Entering Link 1 = C:\G09W\l1.exe PID= 5520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %chk=D:\Computational Lab\Module 3\Exo2Opt.chk ------------------------------------------------------------------ # opt=(calcall,ts,modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=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=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------- Exo2Opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29527 -0.70508 -0.66512 C -2.29625 0.70222 -0.66641 C -1.38533 1.35936 0.14145 C -1.38318 -1.35945 0.14379 H -2.88514 -1.25302 -1.41408 H -2.88681 1.24796 -1.41644 H -1.21823 2.44396 0.0373 H -1.21458 -2.44401 0.04124 C -0.96167 -0.75956 1.43965 H -1.68018 -1.12799 2.22518 H 0.05179 -1.14381 1.73722 C -0.96279 0.76208 1.43832 H -1.68187 1.13074 2.22321 H 0.05015 1.14796 1.73527 O 1.88111 2.21945 0.09776 C 1.42331 1.13938 -0.23784 C 0.29923 0.69935 -1.1102 O 2.07323 0.00003 0.27926 C 0.29943 -0.69932 -1.11042 H -0.09047 1.35585 -1.89106 C 1.42328 -1.13935 -0.23778 H -0.09011 -1.35553 -1.89162 O 1.88077 -2.21945 0.09812 The following ModRedundant input section has been read: B 4 19 D B 3 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4073 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3836 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3836 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.489 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4889 calculate D2E/DX2 analytically ! ! R11 R(4,19) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1265 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5216 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1265 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1239 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.2202 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4894 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4099 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.3987 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0921 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.4099 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4893 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0921 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2201 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2897 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8218 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.0749 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2921 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.8218 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.0737 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.7944 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.3225 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 91.6875 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.7182 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 97.2011 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 99.0846 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.7792 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.3249 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 91.6601 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.726 calculate D2E/DX2 analytically ! ! A17 A(8,4,19) 97.1927 calculate D2E/DX2 analytically ! ! A18 A(9,4,19) 99.1349 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.1313 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.3625 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.6996 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1819 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0979 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0453 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 113.7091 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.1228 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.3743 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.0945 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.0262 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.1919 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 134.8953 calculate D2E/DX2 analytically ! ! A32 A(15,16,18) 116.1985 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 108.9039 calculate D2E/DX2 analytically ! ! A34 A(3,17,16) 98.9771 calculate D2E/DX2 analytically ! ! A35 A(3,17,19) 107.4696 calculate D2E/DX2 analytically ! ! A36 A(3,17,20) 87.3182 calculate D2E/DX2 analytically ! ! A37 A(16,17,19) 107.1833 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.6997 calculate D2E/DX2 analytically ! ! A39 A(19,17,20) 126.9481 calculate D2E/DX2 analytically ! ! A40 A(16,18,21) 107.82 calculate D2E/DX2 analytically ! ! A41 A(4,19,17) 107.4494 calculate D2E/DX2 analytically ! ! A42 A(4,19,21) 98.8846 calculate D2E/DX2 analytically ! ! A43 A(4,19,22) 87.4031 calculate D2E/DX2 analytically ! ! A44 A(17,19,21) 107.1857 calculate D2E/DX2 analytically ! ! A45 A(17,19,22) 126.9379 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 120.714 calculate D2E/DX2 analytically ! ! A47 A(18,21,19) 108.9022 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 116.2029 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 134.8926 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0135 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.779 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -169.798 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0055 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -168.4995 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 32.4778 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -69.115 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.1514 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -157.8713 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,19) 100.5358 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 168.5141 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -32.449 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 69.1012 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.1451 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 157.8918 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) -100.558 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 31.0686 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) -89.5385 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) 155.268 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -168.8763 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) 70.5166 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) -44.677 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) -66.2895 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) 173.1035 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) 57.9099 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -170.8097 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,19) -59.5084 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,20) 68.524 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 67.8596 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,19) 179.161 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,20) -52.8066 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -49.7312 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,19) 61.5702 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,20) -170.3975 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 89.5249 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -155.2948 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -31.0864 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -70.5121 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 44.6682 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 168.8766 calculate D2E/DX2 analytically ! ! D41 D(19,4,9,10) -173.1181 calculate D2E/DX2 analytically ! ! D42 D(19,4,9,11) -57.9377 calculate D2E/DX2 analytically ! ! D43 D(19,4,9,12) 66.2706 calculate D2E/DX2 analytically ! ! D44 D(1,4,19,17) 59.6641 calculate D2E/DX2 analytically ! ! D45 D(1,4,19,21) 170.9253 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,22) -68.3845 calculate D2E/DX2 analytically ! ! D47 D(8,4,19,17) -179.0262 calculate D2E/DX2 analytically ! ! D48 D(8,4,19,21) -67.765 calculate D2E/DX2 analytically ! ! D49 D(8,4,19,22) 52.9253 calculate D2E/DX2 analytically ! ! D50 D(9,4,19,17) -61.4179 calculate D2E/DX2 analytically ! ! D51 D(9,4,19,21) 49.8433 calculate D2E/DX2 analytically ! ! D52 D(9,4,19,22) 170.5335 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0061 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) 119.4985 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) -124.3811 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -119.4933 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0009 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.1195 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 124.3856 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.1219 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0015 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,3) -69.514 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,19) 178.9569 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,20) 22.7044 calculate D2E/DX2 analytically ! ! D65 D(18,16,17,3) 111.0848 calculate D2E/DX2 analytically ! ! D66 D(18,16,17,19) -0.4443 calculate D2E/DX2 analytically ! ! D67 D(18,16,17,20) -156.6968 calculate D2E/DX2 analytically ! ! D68 D(15,16,18,21) -178.8301 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,21) 0.6971 calculate D2E/DX2 analytically ! ! D70 D(3,17,19,4) -0.0893 calculate D2E/DX2 analytically ! ! D71 D(3,17,19,21) -105.5558 calculate D2E/DX2 analytically ! ! D72 D(3,17,19,22) 100.1005 calculate D2E/DX2 analytically ! ! D73 D(16,17,19,4) 105.4887 calculate D2E/DX2 analytically ! ! D74 D(16,17,19,21) 0.0221 calculate D2E/DX2 analytically ! ! D75 D(16,17,19,22) -154.3216 calculate D2E/DX2 analytically ! ! D76 D(20,17,19,4) -100.1873 calculate D2E/DX2 analytically ! ! D77 D(20,17,19,21) 154.3461 calculate D2E/DX2 analytically ! ! D78 D(20,17,19,22) 0.0025 calculate D2E/DX2 analytically ! ! D79 D(16,18,21,19) -0.6834 calculate D2E/DX2 analytically ! ! D80 D(16,18,21,23) 178.8491 calculate D2E/DX2 analytically ! ! D81 D(4,19,21,18) -111.0644 calculate D2E/DX2 analytically ! ! D82 D(4,19,21,23) 69.5277 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,18) 0.4069 calculate D2E/DX2 analytically ! ! D84 D(17,19,21,23) -179.001 calculate D2E/DX2 analytically ! ! D85 D(22,19,21,18) 156.6703 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,23) -22.7376 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295274 -0.705083 -0.665121 2 6 0 -2.296254 0.702216 -0.666411 3 6 0 -1.385332 1.359356 0.141450 4 6 0 -1.383180 -1.359453 0.143788 5 1 0 -2.885141 -1.253017 -1.414084 6 1 0 -2.886813 1.247956 -1.416437 7 1 0 -1.218233 2.443959 0.037303 8 1 0 -1.214581 -2.444005 0.041241 9 6 0 -0.961667 -0.759562 1.439651 10 1 0 -1.680183 -1.127989 2.225183 11 1 0 0.051790 -1.143806 1.737222 12 6 0 -0.962792 0.762077 1.438324 13 1 0 -1.681870 1.130743 2.223208 14 1 0 0.050149 1.147961 1.735269 15 8 0 1.881111 2.219447 0.097764 16 6 0 1.423309 1.139376 -0.237844 17 6 0 0.299234 0.699353 -1.110200 18 8 0 2.073234 0.000029 0.279258 19 6 0 0.299433 -0.699315 -1.110420 20 1 0 -0.090472 1.355849 -1.891061 21 6 0 1.423279 -1.139350 -0.237783 22 1 0 -0.090108 -1.355530 -1.891616 23 8 0 1.880771 -2.219452 0.098125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407301 0.000000 3 C 2.395926 1.383565 0.000000 4 C 1.383636 2.395956 2.718811 0.000000 5 H 1.099600 2.174567 3.390223 2.166606 0.000000 6 H 2.174571 1.099605 2.166534 3.390250 2.500975 7 H 3.401454 2.165874 1.102331 3.808476 4.307290 8 H 2.165801 3.401396 3.808510 1.102359 2.515392 9 C 2.492296 2.890227 2.520839 1.488893 3.476644 10 H 2.985137 3.477141 3.258183 2.115181 3.835599 11 H 3.387100 3.833870 3.298124 2.155151 4.309087 12 C 2.890078 2.492311 1.489014 2.520603 3.986510 13 H 3.476920 2.985131 2.115163 3.257957 4.512214 14 H 3.833622 3.387088 2.155354 3.297631 4.929407 15 O 5.155295 4.509582 3.378064 4.844197 6.087763 16 C 4.172824 3.769606 2.842661 3.777059 5.066540 17 C 2.983623 2.633156 2.199998 2.939674 3.747578 18 O 4.524698 4.525459 3.718660 3.716630 5.387301 19 C 2.632647 2.983123 2.940023 2.200002 3.246585 20 H 3.257533 2.606237 2.409932 3.631056 3.852774 21 C 3.768136 4.172531 3.778312 2.840820 4.467560 22 H 2.605787 3.256152 3.630643 2.411415 2.837385 23 O 4.507240 5.154434 4.845324 3.375657 5.092612 6 7 8 9 10 6 H 0.000000 7 H 2.515540 0.000000 8 H 4.307176 4.887967 0.000000 9 C 3.986672 3.506417 2.203829 0.000000 10 H 4.512479 4.214146 2.591966 1.126527 0.000000 11 H 4.929653 4.168302 2.484063 1.123961 1.799468 12 C 3.476722 2.203824 3.506308 1.521640 2.169365 13 H 3.835707 2.591849 4.214044 2.169311 2.258733 14 H 4.309176 2.484250 4.167912 2.179406 2.900691 15 O 5.096048 3.108053 5.597704 4.330883 5.330483 16 C 4.469679 2.958951 4.458360 3.479665 4.564987 17 C 3.247406 2.581302 3.673983 3.196880 4.287429 18 O 5.388392 4.106712 4.103618 3.336782 4.375749 19 C 3.746689 3.674337 2.581182 2.845499 3.902420 20 H 2.838386 2.484836 4.408662 4.040741 5.063604 21 C 5.066099 4.460198 2.956059 2.940407 3.962045 22 H 3.850389 4.407892 2.486997 3.494586 4.419066 23 O 6.086598 5.599547 3.104008 3.465606 4.289063 11 12 13 14 15 11 H 0.000000 12 C 2.179703 0.000000 13 H 2.900919 1.126513 0.000000 14 H 2.291768 1.123892 1.799520 0.000000 15 O 4.164817 3.465374 4.289245 2.679911 0.000000 16 C 3.315851 2.940302 3.962195 2.403917 1.220151 17 C 3.400923 2.844577 3.901600 2.891364 2.504436 18 O 2.742308 3.337904 4.377015 2.744191 2.235098 19 C 2.892743 3.197651 4.288094 3.401840 3.532787 20 H 4.408282 3.492608 4.417061 3.635005 2.930591 21 C 2.404505 3.481105 4.566372 3.318164 3.406423 22 H 3.637778 4.041576 5.064291 4.409244 4.541343 23 O 2.681199 4.332609 5.332185 4.167839 4.438898 16 17 18 19 20 16 C 0.000000 17 C 1.489352 0.000000 18 O 1.409931 2.359390 0.000000 19 C 2.324924 1.398668 2.359376 0.000000 20 H 2.252003 1.092063 3.351142 2.232740 0.000000 21 C 2.278725 2.324955 1.409949 1.489347 3.354220 22 H 3.354094 2.232654 3.351161 1.092075 2.711380 23 O 3.406445 3.532807 2.235161 2.504401 4.541523 21 22 23 21 C 0.000000 22 H 2.252163 0.000000 23 O 1.220144 2.930835 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 -2.295274 -0.705083 -0.665121 2 6 0 -2.296254 0.702216 -0.666411 3 6 0 -1.385332 1.359356 0.141450 4 6 0 -1.383180 -1.359453 0.143788 5 1 0 -2.885141 -1.253017 -1.414084 6 1 0 -2.886813 1.247956 -1.416437 7 1 0 -1.218233 2.443959 0.037303 8 1 0 -1.214581 -2.444005 0.041241 9 6 0 -0.961667 -0.759562 1.439651 10 1 0 -1.680183 -1.127989 2.225183 11 1 0 0.051790 -1.143806 1.737222 12 6 0 -0.962792 0.762077 1.438324 13 1 0 -1.681870 1.130743 2.223208 14 1 0 0.050149 1.147961 1.735269 15 8 0 1.881111 2.219447 0.097764 16 6 0 1.423309 1.139376 -0.237844 17 6 0 0.299234 0.699353 -1.110200 18 8 0 2.073234 0.000029 0.279258 19 6 0 0.299433 -0.699315 -1.110420 20 1 0 -0.090472 1.355849 -1.891061 21 6 0 1.423279 -1.139350 -0.237783 22 1 0 -0.090108 -1.355530 -1.891616 23 8 0 1.880771 -2.219452 0.098125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168431 0.8823714 0.6766723 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6319512307 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509877232954E-01 A.U. after 17 cycles Convg = 0.3586D-08 -V/T = 0.9997 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.84D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.82D-03 Max=4.66D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=9.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.33D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.95D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.50D-07 Max=1.85D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.99D-08 Max=4.11D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.46D-09 Max=8.74D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.55735 -1.45645 -1.44641 -1.37129 -1.23670 Alpha occ. eigenvalues -- -1.18830 -1.18284 -0.97239 -0.89409 -0.86647 Alpha occ. eigenvalues -- -0.83324 -0.81354 -0.68109 -0.66456 -0.65470 Alpha occ. eigenvalues -- -0.64494 -0.63322 -0.59214 -0.58305 -0.57122 Alpha occ. eigenvalues -- -0.55604 -0.55031 -0.54519 -0.53057 -0.52121 Alpha occ. eigenvalues -- -0.47891 -0.46852 -0.45637 -0.45534 -0.44448 Alpha occ. eigenvalues -- -0.43413 -0.42688 -0.36891 -0.34145 Alpha virt. eigenvalues -- -0.04189 -0.01919 0.03527 0.05096 0.06232 Alpha virt. eigenvalues -- 0.06519 0.09034 0.10374 0.11634 0.11952 Alpha virt. eigenvalues -- 0.12451 0.12895 0.13442 0.13835 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14904 0.15342 0.15658 0.15939 Alpha virt. eigenvalues -- 0.15945 0.16535 0.17813 0.18307 0.19263 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148652 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094706 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860949 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860953 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 0.861995 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861973 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896982 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893884 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149829 13 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897018 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.893903 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.260182 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.676882 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.198106 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264047 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.197893 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826024 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.676877 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826019 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260188 Mulliken atomic charges: 1 1 C -0.148486 2 C -0.148652 3 C -0.094596 4 C -0.094706 5 H 0.139051 6 H 0.139047 7 H 0.138005 8 H 0.138027 9 C -0.149855 10 H 0.103018 11 H 0.106116 12 C -0.149829 13 H 0.102982 14 H 0.106097 15 O -0.260182 16 C 0.323118 17 C -0.198106 18 O -0.264047 19 C -0.197893 20 H 0.173976 21 C 0.323123 22 H 0.173981 23 O -0.260188 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009435 2 C -0.009605 3 C 0.043410 4 C 0.043320 9 C 0.059278 12 C 0.059250 15 O -0.260182 16 C 0.323118 17 C -0.024130 18 O -0.264047 19 C -0.023913 21 C 0.323123 23 O -0.260188 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157298 2 C -0.157715 3 C -0.161557 4 C -0.161939 5 H 0.138751 6 H 0.138737 7 H 0.105163 8 H 0.105188 9 C -0.058256 10 H 0.057349 11 H 0.056695 12 C -0.058134 13 H 0.057313 14 H 0.056666 15 O -0.713254 16 C 1.150237 17 C -0.111582 18 O -0.812111 19 C -0.110896 20 H 0.099878 21 C 1.150059 22 H 0.099873 23 O -0.713175 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018548 2 C -0.018978 3 C -0.056393 4 C -0.056751 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.055788 10 H 0.000000 11 H 0.000000 12 C 0.055844 13 H 0.000000 14 H 0.000000 15 O -0.713254 16 C 1.150237 17 C -0.011703 18 O -0.812111 19 