Entering Link 1 = C:\G09W\l1.exe PID= 3508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Endo\MJWTS_endo_guess_optf req.chk ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50141 -1.14257 -0.21978 C 0.29243 -0.73735 -0.98943 C 0.29186 0.73728 -0.98929 C 1.50134 1.14265 -0.21978 H 0.07095 -1.28973 -1.91232 H 0.07059 1.28981 -1.91212 O 2.19213 0.00034 0.22079 O 1.99555 -2.21479 0.09178 O 1.99442 2.2156 0.09118 C -1.25486 -1.31489 0.13855 C -0.86224 -0.67749 1.38901 C -0.86385 0.67822 1.38919 C -1.256 1.31463 0.13801 H -1.13207 -2.40962 0.06349 H -0.51977 -1.28901 2.23349 H -0.52341 1.2907 2.23376 H -1.13382 2.40932 0.0622 C -2.52395 -0.76525 -0.43479 H -3.38066 -1.14904 0.18099 H -2.66738 -1.1451 -1.48001 C -2.52461 0.76369 -0.43508 H -3.3814 1.1467 0.18118 H -2.66904 1.14326 -1.48018 The following ModRedundant input section has been read: B 2 10 D B 3 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4894 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4062 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.221 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4746 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0981 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.0 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.4361 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0981 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.0 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.436 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.4058 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.2211 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4422 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.442 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4574 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.1041 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.4971 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3557 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4575 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.1041 calculate D2E/DX2 analytically ! ! R24 R(13,21) 1.4971 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.1227 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.1213 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.5289 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.1228 calculate D2E/DX2 analytically ! ! R29 R(21,23) 1.1212 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.8459 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.3695 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 115.7845 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 105.8036 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 117.4615 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 104.9503 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 93.7005 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 120.2003 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 106.7633 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 133.3302 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 84.2609 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 105.7739 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 120.2091 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 106.7997 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 133.3669 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 117.4361 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 104.9893 calculate D2E/DX2 analytically ! ! A18 A(4,3,17) 93.7511 calculate D2E/DX2 analytically ! ! A19 A(6,3,17) 84.2296 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 109.8604 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 134.3052 calculate D2E/DX2 analytically ! ! A22 A(7,4,9) 115.8343 calculate D2E/DX2 analytically ! ! A23 A(1,7,4) 108.7161 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 98.5801 calculate D2E/DX2 analytically ! ! A25 A(2,10,18) 109.4995 calculate D2E/DX2 analytically ! ! A26 A(5,10,11) 124.7329 calculate D2E/DX2 analytically ! ! A27 A(5,10,14) 83.8437 calculate D2E/DX2 analytically ! ! A28 A(5,10,18) 97.7473 calculate D2E/DX2 analytically ! ! A29 A(11,10,14) 117.5153 calculate D2E/DX2 analytically ! ! A30 A(11,10,18) 113.3516 calculate D2E/DX2 analytically ! ! A31 A(14,10,18) 115.6092 