Entering Link 1 = C:\G03W\l1.exe PID= 2092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 04-Dec-2012 ****************************************** %mem=1GB %chk=Z:\Labs\3rdyearlab\DielsAlder\MALEICADDUCT_OPT_EXOnew.chk Default route: MaxDisk=2000MB ----------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2,18=1/1; 7/25=1/16; 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=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=2,24=3,35=1/1,2; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------------- Maleicadduct_opt_exonew ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96031 -0.76013 1.43942 C -0.96471 0.76174 1.43877 C -1.38778 1.35787 0.14163 C -2.2993 0.69846 -0.66573 C -2.29446 -0.70752 -0.66526 C -1.3769 -1.35994 0.14152 H 0.05335 -1.14216 1.73909 H 0.04731 1.15 1.73597 H -1.2237 2.44287 0.03697 H -2.89354 1.24404 -1.41293 H -2.88516 -1.2578 -1.41183 H -1.20772 -2.4445 0.03952 H -1.68495 1.12854 2.22343 H -1.68042 -1.13038 2.22244 C 1.42196 1.14095 -0.23891 C 0.29773 0.69957 -1.10966 C 0.29832 -0.70056 -1.10773 C 1.42459 -1.13797 -0.23676 H -0.0899 1.35315 -1.89394 H -0.08505 -1.3558 -1.89305 O 1.88452 -2.21715 0.09896 O 1.87911 2.22166 0.09582 O 2.07324 0.00265 0.27904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1239 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1264 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.8418 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4889 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1239 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.1265 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.8447 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3847 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.8437 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,19) 2.4141 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.406 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6347 calculate D2E/DX2 analytically ! ! R18 R(4,19) 2.6112 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3851 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.0996 calculate D2E/DX2 analytically ! ! R21 R(5,17) 2.6303 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.6094 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(6,17) 2.1913 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.8356 calculate D2E/DX2 analytically ! ! R26 R(6,20) 2.4101 calculate D2E/DX2 analytically ! ! R27 R(7,18) 2.4051 calculate D2E/DX2 analytically ! ! R28 R(7,21) 2.6831 calculate D2E/DX2 analytically ! ! R29 R(7,23) 2.7427 calculate D2E/DX2 analytically ! ! R30 R(8,15) 2.4062 calculate D2E/DX2 analytically ! ! R31 R(8,22) 2.6822 calculate D2E/DX2 analytically ! ! R32 R(8,23) 2.7465 calculate D2E/DX2 analytically ! ! R33 R(9,16) 2.5824 calculate D2E/DX2 analytically ! ! R34 R(12,17) 2.574 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4889 calculate D2E/DX2 analytically ! ! R36 R(15,22) 1.2202 calculate D2E/DX2 analytically ! ! R37 R(15,23) 1.41 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.4001 calculate D2E/DX2 analytically ! ! R39 R(16,19) 1.092 calculate D2E/DX2 analytically ! ! R40 R(17,18) 1.4894 calculate D2E/DX2 analytically ! ! R41 R(17,20) 1.0923 calculate D2E/DX2 analytically ! ! R42 R(18,21) 1.2202 calculate D2E/DX2 analytically ! ! R43 R(18,23) 1.4099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.6768 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0364 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.0964 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.3498 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.1344 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.2303 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.676 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0436 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.0967 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.3592 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.1445 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.202 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.286 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.7535 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.7534 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.2771 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 121.0408 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 119.8847 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.2617 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 119.8916 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 121.0395 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.2144 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.7186 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.742 calculate D2E/DX2 analytically ! ! A25 A(16,15,22) 134.8983 calculate D2E/DX2 analytically ! ! A26 A(16,15,23) 108.9206 calculate D2E/DX2 analytically ! ! A27 A(22,15,23) 116.1791 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 107.177 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 120.7034 calculate D2E/DX2 analytically ! ! A30 A(17,16,19) 126.8442 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 107.1454 calculate D2E/DX2 analytically ! ! A32 A(16,17,20) 126.781 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 120.6419 calculate D2E/DX2 analytically ! ! A34 A(17,18,21) 134.8825 calculate D2E/DX2 analytically ! ! A35 A(17,18,23) 108.9192 calculate D2E/DX2 analytically ! ! A36 A(21,18,23) 116.1963 calculate D2E/DX2 analytically ! ! A37 A(15,23,18) 107.8319 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1376 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -124.2188 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 119.6377 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 124.4766 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.1202 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -116.0233 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -119.35 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 116.2936 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 0.1501 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -31.4318 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.002 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -155.6015 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 44.8323 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) 89.1657 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) -70.4005 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 31.1851 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -168.895 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 155.371 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -44.7091 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -89.4192 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) 70.5007 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -32.616 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 157.6241 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 168.474 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -1.286 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0825 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -169.9032 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 169.7996 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -0.0212 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 32.7995 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -168.6676 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -157.5018 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 1.0312 calculate D2E/DX2 analytically ! ! D34 D(22,15,16,17) 179.0365 calculate D2E/DX2 analytically ! ! D35 D(22,15,16,19) 23.04 calculate D2E/DX2 analytically ! ! D36 D(23,15,16,17) -0.4099 calculate D2E/DX2 analytically ! ! D37 D(23,15,16,19) -156.4064 calculate D2E/DX2 analytically ! ! D38 D(16,15,23,18) 0.7412 calculate D2E/DX2 analytically ! ! D39 D(22,15,23,18) -178.8218 calculate D2E/DX2 analytically ! ! D40 D(15,16,17,18) -0.0719 calculate D2E/DX2 analytically ! ! D41 D(15,16,17,20) -153.7837 calculate D2E/DX2 analytically ! ! D42 D(19,16,17,18) 154.0114 calculate D2E/DX2 analytically ! ! D43 D(19,16,17,20) 0.2997 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,21) -178.9038 calculate D2E/DX2 analytically ! ! D45 D(16,17,18,23) 0.5314 calculate D2E/DX2 analytically ! ! D46 D(20,17,18,21) -23.2526 calculate D2E/DX2 analytically ! ! D47 D(20,17,18,23) 156.1826 calculate D2E/DX2 analytically ! ! D48 D(17,18,23,15) -0.7858 calculate D2E/DX2 analytically ! ! D49 D(21,18,23,15) 178.7682 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960311 -0.760129 1.439421 2 6 0 -0.964705 0.761737 1.438768 3 6 0 -1.387780 1.357865 0.141626 4 6 0 -2.299300 0.698455 -0.665725 5 6 0 -2.294459 -0.707524 -0.665261 6 6 0 -1.376901 -1.359939 0.141524 7 1 0 0.053352 -1.142159 1.739093 8 1 0 0.047312 1.150004 1.735970 9 1 0 -1.223699 2.442867 0.036967 10 1 0 -2.893542 1.244044 -1.412928 11 1 0 -2.885162 -1.257801 -1.411831 12 1 0 -1.207717 -2.444499 0.039519 13 1 0 -1.684948 1.128542 2.223426 14 1 0 -1.680416 -1.130383 2.222440 15 6 0 1.421964 1.140953 -0.238914 16 6 0 0.297728 0.699566 -1.109655 17 6 0 0.298318 -0.700559 -1.107733 18 6 0 1.424589 -1.137970 -0.236755 19 1 0 -0.089896 1.353154 -1.893941 20 1 0 -0.085048 -1.355798 -1.893049 21 8 0 1.884522 -2.217149 0.098963 22 8 0 1.879105 2.221657 0.095820 23 8 0 2.073236 0.002654 0.279037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521872 0.000000 3 C 2.520496 1.488939 0.000000 4 C 2.889982 2.492797 1.384740 0.000000 5 C 2.492470 2.890313 2.395614 1.405987 0.000000 6 C 1.489247 2.520765 2.717826 2.395716 1.385085 7 H 1.123950 2.179783 3.298315 3.834838 3.388516 8 H 2.179875 1.123948 2.155140 3.388012 3.834086 9 H 3.506485 2.204160 1.102318 2.166487 3.400679 10 H 3.986225 3.476378 2.167236 1.099592 2.174057 11 H 3.475970 3.986553 3.390736 2.174131 1.099592 12 H 2.204096 3.506694 3.807994 3.401041 2.166750 13 H 2.169525 1.126492 2.115370 2.984895 3.476659 14 H 1.126392 2.169447 3.256808 3.474070 2.982394 15 C 3.479390 2.941872 2.843681 3.771708 4.172582 16 C 3.195491 2.844655 2.200000 2.634697 2.982754 17 C 2.841776 3.196593 2.939547 2.983325 2.630270 18 C 2.939401 3.482096 3.779125 4.174185 3.768318 19 H 4.041644 3.496000 2.414137 2.611247 3.258243 20 H 3.496607 4.044596 3.633315 3.260244 2.609448 21 O 3.465950 4.334390 4.846700 5.156536 4.508535 22 O 4.331119 3.467294 3.379463 4.512113 5.155384 23 O 3.336276 3.339202 3.719423 4.527227 4.524689 6 7 8 9 10 6 C 0.000000 7 H 2.155291 0.000000 8 H 3.297037 2.292173 0.000000 9 H 3.807327 4.168993 2.484668 0.000000 10 H 3.390759 4.930861 4.309643 2.515501 0.000000 11 H 2.167532 4.310053 4.930069 4.307484 2.501859 12 H 1.102406 2.484942 4.168153 4.887393 4.307779 13 H 3.259102 2.900405 1.799666 2.592451 3.833681 14 H 2.115426 1.799921 2.902044 4.213431 4.508379 15 C 3.772644 3.316355 2.406225 2.961524 4.473536 16 C 2.934517 3.401035 2.891917 2.582359 3.251559 17 C 2.191297 2.891269 3.402093 3.675323 3.750013 18 C 2.835615 2.405054 3.320145 4.462146 5.069875 19 H 3.627723 4.409767 3.638179 2.490259 2.846701 20 H 2.410060 3.641051 4.412068 4.410368 3.857115 21 O 3.372462 2.683060 4.170474 5.601842 6.090613 22 O 4.840609 4.165210 2.682163 3.111236 5.100020 23 O 3.712010 2.742680 2.746531 4.108895 5.391909 11 12 13 14 15 11 H 0.000000 12 H 2.515649 0.000000 13 H 4.511124 4.214715 0.000000 14 H 3.830871 2.591426 2.258930 0.000000 15 C 5.067651 4.455133 3.964363 4.565303 0.000000 16 C 3.748784 3.670437 3.901853 4.285397 1.488932 17 C 3.246158 2.574035 4.286674 3.897459 2.325638 18 C 4.468682 2.951674 4.567142 3.960903 2.278926 19 H 3.855260 4.405674 4.421239 5.063823 2.251636 20 H 2.842853 2.486056 5.067247 4.419645 3.352762 21 O 5.094382 3.101155 5.333677 4.289405 3.406607 22 O 6.089161 5.595056 4.292328 5.331873 1.220224 23 O 5.388274 4.100071 4.378609 4.376127 1.410019 16 17 18 19 20 16 C 0.000000 17 C 1.400126 0.000000 18 C 2.325577 1.489435 0.000000 19 H 1.092032 2.233063 3.353450 0.000000 20 H 2.232654 1.092259 2.251613 2.708956 0.000000 21 O 3.533539 2.504437 1.220194 4.540601 2.930741 22 O 2.504133 3.533663 3.406506 2.930940 4.540009 23 O 2.359360 2.359655 1.409896 3.350347 3.349857 21 22 23 21 O 0.000000 22 O 4.438810 0.000000 23 O 2.235076 2.235001 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960311 -0.760129 1.439421 2 6 0 -0.964705 0.761737 1.438768 3 6 0 -1.387780 1.357865 0.141626 4 6 0 -2.299300 0.698455 -0.665725 5 6 0 -2.294459 -0.707524 -0.665261 6 6 0 -1.376901 -1.359939 0.141524 7 1 0 0.053352 -1.142159 1.739093 8 1 0 0.047312 1.150004 1.735970 9 1 0 -1.223699 2.442867 0.036967 10 1 0 -2.893542 1.244044 -1.412928 11 1 0 -2.885162 -1.257801 -1.411831 12 1 0 -1.207717 -2.444499 0.039519 13 1 0 -1.684948 1.128542 2.223426 14 1 0 -1.680416 -1.130383 2.222440 15 6 0 1.421964 1.140953 -0.238914 16 6 0 0.297728 0.699566 -1.109655 17 6 0 0.298318 -0.700559 -1.107733 18 6 0 1.424589 -1.137970 -0.236755 19 1 0 -0.089896 1.353154 -1.893941 20 1 0 -0.085048 -1.355798 -1.893049 21 8 0 1.884522 -2.217149 0.098963 22 8 0 1.879105 2.221657 0.095820 23 8 0 2.073236 0.002654 0.279037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172378 0.8823121 0.6765747 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8253576792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F 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. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 24.900054 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.838D-01 DiagD=T ESCF= 0.783709 Diff=-0.241D+02 RMSDP= 0.816D-02. It= 3 PL= 0.368D-01 DiagD=F ESCF= -1.080875 Diff=-0.186D+01 RMSDP= 0.458D-02. It= 4 PL= 0.720D-02 DiagD=F ESCF= -1.505577 Diff=-0.425D+00 RMSDP= 0.849D-03. It= 5 PL= 0.238D-02 DiagD=F ESCF= -1.378428 Diff= 0.127D+00 RMSDP= 0.458D-03. It= 6 PL= 0.149D-02 DiagD=F ESCF= -1.382164 Diff=-0.374D-02 RMSDP= 0.612D-03. It= 7 PL= 0.412D-03 DiagD=F ESCF= -1.386557 Diff=-0.439D-02 RMSDP= 0.153D-03. It= 8 PL= 0.326D-03 DiagD=F ESCF= -1.385139 Diff= 0.142D-02 RMSDP= 0.112D-03. 3-point extrapolation. It= 9 PL= 0.225D-03 DiagD=F ESCF= -1.385331 Diff=-0.192D-03 RMSDP= 0.253D-03. It= 10 PL= 0.778D-03 DiagD=F ESCF= -1.385450 Diff=-0.119D-03 RMSDP= 0.131D-03. It= 11 PL= 0.215D-03 DiagD=F ESCF= -1.385221 Diff= 0.229D-03 RMSDP= 0.100D-03. It= 12 PL= 0.179D-03 DiagD=F ESCF= -1.385377 Diff=-0.156D-03 RMSDP= 0.300D-03. It= 13 PL= 0.405D-04 DiagD=F ESCF= -1.386174 Diff=-0.797D-03 RMSDP= 0.495D-05. It= 14 PL= 0.422D-04 DiagD=F ESCF= -1.385573 Diff= 0.601D-03 RMSDP= 0.430D-05. It= 15 PL= 0.122D-04 DiagD=F ESCF= -1.385573 Diff=-0.263D-06 RMSDP= 0.210D-05. It= 16 PL= 0.328D-05 DiagD=F ESCF= -1.385573 Diff=-0.616D-07 RMSDP= 0.709D-06. It= 17 PL= 0.129D-05 DiagD=F ESCF= -1.385573 Diff= 0.422D-08 RMSDP= 0.463D-06. It= 18 PL= 0.102D-05 DiagD=F ESCF= -1.385573 Diff=-0.349D-08 RMSDP= 0.738D-06. It= 19 PL= 0.340D-06 DiagD=F ESCF= -1.385573 Diff=-0.587D-08 RMSDP= 0.140D-06. It= 20 PL= 0.379D-06 DiagD=F ESCF= -1.385573 Diff= 0.253D-08 RMSDP= 0.991D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 62 J= 52 Difference= 1.6206807661D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1672536266D-04 Energy= -0.050919879044 NIter= 21. Dipole moment= -1.999419 -0.004659 -0.724713 ********************************************************************** 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 -- -1.55742 -1.45646 -1.44616 -1.37085 -1.23603 Alpha occ. eigenvalues -- -1.18845 -1.18260 -0.97227 -0.89393 -0.86688 Alpha occ. eigenvalues -- -0.83298 -0.81307 -0.68091 -0.66456 -0.65466 Alpha occ. eigenvalues -- -0.64518 -0.63308 -0.59188 -0.58309 -0.57110 Alpha occ. eigenvalues -- -0.55595 -0.55004 -0.54481 -0.53049 -0.52146 Alpha occ. eigenvalues -- -0.47911 -0.46869 -0.45617 -0.45535 -0.44461 Alpha occ. eigenvalues -- -0.43391 -0.42675 -0.36853 -0.34161 Alpha virt. eigenvalues -- -0.04172 -0.01935 0.03507 0.05118 0.06244 Alpha virt. eigenvalues -- 0.06544 0.09074 0.10406 0.11623 0.11941 Alpha virt. eigenvalues -- 0.12438 0.12874 0.13414 0.13839 0.14280 Alpha virt. eigenvalues -- 0.14570 0.14880 0.15357 0.15640 0.15914 Alpha virt. eigenvalues -- 0.15938 0.16513 0.17778 0.18288 0.19235 Alpha virt. eigenvalues -- 0.19403 0.22489 0.22836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150026 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092119 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149223 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148034 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.093346 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.893686 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860791 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860833 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861961 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896983 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897056 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.676795 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.200691 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.197473 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677058 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826626 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260481 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260643 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264170 Mulliken atomic charges: 1 1 C -0.150026 2 C -0.150126 3 C -0.092119 4 C -0.149223 5 C -0.148034 6 C -0.093346 7 H 0.106314 8 H 0.106392 9 H 0.138048 10 H 0.139209 11 H 0.139167 12 H 0.138039 13 H 0.103017 14 H 0.102944 15 C 0.323205 16 C -0.200691 17 C -0.197473 18 C 0.322942 19 H 0.173680 20 H 0.173374 21 O -0.260481 22 O -0.260643 23 O -0.264170 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059232 2 C 0.059283 3 C 0.045929 4 C -0.010014 5 C -0.008867 6 C 0.044694 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.323205 16 C -0.027011 17 C -0.024099 18 C 0.322942 19 H 0.000000 20 H 0.000000 21 O -0.260481 22 O -0.260643 23 O -0.264170 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.057894 2 C -0.059451 3 C -0.152511 4 C -0.160087 5 C -0.154793 6 C -0.161460 7 H 0.056751 8 H 0.056923 9 H 0.103971 10 H 0.139045 11 H 0.139080 12 H 0.104767 13 H 0.057585 14 H 0.057286 15 C 1.152905 16 C -0.119931 17 C -0.107941 18 C 1.149099 19 H 0.099508 20 H 0.098420 21 O -0.713523 22 O -0.714253 23 O -0.813070 Sum of APT charges= 0.00043 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056144 2 C 0.055056 3 C -0.048539 4 C -0.021042 5 C -0.015713 6 C -0.056693 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.152905 16 C -0.020423 17 C -0.009521 18 C 1.149099 19 H 0.000000 20 H 0.000000 21 O -0.713523 22 O -0.714253 23 O -0.813070 Sum of APT charges= 0.00043 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001162 0.000062100 -0.000077463 2 6 -0.000055486 -0.000059143 0.000005869 3 6 -0.006130692 0.002459411 0.004623901 4 6 -0.000041701 -0.000083069 0.000003536 5 6 -0.000070363 0.000099568 -0.000049527 6 6 -0.006549970 -0.002613716 0.005011728 7 1 -0.000022998 0.000002235 0.000024994 8 1 0.000007107 0.000004718 -0.000011111 9 1 -0.000005324 -0.000021090 -0.000001918 10 1 0.000010305 0.000007733 0.000003878 11 1 0.000007802 -0.000004755 0.000012675 12 1 -0.000009912 0.000018623 -0.000006780 13 1 0.000020753 -0.000003335 -0.000017531 14 1 0.000015256 -0.000016751 0.000020022 15 6 -0.000035683 0.000063477 -0.000023799 16 6 0.006192339 -0.002417456 -0.004574461 17 6 0.006662791 0.002525266 -0.004942203 18 6 0.000035038 0.000036998 -0.000002321 19 1 0.000005647 0.000006540 0.000020745 20 1 0.000035306 0.000009758 0.000004941 21 8 -0.000042817 0.000086847 -0.000002338 22 8 -0.000028494 -0.000096842 0.000000413 23 8 0.000002258 -0.000067118 -0.000023248 ------------------------------------------------------------------- Cartesian Forces: Max 0.006662791 RMS 0.002015366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002677608 RMS 0.000580955 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 --- -0.03056 0.00138 0.00317 0.00337 0.00602 Eigenvalues --- 0.00609 0.00955 0.00963 0.01225 0.01260 