Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8944. 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 16-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\Trans Exo\OptFreq_Exo_Min_SemiAM1 SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- OptFreq_Exo_Min_SemiAM1 SA4213TS -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0879 0.7746 -0.8259 C -1.12292 1.28939 -0.03312 C -1.12288 -1.28941 -0.03307 C 0.08792 -0.77462 -0.82588 H 0.05665 1.18122 -1.87004 H 0.05665 -1.18127 -1.87002 C -2.34291 0.67211 -0.6606 H -3.13325 1.31647 -1.05423 C -2.34289 -0.67219 -0.66058 H -3.13322 -1.31658 -1.05417 H -1.15047 -2.4071 -0.04755 H -1.15053 2.40708 -0.04765 C -1.02832 -0.76262 1.40569 H -1.89669 -1.15135 1.99508 H -0.09267 -1.15331 1.88295 C -1.02836 0.76266 1.40566 H -1.89679 1.15136 1.995 H -0.09276 1.15342 1.88295 C 1.41143 1.14304 -0.19683 C 1.41146 -1.14302 -0.19682 O 2.14648 0.00002 0.13337 O 1.94989 2.20882 0.05308 O 1.94995 -2.20878 0.05309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,4) 1.5492 estimate D2E/DX2 ! ! R3 R(1,5) 1.121 estimate D2E/DX2 ! ! R4 R(1,19) 1.511 estimate D2E/DX2 ! ! R5 R(2,7) 1.5044 estimate D2E/DX2 ! ! R6 R(2,12) 1.1181 estimate D2E/DX2 ! ! R7 R(2,16) 1.5351 estimate D2E/DX2 ! ! R8 R(3,4) 1.5361 estimate D2E/DX2 ! ! R9 R(3,9) 1.5044 estimate D2E/DX2 ! ! R10 R(3,11) 1.1181 estimate D2E/DX2 ! ! R11 R(3,13) 1.5351 estimate D2E/DX2 ! ! R12 R(4,6) 1.121 estimate D2E/DX2 ! ! R13 R(4,20) 1.511 estimate D2E/DX2 ! ! R14 R(7,8) 1.0931 estimate D2E/DX2 ! ! R15 R(7,9) 1.3443 estimate D2E/DX2 ! ! R16 R(9,10) 1.0931 estimate D2E/DX2 ! ! R17 R(13,14) 1.1192 estimate D2E/DX2 ! ! R18 R(13,15) 1.1206 estimate D2E/DX2 ! ! R19 R(13,16) 1.5253 estimate D2E/DX2 ! ! R20 R(16,17) 1.1192 estimate D2E/DX2 ! ! R21 R(16,18) 1.1206 estimate D2E/DX2 ! ! R22 R(19,21) 1.3985 estimate D2E/DX2 ! ! R23 R(19,22) 1.2199 estimate D2E/DX2 ! ! R24 R(20,21) 1.3985 estimate D2E/DX2 ! ! R25 R(20,23) 1.2199 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.5805 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.7058 estimate D2E/DX2 ! ! A3 A(2,1,19) 113.1943 estimate D2E/DX2 ! ! A4 A(4,1,5) 111.2693 estimate D2E/DX2 ! ! A5 A(4,1,19) 104.1121 estimate D2E/DX2 ! ! A6 A(5,1,19) 108.891 estimate D2E/DX2 ! ! A7 A(1,2,7) 106.646 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.3501 estimate D2E/DX2 ! ! A9 A(1,2,16) 108.6738 estimate D2E/DX2 ! ! A10 A(7,2,12) 112.6262 estimate D2E/DX2 ! ! A11 A(7,2,16) 107.4634 estimate D2E/DX2 ! ! A12 A(12,2,16) 110.8974 estimate D2E/DX2 ! ! A13 A(4,3,9) 106.6455 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.3502 estimate D2E/DX2 ! ! A15 A(4,3,13) 108.6735 estimate D2E/DX2 ! ! A16 A(9,3,11) 112.6261 estimate D2E/DX2 ! ! A17 A(9,3,13) 107.4642 estimate D2E/DX2 ! ! A18 A(11,3,13) 110.8973 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.5802 estimate D2E/DX2 ! ! A20 A(1,4,6) 111.2695 estimate D2E/DX2 ! ! A21 A(1,4,20) 104.1121 estimate D2E/DX2 ! ! A22 A(3,4,6) 109.7057 estimate D2E/DX2 ! ! A23 A(3,4,20) 113.1943 estimate D2E/DX2 ! ! A24 A(6,4,20) 108.8912 estimate D2E/DX2 ! ! A25 A(2,7,8) 119.6493 estimate D2E/DX2 ! ! A26 A(2,7,9) 114.2238 estimate D2E/DX2 ! ! A27 A(8,7,9) 126.1228 estimate D2E/DX2 ! ! A28 A(3,9,7) 114.2239 estimate D2E/DX2 ! ! A29 A(3,9,10) 119.6493 estimate D2E/DX2 ! ! A30 A(7,9,10) 126.1227 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.062 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.3267 estimate D2E/DX2 ! ! A33 A(3,13,16) 110.0689 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.6044 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.3234 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.4053 estimate D2E/DX2 ! ! A37 A(2,16,13) 110.0687 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.0614 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.3272 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.3233 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.4055 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.6046 estimate D2E/DX2 ! ! A43 A(1,19,21) 111.0624 estimate D2E/DX2 ! ! A44 A(1,19,22) 133.2286 estimate D2E/DX2 ! ! A45 A(21,19,22) 115.7008 estimate D2E/DX2 ! ! A46 A(4,20,21) 111.0625 estimate D2E/DX2 ! ! A47 A(4,20,23) 133.2286 estimate D2E/DX2 ! ! A48 A(21,20,23) 115.7009 estimate D2E/DX2 ! ! A49 A(19,21,20) 109.635 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -55.8826 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -178.5098 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.6915 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 66.5542 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -56.0731 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -177.8718 estimate D2E/DX2 ! ! D7 D(19,1,2,7) -171.6012 estimate D2E/DX2 ! ! D8 D(19,1,2,12) 65.7716 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -56.0271 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0009 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 121.4995 estimate D2E/DX2 ! ! D12 D(2,1,4,20) -121.3638 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.5016 estimate D2E/DX2 ! ! D14 D(5,1,4,6) -0.0012 estimate D2E/DX2 ! ! D15 D(5,1,4,20) 117.1356 estimate D2E/DX2 ! ! D16 D(19,1,4,3) 121.3621 estimate D2E/DX2 ! ! D17 D(19,1,4,6) -117.1375 estimate D2E/DX2 ! ! D18 D(19,1,4,20) -0.0008 estimate D2E/DX2 ! ! D19 D(2,1,19,21) 119.6861 estimate D2E/DX2 ! ! D20 D(2,1,19,22) -61.4249 estimate D2E/DX2 ! ! D21 D(4,1,19,21) 0.7607 estimate D2E/DX2 ! ! D22 D(4,1,19,22) 179.6497 estimate D2E/DX2 ! ! D23 D(5,1,19,21) -118.0139 estimate D2E/DX2 ! ! D24 D(5,1,19,22) 60.8751 estimate D2E/DX2 ! ! D25 D(1,2,7,8) -121.8943 estimate D2E/DX2 ! ! D26 D(1,2,7,9) 58.7963 estimate D2E/DX2 ! ! D27 D(12,2,7,8) -0.7063 estimate D2E/DX2 ! ! D28 D(12,2,7,9) 179.9844 estimate D2E/DX2 ! ! D29 D(16,2,7,8) 121.7212 estimate D2E/DX2 ! ! D30 D(16,2,7,9) -57.5881 estimate D2E/DX2 ! ! D31 D(1,2,16,13) -59.993 estimate D2E/DX2 ! ! D32 D(1,2,16,17) 178.8456 estimate D2E/DX2 ! ! D33 D(1,2,16,18) 61.4399 estimate D2E/DX2 ! ! D34 D(7,2,16,13) 55.0508 estimate D2E/DX2 ! ! D35 D(7,2,16,17) -66.1106 estimate D2E/DX2 ! ! D36 D(7,2,16,18) 176.4837 estimate D2E/DX2 ! ! D37 D(12,2,16,13) 178.5427 estimate D2E/DX2 ! ! D38 D(12,2,16,17) 57.3813 estimate D2E/DX2 ! ! D39 D(12,2,16,18) -60.0244 estimate D2E/DX2 ! ! D40 D(9,3,4,1) 55.8839 estimate D2E/DX2 ! ! D41 D(9,3,4,6) -66.5527 estimate D2E/DX2 ! ! D42 D(9,3,4,20) 171.6024 estimate D2E/DX2 ! ! D43 D(11,3,4,1) 178.5109 estimate D2E/DX2 ! ! D44 D(11,3,4,6) 56.0742 estimate D2E/DX2 ! ! D45 D(11,3,4,20) -65.7706 estimate D2E/DX2 ! ! D46 D(13,3,4,1) -59.6906 estimate D2E/DX2 ! ! D47 D(13,3,4,6) 177.8727 estimate D2E/DX2 ! ! D48 D(13,3,4,20) 56.0279 estimate D2E/DX2 ! ! D49 D(4,3,9,7) -58.797 estimate D2E/DX2 ! ! D50 D(4,3,9,10) 121.8949 estimate D2E/DX2 ! ! D51 D(11,3,9,7) -179.9848 estimate D2E/DX2 ! ! D52 D(11,3,9,10) 0.7071 estimate D2E/DX2 ! ! D53 D(13,3,9,7) 57.5873 estimate D2E/DX2 ! ! D54 D(13,3,9,10) -121.7209 estimate D2E/DX2 ! ! D55 D(4,3,13,14) -178.8427 estimate D2E/DX2 ! ! D56 D(4,3,13,15) -61.4372 estimate D2E/DX2 ! ! D57 D(4,3,13,16) 59.9953 estimate D2E/DX2 ! ! D58 D(9,3,13,14) 66.1139 estimate D2E/DX2 ! ! D59 D(9,3,13,15) -176.4807 estimate D2E/DX2 ! ! D60 D(9,3,13,16) -55.0482 estimate D2E/DX2 ! ! D61 D(11,3,13,14) -57.3784 estimate D2E/DX2 ! ! D62 D(11,3,13,15) 60.0271 estimate D2E/DX2 ! ! D63 D(11,3,13,16) -178.5405 estimate D2E/DX2 ! ! D64 D(1,4,20,21) -0.7594 estimate D2E/DX2 ! ! D65 D(1,4,20,23) -179.6484 estimate D2E/DX2 ! ! D66 D(3,4,20,21) -119.6844 estimate D2E/DX2 ! ! D67 D(3,4,20,23) 61.4267 estimate D2E/DX2 ! ! D68 D(6,4,20,21) 118.0156 estimate D2E/DX2 ! ! D69 D(6,4,20,23) -60.8733 estimate D2E/DX2 ! ! D70 D(2,7,9,3) 0.0002 estimate D2E/DX2 ! ! D71 D(2,7,9,10) 179.2558 estimate D2E/DX2 ! ! D72 D(8,7,9,3) -179.2567 estimate D2E/DX2 ! ! D73 D(8,7,9,10) -0.0011 estimate D2E/DX2 ! ! D74 D(3,13,16,2) -0.0017 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.4016 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.789 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.4059 estimate D2E/DX2 ! ! D78 D(14,13,16,17) -0.0026 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.8068 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.785 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.8118 estimate D2E/DX2 ! ! D82 D(15,13,16,18) -0.0023 estimate D2E/DX2 ! ! D83 D(1,19,21,20) -1.2797 estimate D2E/DX2 ! ! D84 D(22,19,21,20) 179.6187 estimate D2E/DX2 ! ! D85 D(4,20,21,19) 1.2791 estimate D2E/DX2 ! ! D86 D(23,20,21,19) -179.6192 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405689 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995004 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411429 1.143038 -0.196825 20 6 0 1.411460 -1.143020 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536098 0.000000 3 C 2.520856 2.578800 0.000000 4 C 1.549219 2.520860 1.536100 0.000000 5 H 1.120959 2.185719 3.296933 2.217329 0.000000 6 H 2.217331 3.296923 2.185718 1.120958 2.362483 7 C 2.438582 1.504378 2.393706 2.833598 2.734926 8 H 3.274378 2.254956 3.446003 3.847167 3.295340 9 C 2.833599 2.393706 1.504377 2.438576 3.264308 10 H 3.847174 3.446002 2.254956 3.274377 4.132781 11 H 3.501800 3.696622 1.118125 2.191892 4.201741 12 H 2.191889 1.118125 3.696622 3.501801 2.506219 13 C 2.930696 2.507959 1.535080 2.495204 3.960565 14 H 3.950423 3.266425 2.175141 3.469648 4.918902 15 H 3.329761 3.271008 2.179677 2.741132 4.422360 16 C 2.495208 1.535081 2.507961 2.930718 3.476015 17 H 3.469647 2.175134 3.266396 3.950425 4.330750 18 H 2.741169 2.179683 3.271039 3.329829 3.756067 19 C 1.511029 2.543841 3.516583 2.413465 2.153266 20 C 2.413465 3.516600 2.543843 1.511028 3.168167 21 O 2.399567 3.518403 3.518391 2.399567 3.126708 22 O 2.509298 3.208566 4.656921 3.624969 2.887687 23 O 3.624969 4.656946 3.208577 2.509297 4.333026 6 7 8 9 10 6 H 0.000000 7 C 3.264288 0.000000 8 H 4.132749 1.093056 0.000000 9 C 2.734904 1.344299 2.175862 0.000000 10 H 3.295325 2.175861 2.633049 1.093056 0.000000 11 H 2.506227 3.358467 4.337025 2.192624 2.476653 12 H 4.201728 2.192626 2.476655 3.358467 4.337025 13 C 3.476011 2.838338 3.847666 2.450659 3.284564 14 H 4.330752 3.252194 4.113087 2.735179 3.294572 15 H 3.756040 3.855565 4.896113 3.429941 4.230631 16 C 3.960575 2.450648 3.284556 2.838329 3.847650 17 H 4.918883 2.735128 3.294526 3.252140 4.113016 18 H 4.422422 3.429937 4.230620 3.855573 4.896113 19 C 3.168183 3.812077 4.628099 4.195835 5.238184 20 C 2.153269 4.195843 5.238186 3.812074 4.628095 21 O 3.126722 4.608334 5.569466 4.608327 5.569461 22 O 4.333048 4.615075 5.278321 5.218949 6.284295 23 O 2.887680 5.218960 6.284299 4.615075 5.278316 11 12 13 14 15 11 H 0.000000 12 H 4.814181 0.000000 13 C 2.197986 3.489143 0.000000 14 H 2.511198 4.170363 1.119184 0.000000 15 H 2.533332 4.186003 1.120647 1.807505 0.000000 16 C 3.489143 2.197988 1.525280 2.182853 2.185006 17 H 4.170329 2.511209 2.182852 2.302706 2.928971 18 H 4.186035 2.533323 2.185007 2.928944 2.306728 19 C 4.380534 2.860712 3.485964 4.583923 3.443978 20 C 2.860708 4.380551 2.943679 3.968422 2.566702 21 O 4.086175 4.086192 3.504248 4.597704 3.066757 22 O 5.561385 3.108379 4.419125 5.464270 4.338701 23 O 3.108382 5.561409 3.576449 4.436910 2.938492 16 17 18 19 20 16 C 0.000000 17 H 1.119185 0.000000 18 H 1.120645 1.807507 0.000000 19 C 2.943677 3.968437 2.566739 0.000000 20 C 3.486013 4.583967 3.444089 2.286058 0.000000 21 O 3.504280 4.597749 3.066849 1.398507 1.398507 22 O 3.576423 4.436912 2.938480 1.219947 3.403991 23 O 4.419193 5.464336 4.338833 3.403991 1.219947 21 22 23 21 O 0.000000 22 O 2.218980 0.000000 23 O 2.218980 4.417597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405689 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995004 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411429 1.143038 -0.196825 20 6 0 1.411460 -1.143020 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961633 0.9030644 0.6743221 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3629291164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909171027 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9966 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59337 -1.48290 -1.45379 -1.37365 -1.21545 Alpha occ. eigenvalues -- -1.21097 -1.17969 -0.97501 -0.90159 -0.87235 Alpha occ. eigenvalues -- -0.84117 -0.79485 -0.69155 -0.68125 -0.66652 Alpha occ. eigenvalues -- -0.66008 -0.63041 -0.59975 -0.58577 -0.56730 Alpha occ. eigenvalues -- -0.55268 -0.54983 -0.53139 -0.51676 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46003 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38784 Alpha virt. eigenvalues -- 0.00600 0.01994 0.03489 0.05508 0.07886 Alpha virt. eigenvalues -- 0.08988 0.09104 0.10258 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12751 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14961 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16075 0.16577 0.16663 0.17931 0.18792 Alpha virt. eigenvalues -- 0.19313 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066970 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066970 