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 115.9221 calculate D2E/DX2 analytically ! ! A33 A(10,11,15) 120.0388 calculate D2E/DX2 analytically ! ! A34 A(12,11,15) 123.8821 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 115.9029 calculate D2E/DX2 analytically ! ! A36 A(11,12,16) 123.9071 calculate D2E/DX2 analytically ! ! A37 A(13,12,16) 120.0288 calculate D2E/DX2 analytically ! ! A38 A(3,13,12) 98.6028 calculate D2E/DX2 analytically ! ! A39 A(3,13,21) 109.5001 calculate D2E/DX2 analytically ! ! A40 A(6,13,12) 124.7563 calculate D2E/DX2 analytically ! ! A41 A(6,13,17) 83.818 calculate D2E/DX2 analytically ! ! A42 A(6,13,21) 97.771 calculate D2E/DX2 analytically ! ! A43 A(12,13,17) 117.5225 calculate D2E/DX2 analytically ! ! A44 A(12,13,21) 113.3239 calculate D2E/DX2 analytically ! ! A45 A(17,13,21) 115.6172 calculate D2E/DX2 analytically ! ! A46 A(10,18,19) 108.1378 calculate D2E/DX2 analytically ! ! A47 A(10,18,20) 109.9401 calculate D2E/DX2 analytically ! ! A48 A(10,18,21) 111.5652 calculate D2E/DX2 analytically ! ! A49 A(19,18,20) 107.3288 calculate D2E/DX2 analytically ! ! A50 A(19,18,21) 109.976 calculate D2E/DX2 analytically ! ! A51 A(20,18,21) 109.7868 calculate D2E/DX2 analytically ! ! A52 A(13,21,18) 111.5657 calculate D2E/DX2 analytically ! ! A53 A(13,21,22) 108.1193 calculate D2E/DX2 analytically ! ! A54 A(13,21,23) 109.9612 calculate D2E/DX2 analytically ! ! A55 A(18,21,22) 109.9595 calculate D2E/DX2 analytically ! ! A56 A(18,21,23) 109.8015 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 107.3269 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0139 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 137.4288 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) -112.6812 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -137.1207 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -179.8503 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -42.4354 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,10) 67.4545 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,14) 43.0151 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,4) -0.05 calculate D2E/DX2 analytically ! ! D10 D(8,1,7,4) 179.8423 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.025 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 135.9555 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -111.4457 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,17) -111.0956 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,4) -135.9692 calculate D2E/DX2 analytically ! ! D16 D(5,2,3,6) -0.0387 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,13) 112.5601 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,17) 112.9101 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) 111.4493 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,6) -112.6202 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,13) -0.0214 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,17) 0.3287 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,4) 111.077 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,6) -112.9925 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,13) -0.3936 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,17) -0.0436 calculate D2E/DX2 analytically ! ! D27 D(1,2,10,11) 52.5014 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,18) 171.1004 calculate D2E/DX2 analytically ! ! D29 D(3,2,10,11) -59.5121 calculate D2E/DX2 analytically ! ! D30 D(3,2,10,18) 59.087 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,7) -0.0565 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,9) 179.8306 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,7) -137.4276 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,9) 42.4595 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,7) 112.6834 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,9) -67.4294 calculate D2E/DX2 analytically ! ! D37 D(17,3,4,7) 137.1317 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,9) -42.9812 calculate D2E/DX2 analytically ! ! D39 D(2,3,13,12) 59.5358 calculate D2E/DX2 analytically ! ! D40 D(2,3,13,21) -59.0434 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,12) -52.4762 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,21) -171.0553 calculate D2E/DX2 analytically ! ! D43 D(3,4,7,1) 0.0665 calculate D2E/DX2 analytically ! ! D44 D(9,4,7,1) -179.8438 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,12) 66.6137 calculate D2E/DX2 analytically ! ! D46 D(2,10,11,15) -109.0076 calculate D2E/DX2 analytically ! ! D47 D(5,10,11,12) 69.5198 calculate D2E/DX2 analytically ! ! D48 D(5,10,11,15) -106.1015 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,12) 171.8767 calculate D2E/DX2 analytically ! ! D50 D(14,10,11,15) -3.7446 calculate D2E/DX2 analytically ! ! D51 D(18,10,11,12) -49.0339 calculate D2E/DX2 analytically ! ! D52 D(18,10,11,15) 135.3448 calculate D2E/DX2 analytically ! ! D53 D(2,10,18,19) 176.9103 calculate D2E/DX2 analytically ! ! D54 D(2,10,18,20) 60.0217 calculate D2E/DX2 analytically ! ! D55 D(2,10,18,21) -62.0242 calculate D2E/DX2 analytically ! ! D56 D(5,10,18,19) 152.6538 calculate D2E/DX2 analytically ! ! D57 D(5,10,18,20) 35.7651 calculate D2E/DX2 analytically ! ! D58 D(5,10,18,21) -86.2807 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) -74.1076 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) 169.0037 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) 46.9578 calculate D2E/DX2 analytically ! ! D62 D(14,10,18,19) 65.7958 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,20) -51.0929 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,21) -173.1388 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.094 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,16) -175.4659 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) 175.3396 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) -0.0322 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,3) -66.4748 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,6) -69.4054 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) -171.7483 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,21) 49.1756 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,3) 109.089 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,6) 106.1584 calculate D2E/DX2 analytically ! ! D75 D(16,12,13,17) 3.8154 calculate D2E/DX2 analytically ! ! D76 D(16,12,13,21) -135.2606 calculate D2E/DX2 analytically ! ! D77 D(3,13,21,18) 61.9977 calculate D2E/DX2 analytically ! ! D78 D(3,13,21,22) -176.9692 calculate D2E/DX2 analytically ! ! D79 D(3,13,21,23) -60.0818 calculate D2E/DX2 analytically ! ! D80 D(6,13,21,18) 86.2705 calculate D2E/DX2 analytically ! ! D81 D(6,13,21,22) -152.6965 calculate D2E/DX2 analytically ! ! D82 D(6,13,21,23) -35.809 calculate D2E/DX2 analytically ! ! D83 D(12,13,21,18) -46.9976 calculate D2E/DX2 analytically ! ! D84 D(12,13,21,22) 74.0355 calculate D2E/DX2 analytically ! ! D85 D(12,13,21,23) -169.0771 calculate D2E/DX2 analytically ! ! D86 D(17,13,21,18) 173.112 calculate D2E/DX2 analytically ! ! D87 D(17,13,21,22) -65.855 calculate D2E/DX2 analytically ! ! D88 D(17,13,21,23) 51.0325 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,13) 0.0014 calculate D2E/DX2 analytically ! ! D90 D(10,18,21,22) -119.9532 calculate D2E/DX2 analytically ! ! D91 D(10,18,21,23) 122.1728 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,13) 119.9899 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) 0.0353 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -117.8386 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,13) -122.1328 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) 117.9126 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) 0.0387 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501414 -1.142568 -0.219780 2 6 0 0.292426 -0.737345 -0.989434 3 6 0 0.291855 0.737279 -0.989292 4 6 0 1.501342 1.142647 -0.219785 5 1 0 0.070946 -1.289731 -1.912318 6 1 0 0.070595 1.289809 -1.912125 7 8 0 2.192129 0.000340 0.220789 8 8 0 1.995550 -2.214790 0.091779 9 8 0 1.994425 2.215598 0.091177 10 6 0 -1.254860 -1.314891 0.138550 11 6 0 -0.862239 -0.677485 1.389007 12 6 0 -0.863845 0.678222 1.389192 13 6 0 -1.256003 1.314625 0.138010 14 1 0 -1.132070 -2.409622 0.063493 15 1 0 -0.519769 -1.289008 2.233488 16 1 0 -0.523410 1.290701 2.233758 17 1 0 -1.133818 2.409320 0.062196 18 6 0 -2.523952 -0.765253 -0.434793 19 1 0 -3.380661 -1.149043 0.180985 20 1 0 -2.667382 -1.145097 -1.480008 21 6 0 -2.524606 0.763689 -0.435081 22 1 0 -3.381400 1.146697 0.181180 23 1 0 -2.669043 