C -0.011023 20 H 0.000000 21 C 1.150059 22 H 0.000000 23 O -0.713175 Sum of APT charges= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0498 Y= -0.0005 Z= -1.8538 Tot= 5.3794 N-N= 4.706319512307D+02 E-N=-7.442685383051D+02 KE=-1.462527499124D+02 Exact polarizability: 108.428 0.006 123.360 10.309 -0.011 70.051 Approx polarizability: 83.276 0.007 118.851 11.770 -0.016 51.541 Calling FoFJK, ICntrl= 100127 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 0.000036498 0.000001979 -0.000005355 2 6 -0.000019689 -0.000005207 -0.000021854 3 6 -0.007211799 0.002829008 0.005498011 4 6 -0.007321227 -0.002896712 0.005351619 5 1 -0.000000450 -0.000007646 0.000000158 6 1 -0.000004963 0.000004124 0.000002835 7 1 -0.000018121 0.000007627 -0.000010400 8 1 -0.000007994 -0.000000089 0.000000052 9 6 0.000013671 -0.000061956 0.000024149 10 1 0.000002904 0.000000902 -0.000032842 11 1 0.000011185 0.000003582 0.000005521 12 6 -0.000032645 0.000064839 0.000004716 13 1 0.000006485 0.000005098 -0.000020025 14 1 0.000028690 0.000047163 0.000010508 15 8 0.000002045 0.000019347 -0.000003975 16 6 -0.000011238 0.000006912 0.000023237 17 6 0.007262711 -0.002825394 -0.005444389 18 8 0.000014137 -0.000022504 0.000007576 19 6 0.007225004 0.002851486 -0.005374256 20 1 0.000009141 -0.000006262 -0.000028004 21 6 0.000012745 0.000013200 -0.000008583 22 1 -0.000010745 -0.000005876 0.000017756 23 8 0.000013654 -0.000023623 0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.007321227 RMS 0.002285684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009292934 RMS 0.001049085 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04695 0.00195 0.00387 0.00818 0.00959 Eigenvalues --- 0.01141 0.01232 0.01273 0.01758 0.01802 Eigenvalues --- 0.02251 0.02500 0.02710 0.03262 0.03336 Eigenvalues --- 0.03380 0.03476 0.03497 0.03755 0.03818 Eigenvalues --- 0.03896 0.04476 0.05031 0.05066 0.06533 Eigenvalues --- 0.06639 0.07204 0.07758 0.08028 0.08474 Eigenvalues --- 0.09292 0.11074 0.11084 0.11520 0.12312 Eigenvalues --- 0.13289 0.14263 0.16767 0.17227 0.26041 Eigenvalues --- 0.30825 0.31395 0.31606 0.32189 0.33523 Eigenvalues --- 0.34367 0.35261 0.35308 0.35661 0.36339 Eigenvalues --- 0.37315 0.38073 0.38698 0.39638 0.40789 Eigenvalues --- 0.40995 0.43640 0.50255 0.55615 0.62010 Eigenvalues --- 0.68328 1.17643 1.186011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 D77 D75 D6 1 0.54662 0.54659 0.15578 -0.15547 -0.12770 D12 D64 D86 R20 D67 1 0.12768 -0.12705 0.12698 -0.12635 -0.12629 RFO step: Lambda0=2.189467454D-03 Lambda=-9.29429217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01345149 RMS(Int)= 0.00036316 Iteration 2 RMS(Cart)= 0.00032106 RMS(Int)= 0.00019231 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65941 0.00040 0.00000 -0.02119 -0.02105 2.63837 R2 2.61469 0.00016 0.00000 0.02093 0.02100 2.63569 R3 2.07794 0.00000 0.00000 -0.00018 -0.00018 2.07776 R4 2.61456 0.00022 0.00000 0.02106 0.02113 2.63568 R5 2.07795 0.00000 0.00000 -0.00019 -0.00019 2.07776 R6 2.08310 0.00001 0.00000 -0.00012 -0.00012 2.08298 R7 2.81383 0.00009 0.00000 0.00159 0.00161 2.81544 R8 4.15739 0.00929 0.00000 -0.06648 -0.06653 4.09086 R9 2.08316 0.00000 0.00000 -0.00017 -0.00017 2.08298 R10 2.81360 0.00017 0.00000 0.00182 0.00183 2.81543 R11 4.15740 0.00926 0.00000 -0.06637 -0.06642 4.09098 R12 2.12883 -0.00003 0.00000 -0.00069 -0.00069 2.12814 R13 2.12398 0.00001 0.00000 0.00007 0.00007 2.12405 R14 2.87548 0.00041 0.00000 0.00086 0.00089 2.87638 R15 2.12880 -0.00002 0.00000 -0.00067 -0.00067 2.12813 R16 2.12385 0.00004 0.00000 0.00020 0.00020 2.12405 R17 2.30575 0.00002 0.00000 0.00081 0.00081 2.30656 R18 2.81447 0.00002 0.00000 -0.00258 -0.00253 2.81194 R19 2.66438 0.00000 0.00000 -0.00051 -0.00065 2.66373 R20 2.64310 -0.00065 0.00000 0.02230 0.02231 2.66541 R21 2.06370 0.00001 0.00000 0.00102 0.00102 2.06472 R22 2.66442 -0.00002 0.00000 -0.00054 -0.00068 2.66374 R23 2.81446 0.00003 0.00000 -0.00258 -0.00252 2.81193 R24 2.06372 -0.00001 0.00000 0.00099 0.00099 2.06471 R25 2.30574 0.00003 0.00000 0.00082 0.00082 2.30656 A1 2.06454 0.00016 0.00000 -0.00355 -0.00368 2.06087 A2 2.09129 -0.00004 0.00000 0.01050 0.01056 2.10184 A3 2.11315 -0.00009 0.00000 -0.00569 -0.00564 2.10752 A4 2.06459 0.00017 0.00000 -0.00358 -0.00371 2.06087 A5 2.09128 -0.00005 0.00000 0.01049 0.01056 2.10184 A6 2.11314 -0.00009 0.00000 -0.00568 -0.00562 2.10751 A7 2.10826 0.00012 0.00000 -0.00540 -0.00562 2.10264 A8 2.10002 -0.00028 0.00000 -0.01177 -0.01231 2.08771 A9 1.60025 0.00014 0.00000 0.02057 0.02072 1.62096 A10 2.01966 0.00014 0.00000 0.00263 0.00238 2.02204 A11 1.69648 -0.00029 0.00000 0.00576 0.00570 1.70218 A12 1.72935 0.00020 0.00000 0.01426 0.01445 1.74380 A13 2.10800 0.00013 0.00000 -0.00512 -0.00534 2.10265 A14 2.10007 -0.00029 0.00000 -0.01182 -0.01234 2.08772 A15 1.59977 0.00016 0.00000 0.02099 0.02115 1.62092 A16 2.01980 0.00014 0.00000 0.00248 0.00223 2.02203 A17 1.69633 -0.00029 0.00000 0.00594 0.00587 1.70220 A18 1.73023 0.00017 0.00000 0.01338 0.01356 1.74379 A19 1.86979 -0.00006 0.00000 0.00323 0.00326 1.87306 A20 1.92619 -0.00005 0.00000 -0.00175 -0.00172 1.92446 A21 1.98443 0.00018 0.00000 -0.00377 -0.00389 1.98054 A22 1.85322 0.00003 0.00000 0.00187 0.00185 1.85508 A23 1.90412 -0.00017 0.00000 0.00102 0.00100 1.90512 A24 1.92065 0.00007 0.00000 -0.00007 0.00001 1.92066 A25 1.98460 0.00014 0.00000 -0.00396 -0.00406 1.98053 A26 1.86965 -0.00005 0.00000 0.00339 0.00342 1.87307 A27 1.92639 -0.00007 0.00000 -0.00195 -0.00193 1.92447 A28 1.90406 -0.00017 0.00000 0.00108 0.00107 1.90513 A29 1.92032 0.00010 0.00000 0.00026 0.00033 1.92065 A30 1.85340 0.00002 0.00000 0.00170 0.00168 1.85508 A31 2.35437 0.00001 0.00000 -0.00071 -0.00078 2.35359 A32 2.02805 0.00003 0.00000 -0.00186 -0.00192 2.02612 A33 1.90073 -0.00004 0.00000 0.00262 0.00274 1.90347 A34 1.72748 0.00017 0.00000 0.01089 0.01091 1.73838 A35 1.87570 -0.00046 0.00000 -0.00019 -0.00025 1.87544 A36 1.52399 0.00021 0.00000 0.04454 0.04486 1.56885 A37 1.87070 0.00009 0.00000 -0.00351 -0.00358 1.86712 A38 2.10661 -0.00006 0.00000 -0.00502 -0.00616 2.10045 A39 2.21566 0.00000 0.00000 -0.01774 -0.01847 2.19719 A40 1.88181 -0.00010 0.00000 0.00170 0.00160 1.88342 A41 1.87535 -0.00044 0.00000 0.00016 0.00008 1.87543 A42 1.72586 0.00020 0.00000 0.01247 0.01250 1.73836 A43 1.52547 0.00016 0.00000 0.04302 0.04333 1.56880 A44 1.87074 0.00008 0.00000 -0.00354 -0.00363 1.86712 A45 2.21548 0.00001 0.00000 -0.01757 -0.01829 2.19720 A46 2.10686 -0.00006 0.00000 -0.00521 -0.00637 2.10049 A47 1.90070 -0.00003 0.00000 0.00265 0.00277 1.90347 A48 2.02812 0.00002 0.00000 -0.00193 -0.00200 2.02612 A49 2.35432 0.00002 0.00000 -0.00066 -0.00073 2.35359 D1 -0.00024 0.00000 0.00000 0.00021 0.00021 -0.00002 D2 2.96320 0.00017 0.00000 0.00734 0.00739 2.97059 D3 -2.96353 -0.00017 0.00000 -0.00704 -0.00709 -2.97063 D4 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00001 D5 -2.94087 -0.00017 0.00000 -0.00759 -0.00749 -2.94836 D6 0.56684 -0.00014 0.00000 0.03800 0.03790 0.60474 D7 -1.20628 -0.00039 0.00000 0.01148 0.01147 -1.19481 D8 0.02010 0.00001 0.00000 0.00148 0.00157 0.02166 D9 -2.75537 0.00004 0.00000 0.04707 0.04696 -2.70842 D10 1.75468 -0.00021 0.00000 0.02055 0.02053 1.77521 D11 2.94113 0.00016 0.00000 0.00738 0.00727 2.94840 D12 -0.56634 0.00012 0.00000 -0.03850 -0.03840 -0.60474 D13 1.20604 0.00040 0.00000 -0.01120 -0.01119 1.19485 D14 -0.01999 -0.00001 0.00000 -0.00156 -0.00165 -0.02164 D15 2.75573 -0.00006 0.00000 -0.04744 -0.04732 2.70841 D16 -1.75507 0.00022 0.00000 -0.02014 -0.02011 -1.77518 D17 0.54225 -0.00013 0.00000 0.03657 0.03645 0.57870 D18 -1.56274 0.00002 0.00000 0.03531 0.03527 -1.52747 D19 2.70994 0.00006 0.00000 0.03243 0.03237 2.74231 D20 -2.94745 -0.00017 0.00000 -0.00851 -0.00861 -2.95606 D21 1.23075 -0.00002 0.00000 -0.00977 -0.00980 1.22095 D22 -0.77976 0.00002 0.00000 -0.01265 -0.01270 -0.79246 D23 -1.15697 -0.00035 0.00000 0.00634 0.00631 -1.15066 D24 3.02123 -0.00020 0.00000 0.00508 0.00513 3.02635 D25 1.01072 -0.00016 0.00000 0.00219 0.00223 1.01295 D26 -2.98119 0.00010 0.00000 0.00235 0.00245 -2.97874 D27 -1.03862 0.00013 0.00000 0.00282 0.00285 -1.03576 D28 1.19597 0.00012 0.00000 0.00007 0.00007 1.19604 D29 1.18437 -0.00002 0.00000 0.00377 0.00381 1.18819 D30 3.12695 0.00002 0.00000 0.00425 0.00421 3.13116 D31 -0.92165 0.00000 0.00000 0.00149 0.00143 -0.92022 D32 -0.86797 -0.00013 0.00000 -0.00360 -0.00351 -0.87148 D33 1.07460 -0.00010 0.00000 -0.00313 -0.00311 1.07149 D34 -2.97400 -0.00011 0.00000 -0.00589 -0.00589 -2.97989 D35 1.56250 -0.00002 0.00000 -0.03499 -0.03494 1.52756 D36 -2.71040 -0.00004 0.00000 -0.03189 -0.03183 -2.74223 D37 -0.54256 0.00014 0.00000 -0.03617 -0.03605 -0.57861 D38 -1.23067 0.00001 0.00000 0.00975 0.00977 -1.22090 D39 0.77961 -0.00002 0.00000 0.01285 0.01289 0.79250 D40 2.94745 0.00016 0.00000 0.00857 0.00867 2.95612 D41 -3.02148 0.00020 0.00000 -0.00480 -0.00484 -3.02632 D42 -1.01120 0.00018 0.00000 -0.00170 -0.00173 -1.01293 D43 1.15664 0.00036 0.00000 -0.00598 -0.00595 1.15069 D44 1.04133 -0.00014 0.00000 -0.00541 -0.00544 1.03590 D45 2.98321 -0.00010 0.00000 -0.00425 -0.00435 2.97885 D46 -1.19353 -0.00013 0.00000 -0.00237 -0.00236 -1.19590 D47 -3.12460 -0.00001 0.00000 -0.00647 -0.00643 -3.13103 D48 -1.18272 0.00003 0.00000 -0.00531 -0.00535 -1.18807 D49 0.92372 0.00000 0.00000 -0.00343 -0.00335 0.92037 D50 -1.07195 0.00010 0.00000 0.00060 0.00059 -1.07136 D51 0.86993 0.00014 0.00000 0.00176 0.00167 0.87160 D52 2.97637 0.00011 0.00000 0.00364 0.00366 2.98004 D53 0.00011 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D54 2.08564 -0.00009 0.00000 0.00232 0.00228 2.08793 D55 -2.17086 -0.00011 0.00000 0.00514 0.00511 -2.16574 D56 -2.08555 0.00009 0.00000 -0.00254 -0.00250 -2.08805 D57 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D58 2.02667 -0.00002 0.00000 0.00277 0.00279 2.02946 D59 2.17094 0.00011 0.00000 -0.00534 -0.00531 2.16563 D60 -2.02671 0.00002 0.00000 -0.00284 -0.00286 -2.02957 D61 -0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00005 D62 -1.21325 -0.00029 0.00000 0.00741 0.00733 -1.20592 D63 3.12339 0.00012 0.00000 0.00434 0.00436 3.12775 D64 0.39627 0.00005 0.00000 0.06547 0.06552 0.46179 D65 1.93880 -0.00034 0.00000 0.00007 -0.00002 1.93878 D66 -0.00775 0.00007 0.00000 -0.00300 -0.00299 -0.01074 D67 -2.73487 0.00000 0.00000 0.05812 0.05817 -2.67671 D68 -3.12117 -0.00014 0.00000 -0.00045 -0.00046 -3.12163 D69 0.01217 -0.00011 0.00000 0.00536 0.00534 0.01751 D70 -0.00156 0.00002 0.00000 0.00147 0.00148 -0.00008 D71 -1.84230 -0.00005 0.00000 -0.01116 -0.01111 -1.85341 D72 1.74708 -0.00011 0.00000 0.05088 0.05052 1.79760 D73 1.84112 0.00006 0.00000 0.01220 0.01217 1.85329 D74 0.00039 -0.00001 0.00000 -0.00043 -0.00043 -0.00004 D75 -2.69342 -0.00007 0.00000 0.06161 0.06120 -2.63222 D76 -1.74860 0.00013 0.00000 -0.04961 -0.04923 -1.79783 D77 2.69385 0.00005 0.00000 -0.06224 -0.06183 2.63202 D78 0.00004 -0.00001 0.00000 -0.00020 -0.00020 -0.00015 D79 -0.01193 0.00010 0.00000 -0.00562 -0.00561 -0.01754 D80 3.12151 0.00014 0.00000 0.00012 0.00013 3.12164 D81 -1.93844 0.00032 0.00000 -0.00032 -0.00024 -1.93868 D82 1.21349 0.00027 0.00000 -0.00759 -0.00751 1.20598 D83 0.00710 -0.00005 0.00000 0.00373 0.00372 0.01082 D84 -3.12416 -0.00011 0.00000 -0.00354 -0.00356 -3.12772 D85 2.73441 0.00002 0.00000 -0.05751 -0.05754 2.67687 D86 -0.39685 -0.00003 0.00000 -0.06478 -0.06482 -0.46167 Item Value Threshold Converged? Maximum Force 0.009293 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.053516 0.001800 NO RMS Displacement 0.013578 0.001200 NO Predicted change in Energy= 6.702405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305106 -0.699101 -0.662331 2 6 0 -2.305600 0.697062 -0.663212 3 6 0 -1.366923 1.354394 0.131843 4 6 0 -1.365942 -1.354759 0.133539 5 1 0 -2.913461 -1.256603 -1.388969 6 1 0 -2.914340 1.253215 -1.390562 7 1 0 -1.207936 2.440095 0.027123 8 1 0 -1.206155 -2.440473 0.030175 9 6 0 -0.963825 -0.760276 1.439134 10 1 0 -1.692502 -1.129617 2.214283 11 1 0 0.046303 -1.144961 1.747410 12 6 0 -0.964423 0.761837 1.438202 13 1 0 -1.693431 1.131558 2.212856 14 1 0 0.045391 1.147681 1.746061 15 8 0 1.885858 2.219569 0.096948 16 6 0 1.424574 1.140320 -0.238093 17 6 0 0.291460 0.704930 -1.098719 18 8 0 2.076673 0.001093 0.275583 19 6 0 0.291949 -0.705542 -1.097923 20 1 0 -0.062921 1.344863 -1.910310 21 6 0 1.425402 -1.139168 -0.236859 22 1 0 -0.062106 -1.346639 -1.908730 23 8 0 1.887471 -2.217716 0.099359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396163 0.000000 3 C 2.393270 1.394744 0.000000 4 C 1.394750 2.393269 2.709153 0.000000 5 H 1.099503 2.170950 3.394400 2.173127 0.000000 6 H 2.170950 1.099504 2.173120 3.394400 2.509819 7 H 3.396127 2.172462 1.102266 3.799632 4.310419 8 H 2.172472 3.396129 3.799631 1.102267 2.516031 9 C 2.493778 2.888607 2.518595 1.489861 3.470675 10 H 2.972463 3.463037 3.257739 2.118213 3.806612 11 H 3.396288 3.838697 3.294547 2.154769 4.313878 12 C 2.888600 2.493770 1.489867 2.518598 3.983183 13 H 3.462970 2.972425 2.118226 3.257696 4.490538 14 H 3.838723 3.396294 2.154777 3.294585 4.935970 15 O 5.163267 4.523736 3.366056 4.832325 6.109434 16 C 4.180187 3.780397 2.824029 3.761716 5.088055 17 C 2.983939 2.633334 2.164791 2.916806 3.768736 18 O 4.535410 4.535419 3.702761 3.702716 5.408694 19 C 2.633340 2.983879 2.916765 2.164852 3.265430 20 H 3.280646 2.646603 2.422994 3.628104 3.894227 21 C 3.780394 4.180179 3.761765 2.824053 4.490755 22 H 2.646482 3.280441 3.627956 2.422997 2.899738 23 O 4.523723 5.163263 4.832402 3.366090 5.117402 6 7 8 9 10 6 H 0.000000 7 H 2.516014 0.000000 8 H 4.310420 4.880569 0.000000 9 C 3.983193 3.506528 2.206117 0.000000 10 H 4.490622 4.214418 2.593301 1.126161 0.000000 11 H 4.935942 4.169548 2.489156 1.124000 1.800458 12 C 3.470667 2.206126 3.506531 1.522113 2.170253 13 H 3.806579 2.593339 4.214374 2.170255 2.261175 14 H 4.313878 2.489159 4.169590 2.180142 2.902686 15 O 5.117463 3.102430 5.592942 4.336085 5.338990 16 C 4.490780 2.947858 4.451380 3.482787 4.569784 17 C 3.265415 2.554702 3.662078 3.187987 4.275236 18 O 5.408702 4.098673 4.098588 3.343376 4.386768 19 C 3.768641 3.662023 2.554782 2.831364 3.884404 20 H 2.899849 2.502846 4.404684 4.057340 5.078470 21 C 5.088014 4.451436 2.947846 2.942944 3.966045 22 H 3.893967 4.404521 2.502933 3.516406 4.438978 23 O 6.109387 5.593028 3.102408 3.471170 4.298031 11 12 13 14 15 11 H 0.000000 12 C 2.180150 0.000000 13 H 2.902732 1.126160 0.000000 14 H 2.292643 1.124000 1.800460 0.000000 15 O 4.174692 3.471030 4.297923 2.693667 0.000000 16 C 3.326314 2.942876 3.966003 2.416416 1.220580 17 C 3.403329 2.831332 3.884370 2.889524 2.503169 18 O 2.757193 3.343453 4.386874 2.757368 2.233822 19 C 2.889525 3.188040 4.275270 3.403450 3.539002 20 H 4.426068 3.516412 4.438982 3.663286 2.931200 21 C 2.416459 3.482946 4.569948 3.326572 3.406547 22 H 3.663303 4.057314 5.078401 4.426137 4.531573 23 O 2.693840 4.336304 5.339229 4.175019 4.437286 16 17 18 19 20 16 C 0.000000 17 C 1.488015 0.000000 18 O 1.409587 2.360313 0.000000 19 C 2.330097 1.410472 2.360315 0.000000 20 H 2.247396 1.092603 3.340915 2.233845 0.000000 21 C 2.279488 2.330091 1.409590 1.488012 3.344541 22 H 3.344580 2.233845 3.340955 1.092598 2.691503 23 O 3.406545 3.538997 2.233822 2.503167 4.531530 21 22 23 21 C 0.000000 22 H 2.247416 0.000000 23 O 1.220580 2.931219 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 -2.306824 -0.698208 -0.661835 2 6 0 -2.306859 0.697956 -0.661961 3 6 0 -1.367563 1.354549 0.132973 4 6 0 -1.367470 -1.354604 0.133202 5 1 0 -2.915730 -1.255117 -1.388466 6 1 0 -2.915785 1.254702 -1.388700 7 1 0 -1.208273 2.440254 0.028760 8 1 0 -1.208093 -2.440315 0.029169 9 6 0 -0.964496 -0.760960 1.438914 10 1 0 -1.692900 -1.130482 2.214234 11 1 0 0.045662 -1.146144 1.746469 12 6 0 -0.964594 0.761152 1.438807 13 1 0 -1.693088 1.130694 2.214032 14 1 0 0.045502 1.146499 1.746362 15 8 0 1.885484 2.218677 0.096895 16 6 0 1.423675 1.139760 -0.238495 17 6 0 0.289981 0.705208 -1.098782 18 8 0 2.075661 0.000041 0.274232 19 6 0 0.290009 -0.705264 -1.098750 20 1 0 -0.064601 1.345697 -1.909846 21 6 0 1.423756 -1.139728 -0.238496 22 1 0 -0.064669 -1.345807 -1.909724 23 8 0 1.885642 -2.218610 0.096903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207444 0.8818526 0.6759778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6692862905 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504312661961E-01 A.U. after 14 cycles Convg = 0.4797D-08 -V/T = 0.9997 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=3.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.48D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.08D-04 Max=5.