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136851 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857653 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857652 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.163564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854427 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163565 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854427 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877500 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877500 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901350 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902766 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164487 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901351 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902764 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694814 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694814 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249312 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254963 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254963 Mulliken charges: 1 1 C -0.136850 2 C -0.066970 3 C -0.066970 4 C -0.136851 5 H 0.142347 6 H 0.142348 7 C -0.163564 8 H 0.145573 9 C -0.163565 10 H 0.145573 11 H 0.122500 12 H 0.122500 13 C -0.164487 14 H 0.098650 15 H 0.097234 16 C -0.164487 17 H 0.098649 18 H 0.097236 19 C 0.305186 20 C 0.305186 21 O -0.249312 22 O -0.254963 23 O -0.254963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005497 2 C 0.055530 3 C 0.055530 4 C 0.005496 7 C -0.017991 9 C -0.017992 13 C 0.031397 16 C 0.031398 19 C 0.305186 20 C 0.305186 21 O -0.249312 22 O -0.254963 23 O -0.254963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9906 Y= -0.0001 Z= -1.6551 Tot= 5.2579 N-N= 4.753629291164D+02 E-N=-8.523373631333D+02 KE=-4.740195700830D+01 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 0.000066755 0.000037133 0.000050043 2 6 -0.000018200 0.000014350 -0.000024288 3 6 -0.000017233 -0.000014401 -0.000025299 4 6 0.000065729 -0.000037179 0.000050763 5 1 -0.000006691 0.000025402 -0.000007562 6 1 -0.000006335 -0.000025289 -0.000007766 7 6 0.000031737 -0.000338519 0.000007951 8 1 -0.000045544 -0.000007844 -0.000027470 9 6 0.000029785 0.000338581 0.000010829 10 1 -0.000045086 0.000007791 -0.000028145 11 1 0.000014059 -0.000014642 0.000019538 12 1 0.000013915 0.000014707 0.000019618 13 6 0.000020652 -0.000069312 0.000009718 14 1 0.000005880 -0.000026701 -0.000012762 15 1 0.000010231 -0.000029481 -0.000005337 16 6 0.000019673 0.000069150 0.000009239 17 1 0.000006497 0.000026713 -0.000012224 18 1 0.000010824 0.000029615 -0.000005503 19 6 0.000012427 0.000066105 0.000051032 20 6 0.000012444 -0.000066371 0.000050996 21 8 -0.000051468 0.000000047 -0.000046744 22 8 -0.000065018 -0.000135581 -0.000038377 23 8 -0.000065035 0.000135728 -0.000038249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338581 RMS 0.000070278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263801 RMS 0.000034776 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00424 0.00621 0.00774 0.00820 0.01218 Eigenvalues --- 0.01287 0.01721 0.01968 0.02000 0.02836 Eigenvalues --- 0.03138 0.03572 0.04197 0.04473 0.04477 Eigenvalues --- 0.05014 0.05053 0.05200 0.05227 0.05544 Eigenvalues --- 0.05658 0.06370 0.07617 0.07885 0.07888 Eigenvalues --- 0.07907 0.08329 0.08756 0.09357 0.10614 Eigenvalues --- 0.12117 0.15797 0.15999 0.16005 0.19145 Eigenvalues --- 0.21581 0.24492 0.24719 0.24996 0.24997 Eigenvalues --- 0.26715 0.26779 0.28632 0.28797 0.29164 Eigenvalues --- 0.29856 0.31092 0.31264 0.31467 0.31467 Eigenvalues --- 0.31498 0.31498 0.31647 0.31647 0.31755 Eigenvalues --- 0.31755 0.34462 0.34462 0.42293 0.44560 Eigenvalues --- 0.50535 0.95407 0.95407 RFO step: Lambda=-6.65629727D-07 EMin= 4.23675944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031628 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90280 -0.00004 0.00000 -0.00010 -0.00010 2.90271 R2 2.92760 0.00000 0.00000 0.00019 0.00019 2.92779 R3 2.11831 0.00002 0.00000 0.00005 0.00005 2.11836 R4 2.85543 -0.00008 0.00000 -0.00025 -0.00025 2.85518 R5 2.84286 0.00005 0.00000 0.00008 0.00008 2.84294 R6 2.11295 0.00001 0.00000 0.00004 0.00004 2.11299 R7 2.90088 -0.00002 0.00000 -0.00002 -0.00002 2.90087 R8 2.90281 -0.00004 0.00000 -0.00010 -0.00010 2.90271 R9 2.84286 0.00005 0.00000 0.00008 0.00008 2.84294 R10 2.11295 0.00001 0.00000 0.00004 0.00004 2.11299 R11 2.90088 -0.00002 0.00000 -0.00002 -0.00002 2.90086 R12 2.11830 0.00002 0.00000 0.00005 0.00005 2.11836 R13 2.85543 -0.00008 0.00000 -0.00025 -0.00025 2.85518 R14 2.06558 0.00004 0.00000 0.00011 0.00011 2.06569 R15 2.54036 -0.00026 0.00000 -0.00059 -0.00059 2.53977 R16 2.06558 0.00004 0.00000 0.00011 0.00011 2.06569 R17 2.11495 0.00000 0.00000 -0.00001 -0.00001 2.11494 R18 2.11772 0.00002 0.00000 0.00005 0.00005 2.11777 R19 2.88236 0.00009 0.00000 0.00043 0.00043 2.88279 R20 2.11495 0.00000 0.00000 -0.00001 -0.00001 2.11495 R21 2.11771 0.00002 0.00000 0.00005 0.00005 2.11777 R22 2.64279 -0.00004 0.00000 -0.00013 -0.00013 2.64267 R23 2.30537 -0.00016 0.00000 -0.00016 -0.00016 2.30520 R24 2.64279 -0.00004 0.00000 -0.00013 -0.00013 2.64267 R25 2.30537 -0.00016 0.00000 -0.00016 -0.00016 2.30520 A1 1.91254 0.00000 0.00000 0.00001 0.00001 1.91255 A2 1.91473 -0.00001 0.00000 -0.00006 -0.00006 1.91467 A3 1.97561 0.00000 0.00000 -0.00015 -0.00015 1.97546 A4 1.94202 0.00000 0.00000 0.00022 0.00022 1.94224 A5 1.81710 0.00000 0.00000 -0.00004 -0.00004 1.81706 A6 1.90051 0.00001 0.00000 0.00004 0.00004 1.90054 A7 1.86132 -0.00002 0.00000 0.00002 0.00002 1.86134 A8 1.92597 0.00000 0.00000 0.00002 0.00002 1.92599 A9 1.89672 0.00000 0.00000 -0.00033 -0.00033 1.89639 A10 1.96570 0.00003 0.00000 0.00023 0.00023 1.96592 A11 1.87559 0.00001 0.00000 0.00019 0.00019 1.87578 A12 1.93552 -0.00002 0.00000 -0.00014 -0.00014 1.93539 A13 1.86132 -0.00002 0.00000 0.00003 0.00003 1.86134 A14 1.92597 0.00000 0.00000 0.00002 0.00002 1.92599 A15 1.89671 0.00000 0.00000 -0.00032 -0.00032 1.89639 A16 1.96570 0.00003 0.00000 0.00023 0.00023 1.96592 A17 1.87560 0.00001 0.00000 0.00018 0.00018 1.87579 A18 1.93552 -0.00002 0.00000 -0.00014 -0.00014 1.93539 A19 1.91253 0.00000 0.00000 0.00001 0.00001 1.91254 A20 1.94202 0.00000 0.00000 0.00022 0.00022 1.94224 A21 1.81710 0.00000 0.00000 -0.00004 -0.00004 1.81706 A22 1.91473 -0.00001 0.00000 -0.00006 -0.00006 1.91467 A23 1.97561 0.00000 0.00000 -0.00015 -0.00015 1.97546 A24 1.90051 0.00001 0.00000 0.00004 0.00004 1.90055 A25 2.08827 0.00002 0.00000 0.00018 0.00018 2.08845 A26 1.99358 0.00003 0.00000 0.00013 0.00013 1.99371 A27 2.20126 -0.00006 0.00000 -0.00031 -0.00031 2.20095 A28 1.99358 0.00003 0.00000 0.00013 0.00013 1.99371 A29 2.08827 0.00002 0.00000 0.00018 0.00018 2.08845 A30 2.20126 -0.00006 0.00000 -0.00031 -0.00031 2.20095 A31 1.90349 -0.00001 0.00000 -0.00017 -0.00017 1.90332 A32 1.90811 -0.00001 0.00000 -0.00019 -0.00019 1.90792 A33 1.92106 -0.00002 0.00000 -0.00005 -0.00005 1.92102 A34 1.87805 -0.00001 0.00000 -0.00006 -0.00006 1.87799 A35 1.92551 0.00001 0.00000 0.00025 0.00025 1.92576 A36 1.92694 0.00004 0.00000 0.00021 0.00021 1.92714 A37 1.92106 -0.00002 0.00000 -0.00004 -0.00004 1.92102 A38 1.90348 -0.00001 0.00000 -0.00016 -0.00016 1.90332 A39 1.90812 -0.00001 0.00000 -0.00020 -0.00020 1.90792 A40 1.92550 0.00001 0.00000 0.00025 0.00025 1.92576 A41 1.92694 0.00004 0.00000 0.00020 0.00020 1.92714 A42 1.87805 -0.00001 0.00000 -0.00006 -0.00006 1.87799 A43 1.93841 -0.00001 0.00000 0.00002 0.00002 1.93842 A44 2.32528 0.00000 0.00000 -0.00002 -0.00002 2.32526 A45 2.01936 0.00000 0.00000 -0.00002 -0.00002 2.01934 A46 1.93841 -0.00001 0.00000 0.00002 0.00002 1.93842 A47 2.32528 0.00000 0.00000 -0.00002 -0.00002 2.32526 A48 2.01936 0.00000 0.00000 -0.00002 -0.00002 2.01934 A49 1.91349 0.00002 0.00000 0.00003 0.00003 1.91352 D1 -0.97533 0.00003 0.00000 0.00017 0.00017 -0.97516 D2 -3.11558 0.00000 0.00000 -0.00012 -0.00012 -3.11571 D3 1.04181 0.00003 0.00000 0.00025 0.00025 1.04206 D4 1.16159 0.00002 0.00000 0.00042 0.00042 1.16200 D5 -0.97866 0.00000 0.00000 0.00012 0.00012 -0.97854 D6 -3.10445 0.00002 0.00000 0.00049 0.00049 -3.10396 D7 -2.99501 0.00003 0.00000 0.00031 0.00031 -2.99469 D8 1.14793 0.00000 0.00000 0.00002 0.00002 1.14795 D9 -0.97786 0.00003 0.00000 0.00039 0.00039 -0.97747 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 2.12057 -0.00001 0.00000 0.00008 0.00008 2.12065 D12 -2.11820 0.00000 0.00000 0.00021 0.00021 -2.11799 D13 -2.12060 0.00001 0.00000 -0.00007 -0.00007 -2.12067 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 2.04440 0.00001 0.00000 0.00013 0.00013 2.04453 D16 2.11817 0.00000 0.00000 -0.00020 -0.00020 2.11797 D17 -2.04444 -0.00001 0.00000 -0.00012 -0.00012 -2.04455 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 2.08892 0.00000 0.00000 0.00033 0.00033 2.08925 D20 -1.07207 -0.00001 0.00000 -0.00062 -0.00062 -1.07269 D21 0.01328 0.00001 0.00000 0.00043 0.00043 0.01371 D22 3.13548 0.00000 0.00000 -0.00052 -0.00052 3.13496 D23 -2.05973 0.00000 0.00000 0.00018 0.00018 -2.05955 D24 1.06247 -0.00001 0.00000 -0.00078 -0.00078 1.06170 D25 -2.12746 0.00000 0.00000 0.00002 0.00002 -2.12744 D26 1.02619 0.00000 0.00000 -0.00010 -0.00010 1.02609 D27 -0.01233 0.00000 0.00000 0.00019 0.00019 -0.01214 D28 3.14132 0.00000 0.00000 0.00007 0.00007 3.14139 D29 2.12444 0.00000 0.00000 0.00029 0.00029 2.12473 D30 -1.00510 0.00000 0.00000 0.00018 0.00018 -1.00493 D31 -1.04707 -0.00002 0.00000 -0.00023 -0.00023 -1.04730 D32 3.12144 -0.00001 0.00000 -0.00041 -0.00041 3.12104 D33 1.07233 0.00001 0.00000 -0.00013 -0.00013 1.07220 D34 0.96082 -0.00004 0.00000 -0.00027 -0.00027 0.96055 D35 -1.15385 -0.00003 0.00000 -0.00045 -0.00045 -1.15430 D36 3.08022 -0.00001 0.00000 -0.00017 -0.00017 3.08005 D37 3.11616 -0.00001 0.00000 0.00005 0.00005 3.11621 D38 1.00149 0.00000 0.00000 -0.00013 -0.00013 1.00136 D39 -1.04762 0.00002 0.00000 0.00015 0.00015 -1.04748 D40 0.97536 -0.00003 0.00000 -0.00019 -0.00019 0.97517 D41 -1.16156 -0.00002 0.00000 -0.00043 -0.00043 -1.16199 D42 2.99503 -0.00003 0.00000 -0.00033 -0.00033 2.99470 D43 3.11560 0.00000 0.00000 0.00012 0.00012 3.11572 D44 0.97868 0.00000 0.00000 -0.00013 -0.00013 0.97855 D45 -1.14791 0.00000 0.00000 -0.00002 -0.00002 -1.14794 D46 -1.04180 -0.00003 0.00000 -0.00025 -0.00025 -1.04205 D47 3.10446 -0.00002 0.00000 -0.00049 -0.00049 3.10397 D48 0.97787 -0.00003 0.00000 -0.00039 -0.00039 0.97748 D49 -1.02620 0.00000 0.00000 0.00012 0.00012 -1.02608 D50 2.12747 0.00000 0.00000 -0.00003 -0.00003 2.12744 D51 -3.14133 0.00000 0.00000 -0.00006 -0.00006 -3.14138 D52 0.01234 0.00000 0.00000 -0.00020 -0.00020 0.01214 D53 1.00509 0.00000 0.00000 -0.00015 -0.00015 1.00493 D54 -2.12443 0.00000 0.00000 -0.00030 -0.00030 -2.12473 D55 -3.12139 0.00001 0.00000 0.00038 0.00038 -3.12101 D56 -1.07228 -0.00001 0.00000 0.00011 0.00011 -1.07217 D57 1.04712 0.00002 0.00000 0.00021 0.00021 1.04732 D58 1.15390 0.00003 0.00000 0.00042 0.00042 1.15433 D59 -3.08017 0.00001 0.00000 0.00015 0.00015 -3.08002 D60 -0.96077 0.00004 0.00000 0.00025 0.00025 -0.96052 D61 -1.00144 0.00000 0.00000 0.00011 0.00011 -1.00133 D62 1.04767 -0.00002 0.00000 -0.00017 -0.00017 1.04750 D63 -3.11612 0.00001 0.00000 -0.00007 -0.00007 -3.11619 D64 -0.01325 -0.00001 0.00000 -0.00044 -0.00044 -0.01370 D65 -3.13546 0.00000 0.00000 0.00052 0.00052 -3.13494 D66 -2.08889 0.00000 0.00000 -0.00035 -0.00035 -2.08923 D67 1.07210 0.00001 0.00000 0.00061 0.00061 1.07271 D68 2.05976 0.00000 0.00000 -0.00019 -0.00019 2.05957 D69 -1.06244 0.00001 0.00000 0.00077 0.00077 -1.06168 D70 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D71 3.12860 0.00000 0.00000 0.00015 0.00015 3.12875 D72 -3.12862 0.00000 0.00000 -0.00014 -0.00014 -3.12876 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D75 2.10140 -0.00002 0.00000 -0.00006 -0.00006 2.10135 D76 -2.10817 0.00000 0.00000 0.00016 0.00016 -2.10801 D77 -2.10148 0.00002 0.00000 0.00009 0.00009 -2.10139 D78 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D79 2.07357 0.00002 0.00000 0.00023 0.00023 2.07381 D80 2.10810 0.00000 0.00000 -0.00013 -0.00013 2.10797 D81 -2.07366 -0.00002 0.00000 -0.00020 -0.00020 -2.07385 D82 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D83 -0.02233 -0.00001 0.00000 -0.00074 -0.00074 -0.02307 D84 3.13494 0.00000 0.00000 0.00004 0.00004 3.13497 D85 0.02233 0.00001 0.00000 0.00074 0.00074 0.02307 D86 -3.13495 0.00000 0.00000 -0.00004 -0.00004 -3.13498 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-3.328035D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5492 -DE/DX = 0.0 ! ! R3 R(1,5) 1.121 -DE/DX = 0.0 ! ! R4 R(1,19) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.5044 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5351 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5361 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5044 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5351 -DE/DX = 0.0 ! ! R12 R(4,6) 1.121 -DE/DX = 0.0 ! ! R13 R(4,20) 1.511 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0931 