Eigenvalues --- 0.01280 0.01546 0.01561 0.01841 0.02429 Eigenvalues --- 0.02435 0.03201 0.03382 0.03459 0.03557 Eigenvalues --- 0.03797 0.04144 0.04811 0.07152 0.07491 Eigenvalues --- 0.07856 0.08417 0.08673 0.09173 0.09999 Eigenvalues --- 0.10400 0.11139 0.11246 0.12396 0.13613 Eigenvalues --- 0.16235 0.17176 0.17263 0.22273 0.27333 Eigenvalues --- 0.27912 0.30189 0.30457 0.30847 0.30958 Eigenvalues --- 0.31687 0.33159 0.33491 0.34248 0.34978 Eigenvalues --- 0.36353 0.36562 0.37305 0.37774 0.39375 Eigenvalues --- 0.39636 0.42264 0.49475 0.55911 0.61385 Eigenvalues --- 0.68069 1.11135 1.112601000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00292 -0.01523 -0.00281 0.00252 0.20082 R6 R7 R8 R9 R10 1 -0.01469 -0.00285 0.00244 0.19865 -0.09020 R11 R12 R13 R14 R15 1 -0.00972 0.18829 0.35856 0.11127 0.09303 R16 R17 R18 R19 R20 1 0.00048 0.12648 -0.04987 -0.09082 0.00052 R21 R22 R23 R24 R25 1 0.12729 -0.05154 -0.00999 0.36324 0.18870 R26 R27 R28 R29 R30 1 0.11368 0.00620 -0.05716 0.00286 0.00553 R31 R32 R33 R34 R35 1 -0.05687 0.00327 0.21819 0.22061 0.00368 R36 R37 R38 R39 R40 1 -0.00274 0.00449 -0.10069 -0.00626 0.00291 R41 R42 R43 A1 A2 1 -0.00663 -0.00269 0.00478 0.01590 -0.00269 A3 A4 A5 A6 A7 1 -0.00897 0.01298 -0.01522 -0.00401 0.01588 A8 A9 A10 A11 A12 1 -0.00259 -0.00909 0.01265 -0.01488 -0.00396 A13 A14 A15 A16 A17 1 0.03143 0.00639 0.02027 0.01417 0.01963 A18 A19 A20 A21 A22 1 -0.03560 0.01426 -0.03573 0.01965 0.03217 A23 A24 A25 A26 A27 1 0.00719 0.02077 0.00554 -0.01309 0.00744 A28 A29 A30 A31 A32 1 0.01717 0.01066 0.05208 0.01772 0.05315 A33 A34 A35 A36 A37 1 0.01123 0.00579 -0.01316 0.00725 -0.00793 D1 D2 D3 D4 D5 1 -0.00060 -0.02706 -0.01558 0.02623 -0.00023 D6 D7 D8 D9 D10 1 0.01124 0.01471 -0.01175 -0.00027 0.11748 D11 D12 D13 D14 D15 1 -0.06416 0.09902 -0.08262 0.10553 -0.07612 D16 D17 D18 D19 D20 1 -0.11665 0.06225 -0.09833 0.08058 -0.10476 D21 D22 D23 D24 D25 1 0.07414 0.12286 0.13802 -0.06243 -0.04727 D26 D27 D28 D29 D30 1 0.00040 0.00961 -0.00882 0.00039 -0.12348 D31 D32 D33 D34 D35 1 0.06475 -0.13869 0.04954 0.01142 -0.17260 D36 D37 D38 D39 D40 1 0.02752 -0.15650 -0.04554 -0.03284 0.00071 D41 D42 D43 D44 D45 1 -0.18622 0.18563 -0.00129 -0.01249 -0.02873 D46 D47 D48 D49 1 0.17373 0.15748 0.04601 0.03321 RFO step: Lambda0=1.144244982D-03 Lambda=-2.22824143D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286145 RMS(Int)= 0.00028582 Iteration 2 RMS(Cart)= 0.00025594 RMS(Int)= 0.00015432 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87592 0.00012 0.00000 0.00040 0.00039 2.87631 R2 2.81427 -0.00081 0.00000 0.00106 0.00098 2.81525 R3 2.12396 -0.00004 0.00000 0.00009 0.00011 2.12407 R4 2.12857 0.00001 0.00000 -0.00046 -0.00046 2.12811 R5 5.37018 0.00125 0.00000 -0.01993 -0.01987 5.35031 R6 2.81369 -0.00076 0.00000 0.00146 0.00138 2.81507 R7 2.12395 -0.00003 0.00000 0.00011 0.00014 2.12410 R8 2.12876 -0.00003 0.00000 -0.00063 -0.00063 2.12813 R9 5.37562 0.00120 0.00000 -0.02360 -0.02353 5.35209 R10 2.61678 -0.00050 0.00000 0.01850 0.01844 2.63522 R11 2.08308 -0.00071 0.00000 -0.00023 -0.00018 2.08290 R12 5.37378 0.00096 0.00000 -0.03463 -0.03476 5.33902 R13 4.15740 0.00251 0.00000 -0.06186 -0.06194 4.09546 R14 4.56206 0.00118 0.00000 0.01830 0.01816 4.58021 R15 2.65693 0.00040 0.00000 -0.01842 -0.01832 2.63861 R16 2.07793 0.00000 0.00000 -0.00020 -0.00020 2.07773 R17 4.97886 0.00117 0.00000 -0.00250 -0.00245 4.97641 R18 4.93454 0.00025 0.00000 0.06323 0.06342 4.99796 R19 2.61743 -0.00050 0.00000 0.01811 0.01806 2.63549 R20 2.07793 -0.00001 0.00000 -0.00021 -0.00021 2.07772 R21 4.97049 0.00124 0.00000 0.00453 0.00461 4.97511 R22 4.93114 0.00027 0.00000 0.06724 0.06740 4.99854 R23 2.08325 -0.00077 0.00000 -0.00033 -0.00028 2.08296 R24 4.14095 0.00268 0.00000 -0.04944 -0.04950 4.09145 R25 5.35854 0.00103 0.00000 -0.02147 -0.02158 5.33696 R26 4.55435 0.00127 0.00000 0.02367 0.02352 4.57787 R27 4.54489 0.00025 0.00000 0.01918 0.01923 4.56412 R28 5.07025 -0.00023 0.00000 0.01615 0.01614 5.08639 R29 5.18291 0.00010 0.00000 0.02668 0.02672 5.20964 R30 4.54711 0.00022 0.00000 0.01738 0.01744 4.56455 R31 5.06855 -0.00023 0.00000 0.01832 0.01831 5.08686 R32 5.19019 0.00009 0.00000 0.01868 0.01875 5.20894 R33 4.87995 0.00129 0.00000 -0.04847 -0.04855 4.83140 R34 4.86422 0.00140 0.00000 -0.03562 -0.03571 4.82851 R35 2.81367 -0.00066 0.00000 -0.00209 -0.00196 2.81171 R36 2.30589 0.00000 0.00000 0.00061 0.00062 2.30651 R37 2.66455 0.00007 0.00000 -0.00057 -0.00070 2.66385 R38 2.64586 -0.00079 0.00000 0.01950 0.01952 2.66538 R39 2.06364 -0.00055 0.00000 0.00079 0.00081 2.06445 R40 2.81462 -0.00069 0.00000 -0.00269 -0.00259 2.81203 R41 2.06407 -0.00061 0.00000 0.00050 0.00053 2.06460 R42 2.30583 0.00001 0.00000 0.00065 0.00066 2.30649 R43 2.66432 -0.00001 0.00000 -0.00050 -0.00063 2.66369 A1 1.98403 0.00022 0.00000 -0.00322 -0.00332 1.98071 A2 1.92050 -0.00008 0.00000 -0.00010 -0.00002 1.92048 A3 1.90409 -0.00011 0.00000 0.00107 0.00103 1.90512 A4 1.92597 -0.00005 0.00000 -0.00159 -0.00159 1.92438 A5 1.86985 -0.00005 0.00000 0.00318 0.00323 1.87308 A6 1.85407 0.00007 0.00000 0.00108 0.00109 1.85516 A7 1.98402 0.00021 0.00000 -0.00322 -0.00331 1.98071 A8 1.92062 -0.00007 0.00000 -0.00019 -0.00012 1.92050 A9 1.90410 -0.00012 0.00000 0.00109 0.00104 1.90513 A10 1.92613 -0.00008 0.00000 -0.00177 -0.00178 1.92436 A11 1.87003 -0.00003 0.00000 0.00303 0.00307 1.87310 A12 1.85357 0.00008 0.00000 0.00152 0.00154 1.85512 A13 2.09939 -0.00006 0.00000 -0.01039 -0.01070 2.08869 A14 2.02028 0.00028 0.00000 0.00207 0.00181 2.02209 A15 2.10754 0.00009 0.00000 -0.00461 -0.00481 2.10274 A16 2.06432 0.00015 0.00000 -0.00317 -0.00328 2.06104 A17 2.11256 -0.00009 0.00000 -0.00497 -0.00493 2.10763 A18 2.09238 -0.00004 0.00000 0.00926 0.00932 2.10171 A19 2.06406 0.00014 0.00000 -0.00296 -0.00306 2.06100 A20 2.09250 -0.00004 0.00000 0.00919 0.00924 2.10174 A21 2.11254 -0.00008 0.00000 -0.00494 -0.00491 2.10763 A22 2.09814 -0.00003 0.00000 -0.00957 -0.00983 2.08830 A23 2.01967 0.00030 0.00000 0.00239 0.00218 2.02185 A24 2.10735 0.00007 0.00000 -0.00465 -0.00479 2.10256 A25 2.35442 0.00010 0.00000 -0.00054 -0.00061 2.35381 A26 1.90102 -0.00018 0.00000 0.00231 0.00241 1.90344 A27 2.02771 0.00007 0.00000 -0.00171 -0.00178 2.02593 A28 1.87059 0.00019 0.00000 -0.00325 -0.00335 1.86724 A29 2.10667 0.00014 0.00000 -0.00466 -0.00536 2.10131 A30 2.21385 0.00005 0.00000 -0.01562 -0.01634 2.19751 A31 1.87004 0.00022 0.00000 -0.00294 -0.00299 1.86705 A32 2.21275 0.00005 0.00000 -0.01497 -0.01559 2.19715 A33 2.10560 0.00013 0.00000 -0.00401 -0.00461 2.10099 A34 2.35414 0.00007 0.00000 -0.00043 -0.00048 2.35366 A35 1.90100 -0.00016 0.00000 0.00237 0.00246 1.90345 A36 2.02801 0.00008 0.00000 -0.00189 -0.00194 2.02607 A37 1.88202 -0.00008 0.00000 0.00147 0.00141 1.88343 D1 0.00240 -0.00002 0.00000 -0.00169 -0.00169 0.00071 D2 -2.16803 -0.00002 0.00000 0.00318 0.00318 -2.16485 D3 2.08807 -0.00001 0.00000 0.00083 0.00079 2.08886 D4 2.17253 0.00001 0.00000 -0.00626 -0.00626 2.16627 D5 0.00210 0.00000 0.00000 -0.00139 -0.00138 0.00071 D6 -2.02499 0.00002 0.00000 -0.00374 -0.00377 -2.02876 D7 -2.08305 -0.00002 0.00000 -0.00440 -0.00436 -2.08741 D8 2.02971 -0.00002 0.00000 0.00048 0.00051 2.03022 D9 0.00262 -0.00001 0.00000 -0.00187 -0.00187 0.00075 D10 -0.54859 0.00063 0.00000 -0.02892 -0.02876 -0.57734 D11 2.94964 -0.00038 0.00000 0.00685 0.00695 2.95659 D12 -2.71576 0.00062 0.00000 -0.02514 -0.02503 -2.74079 D13 0.78247 -0.00039 0.00000 0.01062 0.01067 0.79314 D14 1.55624 0.00059 0.00000 -0.02736 -0.02729 1.52894 D15 -1.22872 -0.00042 0.00000 0.00840 0.00841 -1.22031 D16 0.54428 -0.00060 0.00000 0.03207 0.03189 0.57617 D17 -2.94777 0.00035 0.00000 -0.00773 -0.00783 -2.95560 D18 2.71174 -0.00059 0.00000 0.02803 0.02789 2.73963 D19 -0.78032 0.00036 0.00000 -0.01177 -0.01182 -0.79214 D20 -1.56066 -0.00056 0.00000 0.03060 0.03051 -1.53015 D21 1.23047 0.00039 0.00000 -0.00920 -0.00920 1.22126 D22 -0.56926 0.00065 0.00000 -0.03328 -0.03311 -0.60236 D23 2.75106 0.00057 0.00000 -0.04143 -0.04127 2.70979 D24 2.94043 -0.00039 0.00000 0.00726 0.00721 2.94764 D25 -0.02245 -0.00047 0.00000 -0.00089 -0.00095 -0.02340 D26 -0.00144 0.00002 0.00000 0.00113 0.00114 -0.00030 D27 -2.96537 -0.00007 0.00000 -0.00639 -0.00646 -2.97183 D28 2.96356 0.00009 0.00000 0.00769 0.00777 2.97134 D29 -0.00037 0.00000 0.00000 0.00018 0.00017 -0.00019 D30 0.57246 -0.00067 0.00000 0.03081 0.03064 0.60310 D31 -2.94380 0.00043 0.00000 -0.00540 -0.00537 -2.94918 D32 -2.74892 -0.00058 0.00000 0.03991 0.03977 -2.70915 D33 0.01800 0.00053 0.00000 0.00370 0.00375 0.02175 D34 3.12478 0.00016 0.00000 0.00447 0.00445 3.12923 D35 0.40212 -0.00064 0.00000 0.05864 0.05867 0.46079 D36 -0.00715 0.00008 0.00000 -0.00276 -0.00278 -0.00993 D37 -2.72981 -0.00073 0.00000 0.05142 0.05144 -2.67837 D38 0.01294 -0.00016 0.00000 0.00352 0.00357 0.01650 D39 -3.12103 -0.00022 0.00000 -0.00219 -0.00214 -3.12317 D40 -0.00125 0.00003 0.00000 0.00092 0.00092 -0.00034 D41 -2.68403 -0.00094 0.00000 0.05099 0.05061 -2.63342 D42 2.68801 0.00093 0.00000 -0.05386 -0.05344 2.63456 D43 0.00523 -0.00004 0.00000 -0.00379 -0.00375 0.00148 D44 -3.12246 -0.00019 0.00000 -0.00613 -0.00611 -3.12857 D45 0.00927 -0.00012 0.00000 0.00120 0.00123 0.01050 D46 -0.40583 0.00067 0.00000 -0.05598 -0.05602 -0.46185 D47 2.72590 0.00074 0.00000 -0.04865 -0.04867 2.67723 D48 -0.01371 0.00017 0.00000 -0.00296 -0.00300 -0.01672 D49 3.12009 0.00023 0.00000 0.00284 0.00280 3.12289 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.048310 0.001800 NO RMS Displacement 0.012926 0.001200 NO Predicted change in Energy= 4.792386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962577 -0.761306 1.439123 2 6 0 -0.965567 0.760771 1.438166 3 6 0 -1.370454 1.352842 0.132548 4 6 0 -2.306546 0.693784 -0.663693 5 6 0 -2.303527 -0.702507 -0.662913 6 6 0 -1.364237 -1.356633 0.133879 7 1 0 0.048392 -1.144215 1.746884 8 1 0 0.044116 1.148062 1.744724 9 1 0 -1.212844 2.438678 0.027602 10 1 0 -2.916028 1.248753 -1.391303 11 1 0 -2.910727 -1.260948 -1.389762 12 1 0 -1.203090 -2.442181 0.030993 13 1 0 -1.694112 1.129369 2.213791 14 1 0 -1.690246 -1.131773 2.214665 15 6 0 1.422416 1.142693 -0.238878 16 6 0 0.290491 0.704953 -1.099665 17 6 0 0.293001 -0.705503 -1.097896 18 6 0 1.426959 -1.136830 -0.236251 19 1 0 -0.066569 1.344015 -1.910574 20 1 0 -0.060702 -1.347592 -1.907994 21 8 0 1.890156 -2.214379 0.101475 22 8 0 1.881283 2.222766 0.096726 23 8 0 2.076656 0.004769 0.275136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522080 0.000000 3 C 2.518555 1.489671 0.000000 4 C 2.888836 2.494098 1.394498 0.000000 5 C 2.494024 2.888920 2.393291 1.396295 0.000000 6 C 1.489767 2.518631 2.709482 2.393382 1.394641 7 H 1.124008 2.179997 3.294616 3.838600 3.396137 8 H 2.180025 1.124024 2.154542 3.395946 3.838326 9 H 3.506412 2.205949 1.102223 2.172263 3.396093 10 H 3.983418 3.471070 2.172960 1.099489 2.170973 11 H 3.470953 3.983488 3.394373 2.170988 1.099480 12 H 2.205905 3.506488 3.800069 3.396245 2.172311 13 H 2.170232 1.126160 2.118081 2.974008 3.464475 14 H 1.126150 2.170215 3.257421 3.463731 2.973355 15 C 3.482685 2.942924 2.825286 3.779834 4.179381 16 C 3.188344 2.832205 2.167221 2.633400 2.983392 17 C 2.831263 3.188347 2.918536 2.983986 2.632712 18 C 2.942411 3.482634 3.762977 4.180061 3.779842 19 H 4.056560 3.516025 2.423745 2.644807 3.278550 20 H 3.515721 4.057186 3.629270 3.280139 2.645113 21 O 3.469699 4.335137 4.832971 5.162867 4.522944 22 O 4.335234 3.470078 3.366280 4.522602 5.162064 23 O 3.343452 3.343545 3.704079 4.535261 4.534995 6 7 8 9 10 6 C 0.000000 7 H 2.154629 0.000000 8 H 3.294203 2.292281 0.000000 9 H 3.799816 4.169385 2.488804 0.000000 10 H 3.394447 4.935818 4.313613 2.515959 0.000000 11 H 2.173078 4.313764 4.935527 4.310332 2.509707 12 H 1.102256 2.489017 4.169201 4.880871 4.310461 13 H 3.258076 2.902327 1.800503 2.593325 3.808416 14 H 2.118139 1.800509 2.902844 4.214176 4.491375 15 C 3.761784 3.325830 2.415453 2.948760 4.490148 16 C 2.917172 3.403068 2.889220 2.556668 3.265354 17 C 2.165104 2.888784 3.402665 3.663357 3.768696 18 C 2.824196 2.415228 3.325244 4.452240 5.087896 19 H 3.627290 4.425099 3.662219 2.503749 2.897953 20 H 2.422505 3.662157 4.425112 4.405656 3.893695 21 O 3.365687 2.691601 4.173025 5.593300 6.109097 22 O 4.831860 4.173616 2.691852 3.102421 5.116358 23 O 3.703122 2.756821 2.756451 4.099512 5.408457 11 12 13 14 15 11 H 0.000000 12 H 2.515925 0.000000 13 H 4.492144 4.214461 0.000000 14 H 3.807644 2.592859 2.261146 0.000000 15 C 5.087058 4.451678 3.965918 4.569654 0.000000 16 C 3.767853 3.662461 3.885585 4.275706 1.487893 17 C 3.264594 2.555138 4.275820 3.884332 2.330090 18 C 4.490157 2.948308 4.569404 3.965348 2.279529 19 H 3.891826 4.404162 4.439071 5.077741 2.247705 20 H 2.898053 2.502567 5.078629 4.438277 3.344714 21 O 5.116766 3.102423 5.337556 4.296148 3.406546 22 O 6.108131 5.592800 4.296618 5.338016 1.220551 23 O 5.408134 4.099256 4.386547 4.386690 1.409650 16 17 18 19 20 16 C 0.000000 17 C 1.410459 0.000000 18 C 2.330065 1.488064 0.000000 19 H 1.092459 2.233889 3.344933 0.000000 20 H 2.233757 1.092540 2.247728 2.691615 0.000000 21 O 3.538949 2.503218 1.220542 4.532029 2.931746 22 O 2.503143 3.539000 3.406489 2.931823 4.531850 23 O 2.360237 2.360324 1.409564 3.341306 3.341143 21 22 23 21 O 0.000000 22 O 4.437156 0.000000 23 O 2.233732 2.233721 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963707 -0.761547 1.438716 2 6 0 -0.964241 0.760533 1.439198 3 6 0 -1.369060 1.354490 0.134415 4 6 0 -2.306754 0.697695 -0.661810 5 6 0 -2.305988 -0.698599 -0.662350 6 6 0 -1.367213 -1.354992 0.133185 7 1 0 0.046852 -1.146376 1.745427 8 1 0 0.046272 1.145905 1.745433 9 1 0 -1.209770 2.440169 0.030386 10 1 0 -2.915835 1.254333 -1.388481 11 1 0 -2.914581 -1.255374 -1.389312 12 1 0 -1.207887 -2.440701 0.029164 13 1 0 -1.691664 1.129573 2.215666 14 1 0 -1.691445 -1.131573 2.214404 15 6 0 1.423214 1.140189 -0.239110 16 6 0 0.290000 0.705088 -1.099539 17 6 0 0.290235 -0.705371 -1.099103 18 6 0 1.424082 -1.139340 -0.238639 19 1 0 -0.066580 1.345491 -1.909602 20 1 0 -0.065053 -1.346123 -1.909566 21 8 0 1.885769 -2.217953 0.097755 22 8 0 1.884050 2.219203 0.097200 23 8 0 2.075966 0.000726 0.273384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205889 0.8819499 0.6760744 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8666131896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.550671 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.377031 Diff=-0.129D+02 RMSDP= 0.521D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.270511 Diff=-0.893D+00 RMSDP= 0.245D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.410552 Diff=-0.140D+00 RMSDP= 0.390D-03. It= 5 PL= 0.148D-02 DiagD=F ESCF= -1.372464 Diff= 0.381D-01 RMSDP= 0.232D-03. It= 6 PL= 0.627D-03 DiagD=F ESCF= -1.373441 Diff=-0.977D-03 RMSDP= 0.316D-03. It= 7 PL= 0.167D-03 DiagD=F ESCF= -1.374637 Diff=-0.120D-02 RMSDP= 0.807D-04. It= 8 PL= 0.144D-03 DiagD=F ESCF= -1.374258 Diff= 0.380D-03 RMSDP= 0.611D-04. 3-point extrapolation. It= 9 PL= 0.105D-03 DiagD=F ESCF= -1.374316 Diff=-0.586D-04 RMSDP= 0.168D-03. It= 10 PL= 0.428D-03 DiagD=F ESCF= -1.374339 Diff=-0.226D-04 RMSDP= 0.697D-04. It= 11 PL= 0.112D-03 DiagD=F ESCF= -1.374293 Diff= 0.460D-04 RMSDP= 0.528D-04. It= 12 PL= 0.876D-04 DiagD=F ESCF= -1.374336 Diff=-0.436D-04 RMSDP= 0.173D-03. It= 13 PL= 0.120D-04 DiagD=F ESCF= -1.374600 Diff=-0.263D-03 RMSDP= 0.190D-05. It= 14 PL= 0.618D-05 DiagD=F ESCF= -1.374396 Diff= 0.204D-03 RMSDP= 0.139D-05. It= 15 PL= 0.319D-05 DiagD=F ESCF= -1.374396 Diff=-0.312D-07 RMSDP= 0.140D-05. It= 16 PL= 0.189D-05 DiagD=F ESCF= -1.374396 Diff=-0.250D-07 RMSDP= 0.508D-06. It= 17 PL= 0.104D-05 DiagD=F ESCF= -1.374396 Diff= 0.263D-08 RMSDP= 0.378D-06. 3-point extrapolation. It= 18 PL= 0.749D-06 DiagD=F ESCF= -1.374396 Diff=-0.219D-08 RMSDP= 0.889D-06. It= 19 PL= 0.270D-05 DiagD=F ESCF= -1.374396 Diff=-0.131D-08 RMSDP= 0.447D-06. It= 20 PL= 0.865D-06 DiagD=F ESCF= -1.374396 Diff= 0.245D-08 RMSDP= 0.335D-06. It= 21 PL= 0.610D-06 DiagD=F ESCF= -1.374396 Diff=-0.182D-08 RMSDP= 0.869D-06. It= 22 PL= 0.159D-06 DiagD=F ESCF= -1.374396 Diff=-0.704D-08 RMSDP= 0.447D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 62 J= 52 Difference= 1.6268760597D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1596514054D-04 Energy= -0.050509113733 NIter= 23. Dipole moment= -2.078980 -0.001025 -0.697726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074148 0.000024745 0.000186446 2 6 -0.000072815 -0.000027200 0.000203088 3 6 0.001253115 0.000295450 -0.000100984 4 6 -0.000616361 -0.000767527 -0.000585479 5 6 -0.000599106 0.000738797 -0.000562885 6 6 0.001132942 -0.000294890 -0.000028786 7 1 -0.000010944 0.000007905 -0.000004653 8 1 -0.000012808 -0.000009632 -0.000006838 9 1 -0.000072610 0.000076351 0.000044329 10 1 -0.000074918 -0.000000568 0.000061890 11 1 -0.000073674 -0.000001076 0.000061091 12 1 -0.000055010 -0.000063432 0.000030453 13 1 0.000016865 -0.000002373 0.000018347 14 1 0.000015843 0.000001295 0.000019097 15 6 0.000210130 0.000112203 -0.000011911 16 6 -0.000639828 0.001022959 0.000510069 17 6 -0.000566434 -0.001013940 0.000425583 18 6 0.000185571 -0.000104550 -0.000019701 19 1 0.000036626 0.000075409 -0.000132707 20 1 0.000048203 -0.000067878 -0.000123538 21 8 -0.000024306 0.000006824 0.000000531 22 8 -0.000026507 -0.000012452 -0.000002263 23 8 0.000020174 0.000003580 0.000018822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253115 RMS 0.000363155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930402 RMS 0.000161542 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 --- -0.04190 0.00138 0.00311 0.00331 0.00544 Eigenvalues --- 0.00595 0.00956 0.00990 0.01228 0.01233 Eigenvalues --- 0.01300 0.01622 0.01734 0.01942 0.02398 Eigenvalues --- 0.02483 0.03209 0.03419 0.03550 0.03597 Eigenvalues --- 0.03818 0.04142 0.05039 0.07156 0.07509 Eigenvalues --- 0.07832 0.08404 0.08668 0.09152 0.09957 Eigenvalues --- 0.10324 0.11089 0.11224 0.12524 0.13604 Eigenvalues --- 0.16430 0.17287 0.17314 0.22459 0.27163 Eigenvalues --- 0.27847 0.30038 0.30491 0.30755 0.30955 Eigenvalues --- 0.31709 0.33175 0.33244 0.34141 0.34969 Eigenvalues --- 0.36334 0.36593 0.37540 0.37572 0.38017 Eigenvalues --- 0.39514 0.42274 0.49006 0.53833 0.60404 Eigenvalues --- 0.68170 1.11109 1.112281000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00361 -0.01843 -0.00371 0.00273 0.19817 R6 R7 R8 R9 R10 1 -0.01829 -0.00372 0.00269 0.19769 -0.10659 R11 R12 R13 R14 R15 1 -0.01260 0.18182 0.36203 0.12083 0.10224 R16 R17 R18 R19 R20 1 0.00086 0.12100 -0.04710 -0.10676 0.00089 R21 R22 R23 R24 R25 1 0.12134 -0.04732 -0.01268 0.36326 0.18235 R26 R27 R28 R29 R30 1 0.12136 0.00535 -0.05939 0.00163 0.00515 R31 R32 R33 R34 R35 1 -0.05929 0.00151 0.21032 0.21110 -0.00032 R36 R37 R38 R39 R40 1 -0.00233 0.00618 -0.11774 -0.00911 -0.00054 R41 R42 R43 A1 A2 1 -0.00920 -0.00232 0.00626 0.01503 -0.00385 A3 A4 A5 A6 A7 1 -0.00829 0.01685 -0.01696 -0.00471 0.01502 A8 A9 A10 A11 A12 1 -0.00380 -0.00833 0.01674 -0.01683 -0.00473 A13 A14 A15 A16 A17 1 0.03516 0.00937 0.02206 0.01394 0.02086 A18 A19 A20 A21 A22 1 -0.03771 0.01392 -0.03773 0.02090 0.03537 A23 A24 A25 A26 A27 1 0.00960 0.02226 0.00785 -0.01551 0.00763 A28 A29 A30 A31 A32 1 0.02086 0.01334 0.05501 0.02099 0.05528 A33 A34 A35 A36 A37 1 0.01354 0.00791 -0.01550 0.00756 -0.00990 D1 D2 D3 D4 D5 1 -0.00019 -0.03029 -0.01762 0.03003 -0.00007 D6 D7 D8 D9 D10 1 0.01260 0.01737 -0.01273 -0.00006 0.11310 D11 D12 D13 D14 D15 1 -0.07004 0.09407 -0.08908 0.10033 -0.08282 D16 D17 D18 D19 D20 1 -0.11288 0.06967 -0.09387 0.08867 -0.10014 D21 D22 D23 D24 D25 1 0.08241 0.11886 0.14181 -0.06956 -0.04662 D26 D27 D28 D29 D30 1 0.00005 0.01701 -0.01689 0.00007 -0.11894 D31 D32 D33 D34 D35 1 0.07011 -0.14192 0.04713 0.01132 -0.17073 D36 D37 D38 D39 D40 1 0.02968 -0.15237 -0.04859 -0.03411 0.00011 D41 D42 D43 D44 D45 1 -0.17994 0.17971 -0.00034 -0.01154 -0.02988 D46 D47 D48 D49 1 0.17101 0.15267 0.04867 0.03420 RFO step: Lambda0=1.978960602D-05 Lambda=-8.14525364D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135890 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87631 0.00009 0.00000 -0.00003 -0.00003 2.87629 R2 2.81525 