 ! ! A40 A(14,15,19) 108.3198 -DE/DX = 0.0 ! ! A41 A(17,15,18) 109.362 -DE/DX = 0.0001 ! ! A42 A(17,15,19) 109.0665 -DE/DX = 0.0 ! ! A43 A(18,15,19) 110.4967 -DE/DX = 0.0 ! ! A44 A(5,16,13) 109.5241 -DE/DX = 0.0 ! ! A45 A(5,16,19) 113.8962 -DE/DX = 0.0 ! ! A46 A(5,16,23) 109.453 -DE/DX = 0.0 ! ! A47 A(13,16,19) 104.9166 -DE/DX = 0.0 ! ! A48 A(13,16,23) 111.9025 -DE/DX = 0.0 ! ! A49 A(19,16,23) 107.1148 -DE/DX = 0.0 ! ! A50 A(15,19,16) 109.1085 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.7678 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5031 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 58.9588 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 121.3663 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.3628 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -121.9071 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.1127 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.1128 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.794 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 176.8889 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -66.7065 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.7331 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -59.1721 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 57.2325 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -60.3088 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) 61.7861 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 178.1907 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -172.99 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -55.8727 -DE/DX = 0.0 ! ! D22 D(1,2,13,22) 67.1514 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -56.7838 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 60.3336 -DE/DX = 0.0 ! ! D25 D(3,2,13,22) -176.6423 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) 64.6715 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -178.2111 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -55.187 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.6512 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -120.3135 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.65 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.001 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 119.0363 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) 120.3139 -DE/DX = 0.0 ! ! D36 D(21,3,4,10) -119.035 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.0003 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -54.7943 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -178.733 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) 60.3079 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -176.8896 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 59.1717 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) -61.7874 -DE/DX = 0.0 ! ! D44 D(20,4,5,6) 66.7063 -DE/DX = 0.0 ! ! D45 D(20,4,5,11) -57.2325 -DE/DX = 0.0 ! ! D46 D(20,4,5,16) -178.1915 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.7683 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -121.3662 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -179.5025 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 1.3629 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) -58.9592 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) 121.9062 -DE/DX = 0.0 ! ! D53 D(4,5,16,13) -60.33 -DE/DX = 0.0 ! ! D54 D(4,5,16,19) 56.7883 -DE/DX = 0.0 ! ! D55 D(4,5,16,23) 176.6463 -DE/DX = 0.0 ! ! D56 D(6,5,16,13) 55.8762 -DE/DX = 0.0 ! ! D57 D(6,5,16,19) 172.9944 -DE/DX = 0.0 ! ! D58 D(6,5,16,23) -67.1475 -DE/DX = 0.0 ! ! D59 D(11,5,16,13) 178.2136 -DE/DX = 0.0 ! ! D60 D(11,5,16,19) -64.6682 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 55.1898 -DE/DX = 0.0 ! ! D62 D(2,13,14,15) 108.3203 -DE/DX = 0.0 ! ! D63 D(16,13,14,15) -11.4349 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) -130.5099 -DE/DX = 0.0 ! ! D65 D(2,13,16,5) -0.0025 -DE/DX = 0.0 ! ! D66 D(2,13,16,19) -122.6345 -DE/DX = 0.0 ! ! D67 D(2,13,16,23) 121.5584 -DE/DX = 0.0 ! ! D68 D(14,13,16,5) 122.6271 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) -0.0049 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -115.8121 -DE/DX = 0.0 ! ! D71 D(22,13,16,5) -121.5646 -DE/DX = 0.0 ! ! D72 D(22,13,16,19) 115.8034 -DE/DX = 0.0 ! ! D73 D(22,13,16,23) -0.0037 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 137.6922 -DE/DX = 0.0 ! ! D75 D(13,14,15,18) -102.0639 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 19.1031 -DE/DX = 0.0 ! ! D77 D(14,15,19,16) -19.1066 -DE/DX = 0.0 ! ! D78 D(17,15,19,16) -137.6962 -DE/DX = 0.0 ! ! D79 D(18,15,19,16) 102.0594 -DE/DX = 0.0 ! ! D80 D(5,16,19,15) -108.3131 -DE/DX = 0.0 ! ! D81 D(13,16,19,15) 11.4431 -DE/DX = 0.0 ! ! D82 D(23,16,19,15) 130.5179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013904 -0.669290 -0.666043 2 6 0 0.791994 -1.295659 -0.026652 3 6 0 0.694380 -0.778093 1.435442 4 6 0 0.694318 0.776516 1.436332 5 6 0 0.791886 1.295767 -0.025163 6 6 0 2.013852 0.670231 -0.665270 7 1 0 2.819654 -1.275015 -1.072461 8 1 0 0.816214 -2.389217 -0.049818 9 1 0 -0.215230 -1.177930 1.895308 10 1 0 -0.215317 1.175752 1.896674 11 1 0 0.816021 2.389353 -0.047080 12 1 0 2.819552 1.276490 -1.070991 13 6 0 -0.432869 -0.776852 -0.824535 14 8 0 -1.690768 -1.144823 -0.257294 15 6 0 -2.296185 -0.000200 0.306683 16 6 0 -0.432912 0.777778 -0.823673 17 1 0 -3.364426 -0.000116 0.057216 18 1 0 -2.176759 -0.000767 1.402944 19 8 0 -1.690880 1.145039 -0.256132 20 1 0 1.540472 1.167311 2.010167 21 1 0 1.540562 -1.169476 2.008833 22 1 0 -0.405780 -1.184512 -1.839781 23 1 0 -0.405779 1.186572 -1.838460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.483792 1.554066 0.000000 4 C 2.872568 2.538459 1.554609 0.000000 5 C 2.401146 2.591426 2.538458 1.554062 0.000000 6 C 1.339522 2.401145 2.872567 2.483787 1.514672 7 H 1.086881 2.281568 3.324650 3.875549 3.437673 8 H 2.184569 1.094072 2.194667 3.499338 3.685146 9 H 3.433406 2.173083 1.094869 2.204040 3.289630 10 H 3.865376 3.289640 2.204040 1.094870 2.173090 11 H 3.342654 3.685147 3.499340 2.194668 1.094072 12 H 2.144554 3.437672 3.875548 3.324645 2.281569 13 C 2.454259 1.551150 2.525507 2.965640 2.536684 14 O 3.757367 2.498010 2.947673 3.499793 3.489117 15 C 4.468865 3.365438 3.289786 3.289758 3.365389 16 C 2.847062 2.536686 2.965656 2.525524 1.551148 17 H 5.467846 4.354457 4.356450 4.356434 4.354427 18 H 4.721153 3.540336 2.974681 2.974620 3.540246 19 O 4.145509 3.489173 3.499903 2.947782 2.498038 20 H 3.280144 3.282540 2.197902 1.094524 2.172430 21 H 2.762101 2.172436 1.094524 2.197901 3.282541 22 H 2.738245 2.175880 3.478881 3.973508 3.298336 23 H 3.267056 3.298299 3.973498 3.478883 2.175861 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 3.342655 2.510183 0.000000 9 H 3.865368 4.245892 2.512889 0.000000 10 H 3.433410 4.902354 4.190691 2.353682 0.000000 11 H 2.184568 4.300412 4.778571 4.190687 2.512899 12 H 1.086881 2.551505 4.300414 4.902347 4.245894 13 C 2.847079 3.299779 2.181769 2.757858 3.356333 14 O 4.145488 4.585341 2.806514 2.609982 3.493080 15 C 4.468847 5.449679 3.939736 2.870741 2.870706 16 C 2.454243 3.854224 3.491278 3.356343 2.757901 17 H 5.467835 6.414389 4.816328 3.831875 3.831861 18 H 4.721119 5.719745 4.095497 2.340028 2.339919 19 O 3.757376 5.183433 4.338093 3.493197 2.610135 20 H 2.762090 4.135681 4.173366 2.931865 1.759473 21 H 3.280146 3.337902 2.500099 1.759478 2.931857 22 H 3.267134 3.316685 2.479627 3.739953 4.423598 23 H 2.738173 4.129114 4.180762 4.423596 3.740003 11 12 13 14 15 11 H 0.000000 12 H 2.510178 0.000000 13 C 3.491277 3.854244 0.000000 14 O 4.338039 5.183420 1.428102 0.000000 15 C 3.939663 5.449651 2.314042 1.412360 0.000000 16 C 2.181766 3.299758 1.554630 2.366301 2.314032 17 H 4.816282 6.414371 3.158296 2.051927 1.096983 18 H 4.095360 5.719691 2.933448 2.073991 1.102747 19 O 2.806524 4.585333 2.366292 2.289862 1.412349 20 H 2.500096 3.337889 3.963506 4.574741 4.357164 21 H 4.173368 4.135684 3.475134 3.946826 4.357195 22 H 4.180799 4.129205 1.094370 2.038880 3.095728 23 H 2.479622 3.316603 2.209934 3.096237 3.095756 16 17 18 19 20 16 C 0.000000 17 H 3.158300 0.000000 18 H 2.933421 1.794864 0.000000 19 O 1.428099 2.051907 2.074002 0.000000 20 H 3.475144 5.406933 3.943467 3.946929 0.000000 21 H 3.963519 5.406951 3.943533 4.574852 2.336787 22 H 2.209930 3.708771 3.879804 3.096164 4.913356 23 H 1.094368 3.708829 3.879799 2.038866 4.312795 21 22 23 21 H 0.000000 22 H 4.312807 0.000000 23 H 4.913336 2.371083 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018655 -0.669686 -0.669590 2 6 0 0.797467 -1.295707 -0.028479 3 6 0 0.701547 -0.777405 1.433466 4 6 0 0.701519 0.777203 1.433577 5 6 0 0.797417 1.295719 -0.028290 6 6 0 2.018631 0.669837 -0.669489 7 1 0 2.823924 -1.275631 -1.076630 8 1 0 0.821638 -2.389277 -0.051125 9 1 0 -0.207542 -1.176992 1.894580 10 1 0 -0.207577 1.176691 1.894765 11 1 0 0.821549 2.389294 -0.050782 12 1 0 2.823877 1.275874 -1.076440 13 6 0 -0.428302 -0.777273 -0.825212 14 8 0 -1.685555 -1.144932 -0.256340 15 6 0 -2.290299 -0.000014 0.307759 16 6 0 -0.428310 0.777357 -0.825130 17 1 0 -3.358826 -0.000031 0.059522 18 1 0 -2.169611 -0.000034 1.403882 19 8 0 -1.685617 1.144930 -0.256327 20 1 0 1.548340 1.168268 2.006242 21 1 0 1.548380 -1.168520 2.006080 22 1 0 -0.402389 -1.185443 -1.840284 23 1 0 -0.402336 1.185641 -1.840153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809861 1.0821731 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978389 0.345820 -0.025715 -0.033367 -0.051474 0.654522 2 C 0.345820 5.070544 0.345633 -0.039856 0.009581 -0.051475 3 C -0.025715 0.345633 5.086300 0.357692 -0.039855 -0.033367 4 C -0.033367 -0.039856 0.357692 5.086297 0.345633 -0.025714 5 C -0.051474 0.009581 -0.039855 0.345633 5.070553 0.345812 6 C 0.654522 -0.051475 -0.033367 -0.025714 0.345812 4.978403 7 H 0.366283 -0.041981 0.003483 -0.000176 0.005506 -0.047069 8 H -0.035311 0.370090 -0.040577 0.005162 -0.000011 0.006776 9 H 0.005132 -0.033509 0.362106 -0.032808 0.001503 0.000880 10 H 0.000880 0.001503 -0.032809 0.362107 -0.033509 0.005133 11 H 0.006776 -0.000011 0.005162 -0.040577 0.370090 -0.035311 12 H -0.047069 0.005506 -0.000176 0.003483 -0.041981 0.366283 13 C -0.033692 0.347116 -0.025786 -0.024581 -0.048202 -0.017402 14 O 0.002474 -0.045178 -0.001635 0.000883 -0.001099 0.000846 15 C -0.000127 0.001077 0.000601 0.000602 0.001075 -0.000127 16 C -0.017402 -0.048201 -0.024581 -0.025785 0.347115 -0.033693 17 H 0.000015 -0.000426 0.000148 0.000148 -0.000426 0.000015 18 H -0.000110 0.002675 -0.001133 -0.001134 0.002675 -0.000110 19 O 0.000846 -0.001098 0.000883 -0.001633 -0.045174 0.002474 20 H 0.002125 0.001613 -0.030335 0.368588 -0.030500 -0.004799 21 H -0.004798 -0.030500 0.368588 -0.030335 0.001613 0.002125 22 H 0.002431 -0.063392 0.006121 0.000110 0.003266 0.001584 23 H 0.001584 0.003266 0.000110 0.006121 -0.063395 0.002431 7 8 9 10 11 12 1 C 0.366283 -0.035311 0.005132 0.000880 0.006776 -0.047069 2 C -0.041981 0.370090 -0.033509 0.001503 -0.000011 0.005506 3 C 0.003483 -0.040577 0.362106 -0.032809 0.005162 -0.000176 4 C -0.000176 0.005162 -0.032808 0.362107 -0.040577 0.003483 5 C 0.005506 -0.000011 0.001503 -0.033509 0.370090 -0.041981 6 C -0.047069 0.006776 0.000880 0.005133 -0.035311 0.366283 7 H 0.592960 -0.005881 -0.000181 0.000019 -0.000131 -0.006582 8 H -0.005881 0.610101 -0.001200 -0.000134 0.000000 -0.000131 9 H -0.000181 -0.001200 0.587258 -0.009996 -0.000134 0.000019 10 H 0.000019 -0.000134 -0.009996 0.587267 -0.001201 -0.000181 11 H -0.000131 0.000000 -0.000134 -0.001201 0.610101 -0.005881 12 H -0.006582 -0.000131 0.000019 -0.000181 -0.005881 0.592959 13 C 0.002220 -0.036973 -0.009895 0.002526 0.005517 0.000008 14 O -0.000051 0.000839 0.009464 -0.000390 -0.000074 0.000003 15 C 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 0.000001 16 C 0.000008 0.005516 0.002526 -0.009894 -0.036974 0.002220 17 H 0.000000 -0.000002 0.000119 0.000119 -0.000002 0.000000 18 H 0.000000 0.000073 0.000190 0.000190 0.000073 0.000000 19 O 0.000003 -0.000074 -0.000389 0.009461 0.000839 -0.000051 20 H -0.000003 -0.000145 0.004162 -0.035697 -0.002393 0.000493 21 H 0.000493 -0.002393 -0.035696 0.004162 -0.000145 -0.000003 22 H 0.000333 -0.004994 0.000255 -0.000040 -0.000168 0.000010 23 H 0.000010 -0.000168 -0.000040 0.000255 -0.004994 0.000333 13 14 15 16 17 18 1 C -0.033692 0.002474 -0.000127 -0.017402 0.000015 -0.000110 2 C 0.347116 -0.045178 0.001077 -0.048201 -0.000426 0.002675 3 C -0.025786 -0.001635 0.000601 -0.024581 0.000148 -0.001133 4 C -0.024581 0.000883 0.000602 -0.025785 0.000148 -0.001134 5 C -0.048202 -0.001099 0.001075 0.347115 -0.000426 0.002675 6 C -0.017402 0.000846 -0.000127 -0.033693 0.000015 -0.000110 7 H 0.002220 -0.000051 0.000001 0.000008 0.000000 0.000000 8 H -0.036973 0.000839 -0.000360 0.005516 -0.000002 0.000073 9 H -0.009895 0.009464 -0.000480 0.002526 0.000119 0.000190 10 H 0.002526 -0.000390 -0.000480 -0.009894 0.000119 0.000190 11 H 0.005517 -0.000074 -0.000360 -0.036974 -0.000002 0.000073 12 H 0.000008 0.000003 0.000001 0.002220 0.000000 0.000000 13 C 4.895967 0.227047 -0.057771 0.330848 0.002829 0.002013 14 O 0.227047 8.257483 0.264204 -0.032037 -0.033599 -0.053407 15 C -0.057771 0.264204 4.641961 -0.057771 0.373222 0.352789 16 C 0.330848 -0.032037 -0.057771 4.895959 0.002831 0.002011 17 H 0.002829 -0.033599 0.373222 0.002831 0.617887 -0.073481 18 H 0.002013 -0.053407 0.352789 0.002011 -0.073481 0.701780 19 O -0.032039 -0.048508 0.264212 0.227050 -0.033601 -0.053404 20 H 0.000201 -0.000019 0.000015 0.004510 -0.000002 0.000022 21 H 0.004510 0.000158 0.000015 0.000201 -0.000002 0.000022 22 H 0.375348 -0.042461 0.005694 -0.036498 0.000248 -0.000608 23 H -0.036496 0.002697 0.005694 0.375349 0.000248 -0.000608 19 20 21 22 23 1 C 0.000846 0.002125 -0.004798 0.002431 0.001584 2 C -0.001098 0.001613 -0.030500 -0.063392 0.003266 3 C 0.000883 -0.030335 0.368588 0.006121 0.000110 4 C -0.001633 0.368588 -0.030335 0.000110 0.006121 5 C -0.045174 -0.030500 0.001613 0.003266 -0.063395 6 C 0.002474 -0.004799 0.002125 0.001584 0.002431 7 H 0.000003 -0.000003 0.000493 0.000333 0.000010 8 H -0.000074 -0.000145 -0.002393 -0.004994 -0.000168 9 H -0.000389 0.004162 -0.035696 0.000255 -0.000040 10 H 0.009461 -0.035697 0.004162 -0.000040 0.000255 11 H 0.000839 -0.002393 -0.000145 -0.000168 -0.004994 12 H -0.000051 0.000493 -0.000003 0.000010 0.000333 13 C -0.032039 0.000201 0.004510 0.375348 -0.036496 14 O -0.048508 -0.000019 0.000158 -0.042461 0.002697 15 C 0.264212 0.000015 0.000015 0.005694 0.005694 16 C 0.227050 0.004510 0.000201 -0.036498 0.375349 17 H -0.033601 -0.000002 -0.000002 0.000248 0.000248 18 H -0.053404 0.000022 0.000022 -0.000608 -0.000608 19 O 8.257466 0.000158 -0.000019 0.002697 -0.042461 20 H 0.000158 0.591211 -0.010652 0.000008 -0.000159 21 H -0.000019 -0.010652 0.591211 -0.000159 0.000008 22 H 0.002697 0.000008 -0.000159 0.615010 -0.006017 23 H -0.042461 -0.000159 0.000008 -0.006017 0.615007 Mulliken charges: 1 1 C -0.118212 2 C -0.148797 3 C -0.280858 4 C -0.280860 5 C -0.148797 6 C -0.118217 7 H 0.130735 8 H 0.129801 9 H 0.150714 10 H 0.150709 11 H 0.129801 12 H 0.130735 13 C 0.126687 14 O -0.507642 15 C 0.206314 16 C 0.126689 17 H 0.143711 18 H 0.119482 19 O -0.507636 20 H 0.141596 21 H 0.141595 22 H 0.141225 23 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C -0.018996 3 C 0.011451 4 C 0.011445 5 C -0.018996 6 C 0.012518 13 C 0.267912 14 O -0.507642 15 C 0.469507 16 C 0.267915 19 O -0.507636 Electronic spatial extent (au): = 1323.8360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0001 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0002 XZ= -2.2498 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0002 XZ= -2.2498 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0228 YYY= 0.0007 ZZZ= -2.8512 XYY= 8.7965 XXY= -0.0005 XXZ= 1.5950 XZZ= -5.9707 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6971 YYYY= -446.1380 ZZZZ= -383.2123 XXXY= 0.0020 XXXZ= -18.3467 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= 7.7474 ZZZY= 0.0008 XXYY= -234.1628 XXZZ= -209.6011 YYZZ= -135.8000 XXYZ= 0.0003 YYXZ= -4.0966 ZZXY= -0.0007 N-N= 6.768651110668D+02 E-N=-2.518922439164D+03 KE= 4.960157425411D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C9H12O2|KK3015|20- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,2.0139043695,-0.6692903377,-0.66 60430376|C,0.7919936978,-1.29565895,-0.0266518994|C,0.6943799551,-0.77 80926831,1.4354416631|C,0.694318026,0.7765158404,1.4363322989|C,0.7918 864909,1.2957665806,-0.0251632695|C,2.013851775,0.6702314993,-0.665270 4607|H,2.8196543734,-1.2750150494,-1.0724608511|H,0.8162138121,-2.3892 170171,-0.0498182923|H,-0.2152299262,-1.1779295983,1.8953083735|H,-0.2 153167436,1.1757524716,1.896674053|H,0.8160210414,2.3893529147,-0.0470 795064|H,2.8195521622,1.2764897728,-1.0709909532|C,-0.4328690973,-0.77 68516011,-0.8245350851|O,-1.6907678603,-1.1448228403,-0.2572942839|C,- 2.2961853673,-0.0002004886,0.3066830468|C,-0.4329115679,0.7777777578,- 0.8236728352|H,-3.3644260423,-0.0001155449,0.0572164814|H,-2.176758744 3,-0.0007672227,1.4029435694|O,-1.6908802285,1.1450389286,-0.256132303 3|H,1.5404718132,1.1673107012,2.0101673519|H,1.5405618235,-1.169476076 8,2.0088332618|H,-0.4057800366,-1.1845115805,-1.8397809366|H,-0.405778 7259,1.1865715233,-1.8384603855||Version=EM64W-G09RevD.01|State=1-A|HF =-500.58488|RMSD=8.141e-009|RMSF=5.765e-005|Dipole=0.5490487,0.0000145 ,0.0427274|Quadrupole=0.3169418,-1.337835,1.0208932,0.0009891,-1.67351 64,-0.0011652|PG=C01 [X(C9H12O2)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 8 minutes 18.