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.52D-05 Max=1.07D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.52D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.11D-06 Max=2.13D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.81D-07 Max=1.68D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.80D-08 Max=5.40D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.05D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.41D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000668656 0.001010177 -0.000788595 2 6 -0.000675385 -0.001015050 -0.000791780 3 6 0.001532581 0.000279114 -0.000022696 4 6 0.001526809 -0.000274483 -0.000030087 5 1 -0.000109130 0.000001122 0.000093230 6 1 -0.000109546 -0.000001481 0.000093293 7 1 -0.000071453 0.000061674 0.000043197 8 1 -0.000071301 -0.000060703 0.000041687 9 6 -0.000076000 -0.000000823 0.000179868 10 1 0.000017947 0.000005483 0.000019575 11 1 0.000000966 0.000021025 -0.000029697 12 6 -0.000074409 0.000000556 0.000176263 13 1 0.000017809 -0.000005199 0.000018825 14 1 0.000000283 -0.000020008 -0.000029199 15 8 -0.000038238 -0.000001365 0.000024982 16 6 0.000258763 0.000113654 0.000001325 17 6 -0.000893649 0.001522448 0.000610740 18 8 0.000030722 -0.000000860 0.000008896 19 6 -0.000890499 -0.001520156 0.000616108 20 1 0.000036252 0.000027704 -0.000131850 21 6 0.000254014 -0.000115436 0.000006667 22 1 0.000039881 -0.000029440 -0.000134602 23 8 -0.000037763 0.000002048 0.000023848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532581 RMS 0.000486850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001194196 RMS 0.000198968 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07074 0.00193 0.00425 0.00813 0.00814 Eigenvalues --- 0.01161 0.01208 0.01276 0.01811 0.01817 Eigenvalues --- 0.02291 0.02501 0.02725 0.03336 0.03406 Eigenvalues --- 0.03495 0.03528 0.03710 0.03792 0.03820 Eigenvalues --- 0.03905 0.04448 0.04964 0.04986 0.06301 Eigenvalues --- 0.06542 0.07145 0.07715 0.07981 0.08421 Eigenvalues --- 0.09244 0.11050 0.11075 0.11600 0.12014 Eigenvalues --- 0.13316 0.14398 0.16831 0.17342 0.25840 Eigenvalues --- 0.30824 0.31431 0.31616 0.32104 0.33650 Eigenvalues --- 0.34315 0.35234 0.35278 0.35702 0.36323 Eigenvalues --- 0.37299 0.38084 0.38920 0.39477 0.40240 Eigenvalues --- 0.40614 0.43509 0.50310 0.53186 0.60951 Eigenvalues --- 0.67537 1.17534 1.184741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R20 D77 D75 1 0.56952 0.56948 -0.15034 0.13522 -0.13521 R4 R2 R1 D12 D6 1 -0.13211 -0.13211 0.13026 0.11290 -0.11290 RFO step: Lambda0=3.793400621D-05 Lambda=-1.52624107D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158068 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 -0.00048 0.00000 0.00111 0.00111 2.63948 R2 2.63569 0.00117 0.00000 -0.00069 -0.00069 2.63501 R3 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R4 2.63568 0.00118 0.00000 -0.00068 -0.00068 2.63501 R5 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R6 2.08298 0.00005 0.00000 -0.00003 -0.00003 2.08295 R7 2.81544 0.00016 0.00000 -0.00020 -0.00020 2.81524 R8 4.09086 -0.00085 0.00000 0.01050 0.01050 4.10136 R9 2.08298 0.00005 0.00000 -0.00003 -0.00003 2.08295 R10 2.81543 0.00017 0.00000 -0.00018 -0.00018 2.81524 R11 4.09098 -0.00085 0.00000 0.01038 0.01038 4.10136 R12 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R13 2.12405 -0.00001 0.00000 0.00003 0.00003 2.12409 R14 2.87638 0.00006 0.00000 -0.00006 -0.00006 2.87632 R15 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R16 2.12405 -0.00001 0.00000 0.00003 0.00003 2.12409 R17 2.30656 -0.00001 0.00000 -0.00008 -0.00008 2.30648 R18 2.81194 0.00017 0.00000 0.00032 0.00032 2.81226 R19 2.66373 0.00016 0.00000 0.00009 0.00009 2.66382 R20 2.66541 0.00119 0.00000 -0.00066 -0.00067 2.66474 R21 2.06472 0.00010 0.00000 -0.00005 -0.00005 2.06467 R22 2.66374 0.00016 0.00000 0.00008 0.00008 2.66382 R23 2.81193 0.00017 0.00000 0.00033 0.00033 2.81226 R24 2.06471 0.00010 0.00000 -0.00004 -0.00004 2.06467 R25 2.30656 -0.00001 0.00000 -0.00008 -0.00008 2.30648 A1 2.06087 -0.00003 0.00000 0.00065 0.00064 2.06151 A2 2.10184 0.00000 0.00000 -0.00055 -0.00055 2.10130 A3 2.10752 0.00004 0.00000 0.00028 0.00028 2.10779 A4 2.06087 -0.00003 0.00000 0.00064 0.00064 2.06151 A5 2.10184 0.00000 0.00000 -0.00055 -0.00055 2.10130 A6 2.10751 0.00004 0.00000 0.00028 0.00028 2.10779 A7 2.10264 0.00001 0.00000 0.00017 0.00017 2.10281 A8 2.08771 -0.00003 0.00000 0.00135 0.00134 2.08905 A9 1.62096 0.00003 0.00000 -0.00242 -0.00242 1.61854 A10 2.02204 0.00000 0.00000 0.00006 0.00006 2.02210 A11 1.70218 0.00002 0.00000 0.00042 0.00042 1.70260 A12 1.74380 0.00001 0.00000 -0.00193 -0.00193 1.74187 A13 2.10265 0.00001 0.00000 0.00016 0.00016 2.10281 A14 2.08772 -0.00003 0.00000 0.00134 0.00133 2.08905 A15 1.62092 0.00003 0.00000 -0.00238 -0.00238 1.61855 A16 2.02203 0.00000 0.00000 0.00006 0.00006 2.02210 A17 1.70220 0.00002 0.00000 0.00039 0.00039 1.70260 A18 1.74379 0.00001 0.00000 -0.00192 -0.00191 1.74187 A19 1.87306 0.00001 0.00000 -0.00006 -0.00006 1.87300 A20 1.92446 -0.00003 0.00000 -0.00030 -0.00030 1.92416 A21 1.98054 0.00006 0.00000 0.00070 0.00070 1.98125 A22 1.85508 0.00001 0.00000 -0.00004 -0.00004 1.85503 A23 1.90512 -0.00003 0.00000 0.00002 0.00002 1.90514 A24 1.92066 -0.00002 0.00000 -0.00035 -0.00035 1.92031 A25 1.98053 0.00006 0.00000 0.00071 0.00071 1.98125 A26 1.87307 0.00001 0.00000 -0.00007 -0.00007 1.87300 A27 1.92447 -0.00003 0.00000 -0.00031 -0.00031 1.92416 A28 1.90513 -0.00003 0.00000 0.00001 0.00001 1.90514 A29 1.92065 -0.00002 0.00000 -0.00034 -0.00034 1.92031 A30 1.85508 0.00001 0.00000 -0.00005 -0.00005 1.85503 A31 2.35359 -0.00001 0.00000 -0.00002 -0.00002 2.35357 A32 2.02612 0.00002 0.00000 0.00019 0.00019 2.02631 A33 1.90347 0.00000 0.00000 -0.00017 -0.00017 1.90330 A34 1.73838 0.00012 0.00000 -0.00025 -0.00025 1.73813 A35 1.87544 -0.00003 0.00000 -0.00028 -0.00028 1.87516 A36 1.56885 0.00000 0.00000 -0.00457 -0.00456 1.56429 A37 1.86712 -0.00012 0.00000 0.00014 0.00014 1.86726 A38 2.10045 0.00004 0.00000 0.00111 0.00111 2.10155 A39 2.19719 0.00004 0.00000 0.00158 0.00157 2.19876 A40 1.88342 0.00025 0.00000 0.00009 0.00009 1.88351 A41 1.87543 -0.00003 0.00000 -0.00027 -0.00027 1.87516 A42 1.73836 0.00012 0.00000 -0.00023 -0.00023 1.73813 A43 1.56880 0.00000 0.00000 -0.00451 -0.00451 1.56429 A44 1.86712 -0.00012 0.00000 0.00014 0.00014 1.86726 A45 2.19720 0.00004 0.00000 0.00157 0.00156 2.19876 A46 2.10049 0.00004 0.00000 0.00107 0.00106 2.10155 A47 1.90347 0.00000 0.00000 -0.00017 -0.00017 1.90330 A48 2.02612 0.00002 0.00000 0.00019 0.00019 2.02631 A49 2.35359 -0.00001 0.00000 -0.00002 -0.00002 2.35357 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.97059 0.00009 0.00000 0.00249 0.00249 2.97309 D3 -2.97063 -0.00009 0.00000 -0.00246 -0.00246 -2.97309 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.94836 -0.00006 0.00000 -0.00064 -0.00064 -2.94900 D6 0.60474 0.00000 0.00000 -0.00500 -0.00500 0.59974 D7 -1.19481 -0.00002 0.00000 -0.00159 -0.00159 -1.19641 D8 0.02166 0.00002 0.00000 0.00177 0.00177 0.02343 D9 -2.70842 0.00008 0.00000 -0.00259 -0.00259 -2.71101 D10 1.77521 0.00006 0.00000 0.00081 0.00081 1.77602 D11 2.94840 0.00006 0.00000 0.00060 0.00060 2.94900 D12 -0.60474 0.00000 0.00000 0.00500 0.00500 -0.59974 D13 1.19485 0.00002 0.00000 0.00155 0.00155 1.19641 D14 -0.02164 -0.00002 0.00000 -0.00180 -0.00180 -0.02343 D15 2.70841 -0.00008 0.00000 0.00260 0.00260 2.71101 D16 -1.77518 -0.00006 0.00000 -0.00084 -0.00084 -1.77602 D17 0.57870 0.00002 0.00000 -0.00479 -0.00479 0.57391 D18 -1.52747 0.00002 0.00000 -0.00520 -0.00520 -1.53268 D19 2.74231 0.00002 0.00000 -0.00495 -0.00495 2.73736 D20 -2.95606 -0.00003 0.00000 -0.00058 -0.00059 -2.95665 D21 1.22095 -0.00004 0.00000 -0.00100 -0.00100 1.21995 D22 -0.79246 -0.00004 0.00000 -0.00074 -0.00074 -0.79320 D23 -1.15066 0.00000 0.00000 -0.00113 -0.00113 -1.15178 D24 3.02635 -0.00001 0.00000 -0.00154 -0.00154 3.02481 D25 1.01295 -0.00001 0.00000 -0.00128 -0.00128 1.01167 D26 -2.97874 0.00006 0.00000 -0.00035 -0.00035 -2.97909 D27 -1.03576 -0.00003 0.00000 -0.00039 -0.00039 -1.03615 D28 1.19604 0.00001 0.00000 -0.00057 -0.00057 1.19547 D29 1.18819 0.00005 0.00000 -0.00014 -0.00014 1.18805 D30 3.13116 -0.00005 0.00000 -0.00018 -0.00018 3.13099 D31 -0.92022 -0.00001 0.00000 -0.00036 -0.00036 -0.92057 D32 -0.87148 0.00003 0.00000 0.00015 0.00016 -0.87133 D33 1.07149 -0.00006 0.00000 0.00012 0.00012 1.07161 D34 -2.97989 -0.00002 0.00000 -0.00006 -0.00006 -2.97995 D35 1.52756 -0.00002 0.00000 0.00512 0.00512 1.53268 D36 -2.74223 -0.00002 0.00000 0.00487 0.00487 -2.73736 D37 -0.57861 -0.00003 0.00000 0.00470 0.00470 -0.57391 D38 -1.22090 0.00004 0.00000 0.00095 0.00095 -1.21995 D39 0.79250 0.00004 0.00000 0.00070 0.00070 0.79320 D40 2.95612 0.00003 0.00000 0.00053 0.00053 2.95665 D41 -3.02632 0.00001 0.00000 0.00151 0.00151 -3.02481 D42 -1.01293 0.00001 0.00000 0.00127 0.00127 -1.01166 D43 1.15069 0.00000 0.00000 0.00109 0.00109 1.15178 D44 1.03590 0.00003 0.00000 0.00026 0.00026 1.03615 D45 2.97885 -0.00006 0.00000 0.00024 0.00024 2.97909 D46 -1.19590 -0.00001 0.00000 0.00042 0.00042 -1.19547 D47 -3.13103 0.00004 0.00000 0.00004 0.00004 -3.13099 D48 -1.18807 -0.00005 0.00000 0.00002 0.00002 -1.18805 D49 0.92037 0.00000 0.00000 0.00021 0.00021 0.92057 D50 -1.07136 0.00006 0.00000 -0.00025 -0.00025 -1.07161 D51 0.87160 -0.00003 0.00000 -0.00027 -0.00027 0.87133 D52 2.98004 0.00002 0.00000 -0.00009 -0.00009 2.97995 D53 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D54 2.08793 0.00003 0.00000 0.00045 0.00045 2.08838 D55 -2.16574 0.00001 0.00000 0.00020 0.00020 -2.16554 D56 -2.08805 -0.00003 0.00000 -0.00033 -0.00033 -2.08838 D57 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D58 2.02946 -0.00001 0.00000 -0.00019 -0.00019 2.02927 D59 2.16563 -0.00001 0.00000 -0.00009 -0.00009 2.16554 D60 -2.02957 0.00001 0.00000 0.00030 0.00030 -2.02927 D61 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D62 -1.20592 -0.00001 0.00000 0.00064 0.00064 -1.20528 D63 3.12775 0.00001 0.00000 0.00100 0.00100 3.12875 D64 0.46179 0.00007 0.00000 -0.00465 -0.00465 0.45713 D65 1.93878 -0.00002 0.00000 0.00045 0.00045 1.93923 D66 -0.01074 -0.00001 0.00000 0.00082 0.00082 -0.00993 D67 -2.67671 0.00006 0.00000 -0.00484 -0.00484 -2.68155 D68 -3.12163 0.00000 0.00000 -0.00152 -0.00152 -3.12315 D69 0.01751 0.00001 0.00000 -0.00137 -0.00137 0.01614 D70 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D71 -1.85341 -0.00007 0.00000 0.00039 0.00039 -1.85303 D72 1.79760 0.00000 0.00000 -0.00537 -0.00537 1.79223 D73 1.85329 0.00007 0.00000 -0.00026 -0.00026 1.85303 D74 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D75 -2.63222 0.00007 0.00000 -0.00571 -0.00571 -2.63793 D76 -1.79783 0.00000 0.00000 0.00560 0.00560 -1.79223 D77 2.63202 -0.00007 0.00000 0.00591 0.00591 2.63793 D78 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D79 -0.01754 -0.00001 0.00000 0.00140 0.00140 -0.01614 D80 3.12164 0.00000 0.00000 0.00151 0.00151 3.12315 D81 -1.93868 0.00002 0.00000 -0.00055 -0.00055 -1.93923 D82 1.20598 0.00001 0.00000 -0.00069 -0.00069 1.20528 D83 0.01082 0.00000 0.00000 -0.00089 -0.00089 0.00993 D84 -3.12772 -0.00001 0.00000 -0.00103 -0.00103 -3.12875 D85 2.67687 -0.00006 0.00000 0.00467 0.00467 2.68154 D86 -0.46167 -0.00007 0.00000 0.00453 0.00453 -0.45713 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.005989 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy= 1.134596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304659 -0.699372 -0.663574 2 6 0 -2.305163 0.697378 -0.664414 3 6 0 -1.369594 1.355307 0.133177 4 6 0 -1.368616 -1.355666 0.134808 5 1 0 -2.912665 -1.256331 -1.390897 6 1 0 -2.913570 1.253022 -1.392407 7 1 0 -1.211085 2.441120 0.029082 8 1 0 -1.209324 -2.441489 0.032019 9 6 0 -0.964438 -0.760289 1.439246 10 1 0 -1.691518 -1.129632 2.215900 11 1 0 0.046384 -1.144651 1.745712 12 6 0 -0.964987 0.761792 1.438331 13 1 0 -1.692334 1.131544 2.214540 14 1 0 0.045557 1.147251 1.744333 15 8 0 1.886588 2.219751 0.097326 16 6 0 1.426230 1.140422 -0.238571 17 6 0 0.293642 0.704737 -1.100034 18 8 0 2.078638 0.001147 0.274737 19 6 0 0.294150 -0.705382 -1.099185 20 1 0 -0.064517 1.346010 -1.908870 21 6 0 1.427052 -1.139214 -0.237199 22 1 0 -0.063545 -1.347886 -1.907250 23 8 0 1.888187 -2.217807 0.099997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396751 0.000000 3 C 2.393923 1.394386 0.000000 4 C 1.394386 2.393923 2.710974 0.000000 5 H 1.099488 2.171132 3.394779 2.172954 0.000000 6 H 2.171132 1.099488 2.172954 3.394779 2.509353 7 H 3.396818 2.172229 1.102248 3.801523 4.310784 8 H 2.172229 3.396818 3.801524 1.102248 2.516081 9 C 2.494344 2.889243 2.519070 1.489763 3.471506 10 H 2.975304 3.465651 3.258265 2.118089 3.810018 11 H 3.395635 3.838170 3.294701 2.154475 4.313555 12 C 2.889243 2.494345 1.489763 2.519070 3.983817 13 H 3.465651 2.975304 2.118089 3.258266 4.493365 14 H 3.838170 3.395634 2.154475 3.294701 4.935378 15 O 5.163992 4.524229 3.369165 4.835429 6.109892 16 C 4.181508 3.781657 2.828605 3.765771 5.089036 17 C 2.985497 2.635072 2.170347 2.921163 3.769720 18 O 4.537009 4.537010 3.707303 3.707301 5.410055 19 C 2.635072 2.985497 2.921165 2.170345 3.266849 20 H 3.279114 2.643840 2.423484 3.629924 3.892611 21 C 3.781656 4.181508 3.765773 2.828604 4.491979 22 H 2.643841 3.279115 3.629926 2.423483 2.896979 23 O 4.524228 5.163992 4.835430 3.369164 5.118142 6 7 8 9 10 6 H 0.000000 7 H 2.516081 0.000000 8 H 4.310784 4.882611 0.000000 9 C 3.983817 3.506910 2.206057 0.000000 10 H 4.493365 4.214649 2.592839 1.126167 0.000000 11 H 4.935378 4.169628 2.489043 1.124018 1.800446 12 C 3.471506 2.206058 3.506910 1.522081 2.170241 13 H 3.810019 2.592840 4.214648 2.170241 2.261177 14 H 4.313555 2.489042 4.169629 2.179881 2.902414 15 O 5.118143 3.106322 5.596079 4.337020 5.339435 16 C 4.491980 2.952776 4.455273 3.484691 4.571425 17 C 3.266849 2.560104 3.665950 3.190143 4.277989 18 O 5.410055 4.103180 4.103179 3.346069 4.388719 19 C 3.769720 3.665951 2.560102 2.833847 3.887500 20 H 2.896978 2.503906 4.407129 4.056629 5.078353 21 C 5.089037 4.455273 2.952774 2.945043 3.967778 22 H 3.892612 4.407130 2.503906 3.515098 4.438276 23 O 6.109893 5.596080 3.106321 3.472091 4.298309 11 12 13 14 15 11 H 0.000000 12 C 2.179881 0.000000 13 H 2.902413 1.126167 0.000000 14 H 2.291903 1.124018 1.800446 0.000000 15 O 4.174055 3.472092 4.298311 2.693007 0.000000 16 C 3.326096 2.945044 3.967780 2.416240 1.220536 17 C 3.402887 2.833848 3.887501 2.889254 2.503282 18 O 2.758021 3.346070 4.388720 2.758022 2.233957 19 C 2.889253 3.190143 4.277989 3.402888 3.538913 20 H 4.423987 3.515098 4.438277 3.660262 2.931733 21 C 2.416239 3.484691 4.571426 3.326097 3.406718 22 H 3.660262 4.056630 5.078354 4.423988 4.533143 23 O 2.693006 4.337021 5.339436 4.174056 4.437559 16 17 18 19 20 16 C 0.000000 17 C 1.488186 0.000000 18 O 1.409634 2.360348 0.000000 19 C 2.330077 1.410120 2.360349 0.000000 20 H 2.248220 1.092577 3.342141 2.234377 0.000000 21 C 2.279637 2.330077 1.409634 1.488186 3.345983 22 H 3.345982 2.234377 3.342141 1.092577 2.693896 23 O 3.406719 3.538913 2.233957 2.503282 4.533143 21 22 23 21 C 0.000000 22 H 2.248220 0.000000 23 O 1.220536 2.931733 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 -2.306618 -0.698376 -0.663478 2 6 0 -2.306619 0.698375 -0.663478 3 6 0 -1.370582 1.355487 0.134238 4 6 0 -1.370580 -1.355487 0.134238 5 1 0 -2.915034 -1.254678 -1.390961 6 1 0 -2.915035 1.254675 -1.390961 7 1 0 -1.211711 2.441305 0.030750 8 1 0 -1.211709 -2.441306 0.030750 9 6 0 -0.965811 -0.761041 1.438917 10 1 0 -1.692800 -1.130589 2.215559 11 1 0 0.044961 -1.145951 1.744859 12 6 0 -0.965812 0.761041 1.438917 13 1 0 -1.692801 1.130588 2.215559 14 1 0 0.044959 1.145952 1.744859 15 8 0 1.885901 2.218780 0.097966 16 6 0 1.425057 1.139819 -0.238447 17 6 0 0.292063 0.705060 -1.099845 18 8 0 2.077203 0.000001 0.273986 19 6 0 0.292063 -0.705060 -1.099844 20 1 0 -0.066098 1.346948 -1.908192 21 6 0 1.425058 -1.139818 -0.238447 22 1 0 -0.066097 -1.346948 -1.908192 23 8 0 1.885902 -2.218779 0.097966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200811 0.8808825 0.6754309 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5621199416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198521527E-01 A.U. after 13 cycles Convg = 0.2625D-08 -V/T = 0.9997 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000003103 0.000005050 -0.000005166 2 6 -0.000003120 -0.000005045 -0.000005178 3 6 0.000013086 0.000000764 -0.000005669 4 6 0.000012962 -0.000000790 -0.000005526 5 1 -0.000001035 -0.000000009 0.000001145 6 1 -0.000001045 0.000000010 0.000001153 7 1 -0.000001985 0.000001163 0.000001248 8 1 -0.000001942 -0.000001135 0.000001214 9 6 -0.000000555 0.000000116 0.000001979 10 1 0.000000234 -0.000000017 0.000000082 11 1 0.000000000 0.000000267 -0.000000212 12 6 -0.000000543 -0.000000122 0.000002002 13 1 0.000000238 0.000000013 0.000000085 14 1 0.000000006 -0.000000270 -0.000000215 15 8 -0.000000477 -0.000000605 -0.000000168 16 6 0.000004315 0.000001711 0.000000485 17 6 -0.000010716 0.000009295 0.000007480 18 8 0.000000234 0.000000016 0.000000122 19 6 -0.000010583 -0.000009320 0.000007424 20 1 0.000000109 0.000000574 -0.000001288 21 6 0.000004308 -0.000001690 0.000000429 22 1 0.000000097 -0.000000566 -0.000001261 23 8 -0.000000485 0.000000591 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013086 RMS 0.000004018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009393 RMS 0.000001586 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06894 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03671 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16821 0.17316 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37293 0.38078 0.38879 0.39481 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53253 0.60943 Eigenvalues --- 0.67506 1.17544 1.184841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R20 D75 D77 1 0.56836 0.56836 -0.14908 -0.13626 0.13626 R2 R4 R1 D6 D12 1 -0.13100 -0.13100 0.12990 -0.11394 0.11394 RFO step: Lambda0=3.375338307D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00000 0.00000 0.00002 0.00002 2.63950 R2 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R8 4.10136 -0.00001 0.00000 0.00009 0.00009 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 4.10136 -0.00001 0.00000 0.00010 0.00010 4.10145 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R19 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R20 2.66474 0.00001 0.00000 -0.00002 -0.00002 2.66472 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R24 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A3 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A4 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A5 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A6 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A9 1.61854 0.00000 0.00000 -0.00002 -0.00002 1.61852 A10 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A11 1.70260 0.00000 0.00000 0.00004 0.00004 1.70263 A12 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A13 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A14 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A15 1.61855 0.00000 0.00000 -0.00002 -0.00002 1.61852 A16 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A17 1.70260 0.00000 0.00000 0.00004 0.00004 1.70263 A18 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A19 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A20 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A21 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A27 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A28 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A29 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A32 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A33 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A34 1.73813 0.00000 0.00000 0.00003 0.00003 1.73816 A35 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A36 1.56429 0.00000 0.00000 -0.00006 -0.00006 1.56423 A37 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A38 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A39 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A40 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A41 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A42 1.73813 0.00000 0.00000 0.00003 0.00003 1.73816 A43 1.56429 0.00000 0.00000 -0.00006 -0.00006 1.56423 A44 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A45 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A46 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.97309 0.00000 0.00000 0.00003 0.00003 2.97312 D3 -2.97309 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.94900 0.00000 0.00000 -0.00004 -0.00004 -2.94904 D6 0.59974 0.00000 0.00000 -0.00006 -0.00006 0.59968 D7 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D8 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D9 -2.71101 0.00000 0.00000 -0.00003 -0.00003 -2.71104 D10 1.77602 0.00000 0.00000 0.00002 0.00002 1.77605 D11 2.94900 0.00000 0.00000 0.00004 0.00004 2.94904 D12 -0.59974 0.00000 0.00000 0.00006 0.00006 -0.59968 D13 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D14 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D15 2.71101 0.00000 0.00000 0.00003 0.00003 2.71104 D16 -1.77602 0.00000 0.00000 -0.00002 -0.00002 -1.77605 D17 0.57391 0.00000 0.00000 -0.00006 -0.00006 0.57385 D18 -1.53268 0.00000 0.00000 -0.00007 -0.00007 -1.53274 D19 2.73736 0.00000 0.00000 -0.00006 -0.00006 2.73730 D20 -2.95665 0.00000 0.00000 -0.00004 -0.00004 -2.95669 D21 1.21995 0.00000 0.00000 -0.00005 -0.00005 1.21990 D22 -0.79320 0.00000 0.00000 -0.00004 -0.00004 -0.79324 D23 -1.15178 0.00000 0.00000 -0.00002 -0.00002 -1.15180 D24 3.02481 0.00000 0.00000 -0.00002 -0.00002 3.02479 D25 1.01167 0.00000 0.00000 -0.00002 -0.00002 1.01165 D26 -2.97909 0.00000 