0.00021 0.00000 -0.00004 -0.00004 2.81521 R3 2.12407 0.00003 0.00000 0.00002 0.00002 2.12408 R4 2.12811 0.00000 0.00000 0.00002 0.00002 2.12813 R5 5.35031 -0.00005 0.00000 0.00511 0.00511 5.35543 R6 2.81507 0.00022 0.00000 0.00015 0.00015 2.81522 R7 2.12410 0.00003 0.00000 -0.00001 -0.00001 2.12408 R8 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R9 5.35209 -0.00007 0.00000 0.00328 0.00328 5.35537 R10 2.63522 0.00093 0.00000 -0.00020 -0.00020 2.63502 R11 2.08290 0.00013 0.00000 0.00003 0.00003 2.08293 R12 5.33902 -0.00011 0.00000 0.00601 0.00601 5.34503 R13 4.09546 -0.00039 0.00000 0.00598 0.00598 4.10143 R14 4.58021 -0.00014 0.00000 -0.00025 -0.00026 4.57996 R15 2.63861 -0.00029 0.00000 0.00085 0.00085 2.63946 R16 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R17 4.97641 0.00005 0.00000 0.00323 0.00323 4.97963 R18 4.99796 0.00008 0.00000 -0.00152 -0.00152 4.99644 R19 2.63549 0.00089 0.00000 -0.00048 -0.00048 2.63501 R20 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 R21 4.97511 0.00005 0.00000 0.00457 0.00457 4.97968 R22 4.99854 0.00008 0.00000 -0.00212 -0.00212 4.99642 R23 2.08296 0.00011 0.00000 -0.00004 -0.00004 2.08292 R24 4.09145 -0.00035 0.00000 0.01010 0.01010 4.10155 R25 5.33696 -0.00011 0.00000 0.00814 0.00814 5.34510 R26 4.57787 -0.00012 0.00000 0.00215 0.00215 4.58002 R27 4.56412 0.00003 0.00000 0.00181 0.00181 4.56593 R28 5.08639 0.00005 0.00000 0.00207 0.00207 5.08846 R29 5.20964 0.00002 0.00000 0.00202 0.00202 5.21166 R30 4.56455 0.00002 0.00000 0.00137 0.00137 4.56591 R31 5.08686 0.00005 0.00000 0.00158 0.00158 5.08844 R32 5.20894 0.00002 0.00000 0.00274 0.00274 5.21168 R33 4.83140 -0.00012 0.00000 0.00646 0.00646 4.83786 R34 4.82851 -0.00011 0.00000 0.00944 0.00944 4.83795 R35 2.81171 0.00020 0.00000 0.00044 0.00044 2.81215 R36 2.30651 -0.00004 0.00000 -0.00009 -0.00009 2.30642 R37 2.66385 0.00008 0.00000 -0.00001 -0.00001 2.66384 R38 2.66538 0.00085 0.00000 -0.00063 -0.00063 2.66475 R39 2.06445 0.00018 0.00000 0.00018 0.00018 2.06463 R40 2.81203 0.00018 0.00000 0.00010 0.00010 2.81214 R41 2.06460 0.00015 0.00000 0.00003 0.00003 2.06463 R42 2.30649 -0.00004 0.00000 -0.00007 -0.00007 2.30642 R43 2.66369 0.00009 0.00000 0.00016 0.00016 2.66385 A1 1.98071 0.00006 0.00000 0.00054 0.00054 1.98125 A2 1.92048 0.00002 0.00000 -0.00019 -0.00019 1.92029 A3 1.90512 -0.00005 0.00000 0.00002 0.00002 1.90514 A4 1.92438 -0.00007 0.00000 -0.00023 -0.00023 1.92414 A5 1.87308 0.00001 0.00000 -0.00006 -0.00006 1.87301 A6 1.85516 0.00002 0.00000 -0.00011 -0.00011 1.85505 A7 1.98071 0.00006 0.00000 0.00054 0.00053 1.98125 A8 1.92050 0.00002 0.00000 -0.00021 -0.00021 1.92029 A9 1.90513 -0.00005 0.00000 0.00001 0.00001 1.90514 A10 1.92436 -0.00007 0.00000 -0.00021 -0.00021 1.92414 A11 1.87310 0.00002 0.00000 -0.00009 -0.00008 1.87301 A12 1.85512 0.00002 0.00000 -0.00007 -0.00007 1.85505 A13 2.08869 -0.00006 0.00000 0.00035 0.00035 2.08903 A14 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A15 2.10274 0.00003 0.00000 0.00009 0.00009 2.10283 A16 2.06104 0.00000 0.00000 0.00046 0.00046 2.06150 A17 2.10763 0.00001 0.00000 0.00016 0.00016 2.10779 A18 2.10171 0.00000 0.00000 -0.00041 -0.00041 2.10130 A19 2.06100 0.00000 0.00000 0.00051 0.00051 2.06151 A20 2.10174 0.00000 0.00000 -0.00045 -0.00045 2.10129 A21 2.10763 0.00001 0.00000 0.00017 0.00017 2.10779 A22 2.08830 -0.00004 0.00000 0.00075 0.00074 2.08905 A23 2.02185 0.00000 0.00000 0.00025 0.00025 2.02210 A24 2.10256 0.00002 0.00000 0.00027 0.00027 2.10283 A25 2.35381 -0.00003 0.00000 -0.00013 -0.00013 2.35368 A26 1.90344 0.00002 0.00000 -0.00012 -0.00012 1.90332 A27 2.02593 0.00000 0.00000 0.00025 0.00025 2.02619 A28 1.86724 -0.00011 0.00000 0.00002 0.00002 1.86726 A29 2.10131 0.00004 0.00000 0.00021 0.00020 2.10151 A30 2.19751 0.00001 0.00000 0.00129 0.00128 2.19880 A31 1.86705 -0.00011 0.00000 0.00022 0.00022 1.86727 A32 2.19715 0.00003 0.00000 0.00166 0.00166 2.19881 A33 2.10099 0.00004 0.00000 0.00054 0.00053 2.10152 A34 2.35366 -0.00003 0.00000 0.00002 0.00002 2.35368 A35 1.90345 0.00003 0.00000 -0.00014 -0.00014 1.90332 A36 2.02607 0.00000 0.00000 0.00012 0.00012 2.02618 A37 1.88343 0.00016 0.00000 0.00003 0.00003 1.88346 D1 0.00071 -0.00001 0.00000 -0.00073 -0.00073 -0.00002 D2 -2.16485 0.00003 0.00000 -0.00068 -0.00068 -2.16553 D3 2.08886 0.00002 0.00000 -0.00048 -0.00048 2.08838 D4 2.16627 -0.00003 0.00000 -0.00079 -0.00079 2.16548 D5 0.00071 0.00000 0.00000 -0.00074 -0.00074 -0.00002 D6 -2.02876 -0.00001 0.00000 -0.00054 -0.00054 -2.02930 D7 -2.08741 -0.00003 0.00000 -0.00101 -0.00101 -2.08842 D8 2.03022 0.00001 0.00000 -0.00097 -0.00097 2.02926 D9 0.00075 0.00000 0.00000 -0.00077 -0.00077 -0.00002 D10 -0.57734 0.00002 0.00000 0.00343 0.00343 -0.57391 D11 2.95659 0.00008 0.00000 0.00000 0.00000 2.95659 D12 -2.74079 0.00000 0.00000 0.00346 0.00346 -2.73733 D13 0.79314 0.00006 0.00000 0.00003 0.00003 0.79317 D14 1.52894 0.00001 0.00000 0.00375 0.00375 1.53269 D15 -1.22031 0.00006 0.00000 0.00032 0.00032 -1.21999 D16 0.57617 -0.00002 0.00000 -0.00222 -0.00222 0.57395 D17 -2.95560 -0.00009 0.00000 -0.00101 -0.00101 -2.95662 D18 2.73963 0.00000 0.00000 -0.00227 -0.00227 2.73736 D19 -0.79214 -0.00008 0.00000 -0.00106 -0.00106 -0.79320 D20 -1.53015 0.00000 0.00000 -0.00250 -0.00250 -1.53265 D21 1.22126 -0.00008 0.00000 -0.00130 -0.00130 1.21996 D22 -0.60236 0.00004 0.00000 0.00259 0.00259 -0.59978 D23 2.70979 -0.00007 0.00000 0.00123 0.00123 2.71101 D24 2.94764 0.00012 0.00000 0.00134 0.00134 2.94898 D25 -0.02340 0.00001 0.00000 -0.00002 -0.00002 -0.02342 D26 -0.00030 0.00000 0.00000 0.00031 0.00031 0.00001 D27 -2.97183 -0.00011 0.00000 -0.00122 -0.00122 -2.97305 D28 2.97134 0.00011 0.00000 0.00173 0.00173 2.97306 D29 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00000 D30 0.60310 -0.00004 0.00000 -0.00335 -0.00335 0.59975 D31 -2.94918 -0.00011 0.00000 0.00024 0.00024 -2.94893 D32 -2.70915 0.00007 0.00000 -0.00188 -0.00188 -2.71103 D33 0.02175 0.00000 0.00000 0.00172 0.00172 0.02347 D34 3.12923 0.00001 0.00000 -0.00026 -0.00026 3.12897 D35 0.46079 0.00010 0.00000 -0.00345 -0.00345 0.45735 D36 -0.00993 -0.00003 0.00000 0.00002 0.00002 -0.00991 D37 -2.67837 0.00007 0.00000 -0.00316 -0.00316 -2.68153 D38 0.01650 0.00004 0.00000 -0.00041 -0.00041 0.01610 D39 -3.12317 0.00001 0.00000 -0.00018 -0.00018 -3.12335 D40 -0.00034 0.00001 0.00000 0.00035 0.00035 0.00001 D41 -2.63342 0.00009 0.00000 -0.00454 -0.00454 -2.63796 D42 2.63456 -0.00009 0.00000 0.00335 0.00336 2.63792 D43 0.00148 0.00000 0.00000 -0.00153 -0.00153 -0.00005 D44 -3.12857 -0.00001 0.00000 -0.00042 -0.00042 -3.12899 D45 0.01050 0.00002 0.00000 -0.00061 -0.00061 0.00989 D46 -0.46185 -0.00009 0.00000 0.00454 0.00454 -0.45731 D47 2.67723 -0.00006 0.00000 0.00435 0.00435 2.68157 D48 -0.01672 -0.00004 0.00000 0.00062 0.00062 -0.01609 D49 3.12289 -0.00001 0.00000 0.00047 0.00047 3.12336 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.004713 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy= 5.826849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963339 -0.761304 1.439445 2 6 0 -0.966293 0.760760 1.438173 3 6 0 -1.371872 1.353330 0.132907 4 6 0 -2.306469 0.693746 -0.664469 5 6 0 -2.303767 -0.702995 -0.663299 6 6 0 -1.366639 -1.357623 0.135183 7 1 0 0.048122 -1.143974 1.745914 8 1 0 0.043667 1.147864 1.744022 9 1 0 -1.215052 2.439351 0.028547 10 1 0 -2.915768 1.248253 -1.392562 11 1 0 -2.910913 -1.261073 -1.390463 12 1 0 -1.205584 -2.443194 0.032616 13 1 0 -1.694174 1.129547 2.214328 14 1 0 -1.689767 -1.131617 2.216234 15 6 0 1.424128 1.142790 -0.238958 16 6 0 0.292315 0.705136 -1.100337 17 6 0 0.295062 -0.704987 -1.099184 18 6 0 1.428554 -1.136825 -0.237089 19 1 0 -0.066795 1.345684 -1.909298 20 1 0 -0.061586 -1.348260 -1.907068 21 8 0 1.891334 -2.214527 0.100585 22 8 0 1.882718 2.222836 0.096936 23 8 0 2.078362 0.004670 0.274620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522067 0.000000 3 C 2.519051 1.489750 0.000000 4 C 2.889225 2.494326 1.394392 0.000000 5 C 2.494329 2.889221 2.393919 1.396744 0.000000 6 C 1.489747 2.519049 2.710959 2.393917 1.394389 7 H 1.124017 2.179852 3.294648 3.838132 3.395608 8 H 2.179851 1.124017 2.154451 3.395613 3.838141 9 H 3.506877 2.206037 1.102237 2.172234 3.396806 10 H 3.983787 3.471478 2.172950 1.099474 2.171115 11 H 3.471482 3.983784 3.394762 2.171114 1.099474 12 H 2.206038 3.506875 3.801487 3.396802 2.172233 13 H 2.170226 1.126158 2.118082 2.975281 3.465624 14 H 1.126158 2.170227 3.258263 3.465649 2.975302 15 C 3.484624 2.944967 2.828467 3.781541 4.181410 16 C 3.190236 2.833942 2.170384 2.635107 2.985546 17 C 2.833969 3.190237 2.921196 2.985531 2.635131 18 C 2.944985 3.484627 3.765655 4.181392 3.781545 19 H 4.056756 3.515224 2.423610 2.644005 3.279275 20 H 3.515227 4.056734 3.630004 3.279228 2.643994 21 O 3.471824 4.336762 4.835200 5.163807 4.524060 22 O 4.336757 3.471808 3.368930 4.524062 5.163827 23 O 3.345964 3.345960 3.707166 4.536899 4.536909 6 7 8 9 10 6 C 0.000000 7 H 2.154449 0.000000 8 H 3.294661 2.291843 0.000000 9 H 3.801495 4.169554 2.489009 0.000000 10 H 3.394760 4.935324 4.313524 2.516088 0.000000 11 H 2.172947 4.313521 4.935334 4.310762 2.509332 12 H 1.102235 2.489005 4.169561 4.882556 4.310759 13 H 3.258242 2.902396 1.800448 2.592833 3.809992 14 H 2.118080 1.800448 2.902381 4.214635 4.493358 15 C 3.765690 3.326018 2.416176 2.952609 4.491839 16 C 2.921236 3.402938 2.889328 2.560086 3.266829 17 C 2.170448 2.889338 3.402951 3.665936 3.769701 18 C 2.828505 2.416184 3.326037 4.455138 5.088895 19 H 3.630064 4.424045 3.660339 2.503966 2.897095 20 H 2.423642 3.660334 4.424044 4.407163 3.892679 21 O 3.368957 2.692698 4.173779 5.595838 6.109710 22 O 4.835232 4.173761 2.692688 3.106081 5.117997 23 O 3.707198 2.757891 2.757901 4.103023 5.409929 11 12 13 14 15 11 H 0.000000 12 H 2.516090 0.000000 13 H 4.493333 4.214625 0.000000 14 H 3.810016 2.592847 2.261169 0.000000 15 C 5.088919 4.455156 3.967694 4.571350 0.000000 16 C 3.769725 3.665961 3.887579 4.278079 1.488124 17 C 3.266856 2.560131 4.278076 3.887616 2.330034 18 C 4.491846 2.952630 4.571358 3.967713 2.279620 19 H 3.892734 4.407206 4.438397 5.078491 2.248122 20 H 2.897092 2.503994 5.078461 4.438415 3.345932 21 O 5.117995 3.106092 5.339158 4.298017 3.406632 22 O 6.109736 5.595854 4.297998 5.339142 1.220504 23 O 5.409942 4.103036 4.388603 4.388600 1.409646 16 17 18 19 20 16 C 0.000000 17 C 1.410127 0.000000 18 C 2.330034 1.488118 0.000000 19 H 1.092556 2.234385 3.345923 0.000000 20 H 2.234389 1.092554 2.248121 2.693949 0.000000 21 O 3.538857 2.503246 1.220504 4.533100 2.931720 22 O 2.503249 3.538856 3.406634 2.931718 4.533108 23 O 2.360323 2.360320 1.409649 3.342083 3.342089 21 22 23 21 O 0.000000 22 O 4.437372 0.000000 23 O 2.233854 2.233855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965736 0.761020 1.438926 2 6 0 0.965722 -0.761047 1.438912 3 6 0 1.370488 -1.355486 0.134243 4 6 0 2.306580 -0.698385 -0.663429 5 6 0 2.306603 0.698360 -0.663412 6 6 0 1.370543 1.355474 0.134280 7 1 0 -0.045057 1.145915 1.744811 8 1 0 -0.045072 -1.145928 1.744812 9 1 0 1.211577 -2.441285 0.030738 10 1 0 2.914989 -1.254680 -1.390902 11 1 0 2.915028 1.254651 -1.390876 12 1 0 1.211633 2.441271 0.030774 13 1 0 1.692677 -1.130612 2.215565 14 1 0 1.692681 1.130557 2.215603 15 6 0 -1.424998 -1.139799 -0.238538 16 6 0 -0.292106 -0.705066 -1.099977 17 6 0 -0.292102 0.705061 -1.099989 18 6 0 -1.424977 1.139821 -0.238552 19 1 0 0.065967 -1.346980 -1.908314 20 1 0 0.066013 1.346969 -1.908309 21 8 0 -1.885743 2.218702 0.098109 22 8 0 -1.885783 -2.218670 0.098126 23 8 0 -2.077146 0.000018 0.273928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201019 0.8809280 0.6754780 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7394711399 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.241506 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.951917 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.554D-01 DiagD=T ESCF= 7.980020 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.255886 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198756 Diff= 0.206D+01 RMSDP= 0.248D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318510 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.459144 Diff=-0.141D+00 RMSDP= 0.298D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373235 Diff= 0.859D-01 RMSDP= 0.189D-03. It= 9 PL= 0.853D-03 DiagD=F ESCF= -1.373890 Diff=-0.655D-03 RMSDP= 0.241D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374584 Diff=-0.694D-03 RMSDP= 0.360D-04. It= 11 PL= 0.907D-04 DiagD=F ESCF= -1.374220 Diff= 0.364D-03 RMSDP= 0.223D-04. It= 12 PL= 0.675D-04 DiagD=F ESCF= -1.374229 Diff=-0.827D-05 RMSDP= 0.366D-04. It= 13 PL= 0.169D-04 DiagD=F ESCF= -1.374243 Diff=-0.145D-04 RMSDP= 0.647D-05. It= 14 PL= 0.112D-04 DiagD=F ESCF= -1.374236 Diff= 0.693D-05 RMSDP= 0.431D-05. It= 15 PL= 0.760D-05 DiagD=F ESCF= -1.374237 Diff=-0.285D-06 RMSDP= 0.855D-05. It= 16 PL= 0.143D-05 DiagD=F ESCF= -1.374237 Diff=-0.726D-06 RMSDP= 0.123D-05. It= 17 PL= 0.215D-05 DiagD=F ESCF= -1.374237 Diff= 0.393D-06 RMSDP= 0.768D-06. It= 18 PL= 0.140D-05 DiagD=F ESCF= -1.374237 Diff=-0.933D-08 RMSDP= 0.147D-05. It= 19 PL= 0.336D-06 DiagD=F ESCF= -1.374237 Diff=-0.217D-07 RMSDP= 0.242D-06. 4-point extrapolation. It= 20 PL= 0.429D-06 DiagD=F ESCF= -1.374237 Diff= 0.110D-07 RMSDP= 0.155D-06. It= 21 PL= 0.347D-06 DiagD=F ESCF= -1.374237 Diff= 0.766D-09 RMSDP= 0.716D-06. It= 22 PL= 0.244D-06 DiagD=F ESCF= -1.374237 Diff=-0.551D-08 RMSDP= 0.615D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 62 J= 52 Difference= 1.6245105507D-04 Max difference between analytic and numerical forces: I= 62 Difference= 1.1597531272D-04 Energy= -0.050503264801 NIter= 23. Dipole moment= 2.074289 -0.000028 -0.700202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000151 -0.000000041 0.000001433 2 6 0.000000033 0.000000033 0.000001014 3 6 0.000003894 0.000000760 -0.000002585 4 6 -0.000001479 -0.000000600 -0.000001687 5 6 -0.000001987 0.000000869 -0.000002125 6 6 0.000007433 -0.000000085 -0.000004878 7 1 -0.000000173 0.000000079 -0.000000135 8 1 -0.000000129 -0.000000120 -0.000000011 9 1 -0.000000694 0.000000468 0.000000475 10 1 -0.000000437 0.000000103 0.000000475 11 1 -0.000000325 -0.000000006 0.000000573 12 1 -0.000001303 -0.000000970 0.000000950 13 1 0.000000027 0.000000055 0.000000009 14 1 0.000000151 0.000000059 -0.000000058 15 6 0.000002122 0.000000895 -0.000000215 16 6 -0.000003373 0.000003320 0.000002510 17 6 -0.000006009 -0.000003351 0.000005046 18 6 0.000002952 -0.000001259 0.000000553 19 1 -0.000000138 0.000000309 -0.000000296 20 1 -0.000000184 -0.000000471 -0.000000827 21 8 -0.000000233 0.000000422 -0.000000165 22 8 -0.000000227 -0.000000347 -0.000000059 23 8 0.000000229 -0.000000120 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003161 RMS 0.000000758 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 --- -0.04112 0.00136 0.00309 0.00329 0.00550 Eigenvalues --- 0.00595 0.00953 0.00982 0.01223 0.01232 Eigenvalues --- 0.01293 0.01612 0.01718 0.01922 0.02400 Eigenvalues --- 0.02473 0.03207 0.03414 0.03537 0.03590 Eigenvalues --- 0.03816 0.04139 0.05004 0.07149 0.07503 Eigenvalues --- 0.07830 0.08402 0.08667 0.09154 0.09953 Eigenvalues --- 0.10324 0.11090 0.11228 0.12511 0.13597 Eigenvalues --- 0.16413 0.17278 0.17305 0.22438 0.27150 Eigenvalues --- 0.27842 0.30044 0.30486 0.30760 0.30941 Eigenvalues --- 0.31705 0.33167 0.33254 0.34147 0.34969 Eigenvalues --- 0.36336 0.36587 0.37510 0.37581 0.38046 Eigenvalues --- 0.39510 0.42257 0.48987 0.53867 0.60406 Eigenvalues --- 0.68119 1.11120 1.112391000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00356 -0.01802 -0.00370 0.00268 0.19763 R6 R7 R8 R9 R10 1 -0.01802 -0.00369 0.00267 0.19766 -0.10590 R11 R12 R13 R14 R15 1 -0.01244 0.18305 0.36248 0.12019 0.10190 R16 R17 R18 R19 R20 1 0.00084 0.12169 -0.04751 -0.10590 0.00083 R21 R22 R23 R24 R25 1 0.12166 -0.04751 -0.01244 0.36245 0.18305 R26 R27 R28 R29 R30 1 0.12018 0.00511 -0.05919 0.00188 0.00513 R31 R32 R33 R34 R35 1 -0.05920 0.00184 0.21160 0.21160 0.00000 R36 R37 R38 R39 R40 1 -0.00239 0.00610 -0.11685 -0.00887 -0.00001 R41 R42 R43 A1 A2 1 -0.00887 -0.00239 0.00609 0.01505 -0.00371 A3 A4 A5 A6 A7 1 -0.00837 0.01658 -0.01681 -0.00467 0.01505 A8 A9 A10 A11 A12 1 -0.00373 -0.00836 0.01661 -0.01684 -0.00465 A13 A14 A15 A16 A17 1 0.03499 0.00922 0.02217 0.01394 0.02091 A18 A19 A20 A21 A22 1 -0.03765 0.01394 -0.03765 0.02092 0.03499 A23 A24 A25 A26 A27 1 0.00922 0.02215 0.00773 -0.01539 0.00762 A28 A29 A30 A31 A32 1 0.02072 0.01316 0.05497 0.02071 0.05496 A33 A34 A35 A36 A37 1 0.01313 0.00771 -0.01538 0.00764 -0.00975 D1 D2 D3 D4 D5 1 0.00001 -0.03001 -0.01744 0.03000 -0.00002 D6 D7 D8 D9 D10 1 0.01254 0.01742 -0.01259 -0.00003 0.11329 D11 D12 D13 D14 D15 1 -0.06931 0.09425 -0.08835 0.10051 -0.08209 D16 D17 D18 D19 D20 1 -0.11329 0.06931 -0.09426 0.08834 -0.10051 D21 D22 D23 D24 D25 1 0.08210 0.11920 0.14156 -0.06925 -0.04688 D26 D27 D28 D29 D30 1 0.00001 0.01639 -0.01639 -0.00001 -0.11921 D31 D32 D33 D34 D35 1 0.06923 -0.14156 0.04688 0.01151 -0.17096 D36 D37 D38 D39 D40 1 0.02969 -0.15278 -0.04845 -0.03411 -0.00002 D41 D42 D43 D44 D45 1 -0.18020 0.18023 0.00004 -0.01145 -0.02966 D46 D47 D48 D49 1 0.17097 0.15276 0.04844 0.03408 RFO step: Lambda0=6.366138346D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002228 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 2.87629 0.00000 0.00000 0.00000 0.00000 2.87629 R2 2.81521 0.00000 0.00000 0.00000 0.00000 2.81522 R3 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R4 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R5 5.35543 0.00000 0.00000 -0.00004 -0.00004 5.35539 R6 2.81522 0.00000 0.00000 0.00000 0.00000 2.81522 R7 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R8 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R9 5.35537 0.00000 0.00000 0.00001 0.00001 5.35539 R10 2.63502 0.00000 0.00000 -0.00001 -0.00001 2.63501 R11 2.08293 0.00000 0.00000 0.00000 0.00000 2.08292 R12 5.34503 0.00000 0.00000 0.00013 0.00013 5.34516 R13 4.10143 0.00000 0.00000 0.00010 0.00010 4.10153 R14 4.57996 0.00000 0.00000 0.00000 0.00000 4.57996 R15 2.63946 0.00000 0.00000 0.00001 0.00001 2.63948 R16 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R17 4.97963 0.00000 0.00000 0.00005 0.00005 4.97968 R18 4.99644 0.00000 0.00000 -0.00005 -0.00005 4.99639 R19 2.63501 0.00000 0.00000 -0.00001 -0.00001 2.63501 R20 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R21 4.97968 0.00000 0.00000 0.00000 0.00000 4.97968 R22 4.99642 0.00000 0.00000 -0.00003 -0.00003 4.99639 R23 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 R24 4.10155 0.00000 0.00000 -0.00002 -0.00002 4.10153 R25 5.34510 0.00000 0.00000 0.00006 0.00006 5.34516 R26 4.58002 0.00000 0.00000 -0.00006 -0.00006 4.57996 R27 4.56593 0.00000 0.00000 0.00001 0.00001 4.56593 R28 5.08846 0.00000 0.00000 0.00003 0.00003 5.08849 R29 5.21166 0.00000 0.00000 0.00007 0.00007 5.21172 R30 4.56591 0.00000 0.00000 0.00002 0.00002 4.56593 R31 5.08844 0.00000 0.00000 0.00005 0.00005 5.08849 R32 5.21168 0.00000 0.00000 0.00005 0.00005 5.21173 R33 4.83786 0.00000 0.00000 0.00012 0.00012 4.83798 R34 4.83795 0.00000 0.00000 0.00003 0.00003 4.83798 R35 2.81215 0.00000 0.00000 0.00000 0.00000 2.81215 R36 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R37 2.66384 0.00000 0.00000 0.00000 0.00000 2.66385 R38 2.66475 0.00000 0.00000 -0.00001 -0.00001 2.66474 R39 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R40 2.81214 0.00000 0.00000 0.00001 0.00001 2.81215 R41 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R42 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R43 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A3 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A4 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A5 1.87301 0.00000 0.00000 0.00000 0.00000 1.87301 A6 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A7 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A8 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A9 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A10 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A11 1.87301 0.00000 0.00000 0.00000 0.00000 1.87301 A12 