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:34:37 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0139043695,-0.6692903377,-0.6660430376 C,0,0.7919936978,-1.29565895,-0.0266518994 C,0,0.6943799551,-0.7780926831,1.4354416631 C,0,0.694318026,0.7765158404,1.4363322989 C,0,0.7918864909,1.2957665806,-0.0251632695 C,0,2.013851775,0.6702314993,-0.6652704607 H,0,2.8196543734,-1.2750150494,-1.0724608511 H,0,0.8162138121,-2.3892170171,-0.0498182923 H,0,-0.2152299262,-1.1779295983,1.8953083735 H,0,-0.2153167436,1.1757524716,1.896674053 H,0,0.8160210414,2.3893529147,-0.0470795064 H,0,2.8195521622,1.2764897728,-1.0709909532 C,0,-0.4328690973,-0.7768516011,-0.8245350851 O,0,-1.6907678603,-1.1448228403,-0.2572942839 C,0,-2.2961853673,-0.0002004886,0.3066830468 C,0,-0.4329115679,0.7777777578,-0.8236728352 H,0,-3.3644260423,-0.0001155449,0.0572164814 H,0,-2.1767587443,-0.0007672227,1.4029435694 O,0,-1.6908802285,1.1450389286,-0.2561323033 H,0,1.5404718132,1.1673107012,2.0101673519 H,0,1.5405618235,-1.1694760768,2.0088332618 H,0,-0.4057800366,-1.1845115805,-1.8397809366 H,0,-0.4057787259,1.1865715233,-1.8384603855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5541 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5512 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5546 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.0945 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5511 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4281 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.097 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4123 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4281 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 123.8865 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.0651 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.7396 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 106.3541 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 110.7442 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 108.8414 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 109.9316 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.4863 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.0094 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 108.9789 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 111.4025 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 110.9353 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 106.9578 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 111.4025 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 110.9354 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.0101 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 108.9787 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 106.9572 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.0649 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 110.7444 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 108.8428 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.7393 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 106.3531 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 109.9315 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4097 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 123.8866 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.6975 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 113.8939 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 109.524 calculate D2E/DX2 analytically ! ! A33 A(2,13,22) 109.4543 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 104.917 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 107.1157 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 111.9021 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 109.1084 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 109.0673 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 110.4951 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 108.3198 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 109.362 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 109.0665 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 110.4967 calculate D2E/DX2 analytically ! ! A44 A(5,16,13) 109.5241 calculate D2E/DX2 analytically ! ! A45 A(5,16,19) 113.8962 calculate D2E/DX2 analytically ! ! A46 A(5,16,23) 109.453 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 104.9166 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 111.9025 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 107.1148 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 109.1085 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.7678 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5031 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 58.9588 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 121.3663 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.3628 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -121.9071 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.1127 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.1128 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.794 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 176.8889 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -66.7065 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 178.7331 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -59.1721 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 57.2325 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -60.3088 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 61.7861 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 178.1907 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -172.99 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -55.8727 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,22) 67.1514 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -56.7838 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 60.3336 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,22) -176.6423 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) 64.6715 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) -178.2111 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,22) -55.187 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.6512 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -120.3135 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.65 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.001 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 119.0363 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 120.3139 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -119.035 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0003 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -54.7943 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -178.733 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) 60.3079 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -176.8896 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 59.1717 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) -61.7874 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 66.7063 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -57.2325 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,16) -178.1915 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 57.7683 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -121.3662 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -179.5025 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 1.3629 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) -58.9592 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) 121.9062 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,13) -60.33 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,19) 56.7883 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,23) 176.6463 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,13) 55.8762 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,19) 172.9944 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,23) -67.1475 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,13) 178.2136 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,19) -64.6682 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,23) 55.1898 calculate D2E/DX2 analytically ! ! D62 D(2,13,14,15) 108.3203 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -11.4349 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -130.5099 calculate D2E/DX2 analytically ! ! D65 D(2,13,16,5) -0.0025 calculate D2E/DX2 analytically ! ! D66 D(2,13,16,19) -122.6345 calculate D2E/DX2 analytically ! ! D67 D(2,13,16,23) 121.5584 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,5) 122.6271 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) -0.0049 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -115.8121 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,5) -121.5646 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 115.8034 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) -0.0037 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 137.6922 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -102.0639 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 19.1031 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -19.1066 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -137.6962 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 102.0594 calculate D2E/DX2 analytically ! ! D80 D(5,16,19,15) -108.3131 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 11.4431 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 130.5179 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013904 -0.669290 -0.666043 2 6 0 0.791994 -1.295659 -0.026652 3 6 0 0.694380 -0.778093 1.435442 4 6 0 0.694318 0.776516 1.436332 5 6 0 0.791886 1.295767 -0.025163 6 6 0 2.013852 0.670231 -0.665270 7 1 0 2.819654 -1.275015 -1.072461 8 1 0 0.816214 -2.389217 -0.049818 9 1 0 -0.215230 -1.177930 1.895308 10 1 0 -0.215317 1.175752 1.896674 11 1 0 0.816021 2.389353 -0.047080 12 1 0 2.819552 