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3443 -DE/DX = -0.0003 ! ! R16 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1192 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1206 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5253 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.1192 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1206 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3985 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2199 -DE/DX = -0.0002 ! ! R24 R(20,21) 1.3985 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2199 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 109.5805 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.7058 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.1943 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2693 -DE/DX = 0.0 ! ! A5 A(4,1,19) 104.1121 -DE/DX = 0.0 ! ! A6 A(5,1,19) 108.891 -DE/DX = 0.0 ! ! A7 A(1,2,7) 106.646 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.3501 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.6738 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.6262 -DE/DX = 0.0 ! ! A11 A(7,2,16) 107.4634 -DE/DX = 0.0 ! ! A12 A(12,2,16) 110.8974 -DE/DX = 0.0 ! ! A13 A(4,3,9) 106.6455 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.3502 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.6735 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.6261 -DE/DX = 0.0 ! ! A17 A(9,3,13) 107.4642 -DE/DX = 0.0 ! ! A18 A(11,3,13) 110.8973 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5802 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.2695 -DE/DX = 0.0 ! ! A21 A(1,4,20) 104.1121 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.7057 -DE/DX = 0.0 ! ! A23 A(3,4,20) 113.1943 -DE/DX = 0.0 ! ! A24 A(6,4,20) 108.8912 -DE/DX = 0.0 ! ! A25 A(2,7,8) 119.6493 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.2238 -DE/DX = 0.0 ! ! A27 A(8,7,9) 126.1228 -DE/DX = -0.0001 ! ! A28 A(3,9,7) 114.2239 -DE/DX = 0.0 ! ! A29 A(3,9,10) 119.6493 -DE/DX = 0.0 ! ! A30 A(7,9,10) 126.1227 -DE/DX = -0.0001 ! ! A31 A(3,13,14) 109.062 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.3267 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0689 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6044 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.3234 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.4053 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0687 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0614 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.3272 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.3233 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.4055 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6046 -DE/DX = 0.0 ! ! A43 A(1,19,21) 111.0624 -DE/DX = 0.0 ! ! A44 A(1,19,22) 133.2286 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.7008 -DE/DX = 0.0 ! ! A46 A(4,20,21) 111.0625 -DE/DX = 0.0 ! ! A47 A(4,20,23) 133.2286 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.7009 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.635 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -55.8826 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.5098 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 59.6915 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 66.5542 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -56.0731 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -177.8718 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -171.6012 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 65.7716 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -56.0271 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 121.4995 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) -121.3638 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.5016 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0012 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) 117.1356 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 121.3621 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -117.1375 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) -0.0008 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 119.6861 -DE/DX = 0.0 ! ! D20 D(2,1,19,22) -61.4249 -DE/DX = 0.0 ! ! D21 D(4,1,19,21) 0.7607 -DE/DX = 0.0 ! ! D22 D(4,1,19,22) 179.6497 -DE/DX = 0.0 ! ! D23 D(5,1,19,21) -118.0139 -DE/DX = 0.0 ! ! D24 D(5,1,19,22) 60.8751 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -121.8943 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 58.7963 -DE/DX = 0.0 ! ! D27 D(12,2,7,8) -0.7063 -DE/DX = 0.0 ! ! D28 D(12,2,7,9) 179.9844 -DE/DX = 0.0 ! ! D29 D(16,2,7,8) 121.7212 -DE/DX = 0.0 ! ! D30 D(16,2,7,9) -57.5881 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) -59.993 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 178.8456 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) 61.4399 -DE/DX = 0.0 ! ! D34 D(7,2,16,13) 55.0508 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) -66.1106 -DE/DX = 0.0 ! ! D36 D(7,2,16,18) 176.4837 -DE/DX = 0.0 ! ! D37 D(12,2,16,13) 178.5427 -DE/DX = 0.0 ! ! D38 D(12,2,16,17) 57.3813 -DE/DX = 0.0 ! ! D39 D(12,2,16,18) -60.0244 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 55.8839 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -66.5527 -DE/DX = 0.0 ! ! D42 D(9,3,4,20) 171.6024 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) 178.5109 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 56.0742 -DE/DX = 0.0 ! ! D45 D(11,3,4,20) -65.7706 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -59.6906 -DE/DX = 0.0 ! ! D47 D(13,3,4,6) 177.8727 -DE/DX = 0.0 ! ! D48 D(13,3,4,20) 56.0279 -DE/DX = 0.0 ! ! D49 D(4,3,9,7) -58.797 -DE/DX = 0.0 ! ! D50 D(4,3,9,10) 121.8949 -DE/DX = 0.0 ! ! D51 D(11,3,9,7) -179.9848 -DE/DX = 0.0 ! ! D52 D(11,3,9,10) 0.7071 -DE/DX = 0.0 ! ! D53 D(13,3,9,7) 57.5873 -DE/DX = 0.0 ! ! D54 D(13,3,9,10) -121.7209 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -178.8427 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -61.4372 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 59.9953 -DE/DX = 0.0 ! ! D58 D(9,3,13,14) 66.1139 -DE/DX = 0.0 ! ! D59 D(9,3,13,15) -176.4807 -DE/DX = 0.0 ! ! D60 D(9,3,13,16) -55.0482 -DE/DX = 0.0 ! ! D61 D(11,3,13,14) -57.3784 -DE/DX = 0.0 ! ! D62 D(11,3,13,15) 60.0271 -DE/DX = 0.0 ! ! D63 D(11,3,13,16) -178.5405 -DE/DX = 0.0 ! ! D64 D(1,4,20,21) -0.7594 -DE/DX = 0.0 ! ! D65 D(1,4,20,23) -179.6484 -DE/DX = 0.0 ! ! D66 D(3,4,20,21) -119.6844 -DE/DX = 0.0 ! ! D67 D(3,4,20,23) 61.4267 -DE/DX = 0.0 ! ! D68 D(6,4,20,21) 118.0156 -DE/DX = 0.0 ! ! D69 D(6,4,20,23) -60.8733 -DE/DX = 0.0 ! ! D70 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D71 D(2,7,9,10) 179.2558 -DE/DX = 0.0 ! ! D72 D(8,7,9,3) -179.2567 -DE/DX = 0.0 ! ! D73 D(8,7,9,10) -0.0011 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0017 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.4016 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.789 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.4059 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0026 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8068 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.785 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8118 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0023 -DE/DX = 0.0 ! ! D83 D(1,19,21,20) -1.2797 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 179.6187 -DE/DX = 0.0 ! ! D85 D(4,20,21,19) 1.2791 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -179.6192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405689 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995004 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411429 1.143038 -0.196825 20 6 0 1.411460 -1.143020 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536098 0.000000 3 C 2.520856 2.578800 0.000000 4 C 1.549219 2.520860 1.536100 0.000000 5 H 1.120959 2.185719 3.296933 2.217329 0.000000 6 H 2.217331 3.296923 2.185718 1.120958 2.362483 7 C 2.438582 1.504378 2.393706 2.833598 2.734926 8 H 3.274378 2.254956 3.446003 3.847167 3.295340 9 C 2.833599 2.393706 1.504377 2.438576 3.264308 10 H 3.847174 3.446002 2.254956 3.274377 4.132781 11 H 3.501800 3.696622 1.118125 2.191892 4.201741 12 H 2.191889 1.118125 3.696622 3.501801 2.506219 13 C 2.930696 2.507959 1.535080 2.495204 3.960565 14 H 3.950423 3.266425 2.175141 3.469648 4.918902 15 H 3.329761 3.271008 2.179677 2.741132 4.422360 16 C 2.495208 1.535081 2.507961 2.930718 3.476015 17 H 3.469647 2.175134 3.266396 3.950425 4.330750 18 H 2.741169 2.179683 3.271039 3.329829 3.756067 19 C 1.511029 2.543841 3.516583 2.413465 2.153266 20 C 2.413465 3.516600 2.543843 1.511028 3.168167 21 O 2.399567 3.518403 3.518391 2.399567 3.126708 22 O 2.509298 3.208566 4.656921 3.624969 2.887687 23 O 3.624969 4.656946 3.208577 2.509297 4.333026 6 7 8 9 10 6 H 0.000000 7 C 3.264288 0.000000 8 H 4.132749 1.093056 0.000000 9 C 2.734904 1.344299 2.175862 0.000000 10 H 3.295325 2.175861 2.633049 1.093056 0.000000 11 H 2.506227 3.358467 4.337025 2.192624 2.476653 12 H 4.201728 2.192626 2.476655 3.358467 4.337025 13 C 3.476011 2.838338 3.847666 2.450659 3.284564 14 H 4.330752 3.252194 4.113087 2.735179 3.294572 15 H 3.756040 3.855565 4.896113 3.429941 4.230631 16 C 3.960575 2.450648 3.284556 2.838329 3.847650 17 H 4.918883 2.735128 3.294526 3.252140 4.113016 18 H 4.422422 3.429937 4.230620 3.855573 4.896113 19 C 3.168183 3.812077 4.628099 4.195835 5.238184 20 C 2.153269 4.195843 5.238186 3.812074 4.628095 21 O 3.126722 4.608334 5.569466 4.608327 5.569461 22 O 4.333048 4.615075 5.278321 5.218949 6.284295 23 O 2.887680 5.218960 6.284299 4.615075 5.278316 11 12 13 14 15 11 H 0.000000 12 H 4.814181 0.000000 13 C 2.197986 3.489143 0.000000 14 H 2.511198 4.170363 1.119184 0.000000 15 H 2.533332 4.186003 1.120647 1.807505 0.000000 16 C 3.489143 2.197988 1.525280 2.182853 2.185006 17 H 4.170329 2.511209 2.182852 2.302706 2.928971 18 H 4.186035 2.533323 2.185007 2.928944 2.306728 19 C 4.380534 2.860712 3.485964 4.583923 3.443978 20 C 2.860708 4.380551 2.943679 3.968422 2.566702 21 O 4.086175 4.086192 3.504248 4.597704 3.066757 22 O 5.561385 3.108379 4.419125 5.464270 4.338701 23 O 3.108382 5.561409 3.576449 4.436910 2.938492 16 17 18 19 20 16 C 0.000000 17 H 1.119185 0.000000 18 H 1.120645 1.807507 0.000000 19 C 2.943677 3.968437 2.566739 0.000000 20 C 3.486013 4.583967 3.444089 2.286058 0.000000 21 O 3.504280 4.597749 3.066849 1.398507 1.398507 22 O 3.576423 4.436912 2.938480 1.219947 3.403991 23 O 4.419193 5.464336 4.338833 3.403991 1.219947 21 22 23 21 O 0.000000 22 O 2.218980 0.000000 23 O 2.218980 4.417597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405689 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995004 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411429 1.143038 -0.196825 20 6 0 1.411460 -1.143020 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961633 0.9030644 0.6743221 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RAM1|ZDO|C10H10O3|SA4213|16-Dec-20 15|0||# opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ||OptFreq_Exo_Min_SemiAM1 SA4213TS||0,1|C,0.0879013,0.77459927,-0.8259 0121|C,-1.12291736,1.28938945,-0.03311772|C,-1.12288276,-1.28941035,-0 .03306855|C,0.08791724,-0.77462017,-0.82588474|H,0.05664552,1.18121762 ,-1.87004365|H,0.05664801,-1.18126529,-1.87001576|C,-2.3429117,0.67211 068,-0.66059948|H,-3.13324738,1.31646798,-1.05422825|C,-2.34289194,-0. 