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A13 2.08903 0.00000 0.00000 0.00001 0.00001 2.08905 A14 2.02210 0.00000 0.00000 0.00000 0.00000 2.02210 A15 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A16 2.06150 0.00000 0.00000 0.00000 0.00000 2.06151 A17 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A20 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A21 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A22 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A23 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02210 A24 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A25 2.35368 0.00000 0.00000 0.00000 0.00000 2.35368 A26 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A27 2.02619 0.00000 0.00000 0.00000 0.00000 2.02619 A28 1.86726 0.00000 0.00000 0.00000 0.00000 1.86727 A29 2.10151 0.00000 0.00000 0.00000 0.00000 2.10152 A30 2.19880 0.00000 0.00000 0.00001 0.00001 2.19881 A31 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A32 2.19881 0.00000 0.00000 0.00000 0.00000 2.19881 A33 2.10152 0.00000 0.00000 -0.00001 -0.00001 2.10152 A34 2.35368 0.00000 0.00000 0.00000 0.00000 2.35368 A35 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A36 2.02618 0.00000 0.00000 0.00000 0.00000 2.02619 A37 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.16553 0.00000 0.00000 0.00002 0.00002 -2.16551 D3 2.08838 0.00000 0.00000 0.00002 0.00002 2.08840 D4 2.16548 0.00000 0.00000 0.00002 0.00002 2.16551 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 -2.02930 0.00000 0.00000 0.00002 0.00002 -2.02928 D7 -2.08842 0.00000 0.00000 0.00002 0.00002 -2.08840 D8 2.02926 0.00000 0.00000 0.00002 0.00002 2.02928 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -0.57391 0.00000 0.00000 0.00001 0.00001 -0.57391 D11 2.95659 0.00000 0.00000 0.00004 0.00004 2.95662 D12 -2.73733 0.00000 0.00000 0.00001 0.00001 -2.73732 D13 0.79317 0.00000 0.00000 0.00004 0.00004 0.79321 D14 1.53269 0.00000 0.00000 0.00001 0.00001 1.53270 D15 -1.21999 0.00000 0.00000 0.00004 0.00004 -1.21995 D16 0.57395 0.00000 0.00000 -0.00004 -0.00004 0.57391 D17 -2.95662 0.00000 0.00000 -0.00001 -0.00001 -2.95662 D18 2.73736 0.00000 0.00000 -0.00004 -0.00004 2.73732 D19 -0.79320 0.00000 0.00000 -0.00001 -0.00001 -0.79321 D20 -1.53265 0.00000 0.00000 -0.00005 -0.00005 -1.53270 D21 1.21996 0.00000 0.00000 -0.00001 -0.00001 1.21995 D22 -0.59978 0.00000 0.00000 0.00004 0.00004 -0.59974 D23 2.71101 0.00000 0.00000 0.00002 0.00002 2.71104 D24 2.94898 0.00000 0.00000 0.00000 0.00000 2.94898 D25 -0.02342 0.00000 0.00000 -0.00002 -0.00002 -0.02343 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -2.97305 0.00000 0.00000 -0.00002 -0.00002 -2.97307 D28 2.97306 0.00000 0.00000 0.00001 0.00001 2.97307 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.59975 0.00000 0.00000 -0.00002 -0.00002 0.59974 D31 -2.94893 0.00000 0.00000 -0.00005 -0.00005 -2.94898 D32 -2.71103 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D33 0.02347 0.00000 0.00000 -0.00004 -0.00004 0.02343 D34 3.12897 0.00000 0.00000 0.00001 0.00001 3.12898 D35 0.45735 0.00000 0.00000 -0.00004 -0.00004 0.45731 D36 -0.00991 0.00000 0.00000 0.00001 0.00001 -0.00990 D37 -2.68153 0.00000 0.00000 -0.00004 -0.00004 -2.68157 D38 0.01610 0.00000 0.00000 -0.00001 -0.00001 0.01609 D39 -3.12335 0.00000 0.00000 -0.00001 -0.00001 -3.12336 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 -2.63796 0.00000 0.00000 0.00001 0.00001 -2.63796 D42 2.63792 0.00000 0.00000 0.00004 0.00004 2.63796 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D44 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12898 D45 0.00989 0.00000 0.00000 0.00000 0.00000 0.00990 D46 -0.45731 0.00000 0.00000 0.00000 0.00000 -0.45731 D47 2.68157 0.00000 0.00000 -0.00001 -0.00001 2.68157 D48 -0.01609 0.00000 0.00000 0.00000 0.00000 -0.01609 D49 3.12336 0.00000 0.00000 0.00000 0.00000 3.12336 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.079025D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4897 -DE/DX = 0.0 ! ! R3 R(1,7) 1.124 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1262 -DE/DX = 0.0 ! ! R5 R(1,17) 2.834 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4897 -DE/DX = 0.0 ! ! R7 R(2,8) 1.124 -DE/DX = 0.0 ! ! R8 R(2,13) 1.1262 -DE/DX = 0.0 ! ! R9 R(2,16) 2.8339 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,15) 2.8285 -DE/DX = 0.0 ! ! R13 R(3,16) 2.1704 -DE/DX = 0.0 ! ! R14 R(3,19) 2.4236 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6351 -DE/DX = 0.0 ! ! R18 R(4,19) 2.644 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R20 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R21 R(5,17) 2.6351 -DE/DX = 0.0 ! ! R22 R(5,20) 2.644 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1022 -DE/DX = 0.0 ! ! R24 R(6,17) 2.1704 -DE/DX = 0.0 ! ! R25 R(6,18) 2.8285 -DE/DX = 0.0 ! ! R26 R(6,20) 2.4236 -DE/DX = 0.0 ! ! R27 R(7,18) 2.4162 -DE/DX = 0.0 ! ! R28 R(7,21) 2.6927 -DE/DX = 0.0 ! ! R29 R(7,23) 2.7579 -DE/DX = 0.0 ! ! R30 R(8,15) 2.4162 -DE/DX = 0.0 ! ! R31 R(8,22) 2.6927 -DE/DX = 0.0 ! ! R32 R(8,23) 2.7579 -DE/DX = 0.0 ! ! R33 R(9,16) 2.5601 -DE/DX = 0.0 ! ! R34 R(12,17) 2.5601 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4881 -DE/DX = 0.0 ! ! R36 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R37 R(15,23) 1.4096 -DE/DX = 0.0 ! ! R38 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R39 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R40 R(17,18) 1.4881 -DE/DX = 0.0 ! ! R41 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R42 R(18,21) 1.2205 -DE/DX = 0.0 ! ! R43 R(18,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5172 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0245 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.1567 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.2453 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.3157 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.2863 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5172 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0245 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.1566 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2453 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.3157 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.2864 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.6929 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.8576 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.4831 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.1155 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7677 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.3954 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.1156 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.3953 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7677 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.6935 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.858 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.4835 -DE/DX = 0.0 ! ! A25 A(16,15,22) 134.8559 -DE/DX = 0.0 ! ! A26 A(16,15,23) 109.052 -DE/DX = 0.0 ! ! A27 A(22,15,23) 116.0919 -DE/DX = 0.0 ! ! A28 A(15,16,17) 106.9862 -DE/DX = 0.0 ! ! A29 A(15,16,19) 120.4078 -DE/DX = 0.0 ! ! A30 A(17,16,19) 125.9817 -DE/DX = 0.0 ! ! A31 A(16,17,18) 106.9866 -DE/DX = 0.0 ! ! A32 A(16,17,20) 125.9824 -DE/DX = 0.0 ! ! A33 A(18,17,20) 120.4084 -DE/DX = 0.0 ! ! A34 A(17,18,21) 134.8561 -DE/DX = 0.0 ! ! A35 A(17,18,23) 109.0521 -DE/DX = 0.0 ! ! A36 A(21,18,23) 116.0917 -DE/DX = 0.0 ! ! A37 A(15,23,18) 107.9145 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -124.0756 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 119.6552 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 124.0731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0013 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -116.2704 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -119.6579 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 116.2678 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -0.0013 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -32.8828 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.3999 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -156.8372 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 45.4455 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 87.8169 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -69.9003 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 32.885 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -169.4016 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 156.8394 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -45.4472 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -87.8147 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 69.8987 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -34.3646 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 155.3295 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 168.9642 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -1.3416 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0005 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -170.3431 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 170.3439 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 34.3633 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -168.9615 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -155.3306 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 1.3446 -DE/DX = 0.0 ! ! D34 D(22,15,16,17) 179.2768 -DE/DX = 0.0 ! ! D35 D(22,15,16,19) 26.2041 -DE/DX = 0.0 ! ! D36 D(23,15,16,17) -0.5677 -DE/DX = 0.0 ! ! D37 D(23,15,16,19) -153.6405 -DE/DX = 0.0 ! ! D38 D(16,15,23,18) 0.9223 -DE/DX = 0.0 ! ! D39 D(22,15,23,18) -178.955 -DE/DX = 0.0 ! ! D40 D(15,16,17,18) 0.0005 -DE/DX = 0.0 ! ! D41 D(15,16,17,20) -151.1441 -DE/DX = 0.0 ! ! D42 D(19,16,17,18) 151.1416 -DE/DX = 0.0 ! ! D43 D(19,16,17,20) -0.003 -DE/DX = 0.0 ! ! D44 D(16,17,18,21) -179.2778 -DE/DX = 0.0 ! ! D45 D(16,17,18,23) 0.5669 -DE/DX = 0.0 ! ! D46 D(20,17,18,21) -26.2018 -DE/DX = 0.0 ! ! D47 D(20,17,18,23) 153.6429 -DE/DX = 0.0 ! ! D48 D(17,18,23,15) -0.922 -DE/DX = 0.0 ! ! D49 D(21,18,23,15) 178.9554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963339 -0.761304 1.439445 2 6 0 -0.966293 0.760760 1.438173 3 6 0 -1.371872 1.353330 0.132907 4 6 0 -2.306469 0.693746 -0.664469 5 6 0 -2.303767 -0.702995 -0.663299 6 6 0 -1.366639 -1.357623 0.135183 7 1 0 0.048122 -1.143974 1.745914 8 1 0 0.043667 1.147864 1.744022 9 1 0 -1.215052 2.439351 0.028547 10 1 0 -2.915768 1.248253 -1.392562 11 1 0 -2.910913 -1.261073 -1.390463 12 1 0 -1.205584 -2.443194 0.032616 13 1 0 -1.694174 1.129547 2.214328 14 1 0 -1.689767 -1.131617 2.216234 15 6 0 1.424128 1.142790 -0.238958 16 6 0 0.292315 0.705136 -1.100337 17 6 0 0.295062 -0.704987 -1.099184 18 6 0 1.428554 -1.136825 -0.237089 19 1 0 -0.066795 1.345684 -1.909298 20 1 0 -0.061586 -1.348260 -1.907068 21 8 0 1.891334 -2.214527 0.100585 22 8 0 1.882718 2.222836 0.096936 23 8 0 2.078362 0.004670 0.274620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522067 0.000000 3 C 2.519051 1.489750 0.000000 4 C 2.889225 2.494326 1.394392 0.000000 5 C 2.494329 2.889221 2.393919 1.396744 0.000000 6 C 1.489747 2.519049 2.710959 2.393917 1.394389 7 H 1.124017 2.179852 3.294648 3.838132 3.395608 8 H 2.179851 1.124017 2.154451 3.395613 3.838141 9 H 3.506877 2.206037 1.102237 2.172234 3.396806 10 H 3.983787 3.471478 2.172950 1.099474 2.171115 11 H 3.471482 3.983784 3.394762 2.171114 1.099474 12 H 2.206038 3.506875 3.801487 3.396802 2.172233 13 H 2.170226 1.126158 2.118082 2.975281 3.465624 14 H 1.126158 2.170227 3.258263 3.465649 2.975302 15 C 3.484624 2.944967 2.828467 3.781541 4.181410 16 C 3.190236 2.833942 2.170384 2.635107 2.985546 17 C 2.833969 3.190237 2.921196 2.985531 2.635131 18 C 2.944985 3.484627 3.765655 4.181392 3.781545 19 H 4.056756 3.515224 2.423610 2.644005 3.279275 20 H 3.515227 4.056734 3.630004 3.279228 2.643994 21 O 3.471824 4.336762 4.835200 5.163807 4.524060 22 O 4.336757 3.471808 3.368930 4.524062 5.163827 23 O 3.345964 3.345960 3.707166 4.536899 4.536909 6 7 8 9 10 6 C 0.000000 7 H 2.154449 0.000000 8 H 3.294661 2.291843 0.000000 9 H 3.801495 4.169554 2.489009 0.000000 10 H 3.394760 4.935324 4.313524 2.516088 0.000000 11 H 2.172947 4.313521 4.935334 4.310762 2.509332 12 H 1.102235 2.489005 4.169561 4.882556 4.310759 13 H 3.258242 2.902396 1.800448 2.592833 3.809992 14 H 2.118080 1.800448 2.902381 4.214635 4.493358 15 C 3.765690 3.326018 2.416176 2.952609 4.491839 16 C 2.921236 3.402938 2.889328 2.560086 3.266829 17 C 2.170448 2.889338 3.402951 3.665936 3.769701 18 C 2.828505 2.416184 3.326037 4.455138 5.088895 19 H 3.630064 4.424045 3.660339 2.503966 2.897095 20 H 2.423642 3.660334 4.424044 4.407163 3.892679 21 O 3.368957 2.692698 4.173779 5.595838 6.109710 22 O 4.835232 4.173761 2.692688 3.106081 5.117997 23 O 3.707198 2.757891 2.757901 4.103023 5.409929 11 12 13 14 15 11 H 0.000000 12 H 2.516090 0.000000 13 H 4.493333 4.214625 0.000000 14 H 3.810016 2.592847 2.261169 0.000000 15 C 5.088919 4.455156 3.967694 4.571350 0.000000 16 C 3.769725 3.665961 3.887579 4.278079 1.488124 17 C 3.266856 2.560131 4.278076 3.887616 2.330034 18 C 4.491846 2.952630 4.571358 3.967713 2.279620 19 H 3.892734 4.407206 4.438397 5.078491 2.248122 20 H 2.897092 2.503994 5.078461 4.438415 3.345932 21 O 5.117995 3.106092 5.339158 4.298017 3.406632 22 O 6.109736 5.595854 4.297998 5.339142 1.220504 23 O 5.409942 4.103036 4.388603 4.388600 1.409646 16 17 18 19 20 16 C 0.000000 17 C 1.410127 0.000000 18 C 2.330034 1.488118 0.000000 19 H 1.092556 2.234385 3.345923 0.000000 20 H 2.234389 1.092554 2.248121 2.693949 0.000000 21 O 3.538857 2.503246 1.220504 4.533100 2.931720 22 O 2.503249 3.538856 3.406634 2.931718 4.533108 23 O 2.360323 2.360320 1.409649 3.342083 3.342089 21 22 23 21 O 0.000000 22 O 4.437372 0.000000 23 O 2.233854 2.233855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965736 0.761020 1.438926 2 6 0 0.965722 -0.761047 1.438912 3 6 0 1.370488 -1.355486 0.134243 4 6 0 2.306580 -0.698385 -0.663429 5 6 0 2.306603 0.698360 -0.663412 6 6 0 1.370543 1.355474 0.134280 7 1 0 -0.045057 1.145915 1.744811 8 1 0 -0.045072 -1.145928 1.744812 9 1 0 1.211577 -2.441285 0.030738 10 1 0 2.914989 -1.254680 -1.390902 11 1 0 2.915028 1.254651 -1.390876 12 1 0 1.211633 2.441271 0.030774 13 1 0 1.692677 -1.130612 2.215565 14 1 0 1.692681 1.130557 2.215603 15 6 0 -1.424998 -1.139799 -0.238538 16 6 0 -0.292106 -0.705066 -1.099977 17 6 0 -0.292102 0.705061 -1.099989 18 6 0 -1.424977 1.139821 -0.238552 19 1 0 0.065967 -1.346980 -1.908314 20 1 0 0.066013 1.346969 -1.908309 21 8 0 -1.885743 2.218702 0.098109 22 8 0 -1.885783 -2.218670 0.098126 23 8 0 -2.077146 0.000018 0.273928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201019 0.8809280 0.6754780 ********************************************************************** 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 -- -1.55590 -1.45665 -1.44462 -1.36899 -1.23232 Alpha occ. eigenvalues -- -1.19007 -1.18101 -0.97167 -0.89236 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81025 -0.67969 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64683 -0.63205 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36671 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03386 0.05261 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09317 0.10608 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19088 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151552 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080683 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148943 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148952 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080673 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892472 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861887 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859928 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861886 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897095 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897093 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677337 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205206 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205232 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677335 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829382 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829379 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263214 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263213 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264589 Mulliken atomic charges: 1 1 C -0.151552 2 C -0.151551 3 C -0.080683 4 C -0.148943 5 C -0.148952 6 C -0.080673 7 H 0.107528 8 H 0.107527 9 H 0.138113 10 H 0.140072 11 H 0.140073 12 H 0.138114 13 H 0.102905 14 H 0.102907 15 C 0.322663 16 C -0.205206 17 C -0.205232 18 C 0.322665 19 H 0.170618 20 H 0.170621 21 O -0.263214 22 O -0.263213 23 O -0.264589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058883 2 C 0.058882 3 C 0.057430 4 C -0.008871 5 C -0.008879 6 C 0.057441 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.322663 16 C -0.034588 17 C -0.034612 18 C 0.322665 19 H 0.000000 20 H 0.000000 21 O -0.263214 22 O -0.263213 23 O -0.264589 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.063236 2 C -0.063243 3 C -0.119138 4 C -0.157120 5 C -0.157128 6 C -0.119079 7 H 0.057166 8 H 0.057172 9 H 0.098357 10 H 0.140664 11 H 0.140665 12 H 0.098358 13 H 0.058178 14 H 0.058170 15 C 1.155027 16 C -0.136180 17 C -0.136303 18 C 1.155050 19 H 0.094484 20 H 0.094510 21 O -0.718054 22 O -0.718063 23 O -0.819773 Sum of APT charges= 0.00048 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052100 2 C 0.052106 3 C -0.020782 4 C -0.016456 5 C -0.016463 6 C -0.020721 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.155027 16 C -0.041696 17 C -0.041793 18 C 1.155050 19 H 0.000000 20 H 0.000000 21 O -0.718054 22 O -0.718063 23 O -0.819773 Sum of APT charges= 0.00048 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -811.5514 -5.1153 -4.6185 -2.3238 -0.0058 0.0875 Low frequencies --- 0.1809 60.5812 123.7714 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3298768 16.5772975 8.9895794 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 -- -811.5514 60.5811 123.7714 Red. masses -- 7.0398 4.4864 7.1662 Frc consts -- 2.7318 0.0097 0.0647 IR Inten -- 96.5690 0.5537 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 2 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 6 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 7 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 10 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 11 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1599 167.2603 219.0583 Red. masses -- 8.3644 14.4014 4.4251 Frc consts -- 0.0954 0.2374 0.1251 IR Inten -- 4.1490 0.3644 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 2 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 8 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 9 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 10 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 11 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.19 0.11 14 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 19 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 20 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.6760 257.6872 359.3675 Red. masses -- 3.8321 1.9123 2.9998 Frc consts -- 0.1243 0.0748 0.2283 IR Inten -- 3.3563 0.1319 2.7852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 2 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 3 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 5 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 6 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 7 1 -0.15 0.01 -0.26 0.27 0.11 0.28 0.20 0.00 0.24 8 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.28 0.20 0.00 0.24 9 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 10 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 11 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 12 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 13 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 14 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 15 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.05 16 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 18 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.05 19 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 20 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 21 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6511 446.6191 500.6553 Red. masses -- 11.0566 7.0392 2.1228 Frc consts -- 0.9941 0.8273 0.3135 IR Inten -- 19.6192 0.0305 0.