1.276490 -1.070991 13 6 0 -0.432869 -0.776852 -0.824535 14 8 0 -1.690768 -1.144823 -0.257294 15 6 0 -2.296185 -0.000200 0.306683 16 6 0 -0.432912 0.777778 -0.823673 17 1 0 -3.364426 -0.000116 0.057216 18 1 0 -2.176759 -0.000767 1.402944 19 8 0 -1.690880 1.145039 -0.256132 20 1 0 1.540472 1.167311 2.010167 21 1 0 1.540562 -1.169476 2.008833 22 1 0 -0.405780 -1.184512 -1.839781 23 1 0 -0.405779 1.186572 -1.838460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.483792 1.554066 0.000000 4 C 2.872568 2.538459 1.554609 0.000000 5 C 2.401146 2.591426 2.538458 1.554062 0.000000 6 C 1.339522 2.401145 2.872567 2.483787 1.514672 7 H 1.086881 2.281568 3.324650 3.875549 3.437673 8 H 2.184569 1.094072 2.194667 3.499338 3.685146 9 H 3.433406 2.173083 1.094869 2.204040 3.289630 10 H 3.865376 3.289640 2.204040 1.094870 2.173090 11 H 3.342654 3.685147 3.499340 2.194668 1.094072 12 H 2.144554 3.437672 3.875548 3.324645 2.281569 13 C 2.454259 1.551150 2.525507 2.965640 2.536684 14 O 3.757367 2.498010 2.947673 3.499793 3.489117 15 C 4.468865 3.365438 3.289786 3.289758 3.365389 16 C 2.847062 2.536686 2.965656 2.525524 1.551148 17 H 5.467846 4.354457 4.356450 4.356434 4.354427 18 H 4.721153 3.540336 2.974681 2.974620 3.540246 19 O 4.145509 3.489173 3.499903 2.947782 2.498038 20 H 3.280144 3.282540 2.197902 1.094524 2.172430 21 H 2.762101 2.172436 1.094524 2.197901 3.282541 22 H 2.738245 2.175880 3.478881 3.973508 3.298336 23 H 3.267056 3.298299 3.973498 3.478883 2.175861 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 3.342655 2.510183 0.000000 9 H 3.865368 4.245892 2.512889 0.000000 10 H 3.433410 4.902354 4.190691 2.353682 0.000000 11 H 2.184568 4.300412 4.778571 4.190687 2.512899 12 H 1.086881 2.551505 4.300414 4.902347 4.245894 13 C 2.847079 3.299779 2.181769 2.757858 3.356333 14 O 4.145488 4.585341 2.806514 2.609982 3.493080 15 C 4.468847 5.449679 3.939736 2.870741 2.870706 16 C 2.454243 3.854224 3.491278 3.356343 2.757901 17 H 5.467835 6.414389 4.816328 3.831875 3.831861 18 H 4.721119 5.719745 4.095497 2.340028 2.339919 19 O 3.757376 5.183433 4.338093 3.493197 2.610135 20 H 2.762090 4.135681 4.173366 2.931865 1.759473 21 H 3.280146 3.337902 2.500099 1.759478 2.931857 22 H 3.267134 3.316685 2.479627 3.739953 4.423598 23 H 2.738173 4.129114 4.180762 4.423596 3.740003 11 12 13 14 15 11 H 0.000000 12 H 2.510178 0.000000 13 C 3.491277 3.854244 0.000000 14 O 4.338039 5.183420 1.428102 0.000000 15 C 3.939663 5.449651 2.314042 1.412360 0.000000 16 C 2.181766 3.299758 1.554630 2.366301 2.314032 17 H 4.816282 6.414371 3.158296 2.051927 1.096983 18 H 4.095360 5.719691 2.933448 2.073991 1.102747 19 O 2.806524 4.585333 2.366292 2.289862 1.412349 20 H 2.500096 3.337889 3.963506 4.574741 4.357164 21 H 4.173368 4.135684 3.475134 3.946826 4.357195 22 H 4.180799 4.129205 1.094370 2.038880 3.095728 23 H 2.479622 3.316603 2.209934 3.096237 3.095756 16 17 18 19 20 16 C 0.000000 17 H 3.158300 0.000000 18 H 2.933421 1.794864 0.000000 19 O 1.428099 2.051907 2.074002 0.000000 20 H 3.475144 5.406933 3.943467 3.946929 0.000000 21 H 3.963519 5.406951 3.943533 4.574852 2.336787 22 H 2.209930 3.708771 3.879804 3.096164 4.913356 23 H 1.094368 3.708829 3.879799 2.038866 4.312795 21 22 23 21 H 0.000000 22 H 4.312807 0.000000 23 H 4.913336 2.371083 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018655 -0.669686 -0.669590 2 6 0 0.797467 -1.295707 -0.028479 3 6 0 0.701547 -0.777405 1.433466 4 6 0 0.701519 0.777203 1.433577 5 6 0 0.797417 1.295719 -0.028290 6 6 0 2.018631 0.669837 -0.669489 7 1 0 2.823924 -1.275631 -1.076630 8 1 0 0.821638 -2.389277 -0.051125 9 1 0 -0.207542 -1.176992 1.894580 10 1 0 -0.207577 1.176691 1.894765 11 1 0 0.821549 2.389294 -0.050782 12 1 0 2.823877 1.275874 -1.076440 13 6 0 -0.428302 -0.777273 -0.825212 14 8 0 -1.685555 -1.144932 -0.256340 15 6 0 -2.290299 -0.000014 0.307759 16 6 0 -0.428310 0.777357 -0.825130 17 1 0 -3.358826 -0.000031 0.059522 18 1 0 -2.169611 -0.000034 1.403882 19 8 0 -1.685617 1.144930 -0.256327 20 1 0 1.548340 1.168268 2.006242 21 1 0 1.548380 -1.168520 2.006080 22 1 0 -0.402389 -1.185443 -1.840284 23 1 0 -0.402336 1.185641 -1.840153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809861 1.0821731 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 676.8651110668 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= 7.26D-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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.584879982 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-13 5.87D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978389 0.345820 -0.025715 -0.033367 -0.051474 0.654522 2 C 0.345820 5.070545 0.345633 -0.039856 0.009581 -0.051475 3 C -0.025715 0.345633 5.086300 0.357692 -0.039855 -0.033367 4 C -0.033367 -0.039856 0.357692 5.086298 0.345633 -0.025714 5 C -0.051474 0.009581 -0.039855 0.345633 5.070554 0.345812 6 C 0.654522 -0.051475 -0.033367 -0.025714 0.345812 4.978403 7 H 0.366283 -0.041981 0.003483 -0.000176 0.005506 -0.047069 8 H -0.035311 0.370090 -0.040577 0.005162 -0.000011 0.006776 9 H 0.005132 -0.033509 0.362106 -0.032808 0.001503 0.000880 10 H 0.000880 0.001503 -0.032809 0.362107 -0.033509 0.005133 11 H 0.006776 -0.000011 0.005162 -0.040577 0.370090 -0.035311 12 H -0.047069 0.005506 -0.000176 0.003483 -0.041981 0.366283 13 C -0.033692 0.347116 -0.025786 -0.024581 -0.048202 -0.017402 14 O 0.002474 -0.045178 -0.001635 0.000883 -0.001099 0.000846 15 C -0.000127 0.001077 0.000601 0.000602 0.001075 -0.000127 16 C -0.017402 -0.048201 -0.024581 -0.025785 0.347115 -0.033693 17 H 0.000015 -0.000426 0.000148 0.000148 -0.000426 0.000015 18 H -0.000110 0.002675 -0.001133 -0.001134 0.002675 -0.000110 19 O 0.000846 -0.001098 0.000883 -0.001633 -0.045174 0.002474 20 H 0.002125 0.001613 -0.030335 0.368588 -0.030500 -0.004799 21 H -0.004798 -0.030500 0.368588 -0.030335 0.001613 0.002125 22 H 0.002431 -0.063392 0.006121 0.000110 0.003266 0.001584 23 H 0.001584 0.003266 0.000110 0.006121 -0.063395 0.002431 7 8 9 10 11 12 1 C 0.366283 -0.035311 0.005132 0.000880 0.006776 -0.047069 2 C -0.041981 0.370090 -0.033509 0.001503 -0.000011 0.005506 3 C 0.003483 -0.040577 0.362106 -0.032809 0.005162 -0.000176 4 C -0.000176 0.005162 -0.032808 0.362107 -0.040577 0.003483 5 C 0.005506 -0.000011 0.001503 -0.033509 0.370090 -0.041981 6 C -0.047069 0.006776 0.000880 0.005133 -0.035311 0.366283 7 H 0.592960 -0.005881 -0.000181 0.000019 -0.000131 -0.006582 8 H -0.005881 0.610101 -0.001200 -0.000134 0.000000 -0.000131 9 H -0.000181 -0.001200 0.587258 -0.009996 -0.000134 0.000019 10 H 0.000019 -0.000134 -0.009996 0.587267 -0.001201 -0.000181 11 H -0.000131 0.000000 -0.000134 -0.001201 0.610101 -0.005881 12 H -0.006582 -0.000131 0.000019 -0.000181 -0.005881 0.592959 13 C 0.002220 -0.036973 -0.009895 0.002526 0.005517 0.000008 14 O -0.000051 0.000839 0.009464 -0.000390 -0.000074 0.000003 15 C 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 0.000001 16 C 0.000008 0.005516 0.002526 -0.009894 -0.036974 0.002220 17 H 0.000000 -0.000002 0.000119 0.000119 -0.000002 0.000000 18 H 0.000000 0.000073 0.000190 0.000190 0.000073 0.000000 19 O 0.000003 -0.000074 -0.000389 0.009461 0.000839 -0.000051 20 H -0.000003 -0.000145 0.004162 -0.035697 -0.002393 0.000493 21 H 0.000493 -0.002393 -0.035696 0.004162 -0.000145 -0.000003 22 H 0.000333 -0.004994 0.000255 -0.000040 -0.000168 0.000010 23 H 0.000010 -0.000168 -0.000040 0.000255 -0.004994 0.000333 13 14 15 16 17 18 1 C -0.033692 0.002474 -0.000127 -0.017402 0.000015 -0.000110 2 C 0.347116 -0.045178 0.001077 -0.048201 -0.000426 0.002675 3 C -0.025786 -0.001635 0.000601 -0.024581 0.000148 -0.001133 4 C -0.024581 0.000883 0.000602 -0.025785 0.000148 -0.001134 5 C -0.048202 -0.001099 0.001075 0.347115 -0.000426 0.002675 6 C -0.017402 0.000846 -0.000127 -0.033693 0.000015 -0.000110 7 H 0.002220 -0.000051 0.000001 0.000008 0.000000 0.000000 8 H -0.036973 0.000839 -0.000360 0.005516 -0.000002 0.000073 9 H -0.009895 0.009464 -0.000480 0.002526 0.000119 0.000190 10 H 0.002526 -0.000390 -0.000480 -0.009894 0.000119 0.000190 11 H 0.005517 -0.000074 -0.000360 -0.036974 -0.000002 0.000073 12 H 0.000008 0.000003 0.000001 0.002220 0.000000 0.000000 13 C 4.895967 0.227047 -0.057771 0.330848 0.002829 0.002013 14 O 0.227047 8.257483 0.264204 -0.032037 -0.033599 -0.053407 15 C -0.057771 0.264204 4.641960 -0.057771 0.373222 0.352789 16 C 0.330848 -0.032037 -0.057771 4.895959 0.002831 0.002011 17 H 0.002829 -0.033599 0.373222 0.002831 0.617887 -0.073481 18 H 0.002013 -0.053407 0.352789 0.002011 -0.073481 0.701780 19 O -0.032039 -0.048508 0.264212 0.227050 -0.033601 -0.053404 20 H 0.000201 -0.000019 0.000015 0.004510 -0.000002 0.000022 21 H 0.004510 0.000158 0.000015 0.000201 -0.000002 0.000022 22 H 0.375348 -0.042461 0.005694 -0.036498 0.000248 -0.000608 23 H -0.036496 0.002697 0.005694 0.375349 0.000248 -0.000608 19 20 21 22 23 1 C 0.000846 0.002125 -0.004798 0.002431 0.001584 2 C -0.001098 0.001613 -0.030500 -0.063392 0.003266 3 C 0.000883 -0.030335 0.368588 0.006121 0.000110 4 C -0.001633 0.368588 -0.030335 0.000110 0.006121 5 C -0.045174 -0.030500 0.001613 0.003266 -0.063395 6 C 0.002474 -0.004799 0.002125 0.001584 0.002431 7 H 0.000003 -0.000003 0.000493 0.000333 