67218788,-0.66057525|H,-3.13321777,-1.31658088,-1.05416595|H,-1.150466 49,-2.4071014,-0.04755179|H,-1.15052734,2.40707919,-0.0476468|C,-1.028 31683,-0.76262075,1.40568855|H,-1.89669309,-1.15135048,1.99508191|H,-0 .09267068,-1.15330739,1.88295094|C,-1.02836215,0.76265908,1.40566233|H ,-1.89678992,1.15135528,1.99500361|H,-0.09276115,1.15342095,1.88294767 |C,1.41142858,1.14303838,-0.19682513|C,1.41145977,-1.14301951,-0.19681 894|O,2.14648097,0.00002019,0.1333698|O,1.94988604,2.20881541,0.053083 59|O,1.94994991,-2.20878119,0.05308522||Version=EM64W-G09RevD.01|State =1-A|HF=-0.1599092|RMSD=2.883e-009|RMSF=7.028e-005|Dipole=-1.9634397,- 0.0000226,-0.6511758|PG=C01 [X(C10H10O3)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 17:37:04 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\TransExo\OptFreq_Exo_Min_SemiAM1 SA4213TS.chk" -------------------------------- OptFreq_Exo_Min_SemiAM1 SA4213TS -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0879013,0.77459927,-0.82590121 C,0,-1.12291736,1.28938945,-0.03311772 C,0,-1.12288276,-1.28941035,-0.03306855 C,0,0.08791724,-0.77462017,-0.82588474 H,0,0.05664552,1.18121762,-1.87004365 H,0,0.05664801,-1.18126529,-1.87001576 C,0,-2.3429117,0.67211068,-0.66059948 H,0,-3.13324738,1.31646798,-1.05422825 C,0,-2.34289194,-0.67218788,-0.66057525 H,0,-3.13321777,-1.31658088,-1.05416595 H,0,-1.15046649,-2.4071014,-0.04755179 H,0,-1.15052734,2.40707919,-0.0476468 C,0,-1.02831683,-0.76262075,1.40568855 H,0,-1.89669309,-1.15135048,1.99508191 H,0,-0.09267068,-1.15330739,1.88295094 C,0,-1.02836215,0.76265908,1.40566233 H,0,-1.89678992,1.15135528,1.99500361 H,0,-0.09276115,1.15342095,1.88294767 C,0,1.41142858,1.14303838,-0.19682513 C,0,1.41145977,-1.14301951,-0.19681894 O,0,2.14648097,0.00002019,0.1333698 O,0,1.94988604,2.20881541,0.05308359 O,0,1.94994991,-2.20878119,0.05308522 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5492 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.121 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5044 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5351 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5361 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5044 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1181 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5351 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.121 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.511 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0931 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3443 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1192 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1206 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5253 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1192 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1206 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3985 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3985 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.5805 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.7058 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 113.1943 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.2693 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 104.1121 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 108.891 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 106.646 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.3501 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.6738 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 112.6262 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 107.4634 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 110.8974 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 106.6455 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.3502 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.6735 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 112.6261 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 107.4642 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 110.8973 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5802 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.2695 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 104.1121 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.7057 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 113.1943 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 108.8912 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 119.6493 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 114.2238 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 126.1228 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 114.2239 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 119.6493 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 126.1227 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.062 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.3267 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 110.0689 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6044 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.3234 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.4053 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 110.0687 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0614 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.3272 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.3233 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.4055 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6046 calculate D2E/DX2 analytically ! ! A43 A(1,19,21) 111.0624 calculate D2E/DX2 analytically ! ! A44 A(1,19,22) 133.2286 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 115.7008 calculate D2E/DX2 analytically ! ! A46 A(4,20,21) 111.0625 calculate D2E/DX2 analytically ! ! A47 A(4,20,23) 133.2286 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 115.7009 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.635 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -55.8826 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.5098 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 59.6915 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 66.5542 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -56.0731 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -177.8718 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) -171.6012 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 65.7716 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -56.0271 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 121.4995 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) -121.3638 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.5016 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0012 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) 117.1356 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) 121.3621 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) -117.1375 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) -0.0008 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 119.6861 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,22) -61.4249 calculate D2E/DX2 analytically ! ! D21 D(4,1,19,21) 0.7607 calculate D2E/DX2 analytically ! ! D22 D(4,1,19,22) 179.6497 calculate D2E/DX2 analytically ! ! D23 D(5,1,19,21) -118.0139 calculate D2E/DX2 analytically ! ! D24 D(5,1,19,22) 60.8751 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -121.8943 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,9) 58.7963 calculate D2E/DX2 analytically ! ! D27 D(12,2,7,8) -0.7063 calculate D2E/DX2 analytically ! ! D28 D(12,2,7,9) 179.9844 calculate D2E/DX2 analytically ! ! D29 D(16,2,7,8) 121.7212 calculate D2E/DX2 analytically ! ! D30 D(16,2,7,9) -57.5881 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) -59.993 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 178.8456 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) 61.4399 calculate D2E/DX2 analytically ! ! D34 D(7,2,16,13) 55.0508 calculate D2E/DX2 analytically ! ! D35 D(7,2,16,17) -66.1106 calculate D2E/DX2 analytically ! ! D36 D(7,2,16,18) 176.4837 calculate D2E/DX2 analytically ! ! D37 D(12,2,16,13) 178.5427 calculate D2E/DX2 analytically ! ! D38 D(12,2,16,17) 57.3813 calculate D2E/DX2 analytically ! ! D39 D(12,2,16,18) -60.0244 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) 55.8839 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,6) -66.5527 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,20) 171.6024 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) 178.5109 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,6) 56.0742 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,20) -65.7706 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) -59.6906 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,6) 177.8727 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,20) 56.0279 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,7) -58.797 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,10) 121.8949 calculate D2E/DX2 analytically ! ! D51 D(11,3,9,7) -179.9848 calculate D2E/DX2 analytically ! ! D52 D(11,3,9,10) 0.7071 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,7) 57.5873 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,10) -121.7209 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -178.8427 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) -61.4372 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,16) 59.9953 calculate D2E/DX2 analytically ! ! D58 D(9,3,13,14) 66.1139 calculate D2E/DX2 analytically ! ! D59 D(9,3,13,15) -176.4807 calculate D2E/DX2 analytically ! ! D60 D(9,3,13,16) -55.0482 calculate D2E/DX2 analytically ! ! D61 D(11,3,13,14) -57.3784 calculate D2E/DX2 analytically ! ! D62 D(11,3,13,15) 60.0271 calculate D2E/DX2 analytically ! ! D63 D(11,3,13,16) -178.5405 calculate D2E/DX2 analytically ! ! D64 D(1,4,20,21) -0.7594 calculate D2E/DX2 analytically ! ! D65 D(1,4,20,23) -179.6484 calculate D2E/DX2 analytically ! ! D66 D(3,4,20,21) -119.6844 calculate D2E/DX2 analytically ! ! D67 D(3,4,20,23) 61.4267 calculate D2E/DX2 analytically ! ! D68 D(6,4,20,21) 118.0156 calculate D2E/DX2 analytically ! ! D69 D(6,4,20,23) -60.8733 calculate D2E/DX2 analytically ! ! D70 D(2,7,9,3) 0.0002 calculate D2E/DX2 analytically ! ! D71 D(2,7,9,10) 179.2558 calculate D2E/DX2 analytically ! ! D72 D(8,7,9,3) -179.2567 calculate D2E/DX2 analytically ! ! D73 D(8,7,9,10) -0.0011 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.0017 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 120.4016 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -120.789 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -120.4059 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.0026 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8068 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 120.785 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8118 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0023 calculate D2E/DX2 analytically ! ! D83 D(1,19,21,20) -1.2797 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 179.6187 calculate D2E/DX2 analytically ! ! D85 D(4,20,21,19) 1.2791 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -179.6192 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 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405689 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995004 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411429 1.143038 -0.196825 20 6 0 1.411460 -1.143020 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536098 0.000000 3 C 2.520856 2.578800 0.000000 4 C 1.549219 2.520860 1.536100 0.000000 5 H 1.120959 2.185719 3.296933 2.217329 0.000000 6 H 2.217331 3.296923 2.185718 1.120958 2.362483 7 C 2.438582 1.504378 2.393706 2.833598 2.734926 8 H 3.274378 2.254956 3.446003 3.847167 3.295340 9 C 2.833599 2.393706 1.504377 2.438576 3.264308 10 H 3.847174 3.446002 2.254956 3.274377 4.132781 11 H 3.501800 3.696622 1.118125 2.191892 4.201741 12 H 2.191889 1.118125 3.696622 3.501801 2.506219 13 C 2.930696 2.507959 1.535080 2.495204 3.960565 14 H 3.950423 3.266425 2.175141 3.469648 4.918902 15 H 3.329761 3.271008 2.179677 2.741132 4.422360 16 C 2.495208 1.535081 2.507961 2.930718 3.476015 17 H 3.469647 2.175134 3.266396 3.950425 4.330750 18 H 2.741169 2.179683 3.271039 3.329829 3.756067 19 C 1.511029 2.543841 3.516583 2.413465 2.153266 20 C 2.413465 3.516600 2.543843 1.511028 3.168167 21 O 2.399567 3.518403 3.518391 2.399567 3.126708 22 O 2.509298 3.208566 4.656921 3.624969 2.887687 23 O 3.624969 4.656946 3.208577 2.509297 4.333026 6 7 8 9 10 6 H 0.000000 7 C 3.264288 0.000000 8 H 4.132749 1.093056 0.000000 9 C 2.734904 1.344299 2.175862 0.000000 10 H 3.295325 2.175861 2.633049 1.093056 0.000000 11 H 2.506227 3.358467 4.337025 2.192624 2.476653 12 H 4.201728 2.192626 2.476655 3.358467 4.337025 13 C 3.476011 2.838338 3.847666 2.450659 3.284564 14 H 4.330752 3.252194 4.113087 2.735179 3.294572 15 H 3.756040 3.855565 4.896113 3.429941 4.230631 16 C 3.960575 2.450648 3.284556 2.838329 3.847650 17 H 4.918883 2.735128 3.294526 3.252140 4.113016 18 H 4.422422 3.429937 4.230620 3.855573 4.896113 19 C 3.168183 3.812077 4.628099 4.195835 5.238184 20 C 2.153269 4.195843 5.238186 3.812074 4.628095 21 O 3.126722 4.608334 5.569466 4.608327 5.569461 22 O 4.333048 4.615075 5.278321 5.218949 6.284295 23 O 2.887680 5.218960 6.284299 4.615075 5.278316 11 12 13 14 15 11 H 0.000000 12 H 4.814181 0.000000 13 C 2.197986 3.489143 0.000000 14 H 2.511198 4.170363 1.119184 0.000000 15 H 2.533332 4.186003 1.120647 1.807505 0.000000 16 C 3.489143 2.197988 1.525280 2.182853 2.185006 17 H 4.170329 2.511209 2.182852 2.302706 2.928971 18 H 4.186035 2.533323 2.185007 2.928944 2.306728 19 C 4.380534 2.860712 3.485964 4.583923 3.443978 20 C 2.860708 4.380551 2.943679 3.968422 2.566702 21 O 4.086175 4.086192 3.504248 4.597704 3.066757 22 O 5.561385 3.108379 4.419125 5.464270 4.338701 23 O 3.108382 5.561409 3.576449 4.436910 2.938492 16 17 18 19 20 16 C 0.000000 17 H 1.119185 0.000000 18 H 1.120645 1.807507 0.000000 19 C 2.943677 3.968437 2.566739 0.000000 20 C 3.486013 4.583967 3.444089 2.286058 0.000000 21 O 3.504280 4.597749 3.066849 1.398507 1.398507 22 O 3.576423 4.436912 2.938480 1.219947 3.403991 23 O 4.419193 5.464336 4.338833 3.403991 1.219947 21 22 23 21 O 0.000000 22 O 2.218980 0.000000 23 O 2.218980 4.417597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405689 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995004 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411429 1.143038 -0.196825 20 6 0 1.411460 -1.143020 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961633 0.9030644 0.6743221 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3629291164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\TransExo\OptFreq_Exo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909171027 