1.143263 -1.480176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489370 0.000000 3 C 2.364108 1.474625 0.000000 4 C 2.285215 2.363939 1.489739 0.000000 5 H 2.220941 1.098134 2.238202 3.290466 0.000000 6 H 3.290551 2.238285 1.098119 2.220970 2.579540 7 O 1.406210 2.370166 2.370319 1.405759 3.273201 8 O 1.221024 2.500499 3.575752 3.407887 2.928521 9 O 3.408377 3.575527 2.500317 1.221086 4.472258 10 C 2.784805 2.000000 2.806378 3.710060 2.442223 11 C 2.896783 2.644583 2.998299 3.389337 3.484886 12 C 3.390946 2.999776 2.645056 2.898035 3.955584 13 C 3.710681 2.807017 2.000001 2.785775 3.570338 14 H 2.936138 2.436052 3.610942 4.430995 2.570065 15 H 3.182004 3.369157 3.892414 4.002047 4.187679 16 H 4.005067 3.894552 3.370310 3.184559 4.919537 17 H 4.431689 3.611316 2.435958 2.937352 4.362699 18 C 4.048725 2.870608 3.239420 4.459742 3.031775 19 H 4.898501 3.876976 4.291287 5.407995 4.039221 20 H 4.355117 3.027770 3.541360 4.919369 2.776014 21 C 4.459709 3.239766 2.870593 4.049471 3.624315 22 H 5.407714 4.291497 3.876910 4.899179 4.715677 23 H 4.919993 3.542289 3.028648 4.356684 3.689682 6 7 8 9 10 6 H 0.000000 7 O 3.273065 0.000000 8 O 4.472504 2.227574 0.000000 9 O 2.927700 2.227836 4.430388 0.000000 10 C 3.570232 3.690301 3.373006 4.798380 0.000000 11 C 3.954478 3.339662 3.494720 4.267883 1.457422 12 C 3.485098 3.341207 4.269536 3.495437 2.385267 13 C 2.442033 3.691044 4.799115 3.373310 2.629516 14 H 4.362941 4.108887 3.133810 5.582866 1.104150 15 H 4.917817 3.614936 3.430863 4.815904 2.220314 16 H 4.188220 3.618181 4.818890 3.433014 3.422576 17 H 2.569408 4.109776 5.583566 3.134369 3.726959 18 C 3.624563 4.822586 4.775389 5.438552 1.497137 19 H 4.715960 5.690224 5.481553 6.341958 2.132683 20 H 3.689445 5.274427 5.035642 5.957796 2.154943 21 C 3.032083 4.822909 5.438817 4.775629 2.502359 22 H 4.039638 5.690336 6.341859 5.481801 3.253214 23 H 2.777350 5.275466 5.958690 5.036565 3.265380 11 12 13 14 15 11 C 0.000000 12 C 1.355708 0.000000 13 C 2.385068 1.457482 0.000000 14 H 2.197747 3.371083 3.727054 0.000000 15 H 1.097449 2.168229 3.422276 2.517849 0.000000 16 H 2.168448 1.097414 2.220231 4.332771 2.579711 17 H 3.370838 2.197841 1.104098 4.818942 4.332343 18 C 2.468854 2.857709 2.502337 2.211239 3.377987 19 H 2.832690 3.336619 3.253565 2.580509 3.523785 20 H 3.421761 3.848317 3.264997 2.517659 4.292203 21 C 2.857926 2.468482 1.497104 3.501091 3.918443 22 H 3.336564 2.831403 2.132458 4.209601 4.281770 23 H 3.848620 3.421736 2.155127 4.167516 4.932202 16 17 18 19 20 16 H 0.000000 17 H 2.517854 0.000000 18 C 3.917943 3.501055 0.000000 19 H 4.281368 4.210032 1.122688 0.000000 20 H 4.931712 4.167024 1.121306 1.807673 0.000000 21 C 3.377163 2.211262 1.528942 2.184242 2.180761 22 H 3.521636 2.580698 2.184076 2.295740 2.919192 23 H 4.291711 2.517683 2.180896 2.918994 2.288360 21 22 23 21 C 0.000000 22 H 1.122750 0.000000 23 H 1.121232 1.807641 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 1.501414 -1.142568 -0.219780 2 6 0 0.292426 -0.737345 -0.989434 3 6 0 0.291855 0.737279 -0.989292 4 6 0 1.501342 1.142647 -0.219785 5 1 0 0.070946 -1.289731 -1.912318 6 1 0 0.070595 1.289809 -1.912125 7 8 0 2.192129 0.000340 0.220789 8 8 0 1.995550 -2.214790 0.091779 9 8 0 1.994425 2.215598 0.091177 10 6 0 -1.254860 -1.314891 0.138550 11 6 0 -0.862239 -0.677485 1.389007 12 6 0 -0.863845 0.678222 1.389192 13 6 0 -1.256003 1.314625 0.138010 14 1 0 -1.132070 -2.409622 0.063493 15 1 0 -0.519769 -1.289008 2.233488 16 1 0 -0.523410 1.290701 2.233758 17 1 0 -1.133818 2.409320 0.062196 18 6 0 -2.523952 -0.765253 -0.434793 19 1 0 -3.380661 -1.149043 0.180985 20 1 0 -2.667382 -1.145097 -1.480008 21 6 0 -2.524606 0.763689 -0.435081 22 1 0 -3.381400 1.146697 0.181180 23 1 0 -2.669043 1.143263 -1.480176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942976 0.8324208 0.6318392 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.2174486195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.631912033018E-01 A.U. after 15 cycles Convg = 0.3369D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.16D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.10D-04 Max=4.49D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=9.16D-04 LinEq1: Iter= 4 NonCon= 67 RMS=2.34D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 