0.000010 8 H -0.000074 -0.000145 -0.002393 -0.004994 -0.000168 9 H -0.000389 0.004162 -0.035696 0.000255 -0.000040 10 H 0.009461 -0.035697 0.004162 -0.000040 0.000255 11 H 0.000839 -0.002393 -0.000145 -0.000168 -0.004994 12 H -0.000051 0.000493 -0.000003 0.000010 0.000333 13 C -0.032039 0.000201 0.004510 0.375348 -0.036496 14 O -0.048508 -0.000019 0.000158 -0.042461 0.002697 15 C 0.264212 0.000015 0.000015 0.005694 0.005694 16 C 0.227050 0.004510 0.000201 -0.036498 0.375349 17 H -0.033601 -0.000002 -0.000002 0.000248 0.000248 18 H -0.053404 0.000022 0.000022 -0.000608 -0.000608 19 O 8.257466 0.000158 -0.000019 0.002697 -0.042461 20 H 0.000158 0.591210 -0.010652 0.000008 -0.000159 21 H -0.000019 -0.010652 0.591211 -0.000159 0.000008 22 H 0.002697 0.000008 -0.000159 0.615011 -0.006017 23 H -0.042461 -0.000159 0.000008 -0.006017 0.615007 Mulliken charges: 1 1 C -0.118211 2 C -0.148797 3 C -0.280858 4 C -0.280861 5 C -0.148797 6 C -0.118217 7 H 0.130735 8 H 0.129801 9 H 0.150714 10 H 0.150709 11 H 0.129801 12 H 0.130735 13 C 0.126687 14 O -0.507642 15 C 0.206315 16 C 0.126689 17 H 0.143711 18 H 0.119482 19 O -0.507636 20 H 0.141596 21 H 0.141595 22 H 0.141225 23 H 0.141226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C -0.018996 3 C 0.011450 4 C 0.011445 5 C -0.018996 6 C 0.012518 13 C 0.267912 14 O -0.507642 15 C 0.469507 16 C 0.267916 19 O -0.507636 APT charges: 1 1 C -0.029104 2 C 0.045599 3 C 0.072400 4 C 0.072402 5 C 0.045594 6 C -0.029109 7 H 0.006839 8 H -0.046242 9 H -0.023012 10 H -0.023019 11 H -0.046242 12 H 0.006839 13 C 0.439899 14 O -0.690643 15 C 0.841402 16 C 0.439910 17 H -0.075982 18 H -0.105720 19 O -0.690647 20 H -0.039032 21 H -0.039032 22 H -0.066554 23 H -0.066546 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022265 2 C -0.000642 3 C 0.010356 4 C 0.010351 5 C -0.000648 6 C -0.022270 13 C 0.373345 14 O -0.690643 15 C 0.659700 16 C 0.373363 19 O -0.690647 Electronic spatial extent (au): = 1323.8360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0001 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0001 XZ= -2.2498 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0001 XZ= -2.2498 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0228 YYY= 0.0007 ZZZ= -2.8511 XYY= 8.7965 XXY= -0.0005 XXZ= 1.5950 XZZ= -5.9707 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6972 YYYY= -446.1380 ZZZZ= -383.2123 XXXY= 0.0020 XXXZ= -18.3467 YYYX= 0.0006 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0008 XXYY= -234.1628 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0003 YYXZ= -4.0966 ZZXY= -0.0007 N-N= 6.768651110668D+02 E-N=-2.518922438942D+03 KE= 4.960157421633D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.001 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.002 114.202 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 --- -9.1049 -1.7296 -0.0003 0.0005 0.0007 6.7390 Low frequencies --- 109.2981 159.5914 236.6390 Diagonal vibrational polarizability: 12.0960494 3.4686274 9.7952295 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 -- 109.2962 159.5894 236.6383 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8247 4.4606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 4 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 6 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 10 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 11 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 13 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 14 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 18 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 21 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 22 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 23 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 4 5 6 A A A Frequencies -- 250.3979 349.9549 366.8601 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 3 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 4 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 5 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 6 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 7 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 10 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 11 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 12 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 13 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 14 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 15 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 17 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 18 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 19 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 20 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 21 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 22 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 23 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 397.2790 489.1144 584.4431 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9172 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 2 6 0.10 -0.04 0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 3 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 4 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 5 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 6 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 7 1 0.26 0.01 0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 8 1 0.02 -0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 0.12 9 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 10 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 11 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 12 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 13 6 0.09 0.09 0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 14 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 16 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 17 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 18 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 19 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 20 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 21 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 22 1 0.18 0.07 0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 23 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 10 11 12 A A A Frequencies -- 621.1110 638.8543 717.0279 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0470 37.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 2 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 3 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 4 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 5 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 6 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 7 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 8 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 9 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 10 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 11 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 12 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 13 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 14 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 15 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 16 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 17 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 18 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 19 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 20 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 21 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 22 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 23 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 13 14 15 A A A Frequencies -- 743.9991 793.4595 797.3704 Red. masses -- 9.8955 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2185 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 2 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 3 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 4 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 5 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 6 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 7 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 8 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 9 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 10 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 11 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 12 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 13 6 0.12 0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 14 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 15 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 16 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 17 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 18 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 19 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 20 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 21 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 22 1 0.03 0.05 0.05 0.01 0.16 0.18 0.17 0.25 0.13 23 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 16 17 18 A A A Frequencies -- 