0.00000 -0.00001 -0.00001 -2.97911 D27 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D28 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D29 1.18805 0.00000 0.00000 -0.00001 -0.00001 1.18804 D30 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D31 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D32 -0.87133 0.00000 0.00000 -0.00001 -0.00001 -0.87134 D33 1.07161 0.00000 0.00000 0.00001 0.00001 1.07162 D34 -2.97995 0.00000 0.00000 0.00000 0.00000 -2.97995 D35 1.53268 0.00000 0.00000 0.00007 0.00007 1.53274 D36 -2.73736 0.00000 0.00000 0.00006 0.00006 -2.73730 D37 -0.57391 0.00000 0.00000 0.00006 0.00006 -0.57385 D38 -1.21995 0.00000 0.00000 0.00004 0.00004 -1.21990 D39 0.79320 0.00000 0.00000 0.00004 0.00004 0.79324 D40 2.95665 0.00000 0.00000 0.00004 0.00004 2.95669 D41 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D42 -1.01166 0.00000 0.00000 0.00002 0.00002 -1.01165 D43 1.15178 0.00000 0.00000 0.00002 0.00002 1.15180 D44 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D45 2.97909 0.00000 0.00000 0.00001 0.00001 2.97911 D46 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D47 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D48 -1.18805 0.00000 0.00000 0.00001 0.00001 -1.18804 D49 0.92057 0.00000 0.00000 0.00000 0.00000 0.92058 D50 -1.07161 0.00000 0.00000 -0.00001 -0.00001 -1.07162 D51 0.87133 0.00000 0.00000 0.00001 0.00001 0.87134 D52 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D55 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D56 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D59 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D60 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.20528 0.00000 0.00000 0.00001 0.00001 -1.20527 D63 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D64 0.45713 0.00000 0.00000 -0.00005 -0.00005 0.45709 D65 1.93923 0.00000 0.00000 0.00002 0.00002 1.93924 D66 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00992 D67 -2.68155 0.00000 0.00000 -0.00004 -0.00004 -2.68159 D68 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12316 D69 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85303 0.00000 0.00000 -0.00003 -0.00003 -1.85306 D72 1.79223 0.00000 0.00000 -0.00008 -0.00008 1.79216 D73 1.85303 0.00000 0.00000 0.00003 0.00003 1.85306 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.63793 0.00000 0.00000 -0.00004 -0.00004 -2.63797 D76 -1.79223 0.00000 0.00000 0.00007 0.00007 -1.79216 D77 2.63793 0.00000 0.00000 0.00004 0.00004 2.63797 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D80 3.12315 0.00000 0.00000 0.00000 0.00000 3.12316 D81 -1.93923 0.00000 0.00000 -0.00002 -0.00002 -1.93924 D82 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D83 0.00993 0.00000 0.00000 -0.00001 -0.00001 0.00992 D84 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D85 2.68154 0.00000 0.00000 0.00004 0.00004 2.68159 D86 -0.45713 0.00000 0.00000 0.00005 0.00005 -0.45709 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy= 7.621531D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,17) 2.1703 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,19) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4101 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4882 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0926 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1158 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3954 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1158 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3954 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7676 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.4824 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.6939 -DE/DX = 0.0 ! ! A9 A(2,3,17) 92.7357 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.8576 -DE/DX = 0.0 ! ! A11 A(7,3,17) 97.5515 -DE/DX = 0.0 ! ! A12 A(12,3,17) 99.802 -DE/DX = 0.0 ! ! A13 A(1,4,8) 120.4824 -DE/DX = 0.0 ! ! A14 A(1,4,9) 119.6939 -DE/DX = 0.0 ! ! A15 A(1,4,19) 92.7358 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.8576 -DE/DX = 0.0 ! ! A17 A(8,4,19) 97.5516 -DE/DX = 0.0 ! ! A18 A(9,4,19) 99.802 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.3149 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.2463 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.517 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2855 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1563 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0257 -DE/DX = 0.0 ! ! A25 A(3,12,9) 113.517 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.3149 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.2463 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1563 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0257 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2855 -DE/DX = 0.0 ! ! A31 A(15,16,17) 134.8498 -DE/DX = 0.0 ! ! A32 A(15,16,18) 116.099 -DE/DX = 0.0 ! ! A33 A(17,16,18) 109.051 -DE/DX = 0.0 ! ! A34 A(3,17,16) 99.5876 -DE/DX = 0.0 ! ! A35 A(3,17,19) 107.4389 -DE/DX = 0.0 ! ! A36 A(3,17,20) 89.6272 -DE/DX = 0.0 ! ! A37 A(16,17,19) 106.9861 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.4101 -DE/DX = 0.0 ! ! A39 A(19,17,20) 125.9798 -DE/DX = 0.0 ! ! A40 A(16,18,21) 107.9172 -DE/DX = 0.0 ! ! A41 A(4,19,17) 107.4389 -DE/DX = 0.0 ! ! A42 A(4,19,21) 99.5876 -DE/DX = 0.0 ! ! A43 A(4,19,22) 89.6273 -DE/DX = 0.0 ! ! A44 A(17,19,21) 106.9861 -DE/DX = 0.0 ! ! A45 A(17,19,22) 125.9797 -DE/DX = 0.0 ! ! A46 A(21,19,22) 120.4101 -DE/DX = 0.0 ! ! A47 A(18,21,19) 109.051 -DE/DX = 0.0 ! ! A48 A(18,21,23) 116.099 -DE/DX = 0.0 ! ! A49 A(19,21,23) 134.8498 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3453 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.3453 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -168.9654 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 34.3627 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -68.5492 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.3424 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -155.3294 -DE/DX = 0.0 ! ! D10 D(5,1,4,19) 101.7587 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 168.9653 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -34.3627 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 68.5491 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.3425 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 155.3295 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) -101.7587 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 32.8826 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) -87.816 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) 156.8391 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -169.4034 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) 69.898 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) -45.4469 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) -65.9924 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) 173.3091 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) 57.9642 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -170.6895 -DE/DX = 0.0 ! ! D27 D(2,3,17,19) -59.3673 -DE/DX = 0.0 ! ! D28 D(2,3,17,20) 68.4955 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 68.0701 -DE/DX = 0.0 ! ! D30 D(7,3,17,19) 179.3923 -DE/DX = 0.0 ! ! D31 D(7,3,17,20) -52.7449 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -49.9235 -DE/DX = 0.0 ! ! D33 D(12,3,17,19) 61.3988 -DE/DX = 0.0 ! ! D34 D(12,3,17,20) -170.7385 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 87.816 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -156.8391 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -32.8826 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.8979 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 45.447 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.4035 -DE/DX = 0.0 ! ! D41 D(19,4,9,10) -173.309 -DE/DX = 0.0 ! ! D42 D(19,4,9,11) -57.9641 -DE/DX = 0.0 ! ! D43 D(19,4,9,12) 65.9924 -DE/DX = 0.0 ! ! D44 D(1,4,19,17) 59.3673 -DE/DX = 0.0 ! ! D45 D(1,4,19,21) 170.6895 -DE/DX = 0.0 ! ! D46 D(1,4,19,22) -68.4955 -DE/DX = 0.0 ! ! D47 D(8,4,19,17) -179.3923 -DE/DX = 0.0 ! ! D48 D(8,4,19,21) -68.0701 -DE/DX = 0.0 ! ! D49 D(8,4,19,22) 52.7449 -DE/DX = 0.0 ! ! D50 D(9,4,19,17) -61.3987 -DE/DX = 0.0 ! ! D51 D(9,4,19,21) 49.9235 -DE/DX = 0.0 ! ! D52 D(9,4,19,22) 170.7385 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) 119.6551 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) -124.0763 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -119.6551 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2686 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 124.0764 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2685 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(15,16,17,3) -69.0575 -DE/DX = 0.0 ! ! D63 D(15,16,17,19) 179.2642 -DE/DX = 0.0 ! ! D64 D(15,16,17,20) 26.1918 -DE/DX = 0.0 ! ! D65 D(18,16,17,3) 111.1094 -DE/DX = 0.0 ! ! D66 D(18,16,17,19) -0.5688 -DE/DX = 0.0 ! ! D67 D(18,16,17,20) -153.6412 -DE/DX = 0.0 ! ! D68 D(15,16,18,21) -178.9435 -DE/DX = 0.0 ! ! D69 D(17,16,18,21) 0.9247 -DE/DX = 0.0 ! ! D70 D(3,17,19,4) 0.0 -DE/DX = 0.0 ! ! D71 D(3,17,19,21) -106.1705 -DE/DX = 0.0 ! ! D72 D(3,17,19,22) 102.6873 -DE/DX = 0.0 ! ! D73 D(16,17,19,4) 106.1705 -DE/DX = 0.0 ! ! D74 D(16,17,19,21) 0.0 -DE/DX = 0.0 ! ! D75 D(16,17,19,22) -151.1422 -DE/DX = 0.0 ! ! D76 D(20,17,19,4) -102.6872 -DE/DX = 0.0 ! ! D77 D(20,17,19,21) 151.1423 -DE/DX = 0.0 ! ! D78 D(20,17,19,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(16,18,21,19) -0.9247 -DE/DX = 0.0 ! ! D80 D(16,18,21,23) 178.9435 -DE/DX = 0.0 ! ! D81 D(4,19,21,18) -111.1095 -DE/DX = 0.0 ! ! D82 D(4,19,21,23) 69.0575 -DE/DX = 0.0 ! ! D83 D(17,19,21,18) 0.5689 -DE/DX = 0.0 ! ! D84 D(17,19,21,23) -179.2642 -DE/DX = 0.0 ! ! D85 D(22,19,21,18) 153.6411 -DE/DX = 0.0 ! ! D86 D(22,19,21,23) -26.1919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304659 -0.699372 -0.663574 2 6 0 -2.305163 0.697378 -0.664414 3 6 0 -1.369594 1.355307 0.133177 4 6 0 -1.368616 -1.355666 0.134808 5 1 0 -2.912665 -1.256331 -1.390897 6 1 0 -2.913570 1.253022 -1.392407 7 1 0 -1.211085 2.441120 0.029082 8 1 0 -1.209324 -2.441489 0.032019 9 6 0 -0.964438 -0.760289 1.439246 10 1 0 -1.691518 -1.129632 2.215900 11 1 0 0.046384 -1.144651 1.745712 12 6 0 -0.964987 0.761792 1.438331 13 1 0 -1.692334 1.131544 2.214540 14 1 0 0.045557 1.147251 1.744333 15 8 0 1.886588 2.219751 0.097326 16 6 0 1.426230 1.140422 -0.238571 17 6 0 0.293642 0.704737 -1.100034 18 8 0 2.078638 0.001147 0.274737 19 6 0 0.294150 -0.705382 -1.099185 20 1 0 -0.064517 1.346010 -1.908870 21 6 0 1.427052 -1.139214 -0.237199 22 1 0 -0.063545 -1.347886 -1.907250 23 8 0 1.888187 -2.217807 0.099997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396751 0.000000 3 C 2.393923 1.394386 0.000000 4 C 1.394386 2.393923 2.710974 0.000000 5 H 1.099488 2.171132 3.394779 2.172954 0.000000 6 H 2.171132 1.099488 2.172954 3.394779 2.509353 7 H 3.396818 2.172229 1.102248 3.801523 4.310784 8 H 2.172229 3.396818 3.801524 1.102248 2.516081 9 C 2.494344 2.889243 2.519070 1.489763 3.471506 10 H 2.975304 3.465651 3.258265 2.118089 3.810018 11 H 3.395635 3.838170 3.294701 2.154475 4.313555 12 C 2.889243 2.494345 1.489763 2.519070 3.983817 13 H 3.465651 2.975304 2.118089 3.258266 4.493365 14 H 3.838170 3.395634 2.154475 3.294701 4.935378 15 O 5.163992 4.524229 3.369165 4.835429 6.109892 16 C 4.181508 3.781657 2.828605 3.765771 5.089036 17 C 2.985497 2.635072 2.170347 2.921163 3.769720 18 O 4.537009 4.537010 3.707303 3.707301 5.410055 19 C 2.635072 2.985497 2.921165 2.170345 3.266849 20 H 3.279114 2.643840 2.423484 3.629924 3.892611 21 C 3.781656 4.181508 3.765773 2.828604 4.491979 22 H 2.643841 3.279115 3.629926 2.423483 2.896979 23 O 4.524228 5.163992 4.835430 3.369164 5.118142 6 7 8 9 10 6 H 0.000000 7 H 2.516081 0.000000 8 H 4.310784 4.882611 0.000000 9 C 3.983817 3.506910 2.206057 0.000000 10 H 4.493365 4.214649 2.592839 1.126167 0.000000 11 H 4.935378 4.169628 2.489043 1.124018 1.800446 12 C 3.471506 2.206058 3.506910 1.522081 2.170241 13 H 3.810019 2.592840 4.214648 2.170241 2.261177 14 H 4.313555 2.489042 4.169629 2.179881 2.902414 15 O 5.118143 3.106322 5.596079 4.337020 5.339435 16 C 4.491980 2.952776 4.455273 3.484691 4.571425 17 C 3.266849 2.560104 3.665950 3.190143 4.277989 18 O 5.410055 4.103180 4.103179 3.346069 4.388719 19 C 3.769720 3.665951 2.560102 2.833847 3.887500 20 H 2.896978 2.503906 4.407129 4.056629 5.078353 21 C 5.089037 4.455273 2.952774 2.945043 3.967778 22 H 3.892612 4.407130 2.503906 3.515098 4.438276 23 O 6.109893 5.596080 3.106321 3.472091 4.298309 11 12 13 14 15 11 H 0.000000 12 C 2.179881 0.000000 13 H 2.902413 1.126167 0.000000 14 H 2.291903 1.124018 1.800446 0.000000 15 O 4.174055 3.472092 4.298311 2.693007 0.000000 16 C 3.326096 2.945044 3.967780 2.416240 1.220536 17 C 3.402887 2.833848 3.887501 2.889254 2.503282 18 O 2.758021 3.346070 4.388720 2.758022 2.233957 19 C 2.889253 3.190143 4.277989 3.402888 3.538913 20 H 4.423987 3.515098 4.438277 3.660262 2.931733 21 C 2.416239 3.484691 4.571426 3.326097 3.406718 22 H 3.660262 4.056630 5.078354 4.423988 4.533143 23 O 2.693006 4.337021 5.339436 4.174056 4.437559 16 17 18 19 20 16 C 0.000000 17 C 1.488186 0.000000 18 O 1.409634 2.360348 0.000000 19 C 2.330077 1.410120 2.360349 0.000000 20 H 2.248220 1.092577 3.342141 2.234377 0.000000 21 C 2.279637 2.330077 1.409634 1.488186 3.345983 22 H 3.345982 2.234377 3.342141 1.092577 2.693896 23 O 3.406719 3.538913 2.233957 2.503282 4.533143 21 22 23 21 C 0.000000 22 H 2.248220 0.000000 23 O 1.220536 2.931733 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 -2.306618 -0.698376 -0.663478 2 6 0 -2.306619 0.698375 -0.663478 3 6 0 -1.370582 1.355487 0.134238 4 6 0 -1.370580 -1.355487 0.134238 5 1 0 -2.915034 -1.254678 -1.390961 6 1 0 -2.915035 1.254675 -1.390961 7 1 0 -1.211711 2.441305 0.030750 8 1 0 -1.211709 -2.441306 0.030750 9 6 0 -0.965811 -0.761041 1.438917 10 1 0 -1.692800 -1.130589 2.215559 11 1 0 0.044961 -1.145951 1.744859 12 6 0 -0.965812 0.761041 1.438917 13 1 0 -1.692801 1.130588 2.215559 14 1 0 0.044959 1.145952 1.744859 15 8 0 1.885901 2.218780 0.097966 16 6 0 1.425057 1.139819 -0.238447 17 6 0 0.292063 0.705060 -1.099845 18 8 0 2.077203 0.000001 0.273986 19 6 0 0.292063 -0.705060 -1.099844 20 1 0 -0.066098 1.346948 -1.908192 21 6 0 1.425058 -1.139818 -0.238447 22 1 0 -0.066097 -1.346948 -1.908192 23 8 0 1.885902 -2.218779 0.097966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200811 0.8808825 0.6754309 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148966 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080699 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 0.861886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897099 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892500 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151518 13 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897099 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892500 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263264 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205198 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264537 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205196 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677298 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829382 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263263 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.148966 3 C -0.080699 4 C -0.080699 5 H 0.140078 6 H 0.140078 7 H 0.138114 8 H 0.138114 9 C -0.151518 10 H 0.102901 11 H 0.107500 12 C -0.151518 13 H 0.102901 14 H 0.107500 15 O -0.263264 16 C 0.322702 17 C -0.205198 18 O -0.264537 19 C -0.205196 20 H 0.170618 21 C 0.322702 22 H 0.170618 23 O -0.263263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008888 2 C -0.008888 3 C 0.057415 4 C 0.057415 9 C 0.058882 12 C 0.058882 15 O -0.263264 16 C 0.322702 17 C -0.034580 18 O -0.264537 19 C -0.034579 21 C 0.322702 23 O -0.263263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157087 2 C -0.157088 3 C -0.119372 4 C -0.119375 5 H 0.140654 6 H 0.140654 7 H 0.098356 8 H 0.098357 9 C -0.063188 10 H 0.058144 11 H 0.057116 12 C -0.063189 13 H 0.058144 14 H 0.057116 15 O -0.718158 16 C 1.154993 17 C -0.136115 18 O -0.819603 19 C -0.136112 20 H 0.094449 21 C 1.154992 22 H 0.094449 23 O -0.718158 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016433 2 C -0.016434 3 C -0.021016 4 C -0.021018 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052072 10 H 0.000000 11 H 0.000000 12 C 0.052072 13 H 0.000000 14 H 0.000000 15 O -0.718158 16 C 1.154993 17 C -0.041666 18 O -0.819603 19 C -0.041663 20 H 0.000000 21 C 1.154992 22 H 0.000000 23 O -0.718158 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= 0.0000 Z= -1.7787 Tot= 5.5641 N-N= 4.705621199416D+02 E-N=-7.441726322455D+02 KE=-1.462535652402D+02 Exact polarizability: 112.811 0.000 122.735 7.066 0.000 70.265 Approx polarizability: 87.616 0.000 117.863 8.103 0.000 51.677 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.2942 -1.2625 -1.2331 -0.0047 0.2661 1.1025 Low frequencies --- 1.9215 60.8588 123.8792 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3301083 16.5309386 8.9829206 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 -- -812.2941 60.8588 123.8792 Red. masses -- 7.0437 4.4894 7.1640 Frc consts -- 2.7383 0.0098 0.0648 IR Inten -- 96.8431 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 5 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 7 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 22 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2245 167.5032 218.9136 Red. masses -- 8.3667 14.3964 4.4346 Frc consts -- 0.0956 0.2380 0.1252 IR Inten -- 4.1519 0.3657 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 2 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 3 6 0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 4 6 0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 5 1 0.04 0.00 0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 6 1 0.04 0.00 0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 7 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 8 1 0.18 0.00 -0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 9 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 10 1 0.26 0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 0.11 11 1 0.24 -0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 0.16 12 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 13 1 0.26 -0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 -0.11 14 1 0.24 0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 -0.16 15 8 -0.29 0.01 0.19 -0.14 0.00 0.29 0.04 0.05 0.08 16 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 0.04 0.07 0.03 17 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 0.10 0.00 18 8 -0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 19 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 20 1 0.04 0.01 -0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 21 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 22 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 23 8 -0.29 -0.01 0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7719 257.8403 359.4549 Red. masses -- 3.8326 1.9109 3.0029 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3483 0.1316 2.