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 3 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 4 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 5 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 6 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 7 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 8 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 9 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 10 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 11 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 12 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 0.10 0.03 0.08 13 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 14 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 15 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 16 6 -0.16 0.02 0.11 0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 -0.16 -0.02 0.11 -0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 19 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 20 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 21 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 22 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9177 581.9319 601.4701 Red. masses -- 6.2302 5.5746 5.5628 Frc consts -- 1.1303 1.1123 1.1857 IR Inten -- 17.5152 0.4722 1.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 2 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 3 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 4 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 5 6 0.05 0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 6 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 7 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 8 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 9 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 10 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 11 1 0.15 0.00 0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 12 1 0.01 0.01 0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 13 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 14 1 0.05 -0.05 -0.07 0.01 0.14 0.19 -0.22 0.13 0.24 15 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 16 6 0.19 0.14 -0.01 0.06 0.01 0.02 -0.04 -0.01 -0.04 17 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.04 18 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 19 1 0.35 0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 20 1 -0.35 0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 21 8 0.18 0.10 -0.10 0.02 0.02 0.00 0.02 0.01 0.02 22 8 -0.18 0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.1315 698.0610 734.4090 Red. masses -- 6.7835 12.1727 6.0604 Frc consts -- 1.8163 3.4948 1.9259 IR Inten -- 9.2758 0.8578 4.8216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 2 6 -0.06 0.01 0.04 0.00 0.00 0.01 -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 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 5 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 7 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 10 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 11 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 12 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 13 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 14 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 15 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 16 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 17 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 18 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 19 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 20 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 21 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 22 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 -0.09 -0.11 -0.02 23 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.4928 802.1151 819.5029 Red. masses -- 5.8277 1.1461 1.2141 Frc consts -- 2.0437 0.4345 0.4804 IR Inten -- 7.6088 72.1722 0.3617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 2 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 5 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 6 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 7 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 9 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 10 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 11 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 12 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 13 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 14 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 15 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5726 891.6110 970.8633 Red. masses -- 1.5101 1.1529 1.4824 Frc consts -- 0.6852 0.5400 0.8233 IR Inten -- 1.2927 13.5627 1.0293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 2 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 5 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 6 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 7 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 8 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 9 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 10 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 11 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 12 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 13 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 14 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 15 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 19 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 20 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 21 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.6131 984.5062 996.7540 Red. masses -- 1.3214 1.4597 2.0598 Frc consts -- 0.7426 0.8336 1.2057 IR Inten -- 0.0544 2.7411 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 2 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 3 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 4 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 5 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 6 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 7 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 8 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.29 10 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 11 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 12 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.29 13 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 14 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 15 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 19 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 20 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 21 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0816 1063.9580 1069.2206 Red. masses -- 1.6378 2.0728 2.1142 Frc consts -- 1.0823 1.3825 1.4240 IR Inten -- 0.0757 1.9072 18.7200 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 -0.03 0.14 0.12 -0.03 0.00 0.02 2 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 0.03 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 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 0.02 5 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 -0.02 6 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 0.01 0.02 0.00 7 1 0.01 0.11 -0.45 -0.01 0.18 0.08 -0.01 -0.06 0.13 8 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 0.01 -0.06 -0.13 9 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 0.06 0.00 0.06 10 1 0.13 0.15 -0.07 0.06 0.16 -0.09 -0.08 -0.08 0.02 11 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 0.08 -0.08 -0.02 12 1 0.17 0.03 0.17 0.30 0.08 -0.41 -0.06 0.00 -0.06 13 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 -0.03 -0.03 0.02 14 1 -0.21 0.04 0.24 -0.04 0.18 0.08 0.03 -0.03 -0.02 15 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 0.03 -0.05 16 6 0.00 0.00 0.04 0.01 -0.01 -0.03 -0.08 0.03 0.08 17 6 0.00 0.00 -0.04 0.01 0.01 -0.03 0.08 0.03 -0.08 18 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 0.03 0.05 19 1 -0.22 -0.03 -0.04 0.12 -0.18 0.15 -0.46 -0.38 0.23 20 1 0.22 -0.03 0.04 0.12 0.18 0.15 0.46 -0.38 -0.23 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 23 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.8214 1099.6633 1101.8103 Red. masses -- 1.1603 5.4115 1.6986 Frc consts -- 0.8209 3.8555 1.2150 IR Inten -- 3.3601 2.7405 9.3307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 2 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 6 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 7 1 -0.02 -0.03 0.03 0.01 0.01 -0.01 -0.07 -0.26 0.12 8 1 -0.02 0.03 0.03 0.01 -0.01 -0.01 0.07 -0.26 -0.12 9 1 0.13 -0.01 -0.04 -0.16 0.00 0.09 -0.15 0.11 0.02 10 1 -0.01 0.00 -0.01 0.02 -0.03 0.02 -0.15 -0.36 0.20 11 1 -0.01 0.00 -0.01 0.02 0.03 0.02 0.15 -0.36 -0.20 12 1 0.13 0.01 -0.04 -0.16 0.00 0.09 0.15 0.11 -0.02 13 1 0.00 -0.11 -0.04 0.00 0.11 0.04 0.12 -0.17 -0.27 14 1 0.01 0.11 -0.04 0.00 -0.11 0.04 -0.12 -0.17 0.27 15 6 0.03 0.00 0.00 -0.02 -0.07 0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 0.03 0.24 -0.01 -0.20 0.04 -0.02 0.01 17 6 -0.05 -0.03 0.03 0.24 0.01 -0.20 -0.04 -0.02 -0.01 18 6 0.03 0.00 0.00 -0.02 0.07 0.04 0.00 -0.01 0.00 19 1 0.32 0.55 -0.22 0.35 0.20 -0.33 -0.11 0.09 -0.14 20 1 0.32 -0.55 -0.22 0.35 -0.20 -0.33 0.11 0.09 0.14 21 8 0.01 -0.03 -0.01 -0.07 0.13 0.05 0.00 -0.01 0.00 22 8 0.01 0.03 -0.01 -0.07 -0.13 0.05 0.00 -0.01 0.00 23 8 -0.02 0.00 0.01 -0.24 0.00 0.18 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.5465 1167.4351 1182.3195 Red. masses -- 1.1597 1.1564 1.2222 Frc consts -- 0.9203 0.9286 1.0066 IR Inten -- 1.3512 3.1921 0.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 2 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 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 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 5 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 6 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 7 1 0.09 0.35 -0.29 -0.07 -0.41 0.08 0.02 0.08 0.01 8 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 0.02 -0.08 0.01 9 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 10 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 11 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 13 1 -0.09 0.39 0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 14 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 20 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.8381 1203.0296 1208.4936 Red. masses -- 1.4493 1.5065 2.0847 Frc consts -- 1.2273 1.2846 1.7938 IR Inten -- 87.7816 0.8690 167.5307 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 2 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 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 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 -0.01 -0.01 5 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 -0.01 0.01 6 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 -0.02 0.01 0.01 7 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 0.04 0.19 -0.07 8 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 -0.04 0.19 0.07 9 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 0.25 0.01 -0.41 10 1 0.11 0.27 -0.09 0.21 0.55 -0.10 -0.10 -0.25 0.09 11 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 0.10 -0.25 -0.09 12 1 0.31 -0.01 -0.47 0.11 -0.10 -0.22 -0.25 0.01 0.41 13 1 0.00 -0.04 -0.04 0.07 -0.10 -0.15 0.01 -0.02 -0.01 14 1 0.00 -0.04 0.04 0.07 0.10 -0.15 -0.01 -0.02 0.01 15 6 -0.05 0.06 0.05 0.00 0.00 0.00 -0.08 0.10 0.07 16 6 0.01 -0.02 -0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 17 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 18 6 0.05 0.06 -0.05 0.00 0.00 0.00 0.08 0.10 -0.07 19 1 0.11 0.12 -0.07 -0.07 -0.01 -0.03 0.21 0.21 -0.12 20 1 -0.11 0.12 0.07 -0.07 0.01 -0.03 -0.21 0.21 0.12 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 23 8 0.00 -0.11 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7417 1303.9913 1335.8413 Red. masses -- 1.1068 2.6416 1.3209 Frc consts -- 1.0071 2.6465 1.3888 IR Inten -- 3.2010 0.0640 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 2 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 3 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 6 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 6 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 7 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 8 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 9 1 -0.12 0.01 0.23 0.03 0.00 0.00 0.20 0.02 -0.31 10 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 11 1 -0.03 0.04 0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 12 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 14 1 0.07 0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.6384 1401.3855 1409.5637 Red. masses -- 8.1315 1.1165 3.5027 Frc consts -- 9.2784 1.2918 4.1003 IR Inten -- 220.3372 5.3790 1.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 2 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 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 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 6 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 7 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 8 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 9 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 10 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 11 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 12 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 13 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 14 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.08 -0.18 0.19 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 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 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 20 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.0441 1442.3927 1470.8790 Red. masses -- 1.1219 2.2894 6.0570 Frc consts -- 1.3236 2.8063 7.7208 IR Inten -- 3.2136 2.8860 95.6977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 2 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 3 6 0.00 0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 4 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 5 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 6 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 7 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 8 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 9 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 10 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 11 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 12 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 13 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 14 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 20 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.2180 1665.8006 1691.7121 Red. masses -- 4.5811 9.5882 8.3932 Frc consts -- 6.4363 15.6760 14.1524 IR Inten -- 1.8902 14.3305 17.1207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 2 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 3 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 -0.26 -0.13 0.31 4 6 -0.09 0.23 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 5 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 6 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 7 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 9 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 10 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 11 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 12 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 13 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 14 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 20 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6551 2176.0206 2980.4834 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1408 35.9071 5.6889 IR Inten -- 632.2132 202.3421 0.0433 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 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 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 8 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 15 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 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 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 0.07 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 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.1667 3071.7567 3073.0025 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8128 5.8255 5.8513 IR Inten -- 17.1169 11.7336 4.7203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 2 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.16 -0.13 0.50 -0.18 -0.14 0.49 -0.18 -0.13 8 1 0.38 0.16 -0.14 0.50 0.18 -0.14 -0.49 -0.18 0.13 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 14 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.3713 3166.5292 3186.3817 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3690 6.3685 6.4447 IR Inten -- 57.4088 4.7706 32.8113 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 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 7 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.69 0.07 0.10 0.68 0.07 0.02 0.11 0.01 10 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 11 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 12 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 -0.02 0.11 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.5871 3224.3570 3230.4515 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5402 6.6191 6.6841 IR Inten -- 59.1720 46.3315 82.8595 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 -0.24 0.42 0.52 0.23 -0.41 -0.52 20 1 0.01 0.02 -0.02 0.24 0.41 -0.52 0.23 0.41 -0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1479.172482048.681912671.79860 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) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22010 0.88093 0.67548 1 imaginary frequencies ignored. Zero-point vibrational energy 486483.1 (Joules/Mol) 116.27226 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.16 178.08 200.22 240.65 315.18 (Kelvin) 337.65 370.75 517.05 562.06 642.58 720.33 798.40 837.27 865.38 969.92 1004.35 1056.65 1110.00 1154.06 1179.08 1262.63 1282.83 1396.85 1405.13 1416.48 1434.10 1523.78 1530.80 1538.37 1576.64 1582.17 1585.26 1669.77 1679.68 1701.09 1724.86 1730.89 1738.75 1788.03 1876.15 1921.98 2002.25 2016.28 2028.05 2035.93 2075.28 2116.26 2221.78 2396.71 2433.99 3019.49 3130.80 4288.25 4320.88 4419.57 4421.36 4554.26 4555.92 4584.49 4599.17 4639.12 4647.89 Zero-point correction= 0.185292 (Hartree/Particle) Thermal correction to Energy= 0.195294 Thermal correction to Enthalpy= 0.196239 Thermal correction to Gibbs Free Energy= 0.149523 Sum of electronic and zero-point Energies= 0.134788 Sum of electronic and thermal Energies= 0.144791 Sum of electronic and thermal Enthalpies= 0.145735 Sum of electronic and thermal Free Energies= 0.099020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.245 98.