832.7667 835.2463 870.3138 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4250 4.5307 7.1575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 2 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 3 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 4 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 5 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 6 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 7 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 8 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 9 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 10 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 11 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 12 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 13 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 14 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 16 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 17 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 20 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 21 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 22 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 23 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 19 20 21 A A A Frequencies -- 952.4200 962.5345 964.1263 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9607 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 3 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 4 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 5 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 6 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 7 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 8 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 9 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 10 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 11 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 12 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 13 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 14 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 17 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 18 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 19 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 20 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 21 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 22 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 23 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 22 23 24 A A A Frequencies -- 987.5905 999.4909 1025.1725 Red. masses -- 2.7318 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0454 16.5807 10.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 2 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 3 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 4 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 5 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 6 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 7 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 8 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 9 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 10 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 11 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 12 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 13 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 14 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 15 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 16 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 17 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 18 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 21 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 22 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 23 1 -0.27 -0.01 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 25 26 27 A A A Frequencies -- 1029.8089 1052.1483 1066.6727 Red. masses -- 2.4747 2.1470 3.1892 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0646 1.0821 11.8201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 2 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 3 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 4 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 5 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 6 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 7 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 8 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 9 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 10 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 11 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 12 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 13 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 14 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 15 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 16 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 17 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 18 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 19 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 20 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 21 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 22 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 23 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 28 29 30 A A A Frequencies -- 1092.5894 1117.5028 1138.1718 Red. masses -- 2.8446 2.7902 2.1708 Frc consts -- 2.0007 2.0530 1.6569 IR Inten -- 24.3521 12.6030 130.2691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 3 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 4 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 5 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 6 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 7 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 8 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 9 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 10 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 11 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 12 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 13 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 14 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 15 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 17 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 18 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 19 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 20 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 21 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 22 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 23 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 31 32 33 A A A Frequencies -- 1155.0881 1169.3510 1191.2054 Red. masses -- 1.2974 1.0812 2.0012 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5256 8.3616 111.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 3 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 6 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 7 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 8 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 9 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 10 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 11 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 12 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 13 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 14 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 15 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 16 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 17 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 18 1 -0.29 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 19 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 20 1 0.00 -0.05 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 21 1 0.00 0.05 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 22 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 23 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 34 35 36 A A A Frequencies -- 1208.3860 1219.2506 1268.6865 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3833 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 2 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 6 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 7 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 8 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 9 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 10 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 11 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 12 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 13 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 14 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 15 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 16 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 17 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 18 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 21 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 22 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 23 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 37 38 39 A A A Frequencies -- 1289.1733 1303.4479 1326.1222 