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.88 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59337 -1.48290 -1.45379 -1.37365 -1.21545 Alpha occ. eigenvalues -- -1.21097 -1.17969 -0.97501 -0.90159 -0.87235 Alpha occ. eigenvalues -- -0.84117 -0.79485 -0.69155 -0.68125 -0.66652 Alpha occ. eigenvalues -- -0.66008 -0.63041 -0.59975 -0.58577 -0.56730 Alpha occ. eigenvalues -- -0.55268 -0.54983 -0.53139 -0.51676 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46003 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38784 Alpha virt. eigenvalues -- 0.00600 0.01994 0.03489 0.05508 0.07886 Alpha virt. eigenvalues -- 0.08988 0.09104 0.10258 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12751 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14961 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16075 0.16577 0.16663 0.17931 0.18792 Alpha virt. eigenvalues -- 0.19313 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066970 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066970 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136851 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857653 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857652 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.163564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854427 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163565 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854427 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877500 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877500 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901350 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902766 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164487 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901351 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902764 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694814 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694814 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249312 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254963 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254963 Mulliken charges: 1 1 C -0.136850 2 C -0.066970 3 C -0.066970 4 C -0.136851 5 H 0.142347 6 H 0.142348 7 C -0.163564 8 H 0.145573 9 C -0.163565 10 H 0.145573 11 H 0.122500 12 H 0.122500 13 C -0.164487 14 H 0.098650 15 H 0.097234 16 C -0.164487 17 H 0.098649 18 H 0.097236 19 C 0.305186 20 C 0.305186 21 O -0.249312 22 O -0.254963 23 O -0.254963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005497 2 C 0.055530 3 C 0.055530 4 C 0.005496 7 C -0.017991 9 C -0.017992 13 C 0.031397 16 C 0.031398 19 C 0.305186 20 C 0.305186 21 O -0.249312 22 O -0.254963 23 O -0.254963 APT charges: 1 1 C -0.163095 2 C 0.035738 3 C 0.035740 4 C -0.163097 5 H 0.091394 6 H 0.091395 7 C -0.149194 8 H 0.129817 9 C -0.149195 10 H 0.129817 11 H 0.064848 12 H 0.064848 13 C -0.061441 14 H 0.046333 15 H 0.041473 16 C -0.061441 17 H 0.046332 18 H 0.041475 19 C 1.132227 20 C 1.132229 21 O -0.907864 22 O -0.714160 23 O -0.714161 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071701 2 C 0.100586 3 C 0.100588 4 C -0.071702 7 C -0.019377 9 C -0.019378 13 C 0.026364 16 C 0.026366 19 C 1.132227 20 C 1.132229 21 O -0.907864 22 O -0.714160 23 O -0.714161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9906 Y= -0.0001 Z= -1.6551 Tot= 5.2579 N-N= 4.753629291164D+02 E-N=-8.523373631242D+02 KE=-4.740195700978D+01 Exact polarizability: 81.397 0.000 110.539 10.203 0.000 56.696 Approx polarizability: 55.286 -0.001 94.391 8.915 0.000 39.339 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 --- -0.1368 -0.0699 -0.0027 2.9163 3.5581 4.5381 Low frequencies --- 70.9037 148.9237 168.7960 Diagonal vibrational polarizability: 9.6839424 15.3355699 8.7506125 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 -- 70.9035 148.9236 168.7959 Red. masses -- 5.1745 10.9127 6.0893 Frc consts -- 0.0153 0.1426 0.1022 IR Inten -- 0.1460 4.1415 1.9071 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 2 6 -0.03 0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 3 6 0.03 0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 4 6 -0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 5 1 0.12 -0.06 -0.03 0.00 -0.02 0.11 0.03 0.03 -0.13 6 1 -0.12 -0.06 0.03 0.00 0.02 0.11 0.03 -0.03 -0.13 7 6 -0.01 -0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 8 1 -0.01 -0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 9 6 0.01 -0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 10 1 0.01 -0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 11 1 0.06 0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 12 1 -0.06 0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 13 6 0.07 0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 14 1 0.14 0.17 0.17 -0.23 0.00 -0.02 0.32 0.00 0.04 15 1 0.13 0.32 0.05 -0.22 0.01 0.14 0.30 0.00 -0.20 16 6 -0.07 0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 17 1 -0.14 0.17 -0.17 -0.23 0.00 -0.02 0.32 0.00 0.04 18 1 -0.13 0.32 -0.05 -0.22 -0.01 0.14 0.30 0.00 -0.20 19 6 -0.03 -0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 20 6 0.03 -0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 21 8 0.00 -0.06 0.00 -0.13 0.00 0.39 -0.22 0.00 0.35 22 8 -0.08 -0.06 0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 23 8 0.08 -0.06 -0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 4 5 6 A A A Frequencies -- 195.6856 266.9891 343.3431 Red. masses -- 3.1403 2.4127 5.6437 Frc consts -- 0.0708 0.1013 0.3920 IR Inten -- 1.4184 0.6810 11.1048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.06 0.00 -0.07 0.00 0.01 -0.01 0.03 2 6 -0.07 0.00 0.01 0.05 0.02 0.03 0.07 0.00 0.11 3 6 0.07 0.00 -0.01 -0.05 0.02 -0.03 0.07 0.00 0.11 4 6 0.00 0.09 -0.06 0.00 -0.07 0.00 0.01 0.01 0.03 5 1 0.02 0.16 0.08 -0.03 -0.09 -0.01 -0.06 0.01 0.04 6 1 -0.02 0.16 -0.08 0.03 -0.09 0.01 -0.06 -0.01 0.04 7 6 -0.02 -0.08 -0.03 0.02 0.12 -0.01 0.20 0.00 -0.12 8 1 -0.05 -0.13 -0.06 0.06 0.17 -0.01 0.33 0.00 -0.39 9 6 0.02 -0.08 0.03 -0.02 0.12 0.01 0.20 0.00 -0.12 10 1 0.05 -0.13 0.06 -0.06 0.17 0.01 0.33 0.00 -0.39 11 1 0.16 0.00 -0.01 -0.17 0.02 -0.05 0.09 0.00 0.15 12 1 -0.16 0.00 0.01 0.17 0.02 0.05 0.09 0.00 0.15 13 6 0.16 0.01 -0.01 0.13 -0.02 -0.02 0.03 0.00 0.11 14 1 0.34 -0.19 0.11 0.35 -0.21 0.16 0.02 0.00 0.08 15 1 0.32 0.20 -0.16 0.32 0.13 -0.24 0.02 0.00 0.13 16 6 -0.16 0.01 0.01 -0.13 -0.02 0.02 0.03 0.00 0.11 17 1 -0.34 -0.19 -0.11 -0.35 -0.21 -0.16 0.02 0.00 0.08 18 1 -0.32 0.20 0.16 -0.32 0.13 0.24 0.02 0.00 0.13 19 6 0.03 0.02 0.04 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 20 6 -0.03 0.02 -0.04 0.02 -0.04 0.02 -0.01 0.01 -0.01 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.02 0.00 0.03 22 8 0.17 -0.02 -0.05 -0.11 0.00 -0.03 -0.26 0.13 -0.10 23 8 -0.17 -0.02 0.05 0.11 0.00 0.03 -0.26 -0.13 -0.10 7 8 9 A A A Frequencies -- 386.6736 404.8276 451.0548 Red. masses -- 3.5936 2.8592 4.6342 Frc consts -- 0.3166 0.2761 0.5555 IR Inten -- 0.1002 5.9751 9.2323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.06 0.08 -0.02 -0.04 0.02 -0.01 0.16 2 6 -0.08 0.05 0.07 0.08 0.00 -0.06 -0.12 0.00 -0.07 3 6 0.08 0.05 -0.07 0.08 0.00 -0.06 -0.12 0.00 -0.07 4 6 0.07 -0.02 -0.06 0.08 0.02 -0.04 0.02 0.01 0.16 5 1 -0.09 0.04 0.08 0.11 0.00 -0.04 0.20 -0.03 0.14 6 1 0.09 0.04 -0.08 0.11 0.00 -0.04 0.20 0.03 0.14 7 6 -0.12 -0.01 0.19 -0.02 0.00 0.14 -0.13 0.00 -0.04 8 1 -0.29 -0.04 0.47 -0.16 0.00 0.42 -0.16 0.00 0.00 9 6 0.12 -0.01 -0.19 -0.02 0.00 0.14 -0.13 0.00 -0.04 10 1 0.29 -0.04 -0.47 -0.16 0.00 0.42 -0.16 0.00 0.00 11 1 0.07 0.04 0.05 0.13 0.00 -0.10 -0.16 0.00 -0.11 12 1 -0.07 0.04 -0.05 0.13 0.00 -0.10 -0.16 0.00 -0.11 13 6 0.00 0.14 -0.06 -0.11 0.00 -0.04 0.10 0.00 -0.09 14 1 -0.04 0.12 -0.14 -0.25 0.01 -0.22 0.26 -0.02 0.13 15 1 -0.02 0.13 -0.02 -0.22 -0.02 0.14 0.23 0.02 -0.30 16 6 0.00 0.14 0.06 -0.11 0.00 -0.04 0.10 0.00 -0.09 17 1 0.04 0.12 0.14 -0.25 -0.01 -0.22 0.26 0.02 0.13 18 1 0.02 0.13 0.02 -0.22 0.02 0.14 0.23 -0.02 -0.30 19 6 -0.05 -0.07 0.04 0.07 -0.01 0.00 0.04 -0.01 0.17 20 6 0.05 -0.07 -0.04 0.07 0.01 0.00 0.04 0.01 0.17 21 8 0.00 -0.05 0.00 0.09 0.00 0.05 0.19 0.00 -0.02 22 8 -0.05 -0.06 -0.05 -0.09 0.07 -0.03 -0.06 0.10 -0.08 23 8 0.05 -0.06 0.05 -0.09 -0.07 -0.03 -0.06 -0.10 -0.08 10 11 12 A A A Frequencies -- 504.3833 585.7084 629.4818 Red. masses -- 3.7680 4.3094 4.7649 Frc consts -- 0.5648 0.8710 1.1124 IR Inten -- 6.0135 7.6635 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.13 0.13 -0.06 0.06 0.00 -0.08 -0.01 2 6 -0.05 0.03 0.03 0.16 -0.09 -0.01 -0.02 0.00 -0.14 3 6 0.05 0.03 -0.03 -0.16 -0.09 0.01 0.02 0.00 0.14 4 6 -0.01 0.05 -0.13 -0.13 -0.06 -0.06 0.00 -0.08 0.01 5 1 0.14 0.23 0.19 0.29 -0.01 0.07 0.26 -0.14 -0.03 6 1 -0.14 0.23 -0.19 -0.29 -0.01 -0.07 -0.26 -0.14 0.03 7 6 0.05 0.01 -0.13 0.08 -0.10 0.12 -0.13 0.13 0.01 8 1 0.17 -0.02 -0.41 0.07 0.02 0.34 -0.28 0.06 0.23 9 6 -0.05 0.01 0.13 -0.08 -0.10 -0.12 0.13 0.13 -0.01 10 1 -0.17 -0.02 0.41 -0.07 0.02 -0.34 0.28 0.06 -0.23 11 1 0.09 0.03 -0.05 -0.15 -0.08 0.14 -0.13 0.00 0.08 12 1 -0.09 0.03 0.05 0.15 -0.08 -0.14 0.13 0.00 -0.08 13 6 -0.03 0.01 -0.02 -0.02 0.07 -0.03 0.00 -0.12 0.15 14 1 -0.14 0.05 -0.15 0.10 0.09 0.15 0.00 -0.06 0.18 15 1 -0.11 -0.05 0.09 0.08 0.09 -0.20 -0.01 -0.08 0.21 16 6 0.03 0.01 0.02 0.02 0.07 0.03 0.00 -0.12 -0.15 17 1 0.14 0.05 0.15 -0.10 0.09 -0.15 0.00 -0.06 -0.18 18 1 0.11 -0.05 -0.09 -0.08 0.09 0.20 0.01 -0.08 -0.21 19 6 -0.02 -0.09 0.19 0.11 0.02 0.14 -0.11 0.04 0.22 20 6 0.02 -0.09 -0.19 -0.11 0.02 -0.14 0.11 0.04 -0.22 21 8 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 22 8 -0.10 0.02 -0.11 0.01 0.13 -0.02 0.07 0.01 -0.04 23 8 0.10 0.02 0.11 -0.01 0.13 0.02 -0.07 0.01 0.04 13 14 15 A A A Frequencies -- 651.6636 652.7930 692.2332 Red. masses -- 4.8645 7.2648 12.0566 Frc consts -- 1.2171 1.8240 3.4039 IR Inten -- 5.6148 10.3148 1.7090 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.20 -0.07 0.04 -0.04 -0.08 0.10 0.06 0.05 2 6 -0.01 0.06 -0.09 -0.08 -0.22 0.05 -0.03 -0.09 0.00 3 6 0.01 0.06 0.09 -0.08 0.22 0.05 -0.03 0.09 0.00 4 6 -0.09 0.20 0.07 0.04 0.04 -0.08 0.10 -0.06 0.05 5 1 0.18 0.25 -0.04 -0.17 0.08 -0.03 -0.10 -0.12 -0.01 6 1 -0.18 0.25 0.04 -0.17 -0.08 -0.03 -0.10 0.12 -0.01 7 6 -0.07 0.00 0.05 -0.19 0.00 -0.08 -0.08 0.00 -0.03 8 1 -0.25 -0.07 0.29 -0.02 0.13 -0.19 -0.07 0.06 0.05 9 6 0.07 0.00 -0.05 -0.19 0.00 -0.08 -0.08 0.00 -0.03 10 1 0.25 -0.07 -0.29 -0.02 -0.13 -0.19 -0.07 -0.06 0.05 11 1 0.13 0.05 -0.04 -0.09 0.21 0.07 -0.09 0.09 0.01 12 1 -0.13 0.05 0.04 -0.09 -0.21 0.06 -0.09 -0.09 0.01 13 6 0.01 -0.10 0.12 -0.02 0.02 0.14 -0.01 0.01 0.04 14 1 0.06 -0.10 0.18 0.11 -0.10 0.23 0.07 -0.06 0.10 15 1 0.03 -0.06 0.12 0.08 0.01 -0.06 0.06 0.02 -0.07 16 6 -0.01 -0.10 -0.12 -0.02 -0.02 0.14 -0.01 -0.01 0.04 17 1 -0.06 -0.10 -0.18 0.11 0.10 0.23 0.07 0.06 0.10 18 1 -0.03 -0.06 -0.12 0.08 -0.01 -0.06 0.06 -0.02 -0.07 19 6 0.17 -0.10 -0.07 0.20 -0.09 -0.22 0.11 0.36 -0.13 20 6 -0.17 -0.10 0.07 0.20 0.09 -0.22 0.11 -0.36 -0.13 21 8 0.00 -0.16 0.00 0.18 0.00 0.21 -0.33 0.00 -0.08 22 8 -0.11 0.03 -0.02 -0.04 -0.04 0.05 0.10 0.39 0.09 23 8 0.11 0.03 0.02 -0.04 0.04 0.05 0.10 -0.39 0.09 16 17 18 A A A Frequencies -- 733.5948 805.1285 826.1582 Red. masses -- 5.1026 5.1743 1.3183 Frc consts -- 1.6179 1.9762 0.5301 IR Inten -- 7.1729 6.6397 26.3127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.13 0.03 -0.18 0.16 0.01 0.00 0.00 2 6 -0.06 0.25 0.02 -0.11 -0.04 0.01 0.02 -0.02 -0.01 3 6 -0.06 -0.25 0.02 0.11 -0.04 -0.01 0.02 0.02 -0.01 4 6 -0.06 -0.02 0.13 -0.03 -0.18 -0.16 0.01 0.00 0.00 5 1 -0.24 -0.17 0.05 -0.06 -0.18 0.15 0.01 0.01 0.00 6 1 -0.24 0.17 0.05 0.06 -0.18 -0.15 0.01 -0.01 0.00 7 6 0.08 0.01 0.05 -0.14 0.09 -0.07 0.05 0.00 -0.06 8 1 -0.04 -0.16 0.01 -0.20 -0.05 -0.14 -0.20 0.00 0.45 9 6 0.08 -0.01 0.05 0.14 0.09 0.07 0.05 0.00 -0.06 10 1 -0.04 0.16 0.01 0.20 -0.05 0.14 -0.20 0.00 0.45 11 1 -0.11 -0.24 -0.01 -0.08 -0.04 0.07 0.05 0.02 0.02 12 1 -0.11 0.24 -0.01 0.08 -0.04 -0.07 0.05 -0.02 0.02 13 6 -0.05 -0.02 -0.12 0.06 0.01 -0.02 -0.06 0.00 0.04 14 1 0.12 -0.02 0.11 -0.13 -0.01 -0.29 0.19 -0.23 0.22 15 1 0.11 0.16 -0.25 -0.09 0.03 0.27 0.16 0.20 -0.19 16 6 -0.05 0.02 -0.12 -0.06 0.01 0.02 -0.06 0.00 0.04 17 1 0.12 0.03 0.11 0.13 -0.01 0.29 0.19 0.23 0.22 18 1 0.11 -0.16 -0.25 0.09 0.03 -0.27 0.16 -0.20 -0.19 19 6 0.12 -0.02 -0.20 0.22 0.02 -0.08 -0.02 -0.01 0.01 20 6 0.12 0.02 -0.20 -0.22 0.02 0.08 -0.02 0.01 0.01 21 8 0.03 0.00 0.12 0.00 -0.06 0.00 -0.02 0.00 -0.01 22 8 -0.03 0.00 0.04 0.02 0.12 0.05 -0.01 -0.02 -0.01 23 8 -0.03 0.00 0.04 -0.02 0.12 -0.05 -0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 853.5137 960.9487 971.4691 Red. masses -- 1.5193 2.8274 1.6983 Frc consts -- 0.6521 1.5383 0.9443 IR Inten -- 20.8970 15.3932 0.4678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.07 0.04 -0.10 0.18 0.01 0.00 -0.07 2 6 0.00 -0.01 0.00 0.08 -0.10 -0.04 -0.01 0.02 0.00 3 6 0.00 0.01 0.00 0.08 0.10 -0.04 0.01 0.02 0.00 4 6 -0.02 0.00 0.07 0.04 0.10 