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 4 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 5 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 6 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 7 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 8 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 11 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 15 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 16 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 19 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 20 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 21 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 22 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 23 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6312 446.5811 500.8239 Red. masses -- 11.0343 7.0433 2.1242 Frc consts -- 0.9920 0.8276 0.3139 IR Inten -- 19.5824 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 2 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 3 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 5 1 0.15 0.00 -0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 6 1 0.15 0.00 -0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 7 1 -0.12 0.03 0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 8 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 9 6 0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 10 1 0.10 -0.01 0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 11 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 12 6 0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 0.02 13 1 0.10 0.01 0.08 0.04 0.14 -0.04 0.17 0.01 0.16 14 1 0.06 -0.01 -0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 15 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 16 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 17 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 0.01 0.04 18 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 19 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 20 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 22 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 23 8 0.31 0.28 0.25 0.02 0.01 0.15 0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9252 581.9329 601.5175 Red. masses -- 6.2297 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4619 0.4700 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 2 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 3 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 4 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 5 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 6 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 7 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 10 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 11 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 15 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 16 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 17 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 18 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 19 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 21 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 22 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 23 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2435 698.0964 734.5213 Red. masses -- 6.7828 12.1765 6.0650 Frc consts -- 1.8167 3.4963 1.9279 IR Inten -- 9.2672 0.8744 4.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 -0.02 0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 4 6 -0.02 -0.13 0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 5 1 -0.07 0.06 0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 6 1 -0.07 -0.06 0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 7 1 -0.23 0.17 0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 8 1 -0.23 -0.17 0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 10 1 0.05 -0.02 0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 11 1 0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 -0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 13 1 0.05 0.02 0.04 0.01 0.00 0.01 0.04 0.00 0.04 14 1 0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 15 8 -0.05 0.05 0.08 0.13 0.37 0.07 0.09 0.11 -0.02 16 6 0.27 0.03 -0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 17 6 -0.05 0.03 0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 18 8 -0.13 0.00 0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 19 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 20 1 -0.29 -0.08 0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 6 0.27 -0.03 -0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 22 1 -0.29 0.08 0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 23 8 -0.05 -0.05 0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5547 802.3636 819.7781 Red. masses -- 5.8260 1.1456 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5785 72.0840 0.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 6 -0.04 0.03 -0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 3 6 -0.02 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 6 0.02 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 5 1 -0.01 0.01 0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 6 1 0.01 0.01 -0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 7 1 0.19 -0.06 -0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 8 1 -0.19 -0.06 0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 9 6 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 -0.05 0.02 -0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 11 1 -0.01 0.03 0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 12 6 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 0.05 0.02 0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 0.01 0.03 -0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 8 0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 -0.02 -0.24 0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.02 -0.24 -0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 20 1 -0.24 -0.22 0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 6 -0.25 0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 22 1 0.24 -0.22 -0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 23 8 -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6020 891.9260 971.0786 Red. masses -- 1.5092 1.1532 1.4849 Frc consts -- 0.6848 0.5405 0.8250 IR Inten -- 1.2851 13.6378 1.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 4 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 5 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 6 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 7 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 8 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 10 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 11 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 14 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 15 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 21 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 22 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 23 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7608 984.8478 996.8661 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0538 2.7343 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 2 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 5 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 6 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 7 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 8 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 9 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 11 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 12 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 15 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 18 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 21 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 22 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1416 1063.8592 1068.9967 Red. masses -- 1.6383 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0559 1.9132 19.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 3 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 4 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 5 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 6 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 7 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 8 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 11 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 15 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 16 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 17 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 18 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 19 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 20 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 21 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 22 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 23 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9804 1099.5930 1101.8458 Red. masses -- 1.1726 5.1549 1.6995 Frc consts -- 0.8298 3.6723 1.2156 IR Inten -- 3.2194 2.8533 9.3881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 3 6 -0.01 0.01 0.02 -0.01 0.02 0.02 0.06 0.08 -0.08 4 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.06 0.08 0.08 5 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 0.15 -0.36 0.20 6 1 -0.01 0.00 0.01 -0.01 0.03 0.02 -0.15 -0.36 -0.20 7 1 0.13 -0.01 0.04 0.15 0.00 0.09 -0.15 0.11 -0.02 8 1 0.13 0.01 0.04 0.15 0.00 0.09 0.15 0.11 0.02 9 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.01 -0.10 10 1 0.01 0.11 0.04 0.00 0.10 0.04 -0.12 -0.17 -0.27 11 1 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 -0.07 -0.26 -0.12 12 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.10 13 1 0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 -0.17 0.27 14 1 -0.02 0.03 -0.03 -0.01 0.00 -0.01 0.07 -0.26 0.12 15 8 0.01 0.03 0.01 0.06 0.13 0.04 0.00 -0.01 0.00 16 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 -0.01 0.00 17 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 0.04 -0.02 -0.01 18 8 -0.02 0.00 -0.01 0.23 0.00 0.17 0.00 0.03 0.00 19 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 -0.04 -0.02 0.01 20 1 0.32 0.56 0.22 -0.36 -0.22 -0.33 -0.11 0.09 0.14 21 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 -0.01 0.00 22 1 0.32 -0.56 0.22 -0.36 0.22 -0.33 0.11 0.09 -0.14 23 8 0.01 -0.03 0.01 0.06 -0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6163 1167.4977 1182.3554 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3454 3.2304 0.6740 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 3 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 5 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 6 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 7 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 8 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.38 0.29 0.01 0.51 0.17 0.05 0.10 0.12 11 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 12 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 14 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6960 1203.0952 1208.2669 Red. masses -- 1.4770 1.5014 2.0282 Frc consts -- 1.2504 1.2804 1.7446 IR Inten -- 91.9736 0.8589 162.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 3 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 5 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 6 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 7 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 8 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 9 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 11 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 12 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 15 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 16 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 19 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 20 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 21 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 22 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7550 1304.0016 1335.8874 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0075 2.6397 1.3887 IR Inten -- 3.2016 0.0548 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 3 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 5 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 6 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 7 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 8 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 11 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 20 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 21 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 22 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5449 1401.5423 1409.4202 Red. masses -- 8.1493 1.1166 3.5023 Frc consts -- 9.2975 1.2923 4.0991 IR Inten -- 220.4148 5.3849 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 5 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 6 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 7 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 8 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 9 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 11 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 12 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 13 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 14 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 15 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 21 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1992 1442.3977 1470.7118 Red. masses -- 1.1212 2.2877 6.0529 Frc consts -- 1.3230 2.8042 7.7138 IR Inten -- 3.2355 2.8753 95.6439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 2 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 3 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 4 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 5 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 6 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 7 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 8 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 10 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 11 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 14 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 22 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1386 1665.6934 1691.7402 Red. masses -- 4.5788 9.5868 8.3908 Frc consts -- 6.4324 15.6715 14.1488 IR Inten -- 1.9051 14.3354 17.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.23 -0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 -0.09 0.23 -0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 3 6 0.17 0.01 0.22 0.11 0.12 0.16 0.26 0.13 0.31 4 6 0.17 -0.01 0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 5 1 -0.26 0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 0.03 6 1 -0.26 -0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 7 1 -0.25 0.05 -0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 8 1 -0.25 -0.05 -0.29 0.10 -0.10 0.08 0.04 0.15 0.13 9 6 -0.03 -0.03 -0.08 0.00 0.02 -0.03 0.03 0.01 0.08 10 1 0.00 -0.08 -0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 11 1 -0.03 -0.12 -0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 12 6 -0.03 0.03 -0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 13 1 0.00 0.08 -0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 14 1 -0.03 0.12 -0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 15 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 20 1 0.07 -0.02 0.01 0.09 -0.05 0.18 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 22 1 0.07 0.02 0.01 0.09 0.05 0.18 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6459 2176.0221 2980.7309 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1406 35.9077 5.6898 IR Inten -- 632.3350 202.3582 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 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 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 11 1 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 0.38 14 1 0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 15 8 0.15 0.34 0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 16 6 -0.26 -0.49 -0.19 0.23 0.53 0.17 0.00 0.00 0.00 17 6 0.03 0.04 0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.03 0.04 -0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 20 1 0.00 -0.02 -0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 6 0.26 -0.49 0.19 0.23 -0.53 0.17 0.00 0.00 0.00 22 1 0.00 -0.02 0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 23 8 -0.15 0.34 -0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4057 3071.9414 3073.1783 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1010 11.7130 4.7074 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 11 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 14 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3165.2127 3166.3799 3186.6585 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6873 4.6753 32.5400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 5 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 6 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 7 1 0.10 0.69 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 8 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 -- 3196.8593 3224.5110 3230.6070 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2425 46.3190 82.8263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 20 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 -0.23 0.41 -0.52 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 -0.23 -0.41 -0.52 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.197722048.787772671.98492 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22008 0.88088 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.0 (Joules/Mol) 116.27797 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.23 200.31 241.00 314.97 (Kelvin) 337.78 370.97 517.17 562.03 642.53 720.57 798.41 837.27 865.45 970.08 1004.40 1056.81 1110.09 1154.42 1179.48 1262.67 1283.28 1397.16 1405.34 1416.97 1434.27 1523.87 1530.65 1538.05 1576.87 1582.07 1585.31 1669.87 1679.77 1701.14 1724.65 1730.98 1738.42 1788.04 1876.17 1922.04 2002.12 2016.50 2027.84 2036.15 2075.29 2116.02 2221.67 2396.56 2434.03 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.89 4599.56 4639.35 4648.12 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165022D-68 -68.782458 -158.377463 Total V=0 0.281700D+17 16.449786 37.877033 Vib (Bot) 0.173461D-82 -82.760799 -190.563782 Vib (Bot) 1 0.339281D+01 0.530559 1.221657 Vib (Bot) 2 0.164815D+01 0.216996 0.499651 Vib (Bot) 3 0.146079D+01 0.164589 0.378979 Vib (Bot) 4 0.120409D+01 0.080659 0.185725 Vib (Bot) 5 0.903981D+00 -0.043841 -0.100947 Vib (Bot) 6 0.837169D+00 -0.077187 -0.177730 Vib (Bot) 7 0.754100D+00 -0.122571 -0.282230 Vib (Bot) 8 0.510098D+00 -0.292347 -0.673153 Vib (Bot) 9 0.459385D+00 -0.337823 -0.777867 Vib (Bot) 10 0.385064D+00 -0.414467 -0.954346 Vib (Bot) 11 0.327925D+00 -0.484225 -1.114969 Vib (Bot) 12 0.281461D+00 -0.550582 -1.267762 Vib (Bot) 13 0.261348D+00 -0.582781 -1.341902 Vib (Bot) 14 0.247851D+00 -0.605809 -1.394928 Vib (V=0) 0.296105D+03 2.471446 5.690714 Vib (V=0) 1 0.392945D+01 0.594332 1.368500 Vib (V=0) 2 0.222232D+01 0.346807 0.798552 Vib (V=0) 3 0.204399D+01 0.310480 0.714906 Vib (V=0) 4 0.180378D+01 0.256183 0.589883 Vib (V=0) 5 0.153304D+01 0.185555 0.427256 Vib (V=0) 6 0.147512D+01 0.168826 0.388737 Vib (V=0) 7 0.140480D+01 0.147615 0.339896 Vib (V=0) 8 0.121428D+01 0.084320 0.194153 Vib (V=0) 9 0.117900D+01 0.071512 0.164662 Vib (V=0) 10 0.113109D+01 0.053497 0.123181 Vib (V=0) 11 0.109794D+01 0.040580 0.093438 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106418D+01 0.027016 0.062208 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008025 13.833989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003103 0.000005050 -0.000005166 2 6 -0.000003120 -0.000005045 -0.000005178 3 6 0.000013086 0.000000764 -0.000005669 4 6 0.000012962 -0.000000790 -0.000005526 5 1 -0.000001035 -0.000000009 0.000001145 6 1 -0.000001045 0.000000010 0.000001153 7 1 -0.000001985 0.000001163 0.000001248 8 1 -0.000001942 -0.000001135 0.000001214 9 6 -0.000000555 0.000000116 0.000001979 10 1 0.000000234 -0.000000017 0.000000082 11 1 0.000000000 0.000000267 -0.000000212 12 6 -0.000000543 -0.000000122 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,-0.00000125,0.00000194,0.00000114,-0.00000121,0.00000055,-0.00000012, -0.00000198,-0.00000023,0.00000002,-0.00000008,0.,-0.00000027,0.000000 21,0.00000054,0.00000012,-0.00000200,-0.00000024,-0.00000001,-0.000000 08,0.,0.00000027,0.00000021,0.00000048,0.00000061,0.00000017,-0.000004 31,-0.00000171,-0.00000048,0.00001072,-0.00000930,-0.00000748,-0.00000 023,-0.00000002,-0.00000012,0.00001058,0.00000932,-0.00000742,-0.00000 011,-0.00000057,0.00000129,-0.00000431,0.00000169,-0.00000043,-0.00000 010,0.00000057,0.00000126,0.00000048,-0.00000059,0.00000017|||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 14:46:16 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 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; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------- Exo2Opt ------- Redundant internal coordinates taken from checkpoint file: D:\Computational Lab\Module 3\Exo2Opt.chk Charge = 0 Multiplicity = 1 C,0,-2.3046594747,-0.6993723694,-0.6635736891 C,0,-2.3051632337,0.6973781864,-0.6644138392 C,0,-1.3695944544,1.355307208,0.1331773961 C,0,-1.3686160549,-1.355666261,0.1348076172 H,0,-2.9126649532,-1.2563305753,-1.3908973585 H,0,-2.9135696222,1.2530222179,-1.3924071253 H,0,-1.2110845154,2.4411200405,0.0290818203 H,0,-1.2093243317,-2.4414892873,0.032019408 C,0,-0.9644383423,-0.7602892555,1.4392460554 H,0,-1.6915183947,-1.129632325,2.2159000119 H,0,0.046383589,-1.1446512688,1.7457120587 C,0,-0.9649874964,0.7617915984,1.4383306521 H,0,-1.6923340014,1.1315439089,2.2145402839 H,0,0.0455567853,1.1472512907,1.7443333362 O,0,1.8865880898,2.2197513982,0.0973264426 C,0,1.4262303746,1.1404218654,-0.2385707039 C,0,0.2936418584,0.7047368452,-1.1000337974 O,0,2.0786380875,0.0011471765,0.2747369632 C,0,0.2941495791,-0.7053824653,-1.0991850572 H,0,-0.0645168752,1.346009627,-1.9088704434 C,0,1.4270516536,-1.1392141976,-0.2371987146 H,0,-0.0635453941,-1.3478859063,-1.9072500383 O,0,1.8881869074,-2.2178067517,0.0999966514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1703 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,19) 2.1703 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1158 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3954 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7676 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1158 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3954 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7676 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.4824 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.6939 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 92.7357 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.8576 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 97.5515 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 99.802 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.4824 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 119.6939 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 92.7358 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.8576 calculate D2E/DX2 analytically ! ! A17 A(8,4,19) 97.5516 calculate D2E/DX2 analytically ! ! A18 A(9,4,19) 99.802 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.3149 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.2463 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.517 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2855 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1563 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0257 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 113.517 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.3149 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.2463 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1563 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.0257 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2855 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 134.8498 calculate D2E/DX2 analytically ! ! A32 A(15,16,18) 116.099 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 109.051 calculate D2E/DX2 analytically ! ! A34 A(3,17,16) 99.5876 calculate D2E/DX2 analytically ! ! A35 A(3,17,19) 107.4389 calculate D2E/DX2 analytically ! ! A36 A(3,17,20) 89.6272 calculate D2E/DX2 analytically ! ! A37 A(16,17,19) 106.9861 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.4101 calculate D2E/DX2 analytically ! ! A39 A(19,17,20) 125.9798 calculate D2E/DX2 analytically ! ! A40 A(16,18,21) 107.9172 calculate D2E/DX2 analytically ! ! A41 A(4,19,17) 107.4389 calculate D2E/DX2 analytically ! ! A42 A(4,19,21) 99.5876 calculate D2E/DX2 analytically ! ! A43 A(4,19,22) 89.6273 calculate D2E/DX2 analytically ! ! A44 A(17,19,21) 106.9861 calculate D2E/DX2 analytically ! ! A45 A(17,19,22) 125.9797 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 120.4101 calculate D2E/DX2 analytically ! ! A47 A(18,21,19) 109.051 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 116.099 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 134.8498 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3453 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.3453 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -168.9654 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 34.3627 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -68.5492 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.3424 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -155.3294 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,19) 101.7587 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 168.9653 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -34.3627 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 68.5491 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.3425 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 155.3295 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) -101.7587 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 32.8826 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) -87.816 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) 156.8391 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -169.4034 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) 69.898 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) -45.4469 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) -65.9924 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) 173.3091 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) 57.9642 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -170.6895 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,19) -59.3673 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,20) 68.4955 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 68.0701 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,19) 179.3923 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,20) -52.7449 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -49.9235 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,19) 61.3988 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,20) -170.7385 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 87.816 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -156.8391 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -32.8826 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -69.8979 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 45.447 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.4035 calculate D2E/DX2 analytically ! ! D41 D(19,4,9,10) -173.309 calculate D2E/DX2 analytically ! ! D42 D(19,4,9,11) -57.9641 calculate D2E/DX2 analytically ! ! D43 D(19,4,9,12) 65.9924 calculate D2E/DX2 analytically ! ! D44 D(1,4,19,17) 59.3673 calculate D2E/DX2 analytically ! ! D45 D(1,4,19,21) 170.6895 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,22) -68.4955 calculate D2E/DX2 analytically ! ! D47 D(8,4,19,17) -179.3923 calculate D2E/DX2 analytically ! ! D48 D(8,4,19,21) -68.0701 calculate D2E/DX2 analytically ! ! D49 D(8,4,19,22) 52.7449 calculate D2E/DX2 analytically ! ! D50 D(9,4,19,17) -61.3987 calculate D2E/DX2 analytically ! ! D51 D(9,4,19,21) 49.9235 calculate D2E/DX2 analytically ! ! D52 D(9,4,19,22) 170.7385 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) 119.6551 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) -124.0763 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -119.6551 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2686 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 124.0764 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2685 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,3) -69.0575 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,19) 179.2642 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,20) 26.1918 calculate D2E/DX2 analytically ! ! D65 D(18,16,17,3) 111.1094 calculate D2E/DX2 analytically ! ! D66 D(18,16,17,19) -0.5688 calculate D2E/DX2 analytically ! ! D67 D(18,16,17,20) -153.6412 calculate D2E/DX2 analytically ! ! D68 D(15,16,18,21) -178.9435 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,21) 0.9247 calculate D2E/DX2 analytically ! ! D70 D(3,17,19,4) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,17,19,21) -106.1705 calculate D2E/DX2 analytically ! ! D72 D(3,17,19,22) 102.6873 calculate D2E/DX2 analytically ! ! D73 D(16,17,19,4) 106.1705 calculate D2E/DX2 analytically ! ! D74 D(16,17,19,21) 0.0 calculate D2E/DX2 analytically ! ! D75 D(16,17,19,22) -151.1422 calculate D2E/DX2 analytically ! ! D76 D(20,17,19,4) -102.6872 calculate D2E/DX2 analytically ! ! D77 D(20,17,19,21) 151.1423 calculate D2E/DX2 analytically ! ! D78 D(20,17,19,22) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(16,18,21,19) -0.9247 calculate D2E/DX2 analytically ! ! D80 D(16,18,21,23) 178.9435 calculate D2E/DX2 analytically ! ! D81 D(4,19,21,18) -111.1095 calculate D2E/DX2 analytically ! ! D82 D(4,19,21,23) 69.0575 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,18) 0.5689 calculate D2E/DX2 analytically ! ! D84 D(17,19,21,23) -179.2642 calculate D2E/DX2 analytically ! ! D85 D(22,19,21,18) 153.6411 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,23) -26.1919 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304659 -0.699372 -0.663574 2 6 0 -2.305163 0.697378 -0.664414 3 6 0 -1.369594 1.355307 0.133177 4 6 0 -1.368616 -1.355666 0.134808 5 1 0 -2.912665 -1.256331 -1.390897 6 1 0 -2.913570 1.253022 -1.392407 7 1 0 -1.211085 2.441120 0.029082 8 1 0 -1.209324 -2.441489 0.032019 9 6 0 -0.964438 -0.760289 1.439246 10 1 0 -1.691518 -1.129632 2.215900 11 1 0 0.046384 -1.144651 1.745712 12 6 0 -0.964987 0.761792 1.438331 13 1 0 -1.692334 1.131544 2.214540 14 1 0 0.045557 1.147251 1.744333 15 8 0 1.886588 2.219751 0.097326 16 6 0 1.426230 1.140422 -0.238571 17 6 0 0.293642 0.704737 -1.100034 18 8 0 2.078638 0.001147 0.274737 19 6 0 0.294150 -0.705382 -1.099185 20 1 0 -0.064517 1.346010 -1.908870 21 6 0 1.427052 -1.139214 -0.237199 22 1 0 -0.063545 -1.347886 -1.907250 23 8 0 1.888187 -2.217807 0.099997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396751 0.000000 3 C 2.393923 1.394386 0.000000 4 C 1.394386 2.393923 2.710974 0.000000 5 H 1.099488 2.171132 3.394779 2.172954 0.000000 6 H 2.171132 1.099488 2.172954 3.394779 2.509353 7 H 3.396818 2.172229 1.102248 3.801523 4.310784 8 H 2.172229 3.396818 3.801524 1.102248 2.516081 9 C 2.494344 2.889243 2.519070 1.489763 3.471506 10 H 2.975304 3.465651 3.258265 2.118089 3.810018 11 H 3.395635 3.838170 3.294701 2.154475 4.313555 12 C 2.889243 2.494345 1.489763 2.519070 3.983817 13 H 3.465651 2.975304 2.118089 3.258266 4.493365 14 H 3.838170 3.395634 2.154475 3.294701 4.935378 15 O 5.163992 4.524229 3.369165 4.835429 6.109892 16 C 4.181508 3.781657 2.828605 3.765771 5.089036 17 C 2.985497 2.635072 2.170347 2.921163 3.769720 18 O 4.537009 4.537010 3.707303 3.707301 5.410055 19 C 2.635072 2.985497 2.921165 2.170345 3.266849 20 H 3.279114 2.643840 2.423484 3.629924 3.892611 21 C 3.781656 4.181508 3.765773 2.828604 4.491979 22 H 2.643841 3.279115 3.629926 2.423483 2.896979 23 O 4.524228 5.163992 4.835430 3.369164 5.118142 6 7 8 9 10 6 H 0.000000 7 H 2.516081 0.000000 8 H 4.310784 4.882611 0.000000 9 C 3.983817 3.506910 2.206057 0.000000 10 H 4.493365 4.214649 2.592839 1.126167 0.000000 11 H 4.935378 4.169628 2.489043 1.124018 1.800446 12 C 3.471506 2.206058 3.506910 1.522081 2.170241 13 H 3.810019 2.592840 4.214648 2.170241 2.261177 14 H 4.313555 2.489042 4.169629 2.179881 2.902414 15 O 5.118143 3.106322 5.596079 4.337020 5.339435 16 C 4.491980 2.952776 4.455273 3.484691 4.571425 17 C 3.266849 2.560104 3.665950 3.190143 4.277989 18 O 5.410055 4.103180 4.103179 3.346069 4.388719 19 C 3.769720 3.665951 2.560102 2.833847 3.887500 20 H 2.896978 2.503906 4.407129 4.056629 5.078353 21 C 5.089037 4.455273 2.952774 2.945043 3.967778 22 H 3.892612 4.407130 2.503906 3.515098 4.438276 23 O 6.109893 5.596080 3.106321 3.472091 4.298309 11 12 13 14 15 11 H 0.000000 12 C 2.179881 0.000000 13 H 2.902413 1.126167 0.000000 14 H 2.291903 1.124018 1.800446 0.000000 15 O 4.174055 3.472092 4.298311 2.693007 0.000000 16 C 3.326096 2.945044 3.967780 2.416240 1.220536 17 C 3.402887 2.833848 3.887501 2.889254 2.503282 18 O 2.758021 3.346070 4.388720 2.758022 2.233957 19 C 2.889253 3.190143 4.277989 3.402888 3.538913 20 H 4.423987 3.515098 4.438277 3.660262 2.931733 21 C 2.416239 3.484691 4.571426 3.326097 3.406718 22 H 3.660262 4.056630 5.078354 4.423988 4.533143 23 O 2.693006 4.337021 5.339436 4.174056 4.437559 16 17 18 19 20 16 C 0.000000 17 C 1.488186 0.000000 18 O 1.409634 2.360348 0.000000 19 C 2.330077 1.410120 2.360349 0.000000 20 H 2.248220 1.092577 3.342141 2.234377 0.000000 21 C 2.279637 2.330077 1.409634 1.488186 3.345983 22 H 3.345982 2.234377 3.342141 1.092577 2.693896 23 O 3.406719 3.538913 2.233957 2.503282 4.533143 21 22 23 21 C 0.000000 22 H 2.248220 0.000000 23 O 1.220536 2.931733 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 -2.306618 -0.698376 -0.663478 2 6 0 -2.306619 0.698375 -0.663478 3 6 0 -1.370582 1.355487 0.134238 4 6 0 -1.370580 -1.355487 0.134238 5 1 0 -2.915034 -1.254678 -1.390961 6 1 0 -2.915035 1.254675 -1.390961 7 1 0 -1.211711 2.441305 0.030750 8 1 0 -1.211709 -2.441306 0.030750 9 6 0 -0.965811 -0.761041 1.438917 10 1 0 -1.692800 -1.130589 2.215559 11 1 0 0.044961 -1.145951 1.744859 12 6 0 -0.965812 0.761041 1.438917 13 1 0 -1.692801 1.130588 2.215559 14 1 0 0.044959 1.145952 1.744859 15 8 0 1.885901 2.218780 0.097966 16 6 0 1.425057 1.139819 -0.238447 17 6 0 0.292063 0.705060 -1.099845 18 8 0 2.077203 0.000001 0.273986 19 6 0 0.292063 -0.705060 -1.099844 20 1 0 -0.066098 1.346948 -1.908192 21 6 0 1.425058 -1.139818 -0.238447 22 1 0 -0.066097 -1.346948 -1.908192 23 8 0 1.885902 -2.218779 0.097966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200811 0.8808825 0.6754309 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5621199416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\Computational Lab\Module 3\Exo2 Opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198521529E-01 A.U. after 2 cycles Convg = 0.3501D-09 -V/T = 0.9997 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148966 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080699 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 0.861886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897099 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892500 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151518 13 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897099 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892500 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263264 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205198 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264537 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205196 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677298 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829382 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263263 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.148966 3 C -0.080699 4 C -0.080699 5 H 0.140078 6 H 0.140078 7 H 0.138114 8 H 0.138114 9 C -0.151518 10 H 0.102901 11 H 0.107500 12 C -0.151518 13 H 0.102901 14 H 0.107500 15 O -0.263264 16 C 0.322702 17 C -0.205198 18 O -0.264537 19 C -0.205196 20 H 0.170618 21 C 0.322702 22 H 0.170618 23 O -0.263263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008888 2 C -0.008888 3 C 0.057415 4 C 0.057415 9 C 0.058882 12 C 0.058882 15 O -0.263264 16 C 0.322702 17 C -0.034580 18 O -0.264537 19 C -0.034579 21 C 0.322702 23 O -0.263263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157087 2 C -0.157088 3 C -0.119372 4 C -0.119375 5 H 0.140654 6 H 0.140654 7 H 0.098356 8 H 0.098357 9 C -0.063188 10 H 0.058144 11 H 0.057116 12 C -0.063189 13 H 0.058144 14 H 0.057116 15 O -0.718158 16 C 1.154993 17 C -0.136115 18 O -0.819603 19 C -0.136112 20 H 0.094449 21 C 1.154992 22 H 0.094449 23 O -0.718158 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016433 2 C -0.016434 3 C -0.021016 4 C -0.021018 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052072 10 H 0.000000 11 H 0.000000 12 C 0.052072 13 H 0.000000 14 H 0.000000 15 O -0.718158 16 C 1.154993 17 C -0.041666 18 O -0.819603 19 C -0.041663 20 H 0.000000 21 C 1.154992 22 H 0.000000 23 O -0.718158 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= 0.0000 Z= -1.7787 Tot= 5.5641 N-N= 4.705621199416D+02 E-N=-7.441726322392D+02 KE=-1.462535652507D+02 Exact polarizability: 112.811 0.000 122.735 7.066 0.000 70.265 Approx polarizability: 87.616 0.000 117.863 8.103 0.000 51.677 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 --- -812.2941 -1.2625 -1.2331 -0.0047 0.2661 1.1025 Low frequencies --- 1.9215 60.8588 123.8792 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3301086 16.5309388 8.9829207 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 -- -812.2941 60.8588 123.8792 Red. masses -- 7.0437 4.4894 7.1640 Frc consts -- 2.7383 0.0098 0.0648 IR Inten -- 96.8431 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 5 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 7 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 22 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2245 167.5032 218.9136 Red. masses -- 8.3667 14.3964 4.4346 Frc consts -- 0.0956 0.2380 0.1252 IR Inten -- 4.1519 0.3657 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 2 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 3 6 0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 4 6 0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 5 1 0.04 0.00 0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 6 1 0.04 0.00 0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 7 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 8 1 0.18 0.00 -0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 9 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 10 1 0.26 0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 0.11 11 1 0.24 -0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 0.16 12 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 13 1 0.26 -0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 -0.11 14 1 0.24 0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 -0.16 15 8 -0.29 0.01 0.19 -0.14 0.00 0.29 0.04 0.05 0.08 16 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 0.04 0.07 0.03 17 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 0.10 0.00 18 8 -0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 19 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 20 1 0.04 0.01 -0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 21 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 22 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 23 8 -0.29 -0.01 0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7719 257.8403 359.4549 Red. masses -- 3.8326 1.9109 3.0029 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3483 0.1316 2.