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0145 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 2 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 3 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 4 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 5 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 6 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 7 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 8 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 9 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.23 0.15 10 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.23 -0.15 11 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 12 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 13 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 14 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 17 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 20 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 -0.21 0.11 21 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 -0.21 -0.11 22 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.09 23 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.09 40 41 42 A A A Frequencies -- 1338.2114 1348.1798 1372.8889 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 6 -0.05 -0.01 -0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 3 6 0.00 0.02 0.03 0.00 0.07 0.06 0.01 0.05 0.02 4 6 0.00 0.02 -0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 5 6 0.05 -0.01 0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 6 6 0.02 -0.04 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 7 1 0.13 0.22 -0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 8 1 0.34 0.00 0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 9 1 -0.01 -0.15 -0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 10 1 0.01 -0.15 0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 0.47 0.04 0.00 12 1 -0.13 0.22 0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 13 6 0.01 0.07 -0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 14 8 0.02 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 0.07 0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 17 1 0.00 0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 18 1 0.00 0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 8 -0.02 -0.02 0.02 0.00 0.01 0.00 0.01 0.02 -0.01 20 1 -0.02 -0.05 0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 21 1 0.02 -0.05 -0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 22 1 -0.13 -0.43 0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 23 1 0.13 -0.43 -0.17 0.07 0.14 0.06 -0.06 0.34 0.19 43 44 45 A A A Frequencies -- 1379.6291 1394.4739 1397.2940 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2749 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 2 6 -0.02 0.03 -0.02 0.07 0.01 -0.06 -0.01 0.00 0.08 3 6 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 4 6 0.01 0.06 -0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 5 6 -0.02 -0.03 -0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 6 6 0.00 -0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 7 1 0.00 0.02 0.00 0.10 0.26 -0.05 0.02 0.02 0.00 8 1 0.03 0.03 0.21 -0.12 0.00 0.19 -0.08 0.01 -0.43 9 1 -0.01 0.13 0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 10 1 -0.01 -0.13 0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 11 1 0.03 -0.03 0.21 0.12 0.00 -0.19 -0.08 -0.01 -0.43 12 1 0.00 -0.02 0.00 -0.10 0.26 0.05 0.02 -0.02 0.00 13 6 0.06 0.02 0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 14 8 0.01 -0.02 -0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.06 -0.02 0.01 0.06 0.02 0.02 0.03 0.05 0.00 17 1 -0.02 0.00 0.03 0.00 -0.20 0.00 -0.02 0.00 0.04 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 19 8 0.01 0.02 -0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 20 1 -0.02 -0.20 0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 21 1 -0.02 0.20 0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 22 1 -0.57 -0.06 0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 23 1 -0.57 0.06 0.04 -0.51 -0.13 -0.05 -0.42 -0.14 -0.09 46 47 48 A A A Frequencies -- 1410.5441 1458.0961 1523.1330 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2593 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 4 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 5 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 6 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.20 -0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 8 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 9 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 10 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 0.27 0.32 11 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 12 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 13 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 17 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 20 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 21 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 22 1 0.35 -0.20 0.07 0.18 0.08 -0.03 0.01 0.00 0.00 23 1 -0.35 -0.20 -0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9183 1590.5922 1688.6078 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9321 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 4 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 8 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 9 1 0.29 -0.26 0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 10 1 0.29 0.26 0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 18 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.32 0.24 0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 21 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 22 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 23 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2982.4024 3066.3918 3068.2511 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8226 16.5060 90.0616 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 9 1 0.01 0.00 -0.01 0.40 0.16 -0.19 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 -0.40 0.16 0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 18 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 21 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 22 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 23 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 55 56 57 A A A Frequencies -- 3073.4889 3076.0737 3087.0906 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7484 33.7049 75.0367 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 -0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 0.01 0.01 5 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 0.01 9 1 0.06 0.02 -0.03 0.40 0.16 -0.19 0.07 0.03 -0.04 10 1 -0.06 0.02 0.03 0.40 -0.16 -0.19 0.07 -0.03 -0.04 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.05 17 1 0.00 0.00 0.00 0.05 0.00 0.01 -0.14 0.00 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 0.03 0.04 -0.38 -0.16 -0.24 -0.09 -0.04 -0.06 21 1 -0.06 0.03 -0.04 -0.38 0.16 -0.24 -0.09 0.04 -0.06 22 1 0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 -0.24 -0.57 23 1 -0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 0.24 -0.57 58 59 60 A A A Frequencies -- 3095.8766 3099.6160 3100.3883 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2309 0.1993 5.4722 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 4 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 8 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 9 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 10 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 11 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 12 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 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 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 21 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 22 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 23 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 61 62 63 A A A Frequencies -- 3119.0298 3183.2198 3205.5103 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4639 8.3750 31.6063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 7 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 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 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207131528.164671667.70105 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525833.9 (Joules/Mol) 125.67733 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.61 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.80 1534.70 1571.99 1607.84 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848683D-77 -77.071255 -177.463122 Total V=0 0.112397D+16 15.050756 34.655648 Vib (Bot) 0.212681D-90 -90.672271 -208.780619 Vib (Bot) 1 0.187419D+01 0.272814 0.628178 Vib (Bot) 2 0.126695D+01 0.102758 0.236609 Vib (Bot) 3 0.829872D+00 -0.080989 -0.186484 Vib (Bot) 4 0.779299D+00 -0.108296 -0.249360 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497324D+00 -0.303361 -0.698514 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339254D+00 -0.469475 -1.081006 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348731 Vib (V=0) 