0.18 -0.01 0.00 0.07 5 1 -0.07 -0.07 0.04 -0.02 -0.35 0.06 0.09 -0.14 -0.11 6 1 -0.07 0.07 0.04 -0.02 0.35 0.06 -0.09 -0.14 0.11 7 6 0.01 0.00 -0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 8 1 -0.22 0.02 0.40 0.18 0.15 -0.13 0.18 -0.09 -0.59 9 6 0.01 0.00 -0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 10 1 -0.22 -0.02 0.40 0.18 -0.15 -0.13 -0.18 -0.09 0.59 11 1 -0.07 0.01 0.03 0.30 0.09 -0.27 0.00 0.02 0.01 12 1 -0.07 -0.01 0.03 0.30 -0.09 -0.27 0.00 0.02 -0.01 13 6 0.08 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.03 14 1 -0.17 0.25 -0.18 0.04 -0.16 -0.10 0.04 -0.05 0.04 15 1 -0.15 -0.26 0.20 0.05 0.09 -0.06 0.03 -0.04 -0.16 16 6 0.08 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 0.03 17 1 -0.17 -0.25 -0.18 0.04 0.16 -0.10 -0.04 -0.05 -0.04 18 1 -0.15 0.26 0.20 0.05 -0.09 -0.06 -0.03 -0.04 0.16 19 6 0.01 -0.01 -0.04 -0.02 -0.02 -0.06 0.02 0.00 0.03 20 6 0.01 0.01 -0.04 -0.02 0.02 -0.06 -0.02 0.00 -0.03 21 8 -0.01 0.00 0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 22 8 -0.01 -0.02 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 23 8 -0.01 0.02 0.00 -0.03 0.06 0.00 -0.01 0.02 0.00 22 23 24 A A A Frequencies -- 993.7442 1020.8610 1028.9053 Red. masses -- 1.9639 5.0598 1.5984 Frc consts -- 1.1427 3.1068 0.9970 IR Inten -- 0.6989 0.0764 0.1557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.09 -0.02 -0.10 0.16 0.02 0.01 -0.05 2 6 0.01 -0.10 0.01 0.01 0.30 -0.01 -0.02 -0.02 0.00 3 6 -0.01 -0.10 -0.01 -0.01 0.30 0.01 0.02 -0.02 0.00 4 6 0.03 0.02 -0.09 0.02 -0.10 -0.16 -0.02 0.01 0.05 5 1 -0.17 0.31 0.20 -0.06 -0.23 0.10 0.05 -0.04 -0.07 6 1 0.17 0.31 -0.20 0.06 -0.23 -0.10 -0.05 -0.04 0.07 7 6 -0.02 0.02 0.08 0.12 -0.11 0.11 0.05 0.00 0.07 8 1 0.25 0.19 -0.20 0.16 -0.16 -0.08 0.25 0.18 -0.02 9 6 0.02 0.02 -0.08 -0.12 -0.11 -0.11 -0.05 0.00 -0.07 10 1 -0.25 0.19 0.20 -0.16 -0.16 0.08 -0.25 0.18 0.02 11 1 -0.02 -0.08 -0.02 0.02 0.28 0.17 0.00 -0.01 0.01 12 1 0.02 -0.08 0.02 -0.02 0.28 -0.17 0.00 -0.01 -0.01 13 6 -0.02 0.01 0.11 0.00 -0.08 0.12 0.12 0.00 0.01 14 1 0.04 0.17 0.29 0.04 -0.17 0.12 -0.13 -0.06 -0.36 15 1 0.02 0.12 0.12 -0.03 -0.19 0.08 -0.08 0.12 0.44 16 6 0.02 0.01 -0.11 0.00 -0.08 -0.12 -0.12 0.00 -0.01 17 1 -0.04 0.17 -0.29 -0.04 -0.17 -0.12 0.13 -0.06 0.36 18 1 -0.02 0.12 -0.12 0.03 -0.19 -0.08 0.08 0.12 -0.44 19 6 -0.01 0.00 -0.04 0.01 0.01 -0.04 0.00 0.00 0.02 20 6 0.01 0.00 0.04 -0.01 0.01 0.04 0.00 0.00 -0.02 21 8 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1036.9946 1083.2310 1087.0517 Red. masses -- 1.9586 1.8090 1.7805 Frc consts -- 1.2409 1.2507 1.2396 IR Inten -- 1.1414 5.0163 6.7979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.07 0.01 0.05 0.09 0.09 0.05 2 6 0.03 -0.06 0.07 0.02 0.00 -0.04 -0.01 -0.03 -0.01 3 6 0.03 0.06 0.07 -0.02 0.00 0.04 -0.01 0.03 -0.01 4 6 -0.02 -0.02 0.01 -0.07 0.01 -0.05 0.09 -0.09 0.05 5 1 -0.21 0.14 0.07 0.49 0.28 0.12 0.42 0.24 0.10 6 1 -0.21 -0.14 0.07 -0.49 0.27 -0.12 0.42 -0.24 0.10 7 6 0.00 0.01 0.00 -0.04 0.01 0.01 0.02 -0.02 0.03 8 1 0.10 0.17 0.08 -0.06 -0.09 -0.11 0.06 -0.01 -0.01 9 6 0.00 -0.01 0.00 0.04 0.01 -0.01 0.02 0.02 0.03 10 1 0.10 -0.17 0.08 0.06 -0.09 0.11 0.06 0.01 -0.01 11 1 0.07 0.05 0.51 -0.15 0.00 0.21 -0.46 0.04 0.07 12 1 0.07 -0.05 0.51 0.15 0.00 -0.21 -0.46 -0.04 0.07 13 6 -0.01 0.11 -0.14 0.03 -0.01 -0.06 -0.01 0.02 -0.01 14 1 -0.01 0.09 -0.13 -0.04 -0.06 -0.17 0.00 0.03 0.01 15 1 0.02 0.21 -0.08 -0.03 -0.10 -0.03 0.00 -0.03 -0.06 16 6 -0.01 -0.11 -0.14 -0.03 -0.01 0.06 -0.01 -0.02 -0.01 17 1 -0.01 -0.09 -0.13 0.04 -0.06 0.17 0.00 -0.03 0.01 18 1 0.02 -0.21 -0.08 0.03 -0.10 0.03 0.00 0.03 -0.06 19 6 0.00 0.00 0.01 -0.03 -0.01 -0.07 0.01 -0.03 -0.04 20 6 0.00 0.00 0.01 0.03 -0.01 0.07 0.01 0.03 -0.04 21 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.08 0.00 -0.03 22 8 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.03 -0.05 -0.01 23 8 0.00 0.00 0.00 0.02 -0.06 0.00 -0.03 0.05 -0.01 28 29 30 A A A Frequencies -- 1121.7671 1124.7860 1131.8961 Red. masses -- 1.3908 1.1542 1.1914 Frc consts -- 1.0311 0.8604 0.8993 IR Inten -- 4.0463 2.3248 0.1162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.03 -0.04 0.00 -0.01 0.02 -0.02 2 6 0.01 0.07 -0.01 -0.03 -0.01 0.00 0.05 0.02 0.01 3 6 0.01 -0.07 -0.01 -0.03 0.01 0.00 -0.05 0.02 -0.01 4 6 0.02 -0.01 0.00 0.03 0.04 0.00 0.01 0.02 0.02 5 1 0.36 -0.13 -0.06 0.08 0.01 0.01 -0.22 0.12 0.03 6 1 0.36 0.13 -0.06 0.08 -0.01 0.01 0.22 0.12 -0.03 7 6 -0.07 0.02 -0.03 0.02 0.01 0.02 -0.02 -0.03 0.00 8 1 -0.17 -0.13 -0.09 -0.08 -0.16 -0.04 -0.15 -0.25 -0.09 9 6 -0.07 -0.02 -0.03 0.02 -0.01 0.02 0.02 -0.03 0.00 10 1 -0.17 0.13 -0.09 -0.08 0.16 -0.04 0.15 -0.25 0.09 11 1 0.28 -0.07 0.34 0.27 0.01 0.07 -0.52 0.03 -0.13 12 1 0.28 0.07 0.34 0.27 -0.01 0.07 0.52 0.03 0.13 13 6 0.02 0.04 0.04 -0.03 0.03 -0.01 0.05 0.00 0.01 14 1 0.01 -0.06 -0.03 0.00 0.36 0.26 -0.05 0.15 -0.03 15 1 0.01 0.19 0.19 -0.03 -0.31 -0.27 -0.04 -0.10 0.08 16 6 0.02 -0.04 0.04 -0.03 -0.03 -0.01 -0.05 0.00 -0.01 17 1 0.01 0.06 -0.03 0.00 -0.36 0.26 0.05 0.15 0.03 18 1 0.01 -0.19 0.19 -0.03 0.31 -0.27 0.04 -0.10 -0.08 19 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 20 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 21 8 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1148.8625 1154.7535 1167.1245 Red. masses -- 1.1681 1.1613 1.1183 Frc consts -- 0.9084 0.9124 0.8975 IR Inten -- 0.5568 2.3739 1.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.03 0.02 0.00 0.00 0.02 -0.02 2 6 0.01 0.03 0.02 0.01 -0.01 -0.05 0.01 0.05 0.00 3 6 0.01 -0.03 0.02 -0.01 -0.01 0.05 0.01 -0.05 0.00 4 6 0.00 -0.01 0.02 0.03 0.02 0.00 0.00 -0.02 -0.02 5 1 0.01 0.55 0.23 -0.29 0.10 0.03 0.15 -0.17 -0.09 6 1 0.01 -0.55 0.23 0.29 0.10 -0.03 0.15 0.17 -0.09 7 6 -0.04 0.01 -0.03 0.00 0.01 0.00 -0.03 0.01 -0.02 8 1 0.02 0.12 0.03 0.07 0.11 0.03 0.30 0.52 0.15 9 6 -0.04 -0.01 -0.03 0.00 0.01 0.00 -0.03 -0.01 -0.02 10 1 0.02 -0.12 0.03 -0.07 0.11 -0.03 0.30 -0.52 0.15 11 1 0.31 -0.04 -0.17 -0.01 -0.01 0.56 0.00 -0.05 0.03 12 1 0.31 0.04 -0.17 0.01 -0.01 -0.56 0.00 0.05 0.03 13 6 0.01 -0.04 -0.01 0.02 -0.02 -0.03 -0.01 -0.01 0.01 14 1 0.01 -0.02 0.00 -0.01 -0.01 -0.05 0.02 0.14 0.16 15 1 0.00 0.01 0.04 -0.03 -0.23 -0.10 -0.01 -0.08 -0.05 16 6 0.01 0.04 -0.01 -0.02 -0.02 0.03 -0.01 0.01 0.01 17 1 0.01 0.02 0.00 0.01 -0.01 0.05 0.02 -0.14 0.16 18 1 0.00 -0.01 0.04 0.03 -0.23 0.10 -0.01 0.08 -0.05 19 6 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 6 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 21 8 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1171.5940 1218.8534 1241.5317 Red. masses -- 1.1814 1.1810 2.2742 Frc consts -- 0.9554 1.0337 2.0654 IR Inten -- 0.1824 1.2689 0.3995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 -0.03 -0.01 0.15 0.13 0.01 2 6 -0.01 0.00 0.01 0.00 0.01 0.04 0.06 0.04 -0.01 3 6 0.01 0.00 -0.01 0.00 -0.01 0.04 0.06 -0.04 -0.01 4 6 0.00 0.00 -0.01 0.04 0.03 -0.01 0.15 -0.13 0.01 5 1 0.13 -0.11 -0.04 -0.02 -0.02 -0.01 -0.61 -0.12 -0.06 6 1 -0.13 -0.11 0.04 -0.02 0.02 -0.01 -0.61 0.12 -0.06 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.01 -0.02 8 1 0.04 0.06 0.02 -0.04 -0.03 0.01 -0.10 -0.06 -0.09 9 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.07 -0.01 -0.02 10 1 -0.04 0.06 -0.02 -0.04 0.03 0.01 -0.10 0.06 -0.09 11 1 0.19 -0.01 -0.12 -0.09 0.01 -0.33 0.03 -0.04 0.07 12 1 -0.19 -0.01 0.12 -0.09 -0.01 -0.33 0.03 0.04 0.07 13 6 0.09 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.04 0.01 14 1 -0.03 0.46 0.13 0.02 0.35 0.21 0.04 0.04 0.13 15 1 -0.05 -0.41 -0.09 0.00 0.38 0.25 -0.02 -0.10 -0.02 16 6 -0.09 0.00 0.00 0.00 -0.06 -0.02 -0.01 0.04 0.01 17 1 0.03 0.46 -0.13 0.02 -0.35 0.21 0.04 -0.04 0.13 18 1 0.05 -0.41 0.09 0.00 -0.38 0.25 -0.02 0.10 -0.02 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 20 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 37 38 39 A A A Frequencies -- 1256.2491 1285.2561 1302.3283 Red. masses -- 1.9832 1.5844 2.7842 Frc consts -- 1.8440 1.5421 2.7823 IR Inten -- 131.4488 64.5273 177.9283 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.01 0.00 -0.10 -0.07 -0.02 -0.09 -0.11 2 6 0.08 -0.01 0.01 0.04 0.02 0.01 -0.09 0.04 -0.01 3 6 -0.08 -0.01 -0.01 -0.04 0.02 -0.01 0.09 0.04 0.01 4 6 -0.09 0.02 -0.01 0.00 -0.10 0.07 0.02 -0.09 0.11 5 1 -0.43 -0.16 -0.04 -0.01 0.49 0.16 -0.09 0.41 0.11 6 1 0.43 -0.16 0.04 0.01 0.49 -0.16 0.09 0.41 -0.11 7 6 -0.02 0.04 0.01 0.03 0.03 0.02 -0.01 -0.04 -0.01 8 1 -0.17 -0.22 -0.10 -0.14 -0.22 -0.07 0.20 0.30 0.12 9 6 0.02 0.04 -0.01 -0.03 0.03 -0.02 0.01 -0.04 0.01 10 1 0.17 -0.22 0.10 0.14 -0.22 0.07 -0.20 0.30 -0.12 11 1 0.38 -0.02 0.05 0.36 0.01 -0.05 -0.10 0.04 -0.16 12 1 -0.38 -0.02 -0.05 -0.36 0.01 0.05 0.10 0.04 0.16 13 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.01 0.02 0.01 14 1 -0.03 -0.01 -0.06 -0.01 -0.01 -0.04 0.03 -0.07 0.01 15 1 -0.01 0.02 0.07 -0.01 -0.02 0.03 0.00 -0.17 -0.15 16 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.02 -0.01 17 1 0.03 -0.01 0.06 0.01 -0.01 0.04 -0.03 -0.07 -0.01 18 1 0.01 0.02 -0.07 0.01 -0.02 -0.03 0.00 -0.17 0.15 19 6 0.04 -0.07 0.05 -0.03 0.04 -0.01 0.11 -0.10 0.06 20 6 -0.04 -0.07 -0.05 0.03 0.04 0.01 -0.11 -0.10 -0.06 21 8 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 22 8 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 23 8 0.01 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1304.5663 1316.0622 1339.7967 Red. masses -- 6.6273 2.2231 2.6922 Frc consts -- 6.6454 2.2686 2.8473 IR Inten -- 5.8045 10.7344 2.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 -0.08 0.02 0.00 -0.07 -0.07 0.21 0.01 2 6 -0.10 0.01 0.30 -0.07 -0.01 0.19 0.00 -0.08 0.10 3 6 -0.10 -0.01 0.30 0.07 -0.01 -0.19 0.00 0.08 0.10 4 6 0.17 0.17 -0.08 -0.02 0.00 0.07 -0.07 -0.21 0.01 5 1 0.17 -0.21 -0.08 0.22 -0.01 -0.05 0.31 -0.24 -0.16 6 1 0.17 0.21 -0.08 -0.22 -0.01 0.05 0.31 0.24 -0.16 7 6 -0.02 0.00 -0.04 0.04 0.03 -0.01 0.01 -0.01 -0.01 8 1 -0.13 -0.04 0.11 -0.11 -0.16 -0.02 -0.08 -0.12 0.00 9 6 -0.02 0.00 -0.04 -0.04 0.03 0.01 0.01 0.01 -0.01 10 1 -0.13 0.04 0.11 0.11 -0.16 0.02 -0.08 0.12 0.00 11 1 -0.12 -0.01 0.14 -0.10 -0.01 0.50 0.34 0.06 -0.32 12 1 -0.12 0.01 0.14 0.10 -0.01 -0.50 0.34 -0.06 -0.32 13 6 0.01 -0.25 -0.16 -0.01 -0.03 0.06 0.00 -0.05 -0.06 14 1 -0.02 -0.25 -0.18 0.02 0.17 0.20 -0.03 0.05 -0.03 15 1 -0.02 -0.07 0.03 0.02 0.11 0.09 0.03 0.03 -0.06 16 6 0.01 0.25 -0.16 0.01 -0.03 -0.06 0.00 0.05 -0.06 17 1 -0.02 0.25 -0.18 -0.02 0.17 -0.20 -0.03 -0.05 -0.03 18 1 -0.02 0.07 0.03 -0.02 0.11 -0.09 0.03 -0.03 -0.06 19 6 0.01 -0.01 0.02 0.02 -0.02 0.01 -0.03 0.01 -0.02 20 6 0.01 0.01 0.02 -0.02 -0.02 -0.01 -0.03 -0.01 -0.02 21 8 -0.07 0.00 -0.04 0.00 0.03 0.00 0.06 0.00 0.03 22 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1354.7121 1362.5580 1390.3179 Red. masses -- 2.7647 3.3129 1.9340 Frc consts -- 2.9895 3.6238 2.2026 IR Inten -- 3.1079 63.9338 23.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.02 0.21 -0.01 -0.01 0.12 -0.02 -0.01 2 6 0.20 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.04 -0.04 3 6 0.20 0.03 -0.01 0.02 0.02 -0.10 0.07 0.04 0.04 4 6 -0.11 0.03 0.02 -0.21 -0.01 0.01 -0.12 -0.02 0.01 5 1 0.12 0.06 0.04 -0.19 0.00 0.01 -0.22 0.08 0.04 6 1 0.12 -0.06 0.04 0.19 0.00 -0.01 0.22 0.08 -0.04 7 6 -0.06 -0.01 -0.02 -0.10 -0.05 -0.05 0.00 -0.01 0.01 8 1 -0.14 -0.17 -0.11 0.14 0.29 0.07 0.06 0.09 0.03 9 6 -0.06 0.01 -0.02 0.10 -0.05 0.05 0.00 -0.01 -0.01 10 1 -0.14 0.17 -0.11 -0.14 0.29 -0.07 -0.06 0.09 -0.03 11 1 -0.31 0.03 0.23 -0.06 0.01 -0.03 -0.07 0.04 -0.01 12 1 -0.31 -0.03 0.23 0.06 0.01 0.03 0.07 0.04 0.01 13 6 -0.03 -0.13 -0.05 0.00 0.07 0.13 -0.02 -0.10 -0.07 14 1 0.10 0.22 0.36 -0.02 -0.29 -0.18 -0.15 0.43 0.06 15 1 -0.03 0.00 0.06 0.01 -0.29 -0.21 0.18 0.38 -0.06 16 6 -0.03 0.13 -0.05 0.00 0.07 -0.13 0.02 -0.10 0.07 17 1 0.10 -0.22 0.36 0.02 -0.29 0.18 0.15 0.43 -0.06 18 1 -0.03 0.00 0.06 -0.01 -0.29 0.21 -0.18 0.38 0.06 19 6 0.01 0.00 0.00 -0.09 0.06 -0.02 -0.03 0.02 -0.01 20 6 0.01 0.00 0.00 0.09 0.06 0.02 0.03 0.02 0.01 21 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 23 8 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1391.4764 1404.1703 1417.5014 Red. masses -- 2.2301 1.5580 1.2237 Frc consts -- 2.5440 1.8099 1.4487 IR Inten -- 5.3380 0.0559 14.4945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.07 0.00 0.00 0.02 -0.01 0.00 2 6 0.11 0.06 0.10 -0.08 -0.02 -0.03 0.00 0.00 -0.02 3 6 0.11 -0.06 0.10 0.08 -0.02 0.03 0.00 0.00 -0.02 4 6 -0.03 0.02 -0.02 -0.07 0.00 0.00 0.02 0.01 0.00 5 1 0.06 -0.03 -0.03 -0.11 0.00 0.01 -0.01 0.03 0.01 6 1 0.06 0.03 -0.03 0.11 0.00 -0.01 -0.01 -0.03 0.01 7 6 -0.07 0.01 -0.04 0.05 0.03 0.03 0.00 0.00 0.00 8 1 -0.11 -0.05 -0.04 -0.03 -0.09 -0.02 0.00 0.01 0.00 9 6 -0.07 -0.01 -0.04 -0.05 0.03 -0.03 0.00 0.00 0.00 10 1 -0.11 0.05 -0.04 0.03 -0.09 0.02 0.00 -0.01 0.00 11 1 -0.18 -0.04 -0.31 -0.08 -0.02 -0.06 -0.01 0.00 0.08 12 1 -0.18 0.04 -0.31 0.08 -0.02 0.06 -0.01 0.00 0.08 13 6 -0.01 0.12 0.03 -0.02 0.04 -0.07 0.00 -0.06 0.05 14 1 -0.11 -0.09 -0.25 0.33 -0.17 0.33 -0.32 0.29 -0.23 15 1 0.10 -0.19 -0.41 -0.27 -0.21 0.29 0.29 0.28 -0.28 16 6 -0.01 -0.12 0.03 0.02 0.04 0.07 0.00 0.06 0.05 17 1 -0.11 0.09 -0.25 -0.33 -0.17 -0.33 -0.32 -0.29 -0.23 18 1 0.10 0.19 -0.41 0.27 -0.21 -0.29 0.29 -0.28 -0.28 19 6 0.05 -0.03 0.03 -0.02 0.01 0.00 -0.03 0.02 -0.01 20 6 0.05 0.03 0.03 0.02 0.01 0.00 -0.03 -0.02 -0.01 21 8 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1418.7321 1419.3101 1811.3888 Red. masses -- 2.1986 6.6588 8.4107 Frc consts -- 2.6074 7.9031 16.2595 IR Inten -- 2.2525 134.6803 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.12 0.05 -0.04 -0.01 0.01 0.00 2 6 -0.11 -0.06 -0.06 -0.07 -0.06 -0.05 -0.01 -0.05 -0.01 3 6 0.11 -0.06 0.06 -0.07 0.06 -0.05 -0.01 0.05 -0.01 4 6 -0.02 0.02 -0.01 -0.12 -0.05 -0.04 -0.01 -0.01 0.00 5 1 -0.04 -0.05 -0.01 -0.14 -0.20 -0.11 0.00 -0.01 0.00 6 1 0.04 -0.05 0.01 -0.14 0.20 -0.11 0.00 0.01 0.00 7 6 0.13 0.07 0.07 0.05 -0.01 0.02 0.05 0.57 0.03 8 1 -0.12 -0.28 -0.06 0.07 0.01 0.04 -0.28 0.13 -0.14 9 6 -0.13 0.07 -0.07 0.05 0.01 0.02 0.05 -0.57 0.03 10 1 0.12 -0.28 0.06 0.07 -0.01 0.04 -0.28 -0.13 -0.14 11 1 -0.11 -0.05 -0.08 0.17 0.04 0.08 -0.19 0.01 -0.10 12 1 0.11 -0.05 0.08 0.17 -0.04 0.08 -0.19 -0.01 -0.10 13 6 -0.01 0.03 0.08 0.01 -0.08 0.02 0.00 -0.01 -0.01 14 1 -0.18 -0.05 -0.26 -0.14 0.20 -0.05 0.00 0.01 0.01 15 1 0.18 -0.12 -0.42 0.12 0.26 0.02 -0.01 0.01 0.02 16 6 0.01 0.03 -0.08 0.01 0.08 0.02 0.00 0.01 -0.01 17 1 0.18 -0.05 0.26 -0.14 -0.20 -0.05 0.00 -0.01 0.01 18 1 -0.18 -0.12 0.42 0.12 -0.26 0.02 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.32 -0.20 0.15 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.32 0.20 0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.25 0.00 -0.12 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2095.9080 2172.5623 3022.3733 Red. masses -- 13.1952 13.0431 1.0901 Frc consts -- 34.1516 36.2723 5.8668 IR Inten -- 552.8175 100.6845 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.04 0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 0.01 6 1 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.16 -0.25 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 -0.19 0.24 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.16 0.25 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.44 -0.19 -0.24 19 6 0.30 0.48 0.14 0.26 0.53 0.12 0.00 0.00 0.00 20 6 -0.30 0.48 -0.14 0.26 -0.53 0.12 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.17 -0.34 -0.08 -0.16 -0.32 -0.07 0.00 0.00 0.00 23 8 0.17 -0.34 0.08 -0.16 0.32 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.6542 3056.7268 3064.5990 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9906 5.9036 5.9356 IR Inten -- 9.4303 9.6377 55.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 5 1 0.00 0.01 -0.02 0.02 -0.25 0.66 0.02 -0.26 0.65 6 1 0.00 -0.01 -0.02 -0.02 -0.25 -0.66 0.02 0.26 0.65 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 13 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.32 0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.45 -0.20 0.25 0.00 0.00 0.00 0.01 -0.01 0.01 16 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.45 0.20 0.25 0.00 0.00 0.00 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.3218 3086.5062 3102.6611 Red. masses -- 1.0737 1.0745 1.0483 Frc consts -- 6.0220 6.0307 5.9457 IR Inten -- 34.6600 1.3120 5.7694 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 -0.05 0.00 0.00 0.05 0.00 0.00 0.01 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 0.01 6 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 11 1 0.02 0.70 0.01 0.02 0.70 0.01 0.00 0.08 0.00 12 1 -0.02 0.70 -0.01 0.02 -0.70 0.01 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 14 1 -0.02 -0.01 0.01 -0.05 -0.02 0.03 0.44 0.18 -0.28 15 1 0.02 -0.01 0.01 0.04 -0.02 0.02 -0.37 0.14 -0.17 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 17 1 0.02 -0.01 -0.01 -0.05 0.02 0.03 0.44 -0.18 -0.28 18 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.37 -0.14 -0.17 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3105.0734 3223.6949 3235.8897 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9723 6.5994 6.7330 IR Inten -- 3.4601 45.5886 37.4949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 8 1 0.00 0.00 0.00 -0.51 0.42 -0.25 0.51 -0.42 0.25 9 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 10 1 0.00 0.00 0.00 0.51 0.42 0.25 0.51 0.42 0.25 11 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 12 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.43 -0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.39 -0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.43 -0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.371821998.463482676.37860 X 0.99999 0.00000 -0.00424 Y 0.00000 1.00000 0.00000 Z 0.00424 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04334 0.03236 Rotational constants (GHZ): 1.29616 0.90306 0.67432 Zero-point vibrational energy 503069.3 (Joules/Mol) 120.23646 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.01 214.27 242.86 281.55 384.14 (Kelvin) 493.99 556.34 582.46 648.97 725.69 842.70 905.68 937.60 939.22 995.97 1055.48 1158.40 1188.66 1228.01 1382.59 1397.73 1429.77 1468.79 1480.36 1492.00 1558.53 1564.02 1613.97 1618.31 1628.54 1652.95 1661.43 1679.23 1685.66 1753.66 1786.29 1807.46 1849.19 1873.76 1876.98 1893.52 1927.67 1949.13 1960.41 2000.35 2002.02 2020.29 2039.47 2041.24 2042.07 2606.18 3015.54 3125.83 4348.52 4380.57 4397.94 4409.27 4439.08 4440.79 4464.03 4467.50 4638.17 4655.72 Zero-point correction= 0.191609 (Hartree/Particle) Thermal correction to Energy= 0.200587 Thermal correction to Enthalpy= 0.201531 Thermal correction to Gibbs Free Energy= 0.157024 Sum of electronic and zero-point Energies= 0.031700 Sum of electronic and thermal Energies= 0.040678 Sum of electronic and thermal Enthalpies= 0.041622 Sum of electronic and thermal Free Energies= -0.002885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.870 36.457 93.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.389 Vibrational 124.093 30.496 21.846 Vibration 1 0.598 1.968 4.128 Vibration 2 0.618 1.904 2.686 Vibration 3 0.625 1.881 2.449 Vibration 4 0.636 1.846 2.173 Vibration 5 0.672 1.734 1.616 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.013 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.359 0.793 Vibration 10 0.860 1.240 0.647 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.594252D-72 -72.226030 -166.306579 Total V=0 0.808725D+16 15.907801 36.629066 Vib (Bot) 0.651342D-86 -86.186191 -198.451039 Vib (Bot) 1 0.290843D+01 0.463658 1.067612 Vib (Bot) 2 0.136199D+01 0.134172 0.308943 Vib (Bot) 3 0.119437D+01 0.077139 0.177619 Vib (Bot) 4 0.102062D+01 0.008865 0.020412 Vib (Bot) 5 0.724961D+00 -0.139685 -0.321637 Vib (Bot) 6 0.539668D+00 -0.267873 -0.616801 Vib (Bot) 7 0.465399D+00 -0.332175 -0.764861 Vib (Bot) 8 0.438716D+00 -0.357817 -0.823903 Vib (Bot) 9 0.379866D+00 -0.420369 -0.967936 Vib (Bot) 10 0.324580D+00 -0.488678 -1.125224 Vib (Bot) 11 0.258678D+00 -0.587240 -1.352170 Vib (V=0) 0.886420D+02 1.947639 4.484606 Vib (V=0) 1 0.345109D+01 0.537956 1.238690 Vib (V=0) 2 0.195086D+01 0.290227 0.668272 Vib (V=0) 3 0.179481D+01 0.254017 0.584897 Vib (V=0) 4 0.163652D+01 0.213920 0.492570 Vib (V=0) 5 0.138066D+01 0.140088 0.322565 Vib (V=0) 6 0.123569D+01 0.091910 0.211631 Vib (V=0) 7 0.118308D+01 0.073013 0.168120 Vib (V=0) 8 0.116519D+01 0.066395 0.152880 Vib (V=0) 9 0.112793D+01 0.052283 0.120386 Vib (V=0) 10 0.109611D+01 0.039856 0.091771 Vib (V=0) 11 0.106295D+01 0.026513 0.061050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976891D+06 5.989846 13.792130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066755 0.000037133 0.000050042 2 6 -0.000018199 0.000014350 -0.000024289 3 6 -0.000017232 -0.000014401 -0.000025300 4 6 0.000065729 -0.000037179 0.000050762 5 1 -0.000006691 0.000025402 -0.000007562 6 1 -0.000006335 -0.000025289 -0.000007766 7 6 0.000031738 -0.000338519 0.000007951 8 1 -0.000045545 -0.000007844 -0.000027470 9 6 0.000029784 0.000338581 0.000010830 10 1 -0.000045087 0.000007791 -0.000028145 11 1 0.000014060 -0.000014642 0.000019538 12 1 0.000013915 0.000014707 0.000019618 13 6 0.000020652 -0.000069311 0.000009718 14 1 0.000005880 -0.000026702 -0.000012762 15 1 0.000010231 -0.000029481 -0.000005336 16 6 0.000019673 0.000069150 0.000009239 17 1 0.000006497 0.000026713 -0.000012224 18 1 0.000010824 0.000029615 -0.000005502 19 6 0.000012427 0.000066106 0.000051032 20 6 0.000012443 -0.000066372 0.000050995 21 8 -0.000051468 0.000000047 -0.000046743 22 8 -0.000065017 -0.000135582 -0.000038377 23 8 -0.000065033 0.000135729 -0.000038248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338581 RMS 0.000070278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263801 RMS 0.000034776 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 --- 0.00244 0.00529 0.00692 0.01100 0.01458 Eigenvalues --- 0.01500 0.02008 0.02526 0.02532 0.02891 Eigenvalues --- 0.03142 0.03669 0.03762 0.03903 0.04054 Eigenvalues --- 0.04177 0.04291 0.04446 0.04686 0.04782 Eigenvalues --- 0.05091 0.05428 0.06865 0.07224 0.07349 Eigenvalues --- 0.07955 0.08334 0.08608 0.09090 0.10253 Eigenvalues --- 0.10472 0.10825 0.11610 0.14187 0.16822 Eigenvalues --- 0.17289 0.19693 0.21976 0.27939 0.29768 Eigenvalues --- 0.29990 0.31488 0.31734 0.32135 0.32299 Eigenvalues --- 0.32396 0.33306 0.33687 0.35093 0.35812 Eigenvalues --- 0.36026 0.36487 0.37455 0.37511 0.39259 Eigenvalues --- 0.40588 0.42213 0.42605 0.52011 0.58060 Eigenvalues --- 0.70421 1.18709 1.19633 Angle between quadratic step and forces= 56.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024744 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90280 -0.00004 0.00000 0.00001 0.00001 2.90282 R2 2.92760 0.00000 0.00000 0.00016 0.00016 2.92776 R3 2.11831 0.00002 0.00000 0.00004 0.00004 2.11834 R4 2.85543 -0.00008 0.00000 -0.00016 -0.00016 2.85527 R5 2.84286 0.00005 0.00000 0.00000 0.00000 2.84286 R6 2.11295 0.00001 0.00000 0.00003 0.00003 2.11298 R7 2.90088 -0.00002 0.00000 0.00005 0.00005 2.90093 R8 2.90281 -0.00004 0.00000 0.00001 0.00001 2.90282 R9 2.84286 0.00005 0.00000 0.00000 0.00000 2.84286 R10 2.11295 0.00001 0.00000 0.00003 0.00003 2.11298 R11 2.90088 -0.00002 0.00000 0.00005 0.00005 2.90093 R12 2.11830 0.00002 0.00000 0.00004 0.00004 2.11834 R13 2.85543 -0.00008 0.00000 -0.00016 -0.00016 2.85527 R14 2.06558 0.00004 0.00000 0.00014 0.00014 2.06572 R15 2.54036 -0.00026 0.00000 -0.00043 -0.00043 2.53992 R16 2.06558 0.00004 0.00000 0.00014 0.00014 2.06572 R17 2.11495 0.00000 0.00000 -0.00002 -0.00002 2.11493 R18 2.11772 0.00002 0.00000 0.00004 0.00004 2.11776 R19 2.88236 0.00009 0.00000 0.00024 0.00024 2.88260 R20 2.11495 0.00000 0.00000 -0.00003 -0.00003 2.11493 R21 2.11771 0.00002 0.00000 0.00004 0.00004 2.11776 R22 2.64279 -0.00004 0.00000 -0.00007 -0.00007 2.64272 R23 2.30537 -0.00016 0.00000 -0.00012 -0.00012 2.30525 R24 2.64279 -0.00004 0.00000 -0.00007 -0.00007 2.64272 R25 2.30537 -0.00016 0.00000 -0.00012 -0.00012 2.30525 A1 1.91254 0.00000 0.00000 -0.00001 -0.00001 1.91254 A2 1.91473 -0.00001 0.00000 -0.00009 -0.00009 1.91463 A3 1.97561 0.00000 0.00000 -0.00009 -0.00009 1.97553 A4 1.94202 0.00000 0.00000 0.00017 0.00017 1.94219 A5 1.81710 0.00000 0.00000 -0.00003 -0.00003 1.81707 A6 1.90051 0.00001 0.00000 0.00005 0.00005 1.90056 A7 1.86132 -0.00002 0.00000 -0.00002 -0.00002 1.86130 A8 1.92597 0.00000 0.00000 0.00004 0.00004 1.92602 A9 1.89672 0.00000 0.00000 -0.00025 -0.00025 1.89647 A10 1.96570 0.00003 0.00000 0.00023 0.00023 1.96592 A11 1.87559 0.00001 0.00000 0.00016 0.00016 1.87575 A12 1.93552 -0.00002 0.00000 -0.00017 -0.00017 1.93535 A13 1.86132 -0.00002 0.00000 -0.00001 -0.00001 1.86130 A14 1.92597 0.00000 0.00000 0.00004 0.00004 1.92602 A15 1.89671 0.00000 0.00000 -0.00024 -0.00024 1.89647 A16 1.96570 0.00003 0.00000 0.00023 0.00023 1.96592 A17 1.87560 0.00001 0.00000 0.00014 0.00014 1.87575 A18 1.93552 -0.00002 0.00000 -0.00017 -0.00017 1.93535 A19 1.91253 0.00000 0.00000 0.00000 0.00000 1.91254 A20 1.94202 0.00000 0.00000 0.00017 0.00017 1.94219 A21 1.81710 0.00000 0.00000 -0.00003 -0.00003 1.81707 A22 1.91473 -0.00001 0.00000 -0.00009 -0.00009 1.91463 A23 1.97561 0.00000 0.00000 -0.00009 -0.00009 1.97553 A24 1.90051 0.00001 0.00000 0.00005 0.00005 1.90056 A25 2.08827 0.00002 0.00000 0.00022 0.00022 2.08849 A26 1.99358 0.00003 0.00000 0.00011 0.00011 1.99370 A27 2.20126 -0.00006 0.00000 -0.00033 -0.00033 2.20093 A28 1.99358 0.00003 0.00000 0.00011 0.00011 1.99370 A29 2.08827 0.00002 0.00000 0.00022 0.00022 2.08849 A30 2.20126 -0.00006 0.00000 -0.00033 -0.00033 2.20093 A31 1.90349 -0.00001 0.00000 -0.00013 -0.00013 1.90336 A32 1.90811 -0.00001 0.00000 -0.00015 -0.00015 1.90797 A33 1.92106 -0.00002 0.00000 -0.00002 -0.00002 1.92104 A34 1.87805 -0.00001 0.00000 -0.00005 -0.00005 1.87800 A35 1.92551 0.00001 0.00000 0.00019 0.00019 1.92569 A36 1.92694 0.00004 0.00000 0.00016 0.00016 1.92709 A37 1.92106 -0.00002 0.00000 -0.00002 -0.00002 1.92104 A38 1.90348 -0.00001 0.00000 -0.00012 -0.00012 1.90336 A39 1.90812 -0.00001 0.00000 -0.00015 -0.00015 1.90797 A40 1.92550 0.00001 0.00000 0.00019 0.00019 1.92569 A41 1.92694 0.00004 0.00000 0.00015 0.00015 1.92709 A42 1.87805 -0.00001 0.00000 -0.00006 -0.00006 1.87800 A43 1.93841 -0.00001 