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 4 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 5 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 6 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 7 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 8 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 11 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 15 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 16 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 19 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 20 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 21 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 22 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 23 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6312 446.5811 500.8239 Red. masses -- 11.0343 7.0433 2.1242 Frc consts -- 0.9920 0.8276 0.3139 IR Inten -- 19.5824 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 2 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 3 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 5 1 0.15 0.00 -0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 6 1 0.15 0.00 -0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 7 1 -0.12 0.03 0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 8 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 9 6 0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 10 1 0.10 -0.01 0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 11 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 12 6 0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 0.02 13 1 0.10 0.01 0.08 0.04 0.14 -0.04 0.17 0.01 0.16 14 1 0.06 -0.01 -0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 15 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 16 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 17 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 0.01 0.04 18 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 19 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 20 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 22 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 23 8 0.31 0.28 0.25 0.02 0.01 0.15 0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9252 581.9329 601.5175 Red. masses -- 6.2297 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4619 0.4700 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 2 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 3 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 4 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 5 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 6 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 7 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 10 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 11 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 15 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 16 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 17 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 18 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 19 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 21 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 22 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 23 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2435 698.0964 734.5213 Red. masses -- 6.7828 12.1765 6.0650 Frc consts -- 1.8167 3.4963 1.9279 IR Inten -- 9.2672 0.8744 4.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 -0.02 0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 4 6 -0.02 -0.13 0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 5 1 -0.07 0.06 0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 6 1 -0.07 -0.06 0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 7 1 -0.23 0.17 0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 8 1 -0.23 -0.17 0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 10 1 0.05 -0.02 0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 11 1 0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 -0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 13 1 0.05 0.02 0.04 0.01 0.00 0.01 0.04 0.00 0.04 14 1 0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 15 8 -0.05 0.05 0.08 0.13 0.37 0.07 0.09 0.11 -0.02 16 6 0.27 0.03 -0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 17 6 -0.05 0.03 0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 18 8 -0.13 0.00 0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 19 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 20 1 -0.29 -0.08 0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 6 0.27 -0.03 -0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 22 1 -0.29 0.08 0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 23 8 -0.05 -0.05 0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5547 802.3636 819.7781 Red. masses -- 5.8260 1.1456 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5785 72.0840 0.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 6 -0.04 0.03 -0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 3 6 -0.02 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 6 0.02 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 5 1 -0.01 0.01 0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 6 1 0.01 0.01 -0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 7 1 0.19 -0.06 -0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 8 1 -0.19 -0.06 0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 9 6 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 -0.05 0.02 -0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 11 1 -0.01 0.03 0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 12 6 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 0.05 0.02 0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 0.01 0.03 -0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 8 0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 -0.02 -0.24 0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.02 -0.24 -0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 20 1 -0.24 -0.22 0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 6 -0.25 0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 22 1 0.24 -0.22 -0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 23 8 -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6020 891.9260 971.0786 Red. masses -- 1.5092 1.1532 1.4849 Frc consts -- 0.6848 0.5405 0.8250 IR Inten -- 1.2851 13.6378 1.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 4 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 5 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 6 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 7 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 8 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 10 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 11 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 14 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 15 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 21 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 22 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 23 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7608 984.8478 996.8661 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0538 2.7343 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 2 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 5 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 6 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 7 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 8 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 9 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 11 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 12 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 15 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 18 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 21 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 22 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1416 1063.8592 1068.9967 Red. masses -- 1.6383 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0559 1.9132 19.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 3 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 4 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 5 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 6 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 7 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 8 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 11 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 15 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 16 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 17 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 18 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 19 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 20 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 21 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 22 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 23 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9804 1099.5930 1101.8458 Red. masses -- 1.1726 5.1549 1.6995 Frc consts -- 0.8298 3.6723 1.2156 IR Inten -- 3.2194 2.8533 9.3881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 3 6 -0.01 0.01 0.02 -0.01 0.02 0.02 0.06 0.08 -0.08 4 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.06 0.08 0.08 5 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 0.15 -0.36 0.20 6 1 -0.01 0.00 0.01 -0.01 0.03 0.02 -0.15 -0.36 -0.20 7 1 0.13 -0.01 0.04 0.15 0.00 0.09 -0.15 0.11 -0.02 8 1 0.13 0.01 0.04 0.15 0.00 0.09 0.15 0.11 0.02 9 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.01 -0.10 10 1 0.01 0.11 0.04 0.00 0.10 0.04 -0.12 -0.17 -0.27 11 1 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 -0.07 -0.26 -0.12 12 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.10 13 1 0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 -0.17 0.27 14 1 -0.02 0.03 -0.03 -0.01 0.00 -0.01 0.07 -0.26 0.12 15 8 0.01 0.03 0.01 0.06 0.13 0.04 0.00 -0.01 0.00 16 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 -0.01 0.00 17 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 0.04 -0.02 -0.01 18 8 -0.02 0.00 -0.01 0.23 0.00 0.17 0.00 0.03 0.00 19 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 -0.04 -0.02 0.01 20 1 0.32 0.56 0.22 -0.36 -0.22 -0.33 -0.11 0.09 0.14 21 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 -0.01 0.00 22 1 0.32 -0.56 0.22 -0.36 0.22 -0.33 0.11 0.09 -0.14 23 8 0.01 -0.03 0.01 0.06 -0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6163 1167.4977 1182.3554 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3454 3.2304 0.6740 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 3 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 5 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 6 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 7 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 8 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.38 0.29 0.01 0.51 0.17 0.05 0.10 0.12 11 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 12 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 14 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6960 1203.0952 1208.2669 Red. masses -- 1.4770 1.5014 2.0282 Frc consts -- 1.2504 1.2804 1.7446 IR Inten -- 91.9736 0.8589 162.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 3 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 5 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 6 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 7 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 8 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 9 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 11 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 12 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 15 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 16 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 19 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 20 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 21 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 22 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7550 1304.0016 1335.8874 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0075 2.6397 1.3887 IR Inten -- 3.2016 0.0548 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 3 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 5 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 6 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 7 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 8 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 11 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 20 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 21 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 22 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5449 1401.5423 1409.4202 Red. masses -- 8.1493 1.1166 3.5023 Frc consts -- 9.2975 1.2923 4.0991 IR Inten -- 220.4148 5.3849 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 5 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 6 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 7 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 8 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 9 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 11 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 12 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 13 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 14 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 15 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 21 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1992 1442.3977 1470.7118 Red. masses -- 1.1212 2.2877 6.0529 Frc consts -- 1.3230 2.8042 7.7138 IR Inten -- 3.2355 2.8753 95.6439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 2 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 3 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 4 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 5 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 6 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 7 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 8 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 10 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 11 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 14 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 22 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1386 1665.6934 1691.7402 Red. masses -- 4.5788 9.5868 8.3908 Frc consts -- 6.4324 15.6715 14.1488 IR Inten -- 1.9051 14.3354 17.