33 RMS=4.14D-06 Max=6.82D-05 LinEq1: Iter= 6 NonCon= 2 RMS=8.25D-07 Max=1.16D-05 LinEq1: Iter= 7 NonCon= 0 RMS=1.51D-07 Max=1.62D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54849 -1.45847 -1.43973 -1.36332 -1.22095 Alpha occ. eigenvalues -- -1.18555 -1.16836 -0.97476 -0.87900 -0.86950 Alpha occ. eigenvalues -- -0.83498 -0.79850 -0.67600 -0.66200 -0.65729 Alpha occ. eigenvalues -- -0.64438 -0.62680 -0.60201 -0.58099 -0.56149 Alpha occ. eigenvalues -- -0.55263 -0.54024 -0.53280 -0.53006 -0.51958 Alpha occ. eigenvalues -- -0.48456 -0.47669 -0.45538 -0.45079 -0.44194 Alpha occ. eigenvalues -- -0.42663 -0.42186 -0.37396 -0.36926 Alpha virt. eigenvalues -- -0.01244 -0.00372 0.02129 0.06109 0.06969 Alpha virt. eigenvalues -- 0.07049 0.10032 0.11037 0.11585 0.11691 Alpha virt. eigenvalues -- 0.11710 0.12703 0.12805 0.13007 0.14073 Alpha virt. eigenvalues -- 0.14712 0.14726 0.14978 0.15206 0.15436 Alpha virt. eigenvalues -- 0.15507 0.15845 0.16672 0.18080 0.19165 Alpha virt. eigenvalues -- 0.19886 0.23058 0.23445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.682819 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.682966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844940 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845004 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.257066 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.267128 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.267338 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.037443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165019 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164874 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.037501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871694 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846094 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846097 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871678 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149793 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.896327 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906519 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.149809 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.896379 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906490 Mulliken atomic charges: 1 1 C 0.317181 2 C -0.203551 3 C -0.203470 4 C 0.317034 5 H 0.155060 6 H 0.154996 7 O -0.257066 8 O -0.267128 9 O -0.267338 10 C -0.037443 11 C -0.165019 12 C -0.164874 13 C -0.037501 14 H 0.128306 15 H 0.153906 16 H 0.153903 17 H 0.128322 18 C -0.149793 19 H 0.103673 20 H 0.093481 21 C -0.149809 22 H 0.103621 23 H 0.093510 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317181 2 C -0.048491 3 C -0.048474 4 C 0.317034 7 O -0.257066 8 O -0.267128 9 O -0.267338 10 C 0.090863 11 C -0.011113 12 C -0.010971 13 C 0.090821 18 C 0.047361 21 C 0.047321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.317181 2 C -0.203551 3 C -0.203470 4 C 0.317034 5 H 0.155060 6 H 0.154996 7 O -0.257066 8 O -0.267128 9 O -0.267338 10 C -0.037443 11 C -0.165019 12 C -0.164874 13 C -0.037501 14 H 0.128306 15 H 0.153906 16 H 0.153903 17 H 0.128322 18 C -0.149793 19 H 0.103673 20 H 0.093481 21 C -0.149809 22 H 0.103621 23 H 0.093510 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.317181 2 C -0.048491 3 C -0.048474 4 C 0.317034 5 H 0.000000 6 H 0.000000 7 O -0.257066 8 O -0.267128 9 O -0.267338 10 C 0.090863 11 C -0.011113 12 C -0.010971 13 C 0.090821 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.047361 19 H 0.000000 20 H 0.000000 21 C 0.047321 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1285 Y= -0.0048 Z= -1.8429 Tot= 6.3996 N-N= 4.672174486195D+02 E-N=-8.368424873784D+02 KE=-4.706088897782D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.770 -0.038 99.967 -4.629 0.003 58.031 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266836 0.000154842 0.000024200 2 6 -0.046751258 -0.010937234 0.024541619 3 6 -0.046481062 0.010932997 0.024599978 4 6 -0.000072637 0.000109836 -0.000077250 5 1 0.000009568 0.000009261 -0.000002251 6 1 -0.000006744 -0.000022525 -0.000017137 7 8 -0.000046032 -0.000109328 -0.000026708 8 8 -0.000039768 -0.000086818 0.000007760 9 8 0.000012482 -0.000021140 0.000019223 10 6 0.040414470 0.005674933 -0.015829793 11 6 -0.000136417 -0.000052015 0.000123160 12 6 0.000050086 0.000058239 -0.000043191 13 6 0.040387758 -0.005714544 -0.015804737 14 1 0.000001090 0.000018953 -0.000007964 15 1 0.000019042 0.000003680 -0.000026033 16 1 0.000053257 -0.000025949 -0.000008111 17 1 -0.000000974 0.000008260 -0.000002731 18 6 0.006229022 0.005153240 -0.008777618 19 1 -0.000015797 0.000002412 0.000023449 20 1 -0.000014975 -0.000011284 0.000003686 21 6 0.006134994 -0.005157034 -0.008688950 22 1 -0.000014629 0.000003767 -0.000002695 23 1 0.000001688 0.000007450 -0.000027904 ------------------------------------------------------------------- Cartesian Forces: Max 0.046751258 RMS 0.011981167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028878138 RMS 0.004427108 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. ITU= 0 Eigenvalues --- -0.02263 -0.00328 0.00109 0.00144 0.00671 Eigenvalues --- 0.00815 0.01004 0.01157 0.01277 0.01410 Eigenvalues --- 0.01478 0.01718 0.02110 0.02267 0.02328 Eigenvalues --- 0.02662 0.02962 0.03183 0.03308 0.03397 Eigenvalues --- 0.03439 0.03834 0.05260 0.05632 0.05787 Eigenvalues --- 0.06090 0.06715 0.06796 0.07099 0.07263 Eigenvalues --- 0.07880 0.09423 0.10608 0.10809 0.11452 Eigenvalues --- 0.13126 0.14335 0.16819 0.17076 0.23330 Eigenvalues --- 0.27139 0.27429 0.28039 0.29316 0.30908 Eigenvalues --- 0.31974 0.32089 0.32935 0.34541 0.34766 Eigenvalues --- 0.35680 0.35738 0.38322 0.39084 0.40029 Eigenvalues --- 0.40311 0.41267 0.41810 0.50594 0.57488 Eigenvalues --- 0.67879 1.17749 1.18651 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 R14 1 -0.44780 -0.44777 -0.23865 -0.23854 -0.22452 R15 D12 D15 D2 D33 1 -0.22451 -0.14031 0.14028 -0.12505 0.12502 RFO step: Lambda0=3.664887913D-02 Lambda=-1.97604399D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02617456 RMS(Int)= 0.00093873 Iteration 2 RMS(Cart)= 0.00092208 RMS(Int)= 0.00056674 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00056674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81450 0.00027 0.00000 -0.00988 -0.00962 2.80488 R2 2.65735 -0.00056 0.00000 0.00444 0.00436 2.66171 R3 2.30740 0.00006 0.00000 0.00067 0.00067 2.30807 R4 2.78664 0.00123 0.00000 -0.02328 -0.02373 2.76291 R5 2.07517 0.00662 0.00000 -0.00575 -0.00583 2.06934 R6 3.77945 -0.02887 0.00000 0.18671 0.18616 3.96562 R7 4.60347 -0.01087 0.00000 0.12519 0.12519 4.72866 R8 2.81520 0.00012 0.00000 0.00353 0.00341 2.81860 R9 2.07514 0.00663 0.00000 0.00290 0.00258 2.07772 R10 3.77945 -0.02888 0.00000 -0.00733 -0.00709 3.77236 R11 4.60329 -0.01088 0.00000 -0.00805 -0.00851 4.59478 R12 2.65650 -0.00039 0.00000 -0.00099 -0.00132 2.65518 R13 2.30752 -0.00001 0.00000 0.00027 0.00027 2.30779 R14 4.61513 -0.01399 0.00000 0.08511 0.08528 4.70041 R15 4.61477 -0.01398 0.00000 -0.03485 -0.03465 4.58012 R16 2.75413 0.00141 0.00000 -0.02814 -0.02780 2.72633 R17 2.08654 0.00494 0.00000 -0.00328 -0.00317 2.08337 R18 2.82918 -0.00138 0.00000 -0.01144 -0.01081 2.81836 R19 2.56192 0.00323 0.00000 0.00919 0.00949 2.57140 R20 2.07388 -0.00002 0.00000 0.00216 0.00216 2.07604 R21 2.75424 0.00141 0.00000 -0.01645 -0.01652 2.73772 R22 2.07381 0.00000 0.00000 0.00147 0.00147 2.07528 R23 2.08644 0.00497 0.00000 0.00418 0.00450 2.09095 R24 2.82912 -0.00135 0.00000 -0.00266 -0.00297 2.82615 R25 2.12157 0.00002 0.00000 0.00279 0.00279 2.12437 R26 2.11896 0.00000 0.00000 0.00060 0.00060 2.11956 R27 2.88928 -0.00376 0.00000 -0.00468 -0.00427 2.88501 R28 2.12169 0.00001 0.00000 0.00205 0.00205 2.12374 R29 2.11882 0.00003 0.00000 0.00015 0.00015 2.11898 A1 1.91717 0.00049 0.00000 -0.00349 -0.00308 1.91410 A2 2.34519 -0.00032 0.00000 0.00482 0.00460 2.34979 A3 2.02082 -0.00017 0.00000 -0.00131 -0.00153 2.01929 A4 1.84662 -0.00044 0.00000 0.00895 0.00828 1.85490 A5 2.05009 -0.00156 0.00000 0.02785 0.02535 2.07544 A6 1.83173 -0.00350 0.00000 -0.03304 -0.03264 1.79909 A7 1.63538 -0.00255 0.00000 -0.01888 -0.01910 1.61629 A8 2.09789 -0.00125 0.00000 0.03644 0.03481 2.13270 A9 1.86337 0.00243 0.00000 -0.01386 -0.01422 1.84915 A10 2.32705 0.00423 0.00000 -0.02629 -0.02641 2.30064 A11 1.47063 0.00172 0.00000 -0.04222 -0.04116 1.42947 A12 1.84610 -0.00040 0.00000 -0.00045 0.00011 1.84621 A13 2.09804 -0.00128 0.00000 0.01066 0.01033 2.10838 A14 1.86401 0.00241 0.00000 0.01855 