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.772 33.284 26.412 Vibration 1 0.597 1.973 4.438 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.466 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.249 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 0.167660D-68 -68.775572 -158.361606 Total V=0 0.283457D+17 16.452487 37.883252 Vib (Bot) 0.176245D-82 -82.753882 -190.547855 Vib (Bot) 1 0.340847D+01 0.532559 1.226263 Vib (Bot) 2 0.164963D+01 0.217385 0.500548 Vib (Bot) 3 0.146150D+01 0.164798 0.379461 Vib (Bot) 4 0.120593D+01 0.081323 0.187254 Vib (Bot) 5 0.903329D+00 -0.044154 -0.101669 Vib (Bot) 6 0.837547D+00 -0.076991 -0.177278 Vib (Bot) 7 0.754604D+00 -0.122281 -0.281562 Vib (Bot) 8 0.510251D+00 -0.292216 -0.672852 Vib (Bot) 9 0.459355D+00 -0.337852 -0.777932 Vib (Bot) 10 0.385019D+00 -0.414518 -0.954462 Vib (Bot) 11 0.328085D+00 -0.484014 -1.114482 Vib (Bot) 12 0.281467D+00 -0.550573 -1.267741 Vib (Bot) 13 0.261349D+00 -0.582779 -1.341899 Vib (Bot) 14 0.247883D+00 -0.605754 -1.394800 Vib (V=0) 0.297973D+03 2.474177 5.697002 Vib (V=0) 1 0.394495D+01 0.596041 1.372435 Vib (V=0) 2 0.222374D+01 0.347083 0.799188 Vib (V=0) 3 0.204466D+01 0.310621 0.715231 Vib (V=0) 4 0.180548D+01 0.256593 0.590826 Vib (V=0) 5 0.153247D+01 0.185393 0.426884 Vib (V=0) 6 0.147544D+01 0.168922 0.388957 Vib (V=0) 7 0.140522D+01 0.147745 0.340196 Vib (V=0) 8 0.121439D+01 0.084359 0.194244 Vib (V=0) 9 0.117897D+01 0.071505 0.164645 Vib (V=0) 10 0.113106D+01 0.053487 0.123157 Vib (V=0) 11 0.109803D+01 0.040614 0.093518 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105807D+01 0.024516 0.056450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101858D+07 6.007995 13.833920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000151 -0.000000041 0.000001433 2 6 0.000000033 0.000000033 0.000001014 3 6 0.000003894 0.000000760 -0.000002585 4 6 -0.000001479 -0.000000600 -0.000001687 5 6 -0.000001987 0.000000869 -0.000002125 6 6 0.000007433 -0.000000085 -0.000004878 7 1 -0.000000173 0.000000079 -0.000000135 8 1 -0.000000129 -0.000000120 -0.000000011 9 1 -0.000000694 0.000000468 0.000000475 10 1 -0.000000437 0.000000103 0.000000475 11 1 -0.000000325 -0.000000006 0.000000573 12 1 -0.000001303 -0.000000970 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0.00000006,-0.00000212,-0.00000089,0.00000021,0.00000337,-0.00000332,- 0.00000251,0.00000601,0.00000335,-0.00000505,-0.00000295,0.00000126,-0 .00000055,0.00000014,-0.00000031,0.00000030,0.00000018,0.00000047,0.00 000083,0.00000023,-0.00000042,0.00000017,0.00000023,0.00000035,0.00000 006,-0.00000023,0.00000012,0.|||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 04 18:00:59 2012. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ----------------------- Maleicadduct_opt_exonew ----------------------- Redundant internal coordinates taken from checkpoint file: Z:\Labs\3rdyearlab\DielsAlder\MALEICADDUCT_OPT_EXOnew.chk Charge = 0 Multiplicity = 1 C,0,-0.9646320692,-0.7617141596,1.4392997728 C,0,-0.9675862867,0.7603491819,1.4380282339 C,0,-1.373164875,1.3529197036,0.1327617908 C,0,-2.3077617408,0.6933355194,-0.6646137134 C,0,-2.3050603183,-0.7034058735,-0.6634436855 C,0,-1.3679321586,-1.3580335136,0.1350380487 H,0,0.0468293295,-1.144384249,1.7457692503 H,0,0.0423739288,1.1474539916,1.7438770665 H,0,-1.2163452924,2.4389408744,0.0284019889 H,0,-2.9170613119,1.2478423998,-1.3927065629 H,0,-2.9122057185,-1.2614835999,-1.3906078851 H,0,-1.2068769586,-2.4436042603,0.0324708657 H,0,-1.6954667952,1.1291365003,2.214183259 H,0,-1.6910601835,-1.1320277416,2.216089279 C,0,1.4228347322,1.142379134,-0.2391030489 C,0,0.2910225453,0.704726055,-1.1004822346 C,0,0.2937688913,-0.70539737,-1.0993290388 C,0,1.4272608987,-1.1372353959,-0.2372342276 H,0,-0.0680881425,1.3452730973,-1.9094431623 H,0,-0.0628792784,-1.3486699357,-1.9072125572 O,0,1.8900409268,-2.2149372673,0.1004396594 O,0,1.8814254113,2.2224253156,0.0967906278 O,0,2.0770690004,0.0042598561,0.2744755969 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4897 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1262 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.834 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4897 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.8339 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.8285 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.1704 calculate D2E/DX2 analytically ! ! R14 R(3,19) 2.4236 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3967 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6351 calculate D2E/DX2 analytically ! ! R18 R(4,19) 2.644 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(5,17) 2.6351 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.644 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1022 calculate D2E/DX2 analytically ! ! R24 R(6,17) 2.1704 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.8285 calculate D2E/DX2 analytically ! ! R26 R(6,20) 2.4236 calculate D2E/DX2 analytically ! ! R27 R(7,18) 2.4162 calculate D2E/DX2 analytically ! ! R28 R(7,21) 2.6927 calculate D2E/DX2 analytically ! ! R29 R(7,23) 2.7579 calculate D2E/DX2 analytically ! ! R30 R(8,15) 2.4162 calculate D2E/DX2 analytically ! ! R31 R(8,22) 2.6927 calculate D2E/DX2 analytically ! ! R32 R(8,23) 2.7579 calculate D2E/DX2 analytically ! ! R33 R(9,16) 2.5601 calculate D2E/DX2 analytically ! ! R34 R(12,17) 2.5601 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4881 calculate D2E/DX2 analytically ! ! R36 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R37 R(15,23) 1.4096 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R39 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! R40 R(17,18) 1.4881 calculate D2E/DX2 analytically ! ! R41 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R42 R(18,21) 1.2205 calculate D2E/DX2 analytically ! ! R43 R(18,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5172 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0245 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.1567 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.2453 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.3157 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.2863 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5172 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0245 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.1566 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2453 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.3157 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.2864 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.6929 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.8576 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.4831 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.1155 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7677 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.3954 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.1156 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.3953 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7677 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.6935 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.858 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.4835 calculate D2E/DX2 analytically ! ! A25 A(16,15,22) 134.8559 calculate D2E/DX2 analytically ! ! A26 A(16,15,23) 109.052 calculate D2E/DX2 analytically ! ! A27 A(22,15,23) 116.0919 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 106.9862 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 120.4078 calculate D2E/DX2 analytically ! ! A30 A(17,16,19) 125.9817 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 106.9866 calculate D2E/DX2 analytically ! ! A32 A(16,17,20) 125.9824 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 120.4084 calculate D2E/DX2 analytically ! ! A34 A(17,18,21) 134.8561 calculate D2E/DX2 analytically ! ! A35 A(17,18,23) 109.0521 calculate D2E/DX2 analytically ! ! A36 A(21,18,23) 116.0917 calculate D2E/DX2 analytically ! ! A37 A(15,23,18) 107.9145 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -124.0756 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 119.6552 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 124.0731 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0013 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -116.2704 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -119.6579 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 116.2678 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) -0.0013 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -32.8828 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.3999 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -156.8372 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 45.4455 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) 87.8169 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) -69.9003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 32.885 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -169.4016 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 156.8394 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -45.4472 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -87.8147 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) 69.8987 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -34.3646 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 155.3295 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 168.9642 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -1.3416 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0005 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -170.3431 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 170.3439 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 34.3633 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -168.9615 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -155.3306 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 1.3446 calculate D2E/DX2 analytically ! ! D34 D(22,15,16,17) 179.2768 calculate D2E/DX2 analytically ! ! D35 D(22,15,16,19) 26.2041 calculate D2E/DX2 analytically ! ! D36 D(23,15,16,17) -0.5677 calculate D2E/DX2 analytically ! ! D37 D(23,15,16,19) -153.6405 calculate D2E/DX2 analytically ! ! D38 D(16,15,23,18) 0.9223 calculate D2E/DX2 analytically ! ! D39 D(22,15,23,18) -178.955 calculate D2E/DX2 analytically ! ! D40 D(15,16,17,18) 0.0005 calculate D2E/DX2 analytically ! ! D41 D(15,16,17,20) -151.1441 calculate D2E/DX2 analytically ! ! D42 D(19,16,17,18) 151.1416 calculate D2E/DX2 analytically ! ! D43 D(19,16,17,20) -0.003 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,21) -179.2778 calculate D2E/DX2 analytically ! ! D45 D(16,17,18,23) 0.5669 calculate D2E/DX2 analytically ! ! D46 D(20,17,18,21) -26.2018 calculate D2E/DX2 analytically ! ! D47 D(20,17,18,23) 153.6429 calculate D2E/DX2 analytically ! ! D48 D(17,18,23,15) -0.922 calculate D2E/DX2 analytically ! ! D49 D(21,18,23,15) 178.9554 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964632 -0.761714 1.439300 2 6 0 -0.967586 0.760349 1.438028 3 6 0 -1.373165 1.352920 0.132762 4 6 0 -2.307762 0.693336 -0.664614 5 6 0 -2.305060 -0.703406 -0.663444 6 6 0 -1.367932 -1.358034 0.135038 7 1 0 0.046829 -1.144384 1.745769 8 1 0 0.042374 1.147454 1.743877 9 1 0 -1.216345 2.438941 0.028402 10 1 0 -2.917061 1.247842 -1.392707 11 1 0 -2.912206 -1.261484 -1.390608 12 1 0 -1.206877 -2.443604 0.032471 13 1 0 -1.695467 1.129137 2.214183 14 1 0 -1.691060 -1.132028 2.216089 15 6 0 1.422835 1.142379 -0.239103 16 6 0 0.291023 0.704726 -1.100482 17 6 0 0.293769 -0.705397 -1.099329 18 6 0 1.427261 -1.137235 -0.237234 19 1 0 -0.068088 1.345273 -1.909443 20 1 0 -0.062879 -1.348670 -1.907213 21 8 0 1.890041 -2.214937 0.100440 22 8 0 1.881425 2.222425 0.096791 23 8 0 2.077069 0.004260 0.274476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522067 0.000000 3 C 2.519051 1.489750 0.000000 4 C 2.889225 2.494326 1.394392 0.000000 5 C 2.494329 2.889221 2.393919 1.396744 0.000000 6 C 1.489747 2.519049 2.710959 2.393917 1.394389 7 H 1.124017 2.179852 3.294648 3.838132 3.395608 8 H 2.179851 1.124017 2.154451 3.395613 3.838141 9 H 3.506877 2.206037 1.102237 2.172234 3.396806 10 H 3.983787 3.471478 2.172950 1.099474 2.171115 11 H 3.471482 3.983784 3.394762 2.171114 1.099474 12 H 2.206038 3.506875 3.801487 3.396802 2.172233 13 H 2.170226 1.126158 2.118082 2.975281 3.465624 14 H 1.126158 2.170227 3.258263 3.465649 2.975302 15 C 3.484624 2.944967 2.828467 3.781541 4.181410 16 C 3.190236 2.833942 2.170384 2.635107 2.985546 17 C 2.833969 3.190237 2.921196 2.985531 2.635131 18 C 2.944985 3.484627 3.765655 4.181392 3.781545 19 H 4.056756 3.515224 2.423610 2.644005 3.279275 20 H 3.515227 4.056734 3.630004 3.279228 2.643994 21 O 3.471824 4.336762 4.835200 5.163807 4.524060 22 O 4.336757 3.471808 3.368930 4.524062 5.163827 23 O 3.345964 3.345960 3.707166 4.536899 4.536909 6 7 8 9 10 6 C 0.000000 7 H 2.154449 0.000000 8 H 3.294661 2.291843 0.000000 9 H 3.801495 4.169554 2.489009 0.000000 10 H 3.394760 4.935324 4.313524 2.516088 0.000000 11 H 2.172947 4.313521 4.935334 4.310762 2.509332 12 H 1.102235 2.489005 4.169561 4.882556 4.310759 13 H 3.258242 2.902396 1.800448 2.592833 3.809992 14 H 2.118080 1.800448 2.902381 4.214635 4.493358 15 C 3.765690 3.326018 2.416176 2.952609 4.491839 16 C 2.921236 3.402938 2.889328 2.560086 3.266829 17 C 2.170448 2.889338 3.402951 3.665936 3.769701 18 C 2.828505 2.416184 3.326037 4.455138 5.088895 19 H 3.630064 4.424045 3.660339 2.503966 2.897095 20 H 2.423642 3.660334 4.424044 4.407163 3.892679 21 O 3.368957 2.692698 4.173779 5.595838 6.109710 22 O 4.835232 4.173761 2.692688 3.106081 5.117997 23 O 3.707198 2.757891 2.757901 4.103023 5.409929 11 12 13 14 15 11 H 0.000000 12 H 2.516090 0.000000 13 H 4.493333 4.214625 0.000000 14 H 3.810016 2.592847 2.261169 0.000000 15 C 5.088919 4.455156 3.967694 4.571350 0.000000 16 C 3.769725 3.665961 3.887579 4.278079 1.488124 17 C 3.266856 2.560131 4.278076 3.887616 2.330034 18 C 4.491846 2.952630 4.571358 3.967713 2.279620 19 H 3.892734 4.407206 4.438397 5.078491 2.248122 20 H 2.897092 2.503994 5.078461 4.438415 3.345932 21 O 5.117995 3.106092 5.339158 4.298017 3.406632 22 O 6.109736 5.595854 4.297998 5.339142 1.220504 23 O 5.409942 4.103036 4.388603 4.388600 1.409646 16 17 18 19 20 16 C 0.000000 17 C 1.410127 0.000000 18 C 2.330034 1.488118 0.000000 19 H 1.092556 2.234385 3.345923 0.000000 20 H 2.234389 1.092554 2.248121 2.693949 0.000000 21 O 3.538857 2.503246 1.220504 4.533100 2.931720 22 O 2.503249 3.538856 3.406634 2.931718 4.533108 23 O 2.360323 2.360320 1.409649 3.342083 3.342089 21 22 23 21 O 0.000000 22 O 4.437372 0.000000 23 O 2.233854 2.233855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965736 0.761020 1.438926 2 6 0 0.965722 -0.761047 1.438912 3 6 0 1.370488 -1.355486 0.134243 4 6 0 2.306580 -0.698385 -0.663429 5 6 0 2.306603 0.698360 -0.663412 6 6 0 1.370543 1.355474 0.134280 7 1 0 -0.045057 1.145915 1.744811 8 1 0 -0.045072 -1.145928 1.744812 9 1 0 1.211577 -2.441285 0.030738 10 1 0 2.914989 -1.254680 -1.390902 11 1 0 2.915028 1.254651 -1.390876 12 1 0 1.211633 2.441271 0.030774 13 1 0 1.692677 -1.130612 2.215565 14 1 0 1.692681 1.130557 2.215603 15 6 0 -1.424998 -1.139799 -0.238538 16 6 0 -0.292106 -0.705066 -1.099977 17 6 0 -0.292102 0.705061 -1.099989 18 6 0 -1.424977 1.139821 -0.238552 19 1 0 0.065967 -1.346980 -1.908314 20 1 0 0.066013 1.346969 -1.908309 21 8 0 -1.885743 2.218702 0.098109 22 8 0 -1.885783 -2.218670 0.098126 23 8 0 -2.077146 0.000018 0.273928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201019 0.8809280 0.6754780 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7394711399 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: Z:\Labs\3rdyearlab\DielsAlder\MALEICADDUCT_OPT_EXOnew.chk 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518335 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390521 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276890 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411773 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373756 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.374114 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374325 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374232 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.163D-04 DiagD=F ESCF= -1.374234 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.797D-05 DiagD=F ESCF= -1.374238 Diff=-0.315D-05 RMSDP= 0.423D-05. It= 11 PL= 0.729D-05 DiagD=F ESCF= -1.374237 Diff= 0.995D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.534D-05 DiagD=F ESCF= -1.374237 Diff=-0.161D-06 RMSDP= 0.917D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374237 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.552D-05 DiagD=F ESCF= -1.374237 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.440D-05 DiagD=F ESCF= -1.374237 Diff=-0.118D-06 RMSDP= 0.917D-05. It= 16 PL= 0.698D-06 DiagD=F ESCF= -1.374237 Diff=-0.737D-06 RMSDP= 0.133D-06. It= 17 PL= 0.376D-06 DiagD=F ESCF= -1.374237 Diff= 0.576D-06 RMSDP= 0.989D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 62 J= 52 Difference= 1.6242893555D-04 Max difference between analytic and numerical forces: I= 62 Difference= 1.1597940900D-04 Energy= -0.050503264798 NIter= 18. Dipole moment= 2.074289 -0.000028 -0.700202 ********************************************************************** 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 -- -1.55590 -1.45665 -1.44462 -1.36899 -1.23232 Alpha occ. eigenvalues -- -1.19007 -1.18101 -0.97167 -0.89236 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81025 -0.67969 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64683 -0.63205 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36671 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03386 0.05261 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09317 0.10608 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19088 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151552 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080683 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148943 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148952 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080673 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892472 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861887 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859928 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861886 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897093 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677337 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205206 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205232 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677334 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829382 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829379 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263214 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263213 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264589 Mulliken atomic charges: 1 1 C -0.151552 2 C -0.151551 3 C -0.080683 4 C -0.148943 5 C -0.148952 6 C -0.080673 7 H 0.107528 8 H 0.107527 9 H 0.138113 10 H 0.140072 11 H 0.140073 12 H 0.138114 13 H 0.102906 14 H 0.102907 15 C 0.322663 16 C -0.205206 17 C -0.205232 18 C 0.322666 19 H 0.170618 20 H 0.170621 21 O -0.263214 22 O -0.263213 23 O -0.264589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058883 2 C 0.058882 3 C 0.057430 4 C -0.008871 5 C -0.008879 6 C 0.057441 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.322663 16 C -0.034588 17 C -0.034612 18 C 0.322666 19 H 0.000000 20 H 0.000000 21 O -0.263214 22 O -0.263213 23 O -0.264589 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.063236 2 C -0.063243 3 C -0.119139 4 C -0.157120 5 C -0.157128 6 C -0.119079 7 H 0.057166 8 H 0.057171 9 H 0.098357 10 H 0.140664 11 H 0.140665 12 H 0.098358 13 H 0.058177 14 H 0.058170 15 C 1.155026 16 C -0.136180 17 C -0.136304 18 C 1.155050 19 H 0.094484 20 H 0.094510 21 O -0.718054 22 O -0.718063 23 O -0.819773 Sum of APT charges= 0.00048 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052100 2 C 0.052105 3 C -0.020782 4 C -0.016456 5 C -0.016463 6 C -0.020721 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.155026 16 C -0.041696 17 C -0.041794 18 C 1.155050 19 H 0.000000 20 H 0.000000 21 O -0.718054 22 O -0.718063 23 O -0.819773 Sum of APT charges= 0.00048 Full mass-weighted force constant matrix: Low frequencies --- -811.5510 -5.1222 -4.6157 -2.3170 -0.0026 0.0785 Low frequencies --- 0.1606 60.5824 123.7716 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3298477 16.5769888 8.9895534 