0.00000 0.00001 0.00001 1.93841 A44 2.32528 0.00000 0.00000 -0.00001 -0.00001 2.32526 A45 2.01936 0.00000 0.00000 0.00000 0.00000 2.01936 A46 1.93841 -0.00001 0.00000 0.00001 0.00001 1.93841 A47 2.32528 0.00000 0.00000 -0.00001 -0.00001 2.32526 A48 2.01936 0.00000 0.00000 0.00000 0.00000 2.01936 A49 1.91349 0.00002 0.00000 0.00003 0.00003 1.91352 D1 -0.97533 0.00003 0.00000 0.00011 0.00011 -0.97522 D2 -3.11558 0.00000 0.00000 -0.00018 -0.00018 -3.11576 D3 1.04181 0.00003 0.00000 0.00017 0.00017 1.04198 D4 1.16159 0.00002 0.00000 0.00026 0.00026 1.16185 D5 -0.97866 0.00000 0.00000 -0.00003 -0.00003 -0.97869 D6 -3.10445 0.00002 0.00000 0.00032 0.00032 -3.10413 D7 -2.99501 0.00003 0.00000 0.00020 0.00020 -2.99480 D8 1.14793 0.00000 0.00000 -0.00009 -0.00009 1.14784 D9 -0.97786 0.00003 0.00000 0.00026 0.00026 -0.97760 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 2.12057 -0.00001 0.00000 0.00001 0.00001 2.12058 D12 -2.11820 0.00000 0.00000 0.00013 0.00013 -2.11806 D13 -2.12060 0.00001 0.00000 0.00003 0.00003 -2.12058 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 2.04440 0.00001 0.00000 0.00014 0.00014 2.04454 D16 2.11817 0.00000 0.00000 -0.00010 -0.00010 2.11806 D17 -2.04444 -0.00001 0.00000 -0.00011 -0.00011 -2.04454 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 2.08892 0.00000 0.00000 0.00012 0.00012 2.08903 D20 -1.07207 -0.00001 0.00000 -0.00012 -0.00012 -1.07219 D21 0.01328 0.00001 0.00000 0.00019 0.00019 0.01346 D22 3.13548 0.00000 0.00000 -0.00005 -0.00005 3.13543 D23 -2.05973 0.00000 0.00000 -0.00002 -0.00002 -2.05976 D24 1.06247 -0.00001 0.00000 -0.00026 -0.00026 1.06221 D25 -2.12746 0.00000 0.00000 0.00008 0.00008 -2.12738 D26 1.02619 0.00000 0.00000 -0.00005 -0.00005 1.02614 D27 -0.01233 0.00000 0.00000 0.00026 0.00026 -0.01207 D28 3.14132 0.00000 0.00000 0.00013 0.00013 3.14145 D29 2.12444 0.00000 0.00000 0.00030 0.00030 2.12473 D30 -1.00510 0.00000 0.00000 0.00017 0.00017 -1.00494 D31 -1.04707 -0.00002 0.00000 -0.00019 -0.00019 -1.04726 D32 3.12144 -0.00001 0.00000 -0.00033 -0.00033 3.12111 D33 1.07233 0.00001 0.00000 -0.00011 -0.00011 1.07222 D34 0.96082 -0.00004 0.00000 -0.00025 -0.00025 0.96057 D35 -1.15385 -0.00003 0.00000 -0.00040 -0.00040 -1.15424 D36 3.08022 -0.00001 0.00000 -0.00017 -0.00017 3.08005 D37 3.11616 -0.00001 0.00000 0.00003 0.00003 3.11619 D38 1.00149 0.00000 0.00000 -0.00012 -0.00012 1.00138 D39 -1.04762 0.00002 0.00000 0.00011 0.00011 -1.04752 D40 0.97536 -0.00003 0.00000 -0.00014 -0.00014 0.97522 D41 -1.16156 -0.00002 0.00000 -0.00029 -0.00029 -1.16185 D42 2.99503 -0.00003 0.00000 -0.00023 -0.00023 2.99480 D43 3.11560 0.00000 0.00000 0.00016 0.00016 3.11576 D44 0.97868 0.00000 0.00000 0.00001 0.00001 0.97869 D45 -1.14791 0.00000 0.00000 0.00007 0.00007 -1.14784 D46 -1.04180 -0.00003 0.00000 -0.00018 -0.00018 -1.04198 D47 3.10446 -0.00002 0.00000 -0.00033 -0.00033 3.10413 D48 0.97787 -0.00003 0.00000 -0.00027 -0.00027 0.97760 D49 -1.02620 0.00000 0.00000 0.00006 0.00006 -1.02614 D50 2.12747 0.00000 0.00000 -0.00009 -0.00009 2.12738 D51 -3.14133 0.00000 0.00000 -0.00012 -0.00012 -3.14145 D52 0.01234 0.00000 0.00000 -0.00027 -0.00027 0.01207 D53 1.00509 0.00000 0.00000 -0.00015 -0.00015 1.00494 D54 -2.12443 0.00000 0.00000 -0.00030 -0.00030 -2.12473 D55 -3.12139 0.00001 0.00000 0.00028 0.00028 -3.12111 D56 -1.07228 -0.00001 0.00000 0.00006 0.00006 -1.07222 D57 1.04712 0.00002 0.00000 0.00015 0.00015 1.04726 D58 1.15390 0.00003 0.00000 0.00034 0.00034 1.15424 D59 -3.08017 0.00001 0.00000 0.00012 0.00012 -3.08005 D60 -0.96077 0.00004 0.00000 0.00020 0.00020 -0.96057 D61 -1.00144 0.00000 0.00000 0.00007 0.00007 -1.00138 D62 1.04767 -0.00002 0.00000 -0.00015 -0.00015 1.04752 D63 -3.11612 0.00001 0.00000 -0.00007 -0.00007 -3.11619 D64 -0.01325 -0.00001 0.00000 -0.00021 -0.00021 -0.01346 D65 -3.13546 0.00000 0.00000 0.00003 0.00003 -3.13543 D66 -2.08889 0.00000 0.00000 -0.00015 -0.00015 -2.08903 D67 1.07210 0.00001 0.00000 0.00009 0.00009 1.07219 D68 2.05976 0.00000 0.00000 -0.00001 -0.00001 2.05976 D69 -1.06244 0.00001 0.00000 0.00023 0.00023 -1.06221 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 3.12860 0.00000 0.00000 0.00016 0.00016 3.12877 D72 -3.12862 0.00000 0.00000 -0.00015 -0.00015 -3.12877 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D75 2.10140 -0.00002 0.00000 -0.00001 -0.00001 2.10139 D76 -2.10817 0.00000 0.00000 0.00014 0.00014 -2.10803 D77 -2.10148 0.00002 0.00000 0.00008 0.00008 -2.10139 D78 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D79 2.07357 0.00002 0.00000 0.00019 0.00019 2.07376 D80 2.10810 0.00000 0.00000 -0.00007 -0.00007 2.10803 D81 -2.07366 -0.00002 0.00000 -0.00010 -0.00010 -2.07376 D82 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D83 -0.02233 -0.00001 0.00000 -0.00033 -0.00033 -0.02266 D84 3.13494 0.00000 0.00000 -0.00014 -0.00014 3.13480 D85 0.02233 0.00001 0.00000 0.00034 0.00034 0.02266 D86 -3.13495 0.00000 0.00000 0.00015 0.00015 -3.13480 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-2.413313D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5492 -DE/DX = 0.0 ! ! R3 R(1,5) 1.121 -DE/DX = 0.0 ! ! R4 R(1,19) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.5044 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5351 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5361 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5044 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5351 -DE/DX = 0.0 ! ! R12 R(4,6) 1.121 -DE/DX = 0.0 ! ! R13 R(4,20) 1.511 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0931 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3443 -DE/DX = -0.0003 ! ! R16 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1192 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1206 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5253 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.1192 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1206 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3985 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2199 -DE/DX = -0.0002 ! ! R24 R(20,21) 1.3985 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2199 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 109.5805 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.7058 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.1943 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2693 -DE/DX = 0.0 ! ! A5 A(4,1,19) 104.1121 -DE/DX = 0.0 ! ! A6 A(5,1,19) 108.891 -DE/DX = 0.0 ! ! A7 A(1,2,7) 106.646 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.3501 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.6738 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.6262 -DE/DX = 0.0 ! ! A11 A(7,2,16) 107.4634 -DE/DX = 0.0 ! ! A12 A(12,2,16) 110.8974 -DE/DX = 0.0 ! ! A13 A(4,3,9) 106.6455 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.3502 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.6735 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.6261 -DE/DX = 0.0 ! ! A17 A(9,3,13) 107.4642 -DE/DX = 0.0 ! ! A18 A(11,3,13) 110.8973 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5802 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.2695 -DE/DX = 0.0 ! ! A21 A(1,4,20) 104.1121 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.7057 -DE/DX = 0.0 ! ! A23 A(3,4,20) 113.1943 -DE/DX = 0.0 ! ! A24 A(6,4,20) 108.8912 -DE/DX = 0.0 ! ! A25 A(2,7,8) 119.6493 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.2238 -DE/DX = 0.0 ! ! A27 A(8,7,9) 126.1228 -DE/DX = -0.0001 ! ! A28 A(3,9,7) 114.2239 -DE/DX = 0.0 ! ! A29 A(3,9,10) 119.6493 -DE/DX = 0.0 ! ! A30 A(7,9,10) 126.1227 -DE/DX = -0.0001 ! ! A31 A(3,13,14) 109.062 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.3267 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0689 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6044 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.3234 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.4053 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0687 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0614 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.3272 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.3233 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.4055 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6046 -DE/DX = 0.0 ! ! A43 A(1,19,21) 111.0624 -DE/DX = 0.0 ! ! A44 A(1,19,22) 133.2286 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.7008 -DE/DX = 0.0 ! ! A46 A(4,20,21) 111.0625 -DE/DX = 0.0 ! ! A47 A(4,20,23) 133.2286 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.7009 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.635 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -55.8826 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.5098 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 59.6915 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 66.5542 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -56.0731 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -177.8718 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -171.6012 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 65.7716 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -56.0271 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 121.4995 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) -121.3638 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.5016 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0012 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) 117.1356 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 121.3621 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -117.1375 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) -0.0008 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 119.6861 -DE/DX = 0.0 ! ! D20 D(2,1,19,22) -61.4249 -DE/DX = 0.0 ! ! D21 D(4,1,19,21) 0.7607 -DE/DX = 0.0 ! ! D22 D(4,1,19,22) 179.6497 -DE/DX = 0.0 ! ! D23 D(5,1,19,21) -118.0139 -DE/DX = 0.0 ! ! D24 D(5,1,19,22) 60.8751 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -121.8943 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 58.7963 -DE/DX = 0.0 ! ! D27 D(12,2,7,8) -0.7063 -DE/DX = 0.0 ! ! D28 D(12,2,7,9) 179.9844 -DE/DX = 0.0 ! ! D29 D(16,2,7,8) 121.7212 -DE/DX = 0.0 ! ! D30 D(16,2,7,9) -57.5881 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) -59.993 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 178.8456 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) 61.4399 -DE/DX = 0.0 ! ! D34 D(7,2,16,13) 55.0508 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) -66.1106 -DE/DX = 0.0 ! ! D36 D(7,2,16,18) 176.4837 -DE/DX = 0.0 ! ! D37 D(12,2,16,13) 178.5427 -DE/DX = 0.0 ! ! D38 D(12,2,16,17) 57.3813 -DE/DX = 0.0 ! ! D39 D(12,2,16,18) -60.0244 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 55.8839 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -66.5527 -DE/DX = 0.0 ! ! D42 D(9,3,4,20) 171.6024 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) 178.5109 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 56.0742 -DE/DX = 0.0 ! ! D45 D(11,3,4,20) -65.7706 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -59.6906 -DE/DX = 0.0 ! ! D47 D(13,3,4,6) 177.8727 -DE/DX = 0.0 ! ! D48 D(13,3,4,20) 56.0279 -DE/DX = 0.0 ! ! D49 D(4,3,9,7) -58.797 -DE/DX = 0.0 ! ! D50 D(4,3,9,10) 121.8949 -DE/DX = 0.0 ! ! D51 D(11,3,9,7) -179.9848 -DE/DX = 0.0 ! ! D52 D(11,3,9,10) 0.7071 -DE/DX = 0.0 ! ! D53 D(13,3,9,7) 57.5873 -DE/DX = 0.0 ! ! D54 D(13,3,9,10) -121.7209 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -178.8427 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -61.4372 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 59.9953 -DE/DX = 0.0 ! ! D58 D(9,3,13,14) 66.1139 -DE/DX = 0.0 ! ! D59 D(9,3,13,15) -176.4807 -DE/DX = 0.0 ! ! D60 D(9,3,13,16) -55.0482 -DE/DX = 0.0 ! ! D61 D(11,3,13,14) -57.3784 -DE/DX = 0.0 ! ! D62 D(11,3,13,15) 60.0271 -DE/DX = 0.0 ! ! D63 D(11,3,13,16) -178.5405 -DE/DX = 0.0 ! ! D64 D(1,4,20,21) -0.7594 -DE/DX = 0.0 ! ! D65 D(1,4,20,23) -179.6484 -DE/DX = 0.0 ! ! D66 D(3,4,20,21) -119.6844 -DE/DX = 0.0 ! ! D67 D(3,4,20,23) 61.4267 -DE/DX = 0.0 ! ! D68 D(6,4,20,21) 118.0156 -DE/DX = 0.0 ! ! D69 D(6,4,20,23) -60.8733 -DE/DX = 0.0 ! ! D70 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D71 D(2,7,9,10) 179.2558 -DE/DX = 0.0 ! ! D72 D(8,7,9,3) -179.2567 -DE/DX = 0.0 ! ! D73 D(8,7,9,10) -0.0011 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0017 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.4016 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.789 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.4059 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0026 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8068 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.785 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8118 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0023 -DE/DX = 0.0 ! ! D83 D(1,19,21,20) -1.2797 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 179.6187 -DE/DX = 0.0 ! ! D85 D(4,20,21,19) 1.2791 -DE/DX = 0.0 ! ! 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 17:37:10 2015.