0.01815 1.88215 A15 2.32769 0.00422 0.00000 0.02065 0.02041 2.34810 A16 2.04965 -0.00156 0.00000 0.01028 0.00981 2.05945 A17 1.83241 -0.00352 0.00000 -0.02718 -0.02720 1.80521 A18 1.63626 -0.00258 0.00000 -0.02158 -0.02161 1.61465 A19 1.47008 0.00174 0.00000 -0.02394 -0.02368 1.44640 A20 1.91743 0.00048 0.00000 -0.00194 -0.00212 1.91531 A21 2.34407 -0.00020 0.00000 -0.00049 -0.00041 2.34366 A22 2.02169 -0.00028 0.00000 0.00244 0.00252 2.02421 A23 1.89745 -0.00012 0.00000 -0.00308 -0.00329 1.89417 A24 1.72055 0.00078 0.00000 -0.03160 -0.03073 1.68981 A25 1.91113 -0.00784 0.00000 -0.06894 -0.06813 1.84300 A26 2.17700 0.00335 0.00000 -0.03797 -0.03763 2.13937 A27 1.46335 0.00343 0.00000 -0.02390 -0.02305 1.44030 A28 1.70601 -0.00820 0.00000 -0.06089 -0.06036 1.64565 A29 2.05103 0.00107 0.00000 0.02840 0.02603 2.07706 A30 1.97836 0.00287 0.00000 0.03970 0.03694 2.01529 A31 2.01776 -0.00392 0.00000 0.01904 0.01559 2.03335 A32 2.02322 -0.00049 0.00000 0.01203 0.01197 2.03519 A33 2.09507 0.00022 0.00000 0.00040 0.00032 2.09539 A34 2.16215 0.00034 0.00000 -0.01367 -0.01366 2.14849 A35 2.02289 -0.00046 0.00000 0.01046 0.01001 2.03290 A36 2.16259 0.00029 0.00000 -0.01179 -0.01167 2.15092 A37 2.09490 0.00024 0.00000 -0.00010 0.00007 2.09497 A38 1.72094 0.00076 0.00000 -0.00037 0.00054 1.72148 A39 1.91114 -0.00782 0.00000 -0.03504 -0.03499 1.87614 A40 2.17741 0.00334 0.00000 0.00509 0.00587 2.18327 A41 1.46290 0.00343 0.00000 -0.01168 -0.01193 1.45097 A42 1.70643 -0.00820 0.00000 -0.03668 -0.03647 1.66996 A43 2.05115 0.00107 0.00000 0.00772 0.00786 2.05901 A44 1.97787 0.00287 0.00000 0.02417 0.02288 2.00075 A45 2.01790 -0.00391 0.00000 -0.00523 -0.00514 2.01277 A46 1.88736 -0.00034 0.00000 -0.00342 -0.00340 1.88396 A47 1.91882 -0.00045 0.00000 0.00078 0.00062 1.91944 A48 1.94718 0.00132 0.00000 0.00839 0.00856 1.95574 A49 1.87324 0.00022 0.00000 -0.00285 -0.00282 1.87042 A50 1.91944 -0.00212 0.00000 -0.00687 -0.00707 1.91237 A51 1.91614 0.00129 0.00000 0.00340 0.00347 1.91961 A52 1.94719 0.00129 0.00000 0.01262 0.01181 1.95899 A53 1.88704 -0.00032 0.00000 -0.00378 -0.00356 1.88348 A54 1.91918 -0.00046 0.00000 -0.00187 -0.00165 1.91753 A55 1.91916 -0.00211 0.00000 -0.01015 -0.01008 1.90907 A56 1.91640 0.00129 0.00000 0.00407 0.00447 1.92087 A57 1.87321 0.00022 0.00000 -0.00163 -0.00177 1.87144 D1 0.00024 0.00097 0.00000 -0.01040 -0.01064 -0.01039 D2 2.39859 -0.00292 0.00000 0.08115 0.08145 2.48003 D3 -1.96666 -0.00011 0.00000 0.01526 0.01536 -1.95130 D4 -2.39321 -0.00233 0.00000 0.02447 0.02449 -2.36872 D5 -3.13898 0.00163 0.00000 -0.01748 -0.01774 3.12646 D6 -0.74064 -0.00225 0.00000 0.07406 0.07434 -0.66630 D7 1.17730 0.00056 0.00000 0.00817 0.00825 1.18555 D8 0.75075 -0.00166 0.00000 0.01738 0.01738 0.76814 D9 -0.00087 -0.00158 0.00000 0.00420 0.00434 0.00347 D10 3.13884 -0.00211 0.00000 0.00984 0.00997 -3.13438 D11 0.00044 -0.00001 0.00000 0.01205 0.01224 0.01267 D12 2.37287 -0.00415 0.00000 0.03805 0.03833 2.41121 D13 -1.94509 0.00310 0.00000 0.03504 0.03526 -1.90983 D14 -1.93898 0.00156 0.00000 0.03175 0.03185 -1.90714 D15 -2.37311 0.00415 0.00000 -0.07765 -0.07816 -2.45127 D16 -0.00068 0.00002 0.00000 -0.05165 -0.05207 -0.05274 D17 1.96454 0.00727 0.00000 -0.05466 -0.05514 1.90940 D18 1.97065 0.00573 0.00000 -0.05795 -0.05855 1.91210 D19 1.94516 -0.00312 0.00000 -0.02714 -0.02681 1.91834 D20 -1.96559 -0.00726 0.00000 -0.00114 -0.00072 -1.96631 D21 -0.00037 -0.00001 0.00000 -0.00415 -0.00379 -0.00417 D22 0.00574 -0.00154 0.00000 -0.00743 -0.00720 -0.00147 D23 1.93866 -0.00158 0.00000 -0.02429 -0.02439 1.91427 D24 -1.97209 -0.00572 0.00000 0.00171 0.00171 -1.97038 D25 -0.00687 0.00153 0.00000 -0.00130 -0.00136 -0.00824 D26 -0.00076 0.00000 0.00000 -0.00458 -0.00478 -0.00554 D27 0.91632 -0.00035 0.00000 0.00068 0.00007 0.91639 D28 2.98627 0.00039 0.00000 0.00471 0.00500 2.99127 D29 -1.03868 0.00067 0.00000 0.01061 0.00991 -1.02877 D30 1.03126 0.00141 0.00000 0.01465 0.01484 1.04610 D31 -0.00099 -0.00094 0.00000 -0.01012 -0.01017 -0.01115 D32 3.13864 -0.00163 0.00000 -0.00609 -0.00604 3.13259 D33 -2.39856 0.00293 0.00000 -0.03565 -0.03583 -2.43439 D34 0.74106 0.00224 0.00000 -0.03161 -0.03171 0.70935 D35 1.96670 0.00012 0.00000 -0.00097 -0.00122 1.96548 D36 -1.17687 -0.00057 0.00000 0.00307 0.00290 -1.17396 