0.281670D+02 1.449740 3.338150 Vib (V=0) 1 0.243974D+01 0.387344 0.891893 Vib (V=0) 2 0.186204D+01 0.269989 0.621672 Vib (V=0) 3 0.146886D+01 0.166980 0.384486 Vib (V=0) 4 0.142591D+01 0.154092 0.354810 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069199 -0.000046018 0.000037910 2 6 0.000070371 0.000033546 -0.000025958 3 6 0.000003145 0.000058635 0.000021235 4 6 0.000002270 -0.000058819 0.000022731 5 6 0.000071737 -0.000032240 -0.000026786 6 6 -0.000069356 0.000046375 0.000038203 7 1 -0.000000645 -0.000008737 -0.000004572 8 1 -0.000000012 0.000012889 0.000003712 9 1 0.000043053 -0.000008485 -0.000009523 10 1 0.000043028 0.000008578 -0.000010282 11 1 -0.000000265 -0.000013135 0.000003965 12 1 -0.000000697 0.000008590 -0.000004563 13 6 -0.000051707 -0.000088588 -0.000018467 14 8 0.000070504 -0.000086380 -0.000085539 15 6 -0.000226297 -0.000003602 0.000207218 16 6 -0.000053065 0.000087378 -0.000020550 17 1 0.000093382 -0.000000609 -0.000026120 18 1 0.000059519 0.000000863 -0.000115377 19 8 0.000073408 0.000090990 -0.000082764 20 1 -0.000010162 0.000010516 0.000020130 21 1 -0.000010195 -0.000010845 0.000020149 22 1 -0.000019233 0.000013227 0.000027915 23 1 -0.000019584 -0.000014128 0.000027335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226297 RMS 0.000057638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109039 RMS 0.000024670 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053681 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R7 2.93778 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R8 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R9 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R10 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R11 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R14 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R15 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R18 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R19 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R20 2.66897 0.00009 0.00000 0.00039 0.00039 2.66936 R21 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R22 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R23 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R24 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R25 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A5 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A6 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A7 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A8 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A9 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A10 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A11 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A12 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A13 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A14 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A15 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A16 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A17 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A18 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A19 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.86676 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A22 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A23 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A24 1.89966 0.00004 0.00000 0.00028 0.00028 1.89995 A25 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A26 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A27 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A30 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A31 1.98782 0.00001 0.00000 0.00043 0.00043 1.98825 A32 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A33 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A34 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A35 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A36 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A37 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A38 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A39 1.92850 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A40 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A41 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A42 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A43 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A44 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A45 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A46 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A47 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A48 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A49 1.86951 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A50 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 D1 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D2 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D3 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D4 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11839 D5 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D6 -2.12768 0.00002 0.00000 0.00044 0.00044 -2.12724 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.12611 0.00000 0.00000 0.00019 0.00019 3.12629 D9 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D12 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D13 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D14 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D15 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D16 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D17 -1.05259 -0.00001 0.00000 0.00002 0.00002 -1.05257 D18 1.07837 0.00001 0.00000 0.00025 0.00025 1.07862 D19 3.11001 -0.00001 0.00000 -0.00013 -0.00013 3.10988 D20 -3.01925 -0.00002 0.00000 -0.00034 -0.00034 -3.01958 D21 -0.97516 0.00000 0.00000 -0.00018 -0.00018 -0.97534 D22 1.17201 -0.00001 0.00000 -0.00034 -0.00034 1.17167 D23 -0.99106 -0.00002 0.00000 -0.00028 -0.00028 -0.99134 D24 1.05302 -0.00001 0.00000 -0.00012 -0.00012 1.05290 D25 -3.08299 -0.00001 0.00000 -0.00028 -0.00028 -3.08327 D26 1.12873 -0.00001 0.00000 -0.00027 -0.00027 1.12847 D27 -3.11037 0.00000 0.00000 -0.00011 -0.00011 -3.11048 D28 -0.96320 0.00000 0.00000 -0.00027 -0.00027 -0.96346 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D31 -2.09987 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D32 -2.10574 0.00000 0.00000 -0.00006 -0.00006 -2.10580 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 2.07758 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D35 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D36 -2.07755 0.00001 0.00000 0.00015 0.00015 -2.07740 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D39 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D40 1.05257 0.00001 0.00000 0.00000 0.00000 1.05257 D41 -3.08731 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D42 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D43 -1.07839 -0.00001 0.00000 -0.00022 -0.00022 -1.07862 D44 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D45 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D46 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D47 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D48 -2.11824 0.00001 0.00000 -0.00016 -0.00016 -2.11840 D49 -3.13291 0.00000 0.00000 -0.00014 -0.00014 -3.13305 D50 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D51 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D52 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D53 -1.05296 0.00001 0.00000 0.00006 0.00006 -1.05289 D54 0.99114 0.00002 0.00000 0.00020 0.00020 0.99134 D55 3.08306 0.00001 0.00000 0.00021 0.00021 3.08327 D56 0.97522 0.00000 0.00000 0.00012 0.00012 0.97534 D57 3.01932 0.00002 0.00000 0.00026 0.00026 3.01958 D58 -1.17195 0.00001 0.00000 0.00027 0.00027 -1.17167 D59 3.11041 0.00000 0.00000 0.00007 0.00007 3.11048 D60 -1.12867 0.00001 0.00000 0.00021 0.00021 -1.12847 D61 0.96324 0.00000 0.00000 0.00022 0.00022 0.96346 D62 1.89055 -0.00001 0.00000 -0.00137 -0.00137 1.88918 D63 -0.19958 0.00000 0.00000 -0.00143 -0.00143 -0.20101 D64 -2.27783 0.00000 0.00000 -0.00129 -0.00129 -2.27911 D65 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D66 -2.14038 -0.00001 0.00000 -0.00034 -0.00034 -2.14072 D67 2.12159 0.00000 0.00000 -0.00010 -0.00010 2.12149 D68 2.14025 0.00001 0.00000 0.00047 0.00047 2.14072 D69 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D70 -2.02130 0.00001 0.00000 0.00033 0.00033 -2.02097 D71 -2.12170 0.00000 0.00000 0.00021 0.00021 -2.12149 D72 2.02115 -0.00001 0.00000 -0.00018 -0.00018 2.02097 D73 -0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 D74 2.40318 -0.00002 0.00000 0.00186 0.00186 2.40504 D75 -1.78135 0.00004 0.00000 0.00273 0.00273 -1.77862 D76 0.33341 0.00000 0.00000 0.00230 0.00230 0.33571 D77 -0.33347 0.00001 0.00000 -0.00224 -0.00224 -0.33571 D78 -2.40325 0.00002 0.00000 -0.00179 -0.00179 -2.40504 D79 1.78127 -0.00004 0.00000 -0.00265 -0.00265 1.77862 D80 -1.89042 0.00001 0.00000 0.00124 0.00124 -1.88918 D81 0.19972 0.00000 0.00000 0.00129 0.00129 0.20101 D82 2.27797 0.00000 0.00000 0.00115 0.00115 2.27912 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:44:42 2018.