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.23 -0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 -0.09 0.23 -0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 3 6 0.17 0.01 0.22 0.11 0.12 0.16 0.26 0.13 0.31 4 6 0.17 -0.01 0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 5 1 -0.26 0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 0.03 6 1 -0.26 -0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 7 1 -0.25 0.05 -0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 8 1 -0.25 -0.05 -0.29 0.10 -0.10 0.08 0.04 0.15 0.13 9 6 -0.03 -0.03 -0.08 0.00 0.02 -0.03 0.03 0.01 0.08 10 1 0.00 -0.08 -0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 11 1 -0.03 -0.12 -0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 12 6 -0.03 0.03 -0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 13 1 0.00 0.08 -0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 14 1 -0.03 0.12 -0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 15 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 20 1 0.07 -0.02 0.01 0.09 -0.05 0.18 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 22 1 0.07 0.02 0.01 0.09 0.05 0.18 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6459 2176.0221 2980.7309 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1406 35.9077 5.6898 IR Inten -- 632.3350 202.3582 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 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 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 11 1 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 0.38 14 1 0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 15 8 0.15 0.34 0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 16 6 -0.26 -0.49 -0.19 0.23 0.53 0.17 0.00 0.00 0.00 17 6 0.03 0.04 0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.03 0.04 -0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 20 1 0.00 -0.02 -0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 6 0.26 -0.49 0.19 0.23 -0.53 0.17 0.00 0.00 0.00 22 1 0.00 -0.02 0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 23 8 -0.15 0.34 -0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4057 3071.9414 3073.1783 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1010 11.7130 4.7074 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 11 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 14 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3165.2127 3166.3799 3186.6585 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6873 4.6753 32.5400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 5 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 6 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 7 1 0.10 0.69 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 8 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 -- 3196.8593 3224.5110 3230.6070 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2425 46.3190 82.8263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 20 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 -0.23 0.41 -0.52 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 -0.23 -0.41 -0.52 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.197722048.787772671.98492 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22008 0.88088 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.0 (Joules/Mol) 116.27797 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.23 200.31 241.00 314.97 (Kelvin) 337.78 370.97 517.17 562.03 642.53 720.57 798.41 837.27 865.45 970.08 1004.40 1056.81 1110.09 1154.42 1179.48 1262.67 1283.28 1397.16 1405.34 1416.97 1434.27 1523.87 1530.65 1538.05 1576.87 1582.07 1585.31 1669.87 1679.77 1701.14 1724.65 1730.98 1738.42 1788.04 1876.17 1922.04 2002.12 2016.50 2027.84 2036.15 2075.29 2116.02 2221.67 2396.56 2434.03 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.89 4599.56 4639.35 4648.12 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165022D-68 -68.782458 -158.377463 Total V=0 0.281700D+17 16.449786 37.877033 Vib (Bot) 0.173461D-82 -82.760799 -190.563782 Vib (Bot) 1 0.339281D+01 0.530559 1.221657 Vib (Bot) 2 0.164815D+01 0.216996 0.499651 Vib (Bot) 3 0.146079D+01 0.164589 0.378979 Vib (Bot) 4 0.120409D+01 0.080659 0.185725 Vib (Bot) 5 0.903981D+00 -0.043841 -0.100947 Vib (Bot) 6 0.837169D+00 -0.077187 -0.177730 Vib (Bot) 7 0.754100D+00 -0.122571 -0.282230 Vib (Bot) 8 0.510098D+00 -0.292347 -0.673153 Vib (Bot) 9 0.459385D+00 -0.337823 -0.777867 Vib (Bot) 10 0.385064D+00 -0.414467 -0.954346 Vib (Bot) 11 0.327925D+00 -0.484225 -1.114969 Vib (Bot) 12 0.281461D+00 -0.550582 -1.267762 Vib (Bot) 13 0.261348D+00 -0.582781 -1.341902 Vib (Bot) 14 0.247851D+00 -0.605809 -1.394928 Vib (V=0) 0.296105D+03 2.471446 5.690714 Vib (V=0) 1 0.392945D+01 0.594332 1.368500 Vib (V=0) 2 0.222232D+01 0.346807 0.798552 Vib (V=0) 3 0.204399D+01 0.310480 0.714906 Vib (V=0) 4 0.180378D+01 0.256183 0.589883 Vib (V=0) 5 0.153304D+01 0.185555 0.427256 Vib (V=0) 6 0.147512D+01 0.168826 0.388737 Vib (V=0) 7 0.140480D+01 0.147615 0.339896 Vib (V=0) 8 0.121428D+01 0.084320 0.194153 Vib (V=0) 9 0.117900D+01 0.071512 0.164662 Vib (V=0) 10 0.113109D+01 0.053497 0.123181 Vib (V=0) 11 0.109794D+01 0.040580 0.093438 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106418D+01 0.027016 0.062208 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008025 13.833989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003103 0.000005050 -0.000005165 2 6 -0.000003120 -0.000005045 -0.000005178 3 6 0.000013085 0.000000764 -0.000005668 4 6 0.000012962 -0.000000790 -0.000005526 5 1 -0.000001035 -0.000000009 0.000001145 6 1 -0.000001045 0.000000010 0.000001153 7 1 -0.000001985 0.000001162 0.000001248 8 1 -0.000001942 -0.000001135 0.000001214 9 6 -0.000000554 0.000000116 0.000001979 10 1 0.000000233 -0.000000017 0.000000082 11 1 0.000000000 0.000000267 -0.000000212 12 6 -0.000000543 -0.000000122 0.000002002 13 1 0.000000238 0.000000013 0.000000085 14 1 0.000000006 -0.000000270 -0.000000215 15 8 -0.000000478 -0.000000604 -0.000000169 16 6 0.000004316 0.000001710 0.000000487 17 6 -0.000010716 0.000009295 0.000007480 18 8 0.000000234 0.000000016 0.000000120 19 6 -0.000010583 -0.000009319 0.000007424 20 1 0.000000110 0.000000574 -0.000001288 21 6 0.000004308 -0.000001691 0.000000428 22 1 0.000000097 -0.000000567 -0.000001261 23 8 -0.000000485 0.000000592 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013085 RMS 0.000004018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009393 RMS 0.000001586 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06894 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03671 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16821 0.17316 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37293 0.38078 0.38879 0.39481 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53253 0.60943 Eigenvalues --- 0.67506 1.17544 1.184841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R20 D75 D77 1 0.56836 0.56836 -0.14908 -0.13626 0.13626 R2 R4 R1 D6 D12 1 -0.13100 -0.13100 0.12990 -0.11394 0.11394 Angle between quadratic step and forces= 102.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00000 0.00000 0.00002 0.00002 2.63950 R2 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R8 4.10136 -0.00001 0.00000 0.00009 0.00009 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 4.10136 -0.00001 0.00000 0.00010 0.00010 4.10145 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R17 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R18 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R19 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R20 2.66474 0.00001 0.00000 -0.00002 -0.00002 2.66472 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R24 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A3 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A4 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A5 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A6 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A9 1.61854 0.00000 0.00000 -0.00002 -0.00002 1.61852 A10 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A11 1.70260 0.00000 0.00000 0.00004 0.00004 1.70263 A12 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A13 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A14 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A15 1.61855 0.00000 0.00000 -0.00002 -0.00002 1.61852 A16 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A17 1.70260 0.00000 0.00000 0.00004 0.00004 1.70263 A18 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A19 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A20 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A21 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A27 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A28 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A29 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A32 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A33 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A34 1.73813 0.00000 0.00000 0.00003 0.00003 1.73816 A35 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A36 1.56429 0.00000 0.00000 -0.00006 -0.00006 1.56423 A37 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A38 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A39 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A40 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A41 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A42 1.73813 0.00000 0.00000 0.00003 0.00003 1.73816 A43 1.56429 0.00000 0.00000 -0.00006 -0.00006 1.56423 A44 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A45 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A46 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.97309 0.00000 0.00000 0.00003 0.00003 2.97312 D3 -2.97309 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.94900 0.00000 0.00000 -0.00004 -0.00004 -2.94904 D6 0.59974 0.00000 0.00000 -0.00006 -0.00006 0.59968 D7 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D8 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D9 -2.71101 0.00000 0.00000 -0.00003 -0.00003 -2.71104 D10 1.77602 0.00000 0.00000 0.00002 0.00002 1.77605 D11 2.94900 0.00000 0.00000 0.00004 0.00004 2.94904 D12 -0.59974 0.00000 0.00000 0.00006 0.00006 -0.59968 D13 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D14 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D15 2.71101 0.00000 0.00000 0.00003 0.00003 2.71104 D16 -1.77602 0.00000 0.00000 -0.00002 -0.00002 -1.77605 D17 0.57391 0.00000 0.00000 -0.00006 -0.00006 0.57385 D18 -1.53268 0.00000 0.00000 -0.00007 -0.00007 -1.53274 D19 2.73736 0.00000 0.00000 -0.00006 -0.00006 2.73730 D20 -2.95665 0.00000 0.00000 -0.00004 -0.00004 -2.95669 D21 1.21995 0.00000 0.00000 -0.00005 -0.00005 1.21990 D22 -0.79320 0.00000 0.00000 -0.00004 -0.00004 -0.79324 D23 -1.15178 0.00000 0.00000 -0.00002 -0.00002 -1.15180 D24 3.02481 0.00000 0.00000 -0.00002 -0.00002 3.02479 D25 1.01167 0.00000 0.00000 -0.00002 -0.00002 1.01165 D26 -2.97909 0.00000 0.00000 -0.00001 -0.00001 -2.97911 D27 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D28 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D29 1.18805 0.00000 0.00000 -0.00001 -0.00001 1.18804 D30 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D31 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D32 -0.87133 0.00000 0.00000 -0.00001 -0.00001 -0.87134 D33 1.07161 0.00000 0.00000 0.00001 0.00001 1.07162 D34 -2.97995 0.00000 0.00000 0.00000 0.00000 -2.97995 D35 1.53268 0.00000 0.00000 0.00007 0.00007 1.53274 D36 -2.73736 0.00000 0.00000 0.00006 0.00006 -2.73730 D37 -0.57391 0.00000 0.00000 0.00006 0.00006 -0.57385 D38 -1.21995 0.00000 0.00000 0.00004 0.00004 -1.21990 D39 0.79320 0.00000 0.00000 0.00004 0.00004 0.79324 D40 2.95665 0.00000 0.00000 0.00004 0.00004 2.95669 D41 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D42 -1.01166 0.00000 0.00000 0.00002 0.00002 -1.01165 D43 1.15178 0.00000 0.00000 0.00002 0.00002 1.15180 D44 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D45 2.97909 0.00000 0.00000 0.00001 0.00001 2.97911 D46 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D47 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D48 -1.18805 0.00000 0.00000 0.00001 0.00001 -1.18804 D49 0.92057 0.00000 0.00000 0.00000 0.00000 0.92058 D50 -1.07161 0.00000 0.00000 -0.00001 -0.00001 -1.07162 D51 0.87133 0.00000 0.00000 0.00001 0.00001 0.87134 D52 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D55 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D56 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D59 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D60 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.20528 0.00000 0.00000 0.00001 0.00001 -1.20527 D63 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D64 0.45713 0.00000 0.00000 -0.00005 -0.00005 0.45709 D65 1.93923 0.00000 0.00000 0.00002 0.00002 1.93924 D66 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00992 D67 -2.68155 0.00000 0.00000 -0.00004 -0.00004 -2.68159 D68 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12316 D69 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85303 0.00000 0.00000 -0.00003 -0.00003 -1.85306 D72 1.79223 0.00000 0.00000 -0.00008 -0.00008 1.79216 D73 1.85303 0.00000 0.00000 0.00003 0.00003 1.85306 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.63793 0.00000 0.00000 -0.00004 -0.00004 -2.63797 D76 -1.79223 0.00000 0.00000 0.00007 0.00007 -1.79216 D77 2.63793 0.00000 0.00000 0.00004 0.00004 2.63797 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D80 3.12315 0.00000 0.00000 0.00000 0.00000 3.12316 D81 -1.93923 0.00000 0.00000 -0.00002 -0.00002 -1.93924 D82 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D83 0.00993 0.00000 0.00000 -0.00001 -0.00001 0.00992 D84 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D85 2.68154 0.00000 0.00000 0.00004 0.00004 2.68159 D86 -0.45713 0.00000 0.00000 0.00005 0.00005 -0.45709 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy= 7.621454D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,17) 2.1703 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,19) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4101 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4882 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0926 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1158 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3954 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1158 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3954 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7676 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.4824 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.6939 -DE/DX = 0.0 ! ! A9 A(2,3,17) 92.7357 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.8576 -DE/DX = 0.0 ! ! A11 A(7,3,17) 97.5515 -DE/DX = 0.0 ! ! A12 A(12,3,17) 99.802 -DE/DX = 0.0 ! ! A13 A(1,4,8) 120.4824 -DE/DX = 0.0 ! ! A14 A(1,4,9) 119.6939 -DE/DX = 0.0 ! ! A15 A(1,4,19) 92.7358 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.8576 -DE/DX = 0.0 ! ! A17 A(8,4,19) 97.5516 -DE/DX = 0.0 ! ! A18 A(9,4,19) 99.802 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.3149 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.2463 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.517 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2855 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1563 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0257 -DE/DX = 0.0 ! ! A25 A(3,12,9) 113.517 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.3149 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.2463 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1563 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0257 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2855 -DE/DX = 0.0 ! ! A31 A(15,16,17) 134.8498 -DE/DX = 0.0 ! ! A32 A(15,16,18) 116.099 -DE/DX = 0.0 ! ! A33 A(17,16,18) 109.051 -DE/DX = 0.0 ! ! A34 A(3,17,16) 99.5876 -DE/DX = 0.0 ! ! A35 A(3,17,19) 107.4389 -DE/DX = 0.0 ! ! A36 A(3,17,20) 89.6272 -DE/DX = 0.0 ! ! A37 A(16,17,19) 106.9861 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.4101 -DE/DX = 0.0 ! ! A39 A(19,17,20) 125.9798 -DE/DX = 0.0 ! ! A40 A(16,18,21) 107.9172 -DE/DX = 0.0 ! ! A41 A(4,19,17) 107.4389 -DE/DX = 0.0 ! ! A42 A(4,19,21) 99.5876 -DE/DX = 0.0 ! ! A43 A(4,19,22) 89.6273 -DE/DX = 0.0 ! ! A44 A(17,19,21) 106.9861 -DE/DX = 0.0 ! ! A45 A(17,19,22) 125.9797 -DE/DX = 0.0 ! ! A46 A(21,19,22) 120.4101 -DE/DX = 0.0 ! ! A47 A(18,21,19) 109.051 -DE/DX = 0.0 ! ! A48 A(18,21,23) 116.099 -DE/DX = 0.0 ! ! A49 A(19,21,23) 134.8498 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3453 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.3453 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -168.9654 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 34.3627 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -68.5492 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.3424 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -155.3294 -DE/DX = 0.0 ! ! D10 D(5,1,4,19) 101.7587 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 168.9653 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -34.3627 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 68.5491 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.3425 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 155.3295 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) -101.7587 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 32.8826 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) -87.816 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) 156.8391 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -169.4034 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) 69.898 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) -45.4469 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) -65.9924 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) 173.3091 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) 57.9642 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -170.6895 -DE/DX = 0.0 ! ! D27 D(2,3,17,19) -59.3673 -DE/DX = 0.0 ! ! D28 D(2,3,17,20) 68.4955 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 68.0701 -DE/DX = 0.0 ! ! D30 D(7,3,17,19) 179.3923 -DE/DX = 0.0 ! ! D31 D(7,3,17,20) -52.7449 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -49.9235 -DE/DX = 0.0 ! ! D33 D(12,3,17,19) 61.3988 -DE/DX = 0.0 ! ! D34 D(12,3,17,20) -170.7385 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 87.816 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -156.8391 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -32.8826 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.8979 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 45.447 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.4035 -DE/DX = 0.0 ! ! D41 D(19,4,9,10) -173.309 -DE/DX = 0.0 ! ! D42 D(19,4,9,11) -57.9641 -DE/DX = 0.0 ! ! D43 D(19,4,9,12) 65.9924 -DE/DX = 0.0 ! ! D44 D(1,4,19,17) 59.3673 -DE/DX = 0.0 ! ! D45 D(1,4,19,21) 170.6895 -DE/DX = 0.0 ! ! D46 D(1,4,19,22) -68.4955 -DE/DX = 0.0 ! ! D47 D(8,4,19,17) -179.3923 -DE/DX = 0.0 ! ! D48 D(8,4,19,21) -68.0701 -DE/DX = 0.0 ! ! D49 D(8,4,19,22) 52.7449 -DE/DX = 0.0 ! ! D50 D(9,4,19,17) -61.3987 -DE/DX = 0.0 ! ! D51 D(9,4,19,21) 49.9235 -DE/DX = 0.0 ! ! D52 D(9,4,19,22) 170.7385 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) 119.6551 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) -124.0763 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -119.6551 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2686 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 124.0764 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2685 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(15,16,17,3) -69.0575 -DE/DX = 0.0 ! ! D63 D(15,16,17,19) 179.2642 -DE/DX = 0.0 ! ! D64 D(15,16,17,20) 26.1918 -DE/DX = 0.0 ! ! D65 D(18,16,17,3) 111.1094 -DE/DX = 0.0 ! ! D66 D(18,16,17,19) -0.5688 -DE/DX = 0.0 ! ! D67 D(18,16,17,20) -153.6412 -DE/DX = 0.0 ! ! D68 D(15,16,18,21) -178.9435 -DE/DX = 0.0 ! ! D69 D(17,16,18,21) 0.9247 -DE/DX = 0.0 ! ! D70 D(3,17,19,4) 0.0 -DE/DX = 0.0 ! ! D71 D(3,17,19,21) -106.1705 -DE/DX = 0.0 ! ! D72 D(3,17,19,22) 102.6873 -DE/DX = 0.0 ! ! D73 D(16,17,19,4) 106.1705 -DE/DX = 0.0 ! ! D74 D(16,17,19,21) 0.0 -DE/DX = 0.0 ! ! D75 D(16,17,19,22) -151.1422 -DE/DX = 0.0 ! ! D76 D(20,17,19,4) -102.6872 -DE/DX = 0.0 ! ! D77 D(20,17,19,21) 151.1423 -DE/DX = 0.0 ! ! D78 D(20,17,19,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(16,18,21,19) -0.9247 -DE/DX = 0.0 ! ! D80 D(16,18,21,23) 178.9435 -DE/DX = 0.0 ! ! D81 D(4,19,21,18) -111.1095 -DE/DX = 0.0 ! ! D82 D(4,19,21,23) 69.0575 -DE/DX = 0.0 ! ! D83 D(17,19,21,18) 0.5689 -DE/DX = 0.0 ! ! D84 D(17,19,21,23) -179.2642 -DE/DX = 0.0 ! ! D85 D(22,19,21,18) 153.6411 -DE/DX = 0.0 ! ! D86 D(22,19,21,23) -26.1919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-29|Freq|RAM1|ZDO|C10H10O3|PA07|17-Dec-2009|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Exo2Opt||0,1 |C,-2.3046594747,-0.6993723694,-0.6635736891|C,-2.3051632337,0.6973781 864,-0.6644138392|C,-1.3695944544,1.355307208,0.1331773961|C,-1.368616 0549,-1.355666261,0.1348076172|H,-2.9126649532,-1.2563305753,-1.390897 3585|H,-2.9135696222,1.2530222179,-1.3924071253|H,-1.2110845154,2.4411 200405,0.0290818203|H,-1.2093243317,-2.4414892873,0.032019408|C,-0.964 4383423,-0.7602892555,1.4392460554|H,-1.6915183947,-1.129632325,2.2159 000119|H,0.046383589,-1.1446512688,1.7457120587|C,-0.9649874964,0.7617 915984,1.4383306521|H,-1.6923340014,1.1315439089,2.2145402839|H,0.0455 567853,1.1472512907,1.7443333362|O,1.8865880898,2.2197513982,0.0973264 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-0.00000057,0.00000129,-0.00000431,0.00000169,-0.00000043,-0.00000010, 0.00000057,0.00000126,0.00000048,-0.00000059,0.00000016|||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 14:46:21 2009.