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 -- -811.5510 60.5824 123.7715 Red. masses -- 7.0398 4.4864 7.1662 Frc consts -- 2.7318 0.0097 0.0647 IR Inten -- 96.5688 0.5537 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 2 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 6 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 7 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 10 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 11 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1602 167.2601 219.0585 Red. masses -- 8.3644 14.4014 4.4251 Frc consts -- 0.0954 0.2374 0.1251 IR Inten -- 4.1490 0.3644 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 2 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 8 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 9 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 10 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 11 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.19 0.11 14 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 19 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 20 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.6762 257.6869 359.3676 Red. masses -- 3.8321 1.9123 2.9998 Frc consts -- 0.1243 0.0748 0.2283 IR Inten -- 3.3564 0.1319 2.7852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 2 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 3 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 5 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 6 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 7 1 -0.15 0.01 -0.26 0.27 0.11 0.28 0.20 0.00 0.24 8 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.28 0.20 0.00 0.24 9 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 10 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 11 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 12 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 13 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 14 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 15 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.05 16 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 18 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.05 19 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 20 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 21 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6511 446.6189 500.6552 Red. masses -- 11.0566 7.0392 2.1228 Frc consts -- 0.9941 0.8273 0.3135 IR Inten -- 19.6191 0.0305 0.0497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 3 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 4 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 5 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 6 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 7 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 8 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 9 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 10 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 11 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 12 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 0.10 0.03 0.08 13 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 14 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 15 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 16 6 -0.16 0.02 0.11 0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 -0.16 -0.02 0.11 -0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 19 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 20 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 21 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 22 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9175 581.9319 601.4698 Red. masses -- 6.2302 5.5746 5.5628 Frc consts -- 1.1303 1.1123 1.1857 IR Inten -- 17.5153 0.4722 1.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 2 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 3 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 4 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 5 6 0.05 0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 6 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 7 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 8 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 9 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 10 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 11 1 0.15 0.00 0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 12 1 0.01 0.01 0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 13 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 14 1 0.05 -0.05 -0.07 0.01 0.14 0.19 -0.22 0.13 0.24 15 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 16 6 0.19 0.14 -0.01 0.06 0.01 0.02 -0.04 -0.01 -0.04 17 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.04 18 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 19 1 0.35 0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 20 1 -0.35 0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 21 8 0.18 0.10 -0.10 0.02 0.02 0.00 0.02 0.01 0.02 22 8 -0.18 0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.1311 698.0612 734.4091 Red. masses -- 6.7834 12.1727 6.0604 Frc consts -- 1.8163 3.4948 1.9259 IR Inten -- 9.2757 0.8578 4.8216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 2 6 -0.06 0.01 0.04 0.00 0.00 0.01 -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 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 5 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 7 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 10 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 11 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 12 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 13 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 14 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 15 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 16 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 17 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 18 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 19 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 20 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 21 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 22 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 -0.09 -0.11 -0.02 23 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.4928 802.1154 819.5031 Red. masses -- 5.8277 1.1461 1.2141 Frc consts -- 2.0437 0.4345 0.4804 IR Inten -- 7.6088 72.1722 0.3617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 2 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 5 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 6 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 7 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 9 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 10 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 11 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 12 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 13 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 14 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 15 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5727 891.6113 970.8634 Red. masses -- 1.5101 1.1529 1.4824 Frc consts -- 0.6852 0.5400 0.8233 IR Inten -- 1.2926 13.5627 1.0293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 2 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 5 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 6 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 7 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 8 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 9 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 10 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 11 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 12 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 13 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 14 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 15 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 19 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 20 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 21 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.6131 984.5064 996.7542 Red. masses -- 1.3214 1.4597 2.0598 Frc consts -- 0.7426 0.8336 1.2057 IR Inten -- 0.0544 2.7412 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 2 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 3 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 4 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 5 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 6 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 7 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 8 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.29 10 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 11 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 12 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.29 13 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 14 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 15 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 19 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 20 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 21 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0819 1063.9579 1069.2207 Red. masses -- 1.6378 2.0728 2.1142 Frc consts -- 1.0823 1.3825 1.4240 IR Inten -- 0.0757 1.9072 18.7201 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 -0.03 0.14 0.12 -0.03 0.00 0.02 2 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 0.03 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 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 0.02 5 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 -0.02 6 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 0.01 0.02 0.00 7 1 0.01 0.11 -0.45 -0.01 0.18 0.08 -0.01 -0.06 0.13 8 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 0.01 -0.06 -0.13 9 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 0.06 0.00 0.06 10 1 0.13 0.15 -0.07 0.06 0.16 -0.09 -0.08 -0.08 0.02 11 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 0.08 -0.08 -0.02 12 1 0.17 0.03 0.17 0.30 0.08 -0.41 -0.06 0.00 -0.06 13 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 -0.03 -0.03 0.02 14 1 -0.21 0.04 0.24 -0.04 0.18 0.08 0.03 -0.03 -0.02 15 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 0.03 -0.05 16 6 0.00 0.00 0.04 0.01 -0.01 -0.03 -0.08 0.03 0.08 17 6 0.00 0.00 -0.04 0.01 0.01 -0.03 0.08 0.03 -0.08 18 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 0.03 0.05 19 1 -0.22 -0.03 -0.04 0.12 -0.18 0.15 -0.46 -0.38 0.23 20 1 0.22 -0.03 0.04 0.12 0.18 0.15 0.46 -0.38 -0.23 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 23 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.8215 1099.6632 1101.8103 Red. masses -- 1.1603 5.4117 1.6986 Frc consts -- 0.8209 3.8557 1.2150 IR Inten -- 3.3603 2.7404 9.3307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 2 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 6 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 7 1 -0.02 -0.03 0.03 0.01 0.01 -0.01 -0.07 -0.26 0.12 8 1 -0.02 0.03 0.03 0.01 -0.01 -0.01 0.07 -0.26 -0.12 9 1 0.13 -0.01 -0.04 -0.16 0.00 0.09 -0.15 0.11 0.02 10 1 -0.01 0.00 -0.01 0.02 -0.03 0.02 -0.15 -0.36 0.20 11 1 -0.01 0.00 -0.01 0.02 0.03 0.02 0.15 -0.36 -0.20 12 1 0.13 0.01 -0.04 -0.16 0.00 0.09 0.15 0.11 -0.02 13 1 0.01 -0.11 -0.04 0.00 0.11 0.04 0.12 -0.17 -0.27 14 1 0.01 0.11 -0.04 0.00 -0.11 0.04 -0.12 -0.17 0.27 15 6 0.03 0.00 0.00 -0.02 -0.07 0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 0.03 0.24 -0.01 -0.20 0.04 -0.02 0.01 17 6 -0.05 -0.03 0.03 0.24 0.01 -0.20 -0.04 -0.02 -0.01 18 6 0.03 0.00 0.00 -0.02 0.07 0.04 0.00 -0.01 0.00 19 1 0.32 0.55 -0.22 0.35 0.20 -0.33 -0.11 0.09 -0.14 20 1 0.32 -0.55 -0.22 0.35 -0.20 -0.33 0.11 0.09 0.14 21 8 0.01 -0.03 -0.01 -0.07 0.13 0.05 0.00 -0.01 0.00 22 8 0.01 0.03 -0.01 -0.07 -0.13 0.05 0.00 -0.01 0.00 23 8 -0.02 0.00 0.01 -0.24 0.00 0.18 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.5466 1167.4350 1182.3194 Red. masses -- 1.1597 1.1564 1.2222 Frc consts -- 0.9203 0.9286 1.0066 IR Inten -- 1.3511 3.1921 0.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 2 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 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 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 5 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 6 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 7 1 0.09 0.35 -0.29 -0.07 -0.41 0.08 0.02 0.08 0.01 8 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 0.02 -0.08 0.01 9 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 10 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 11 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 13 1 -0.09 0.39 0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 14 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 20 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.8381 1203.0298 1208.4936 Red. masses -- 1.4493 1.5065 2.0847 Frc consts -- 1.2273 1.2846 1.7939 IR Inten -- 87.7796 0.8690 167.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 2 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 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 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 -0.01 -0.01 5 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 -0.01 0.01 6 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 -0.02 0.01 0.01 7 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 0.04 0.19 -0.07 8 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 -0.04 0.19 0.07 9 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 0.25 0.01 -0.41 10 1 0.11 0.27 -0.09 0.21 0.55 -0.10 -0.10 -0.25 0.09 11 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 0.10 -0.25 -0.09 12 1 0.31 -0.01 -0.47 0.11 -0.10 -0.22 -0.25 0.01 0.41 13 1 0.00 -0.04 -0.04 0.07 -0.10 -0.15 0.01 -0.02 -0.01 14 1 0.00 -0.04 0.04 0.07 0.10 -0.15 -0.01 -0.02 0.01 15 6 -0.05 0.06 0.05 0.00 0.00 0.00 -0.08 0.10 0.07 16 6 0.01 -0.02 -0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 17 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 18 6 0.05 0.06 -0.05 0.00 0.00 0.00 0.08 0.10 -0.07 19 1 0.11 0.12 -0.07 -0.07 -0.01 -0.03 0.21 0.21 -0.12 20 1 -0.11 0.12 0.07 -0.07 0.01 -0.03 -0.21 0.21 0.12 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 23 8 0.00 -0.11 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7415 1303.9912 1335.8413 Red. masses -- 1.1068 2.6416 1.3209 Frc consts -- 1.0071 2.6465 1.3888 IR Inten -- 3.2010 0.0640 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 2 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 3 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 6 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 6 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 7 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 8 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 9 1 -0.12 0.01 0.23 0.03 0.00 0.00 0.20 0.02 -0.31 10 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 11 1 -0.03 0.04 0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 12 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 14 1 0.07 0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.6384 1401.3856 1409.5638 Red. masses -- 8.1316 1.1165 3.5027 Frc consts -- 9.2785 1.2918 4.1004 IR Inten -- 220.3367 5.3789 1.5409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 2 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 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 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 6 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 7 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 8 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 9 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 10 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 11 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 12 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 13 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 14 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.08 -0.18 0.19 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 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 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 20 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.0441 1442.3926 1470.8787 Red. masses -- 1.1219 2.2894 6.0570 Frc consts -- 1.3236 2.8063 7.7208 IR Inten -- 3.2137 2.8860 95.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 2 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 3 6 0.00 0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 4 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 5 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 6 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 7 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 8 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 9 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 10 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 11 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 12 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 13 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 14 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 20 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.2180 1665.8006 1691.7121 Red. masses -- 4.5811 9.5882 8.3932 Frc consts -- 6.4363 15.6760 14.1524 IR Inten -- 1.8902 14.3305 17.1207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 -0.01 0.08 2 6 -0.03 0.03 0.08 0.00 0.02 -0.03 0.03 -0.01 -0.08 3 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 -0.26 -0.13 0.31 4 6 -0.09 0.23 0.08 0.14 0.44 -0.12 0.25 0.19 -0.23 5 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 -0.25 0.19 0.23 6 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 0.26 -0.13 -0.31 7 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 0.01 -0.05 0.15 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 -0.01 -0.05 -0.15 9 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 0.04 -0.15 -0.13 10 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 -0.02 -0.31 -0.03 11 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 0.02 -0.31 0.03 12 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 -0.04 -0.15 0.13 13 1 0.00 0.08 0.05 0.04 -0.08 -0.08 0.03 -0.01 -0.04 14 1 0.00 -0.08 0.05 0.04 0.08 -0.08 -0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 -0.01 0.00 -0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 -0.01 0.00 0.00 20 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6550 2176.0206 2980.4834 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1408 35.9071 5.6889 IR Inten -- 632.2132 202.3424 0.0433 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 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 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 8 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 15 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 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 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 0.07 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 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.1668 3071.7568 3073.0025 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8128 5.8255 5.8513 IR Inten -- 17.1164 11.7335 4.7203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 2 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.16 -0.13 0.50 -0.18 -0.14 0.49 -0.18 -0.13 8 1 0.38 0.16 -0.14 0.50 0.18 -0.14 -0.49 -0.18 0.13 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 14 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.3713 3166.5292 3186.3817 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3690 6.3685 6.4447 IR Inten -- 57.4089 4.7706 32.8113 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 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 7 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.10 0.69 0.07 0.10 0.68 0.07 0.02 0.11 0.01 10 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 11 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 12 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 -0.02 0.11 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.5872 3224.3570 3230.4515 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5402 6.6191 6.6841 IR Inten -- 59.1718 46.3314 82.8593 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 -0.24 0.42 0.52 0.23 -0.41 -0.52 20 1 0.01 0.02 -0.02 0.24 0.41 -0.52 0.23 0.41 -0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1479.172482048.681912671.79860 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) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22010 0.88093 0.67548 1 imaginary frequencies ignored. Zero-point vibrational energy 486483.1 (Joules/Mol) 116.27226 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.16 178.08 200.22 240.65 315.18 (Kelvin) 337.65 370.75 517.05 562.06 642.58 720.33 798.40 837.27 865.38 969.92 1004.35 1056.65 1110.00 1154.06 1179.08 1262.63 1282.83 1396.85 1405.13 1416.48 1434.11 1523.78 1530.80 1538.37 1576.64 1582.17 1585.26 1669.77 1679.68 1701.09 1724.86 1730.89 1738.75 1788.03 1876.15 1921.98 2002.25 2016.28 2028.05 2035.93 2075.28 2116.26 2221.78 2396.71 2433.99 3019.49 3130.80 4288.25 4320.88 4419.57 4421.36 4554.26 4555.92 4584.49 4599.17 4639.12 4647.89 Zero-point correction= 0.185292 (Hartree/Particle) Thermal correction to Energy= 0.195294 Thermal correction to Enthalpy= 0.196239 Thermal correction to Gibbs Free Energy= 0.149523 Sum of electronic and zero-point Energies= 0.134788 Sum of electronic and thermal Energies= 0.144791 Sum of electronic and thermal Enthalpies= 0.145735 Sum of electronic and thermal Free Energies= 0.099020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.245 98.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.772 33.284 26.412 Vibration 1 0.597 1.973 4.438 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.466 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.249 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 0.167655D-68 -68.775583 -158.361632 Total V=0 0.283451D+17 16.452479 37.883232 Vib (Bot) 0.176241D-82 -82.753893 -190.547881 Vib (Bot) 1 0.340840D+01 0.532550 1.226242 Vib (Bot) 2 0.164962D+01 0.217385 0.500547 Vib (Bot) 3 0.146149D+01 0.164797 0.379459 Vib (Bot) 4 0.120594D+01 0.081324 0.187255 Vib (Bot) 5 0.903328D+00 -0.044155 -0.101669 Vib (Bot) 6 0.837546D+00 -0.076992 -0.177280 Vib (Bot) 7 0.754605D+00 -0.122280 -0.281561 Vib (Bot) 8 0.510251D+00 -0.292216 -0.672852 Vib (Bot) 9 0.459355D+00 -0.337852 -0.777932 Vib (Bot) 10 0.385019D+00 -0.414517 -0.954462 Vib (Bot) 11 0.328085D+00 -0.484013 -1.114482 Vib (Bot) 12 0.281467D+00 -0.550573 -1.267741 Vib (Bot) 13 0.261349D+00 -0.582779 -1.341899 Vib (Bot) 14 0.247883D+00 -0.605754 -1.394800 Vib (V=0) 0.297967D+03 2.474168 5.696982 Vib (V=0) 1 0.394488D+01 0.596033 1.372417 Vib (V=0) 2 0.222373D+01 0.347083 0.799187 Vib (V=0) 3 0.204466D+01 0.310620 0.715230 Vib (V=0) 4 0.180548D+01 0.256593 0.590827 Vib (V=0) 5 0.153247D+01 0.185393 0.426883 Vib (V=0) 6 0.147544D+01 0.168921 0.388956 Vib (V=0) 7 0.140522D+01 0.147745 0.340196 Vib (V=0) 8 0.121439D+01 0.084359 0.194244 Vib (V=0) 9 0.117897D+01 0.071505 0.164645 Vib (V=0) 10 0.113106D+01 0.053487 0.123157 Vib (V=0) 11 0.109803D+01 0.040614 0.093518 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105807D+01 0.024516 0.056450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101858D+07 6.007995 13.833920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000112 -0.000000042 0.000001428 2 6 0.000000088 0.000000021 0.000001005 3 6 0.000003673 0.000000761 -0.000002564 4 6 -0.000001391 -0.000000414 -0.000001625 5 6 -0.000001896 0.000000682 -0.000002080 6 6 0.000007225 -0.000000077 -0.000004853 7 1 -0.000000179 0.000000082 -0.000000133 8 1 -0.000000135 -0.000000121 -0.000000002 9 1 -0.000000696 0.000000468 0.000000477 10 1 -0.000000438 0.000000105 0.000000479 11 1 -0.000000319 -0.000000004 0.000000579 12 1 -0.000001306 -0.000000973 0.000000952 13 1 0.000000024 0.000000058 -0.000000003 14 1 0.000000150 0.000000058 -0.000000072 15 6 0.000002114 0.000000890 -0.000000242 16 6 -0.000003229 0.000003148 0.000002384 17 6 -0.000005880 -0.000003186 0.000004943 18 6 0.000002933 -0.000001266 0.000000512 19 1 -0.000000163 0.000000319 -0.000000278 20 1 -0.000000205 -0.000000482 -0.000000803 21 8 -0.000000220 0.000000427 -0.000000111 22 8 -0.000000220 -0.000000356 -0.000000027 23 8 0.000000182 -0.000000097 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007225 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003044 RMS 0.000000742 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 --- -0.04112 0.00136 0.00309 0.00329 0.00550 Eigenvalues --- 0.00595 0.00953 0.00982 0.01223 0.01232 Eigenvalues --- 0.01293 0.01612 0.01718 0.01922 0.02400 Eigenvalues --- 0.02473 0.03207 0.03414 0.03537 0.03590 Eigenvalues --- 0.03816 0.04139 0.05004 0.07149 0.07503 Eigenvalues --- 0.07830 0.08402 0.08667 0.09154 0.09953 Eigenvalues --- 0.10324 0.11090 0.11228 0.12511 0.13597 Eigenvalues --- 0.16413 0.17278 0.17305 0.22438 0.27150 Eigenvalues --- 0.27842 0.30044 0.30486 0.30760 0.30941 Eigenvalues --- 0.31705 0.33167 0.33254 0.34147 0.34969 Eigenvalues --- 0.36336 0.36587 0.37510 0.37581 0.38046 Eigenvalues --- 0.39510 0.42257 0.48987 0.53867 0.60406 Eigenvalues --- 0.68119 1.11120 1.112391000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00356 -0.01802 -0.00370 0.00268 0.19763 R6 R7 R8 R9 R10 1 -0.01802 -0.00369 0.00267 0.19766 -0.10590 R11 R12 R13 R14 R15 1 -0.01244 0.18305 0.36248 0.12019 0.10190 R16 R17 R18 R19 R20 1 0.00084 0.12169 -0.04750 -0.10590 0.00083 R21 R22 R23 R24 R25 1 0.12166 -0.04751 -0.01244 0.36245 0.18305 R26 R27 R28 R29 R30 1 0.12018 0.00511 -0.05919 0.00188 0.00513 R31 R32 R33 R34 R35 1 -0.05920 0.00185 0.21160 0.21160 0.00000 R36 R37 R38 R39 R40 1 -0.00239 0.00610 -0.11685 -0.00887 -0.00001 R41 R42 R43 A1 A2 1 -0.00887 -0.00239 0.00609 0.01505 -0.00371 A3 A4 A5 A6 A7 1 -0.00837 0.01658 -0.01681 -0.00467 0.01505 A8 A9 A10 A11 A12 1 -0.00373 -0.00836 0.01661 -0.01684 -0.00465 A13 A14 A15 A16 A17 1 0.03499 0.00922 0.02217 0.01394 0.02091 A18 A19 A20 A21 A22 1 -0.03765 0.01394 -0.03766 0.02092 0.03499 A23 A24 A25 A26 A27 1 0.00922 0.02215 0.00773 -0.01539 0.00762 A28 A29 A30 A31 A32 1 0.02072 0.01316 0.05497 0.02071 0.05496 A33 A34 A35 A36 A37 1 0.01313 0.00771 -0.01538 0.00764 -0.00975 D1 D2 D3 D4 D5 1 0.00001 -0.03001 -0.01744 0.02999 -0.00002 D6 D7 D8 D9 D10 1 0.01254 0.01742 -0.01259 -0.00003 0.11329 D11 D12 D13 D14 D15 1 -0.06931 0.09425 -0.08835 0.10051 -0.08209 D16 D17 D18 D19 D20 1 -0.11329 0.06931 -0.09426 0.08834 -0.10051 D21 D22 D23 D24 D25 1 0.08210 0.11920 0.14156 -0.06925 -0.04688 D26 D27 D28 D29 D30 1 0.00001 0.01639 -0.01639 -0.00001 -0.11921 D31 D32 D33 D34 D35 1 0.06923 -0.14156 0.04688 0.01151 -0.17096 D36 D37 D38 D39 D40 1 0.02969 -0.15278 -0.04845 -0.03411 -0.00002 D41 D42 D43 D44 D45 1 -0.18020 0.18023 0.00004 -0.01145 -0.02966 D46 D47 D48 D49 1 0.17097 0.15276 0.04844 0.03408 Angle between quadratic step and forces= 85.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002222 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 2.87629 0.00000 0.00000 0.00000 0.00000 2.87629 R2 2.81521 0.00000 0.00000 0.00000 0.00000 2.81522 R3 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R4 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R5 5.35543 0.00000 0.00000 -0.00004 -0.00004 5.35539 R6 2.81522 0.00000 0.00000 0.00000 0.00000 2.81522 R7 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R8 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R9 5.35537 0.00000 0.00000 0.00001 0.00001 5.35539 R10 2.63502 0.00000 0.00000 -0.00001 -0.00001 2.63501 R11 2.08293 0.00000 0.00000 0.00000 0.00000 2.08292 R12 5.34503 0.00000 0.00000 0.00013 0.00013 5.34515 R13 4.10143 0.00000 0.00000 0.00010 0.00010 4.10153 R14 4.57996 0.00000 0.00000 0.00000 0.00000 4.57996 R15 2.63946 0.00000 0.00000 0.00001 0.00001 2.63948 R16 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R17 4.97963 0.00000 0.00000 0.00005 0.00005 4.97968 R18 4.99644 0.00000 0.00000 -0.00005 -0.00005 4.99639 R19 2.63501 0.00000 0.00000 -0.00001 -0.00001 2.63501 R20 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R21 4.97968 0.00000 0.00000 0.00000 0.00000 4.97968 R22 4.99642 0.00000 0.00000 -0.00003 -0.00003 4.99640 R23 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 R24 4.10155 0.00000 0.00000 -0.00002 -0.00002 4.10153 R25 5.34510 0.00000 0.00000 0.00005 0.00005 5.34516 R26 4.58002 0.00000 0.00000 -0.00006 -0.00006 4.57996 R27 4.56593 0.00000 0.00000 0.00000 0.00000 4.56593 R28 5.08846 0.00000 0.00000 0.00003 0.00003 5.08849 R29 5.21166 0.00000 0.00000 0.00007 0.00007 5.21173 R30 4.56591 0.00000 0.00000 0.00002 0.00002 4.56593 R31 5.08844 0.00000 0.00000 0.00005 0.00005 5.08849 R32 5.21168 0.00000 0.00000 0.00004 0.00004 5.21172 R33 4.83786 0.00000 0.00000 0.00012 0.00012 4.83798 R34 4.83795 0.00000 0.00000 0.00003 0.00003 4.83798 R35 2.81215 0.00000 0.00000 0.00000 0.00000 2.81215 R36 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R37 2.66384 0.00000 0.00000 0.00000 0.00000 2.66385 R38 2.66475 0.00000 0.00000 -0.00001 -0.00001 2.66474 R39 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R40 2.81214 0.00000 0.00000 0.00001 0.00001 2.81215 R41 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R42 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R43 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A3 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A4 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A5 1.87301 0.00000 0.00000 0.00000 0.00000 1.87301 A6 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A7 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A8 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A9 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A10 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A11 1.87301 0.00000 0.00000 0.00000 0.00000 1.87301 A12 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A13 2.08903 0.00000 0.00000 0.00001 0.00001 2.08905 A14 2.02210 0.00000 0.00000 0.00000 0.00000 2.02210 A15 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A16 2.06150 0.00000 0.00000 0.00000 0.00000 2.06151 A17 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A19 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A20 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A21 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A22 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A23 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02210 A24 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A25 2.35368 0.00000 0.00000 0.00000 0.00000 2.35368 A26 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A27 2.02619 0.00000 0.00000 0.00000 0.00000 2.02619 A28 1.86726 0.00000 0.00000 0.00000 0.00000 1.86727 A29 2.10151 0.00000 0.00000 0.00000 0.00000 2.10152 A30 2.19880 0.00000 0.00000 0.00001 0.00001 2.19881 A31 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A32 2.19881 0.00000 0.00000 0.00000 0.00000 2.19881 A33 2.10152 0.00000 0.00000 -0.00001 -0.00001 2.10152 A34 2.35368 0.00000 0.00000 0.00000 0.00000 2.35368 A35 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A36 2.02618 0.00000 0.00000 0.00000 0.00000 2.02619 A37 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.16553 0.00000 0.00000 0.00002 0.00002 -2.16550 D3 2.08838 0.00000 0.00000 0.00002 0.00002 2.08840 D4 2.16548 0.00000 0.00000 0.00002 0.00002 2.16551 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 -2.02930 0.00000 0.00000 0.00002 0.00002 -2.02928 D7 -2.08842 0.00000 0.00000 0.00002 0.00002 -2.08840 D8 2.02926 0.00000 0.00000 0.00002 0.00002 2.02928 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -0.57391 0.00000 0.00000 0.00001 0.00001 -0.57391 D11 2.95659 0.00000 0.00000 0.00004 0.00004 2.95662 D12 -2.73733 0.00000 0.00000 0.00001 0.00001 -2.73732 D13 0.79317 0.00000 0.00000 0.00004 0.00004 0.79321 D14 1.53269 0.00000 0.00000 0.00001 0.00001 1.53270 D15 -1.21999 0.00000 0.00000 0.00004 0.00004 -1.21995 D16 0.57395 0.00000 0.00000 -0.00004 -0.00004 0.57391 D17 -2.95662 0.00000 0.00000 -0.00001 -0.00001 -2.95662 D18 2.73736 0.00000 0.00000 -0.00004 -0.00004 2.73732 D19 -0.79320 0.00000 0.00000 -0.00001 -0.00001 -0.79321 D20 -1.53265 0.00000 0.00000 -0.00005 -0.00005 -1.53270 D21 1.21996 0.00000 0.00000 -0.00001 -0.00001 1.21995 D22 -0.59978 0.00000 0.00000 0.00004 0.00004 -0.59974 D23 2.71101 0.00000 0.00000 0.00002 0.00002 2.71103 D24 2.94898 0.00000 0.00000 0.00000 0.00000 2.94898 D25 -0.02342 0.00000 0.00000 -0.00002 -0.00002 -0.02343 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -2.97305 0.00000 0.00000 -0.00002 -0.00002 -2.97307 D28 2.97306 0.00000 0.00000 0.00001 0.00001 2.97307 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.59975 0.00000 0.00000 -0.00001 -0.00001 0.59974 D31 -2.94893 0.00000 0.00000 -0.00005 -0.00005 -2.94898 D32 -2.71103 0.00000 0.00000 0.00000 0.00000 -2.71103 D33 0.02347 0.00000 0.00000 -0.00004 -0.00004 0.02343 D34 3.12897 0.00000 0.00000 0.00001 0.00001 3.12898 D35 0.45735 0.00000 0.00000 -0.00004 -0.00004 0.45731 D36 -0.00991 0.00000 0.00000 0.00001 0.00001 -0.00990 D37 -2.68153 0.00000 0.00000 -0.00004 -0.00004 -2.68157 D38 0.01610 0.00000 0.00000 -0.00001 -0.00001 0.01609 D39 -3.12335 0.00000 0.00000 -0.00001 -0.00001 -3.12336 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 -2.63796 0.00000 0.00000 0.00001 0.00001 -2.63796 D42 2.63792 0.00000 0.00000 0.00004 0.00004 2.63796 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D44 -3.12899 0.00000 0.00000 0.00001 0.00001 -3.12898 D45 0.00989 0.00000 0.00000 0.00000 0.00000 0.00990 D46 -0.45731 0.00000 0.00000 0.00000 0.00000 -0.45731 D47 2.68157 0.00000 0.00000 -0.00001 -0.00001 2.68157 D48 -0.01609 0.00000 0.00000 0.00000 0.00000 -0.01609 D49 3.12336 0.00000 0.00000 0.00000 0.00000 3.12336 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-9.737245D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4897 -DE/DX = 0.0 ! ! R3 R(1,7) 1.124 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1262 -DE/DX = 0.0 ! ! R5 R(1,17) 2.834 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4897 -DE/DX = 0.0 ! ! R7 R(2,8) 1.124 -DE/DX = 0.0 ! ! R8 R(2,13) 1.1262 -DE/DX = 0.0 ! ! R9 R(2,16) 2.8339 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,15) 2.8285 -DE/DX = 0.0 ! ! R13 R(3,16) 2.1704 -DE/DX = 0.0 ! ! R14 R(3,19) 2.4236 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6351 -DE/DX = 0.0 ! ! R18 R(4,19) 2.644 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R20 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R21 R(5,17) 2.6351 -DE/DX = 0.0 ! ! R22 R(5,20) 2.644 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1022 -DE/DX = 0.0 ! ! R24 R(6,17) 2.1704 -DE/DX = 0.0 ! ! R25 R(6,18) 2.8285 -DE/DX = 0.0 ! ! R26 R(6,20) 2.4236 -DE/DX = 0.0 ! ! R27 R(7,18) 2.4162 -DE/DX = 0.0 ! ! R28 R(7,21) 2.6927 -DE/DX = 0.0 ! ! R29 R(7,23) 2.7579 -DE/DX = 0.0 ! ! R30 R(8,15) 2.4162 -DE/DX = 0.0 ! ! R31 R(8,22) 2.6927 -DE/DX = 0.0 ! ! R32 R(8,23) 2.7579 -DE/DX = 0.0 ! ! R33 R(9,16) 2.5601 -DE/DX = 0.0 ! ! R34 R(12,17) 2.5601 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4881 -DE/DX = 0.0 ! ! R36 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R37 R(15,23) 1.4096 -DE/DX = 0.0 ! ! R38 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R39 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R40 R(17,18) 1.4881 -DE/DX = 0.0 ! ! R41 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R42 R(18,21) 1.2205 -DE/DX = 0.0 ! ! R43 R(18,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5172 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0245 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.1567 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.2453 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.3157 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.2863 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5172 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0245 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.1566 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2453 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.3157 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.2864 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.6929 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.8576 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.4831 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.1155 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7677 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.3954 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.1156 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.3953 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7677 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.6935 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.858 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.4835 -DE/DX = 0.0 ! ! A25 A(16,15,22) 134.8559 -DE/DX = 0.0 ! ! A26 A(16,15,23) 109.052 -DE/DX = 0.0 ! ! A27 A(22,15,23) 116.0919 -DE/DX = 0.0 ! ! A28 A(15,16,17) 106.9862 -DE/DX = 0.0 ! ! A29 A(15,16,19) 120.4078 -DE/DX = 0.0 ! ! A30 A(17,16,19) 125.9817 -DE/DX = 0.0 ! ! A31 A(16,17,18) 106.9866 -DE/DX = 0.0 ! ! A32 A(16,17,20) 125.9824 -DE/DX = 0.0 ! ! A33 A(18,17,20) 120.4084 -DE/DX = 0.0 ! ! A34 A(17,18,21) 134.8561 -DE/DX = 0.0 ! ! A35 A(17,18,23) 109.0521 -DE/DX = 0.0 ! ! A36 A(21,18,23) 116.0917 -DE/DX = 0.0 ! ! A37 A(15,23,18) 107.9145 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -124.0756 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 119.6552 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 124.0731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0013 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -116.2704 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -119.6579 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 116.2678 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -0.0013 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -32.8828 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.3999 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -156.8372 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 45.4455 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 87.8169 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -69.9003 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 32.885 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -169.4016 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 156.8394 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -45.4472 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -87.8147 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 69.8987 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -34.3646 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 155.3295 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 168.9642 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -1.3416 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0005 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -170.3431 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 170.3439 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 34.3633 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -168.9615 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -155.3306 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 1.3446 -DE/DX = 0.0 ! ! D34 D(22,15,16,17) 179.2768 -DE/DX = 0.0 ! ! D35 D(22,15,16,19) 26.2041 -DE/DX = 0.0 ! ! D36 D(23,15,16,17) -0.5677 -DE/DX = 0.0 ! ! D37 D(23,15,16,19) -153.6405 -DE/DX = 0.0 ! ! D38 D(16,15,23,18) 0.9223 -DE/DX = 0.0 ! ! D39 D(22,15,23,18) -178.955 -DE/DX = 0.0 ! ! D40 D(15,16,17,18) 0.0005 -DE/DX = 0.0 ! ! D41 D(15,16,17,20) -151.1441 -DE/DX = 0.0 ! ! D42 D(19,16,17,18) 151.1416 -DE/DX = 0.0 ! ! D43 D(19,16,17,20) -0.003 -DE/DX = 0.0 ! ! D44 D(16,17,18,21) -179.2778 -DE/DX = 0.0 ! ! D45 D(16,17,18,23) 0.5669 -DE/DX = 0.0 ! ! D46 D(20,17,18,21) -26.2018 -DE/DX = 0.0 ! ! D47 D(20,17,18,23) 153.6429 -DE/DX = 0.0 ! ! D48 D(17,18,23,15) -0.922 -DE/DX = 0.0 ! ! 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VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 04 18:03:19 2012.