D37 2.39340 0.00234 0.00000 0.00220 0.00219 2.39559 D38 -0.75016 0.00165 0.00000 0.00624 0.00632 -0.74385 D39 1.03910 -0.00067 0.00000 -0.00179 -0.00197 1.03713 D40 -1.03050 -0.00141 0.00000 -0.01593 -0.01516 -1.04566 D41 -0.91588 0.00031 0.00000 0.00288 0.00259 -0.91329 D42 -2.98548 -0.00042 0.00000 -0.01126 -0.01060 -2.99608 D43 0.00116 0.00157 0.00000 0.00375 0.00365 0.00481 D44 -3.13887 0.00212 0.00000 0.00054 0.00037 -3.13850 D45 1.16263 -0.00316 0.00000 -0.01318 -0.01310 1.14953 D46 -1.90254 -0.00414 0.00000 0.00471 0.00489 -1.89765 D47 1.21335 -0.00204 0.00000 -0.01459 -0.01435 1.19900 D48 -1.85182 -0.00302 0.00000 0.00330 0.00365 -1.84817 D49 2.99981 0.00594 0.00000 -0.05058 -0.05136 2.94846 D50 -0.06536 0.00495 0.00000 -0.03269 -0.03336 -0.09872 D51 -0.85580 0.00437 0.00000 0.06878 0.06962 -0.78618 D52 2.36221 0.00338 0.00000 0.08667 0.08762 2.44983 D53 3.08767 0.00086 0.00000 -0.00234 -0.00207 3.08560 D54 1.04758 0.00103 0.00000 0.00261 0.00291 1.05048 D55 -1.08253 -0.00118 0.00000 -0.00792 -0.00780 -1.09033 D56 2.66431 -0.00119 0.00000 0.00780 0.00773 2.67204 D57 0.62422 -0.00101 0.00000 0.01274 0.01270 0.63692 D58 -1.50588 -0.00323 0.00000 0.00222 0.00200 -1.50389 D59 -1.29342 -0.00124 0.00000 -0.05963 -0.06050 -1.35393 D60 2.94967 -0.00106 0.00000 -0.05468 -0.05553 2.89414 D61 0.81957 -0.00328 0.00000 -0.06521 -0.06623 0.75333 D62 1.14835 -0.00070 0.00000 0.06111 0.06152 1.20987 D63 -0.89174 -0.00053 0.00000 0.06606 0.06649 -0.82525 D64 -3.02184 -0.00274 0.00000 0.05553 0.05579 -2.96605 D65 -0.00164 0.00004 0.00000 -0.01365 -0.01309 -0.01473 D66 -3.06246 -0.00103 0.00000 0.00682 0.00696 -3.05550 D67 3.06025 0.00106 0.00000 -0.03155 -0.03095 3.02931 D68 -0.00056 -0.00001 0.00000 -0.01109 -0.01090 -0.01146 D69 -1.16020 0.00310 0.00000 -0.01827 -0.01849 -1.17869 D70 -1.21135 0.00200 0.00000 -0.02411 -0.02401 -1.23536 D71 -2.99757 -0.00597 0.00000 -0.01764 -0.01784 -3.01541 D72 0.85828 -0.00442 0.00000 -0.04977 -0.05013 0.80814 D73 1.90396 0.00412 0.00000 -0.03849 -0.03846 1.86551 D74 1.85281 0.00302 0.00000 -0.04433 -0.04398 1.80883 D75 0.06659 -0.00495 0.00000 -0.03786 -0.03781 0.02878 D76 -2.36074 -0.00339 0.00000 -0.06999 -0.07010 -2.43084 D77 1.08206 0.00118 0.00000 0.03955 0.03969 1.12176 D78 -3.08870 -0.00085 0.00000 0.03229 0.03211 -3.05659 D79 -1.04862 -0.00102 0.00000 0.02714 0.02706 -1.02156 D80 1.50570 0.00322 0.00000 0.04183 0.04216 1.54786 D81 -2.66506 0.00119 0.00000 0.03456 0.03458 -2.63048 D82 -0.62498 0.00102 0.00000 0.02941 0.02953 -0.59545 D83 -0.82026 0.00328 0.00000 0.04761 0.04792 -0.77234 D84 1.29216 0.00125 0.00000 0.04035 0.04034 1.33250 D85 -2.95095 0.00108 0.00000 0.03520 0.03530 -2.91566 D86 3.02137 0.00274 0.00000 0.01089 0.01135 3.03273 D87 -1.14939 0.00071 0.00000 0.00363 0.00377 -1.14562 D88 0.89069 0.00054 0.00000 -0.00152 -0.00128 0.88941 D89 0.00002 0.00001 0.00000 0.01170 0.01154 0.01156 D90 -2.09358 0.00098 0.00000 0.01503 0.01516 -2.07842 D91 2.13232 0.00120 0.00000 0.02066 0.02068 2.15299 D92 2.09422 -0.00097 0.00000 0.00826 0.00806 2.10228 D93 0.00062 0.00000 0.00000 0.01159 0.01168 0.01230 D94 -2.05667 0.00022 0.00000 0.01722 0.01720 -2.03947 D95 -2.13162 -0.00119 0.00000 0.00270 0.00247 -2.12915 D96 2.05796 -0.00023 0.00000 0.00603 0.00609 2.06405 D97 0.00067 -0.00001 0.00000 0.01166 0.01161 0.01228 Item Value Threshold Converged? Maximum Force 0.028878 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.128759 0.001800 NO RMS Displacement 0.026161 0.001200 NO Predicted change in Energy= 5.838988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493704 -1.132289 -0.233293 2 6 0 0.301603 -0.722690 -1.017010 3 6 0 0.279654 0.739061 -0.995809 4 6 0 1.478183 1.151360 -0.209532 5 1 0 0.031428 -1.297375 -1.909127 6 1 0 0.034799 1.311650 -1.901926 7 8 0 2.172413 0.011630 0.230083 8 8 0 1.985377 -2.204481 0.083615 9 8 0 1.955441 2.227220 0.116278 10 6 0 -1.297612 -1.340998 0.192935 11 6 0 -0.859457 -0.688347 1.402681 12 6 0 -0.842377 0.672208 1.389289 13 6 0 -1.248555 1.311121 0.154116 14 1 0 -1.154840 -2.429413 0.090864 15 1 0 -0.477115 -1.284891 2.242238 16 1 0 -0.455274 1.277550 2.219792 17 1 0 -1.128574 2.408110 0.073364 18 6 0 -2.522021 -0.768380 -0.437340 19 1 0 -3.412520 -1.125923 0.148257 20 1 0 -2.634016 -1.160102 -1.482351 21 6 0 -2.498922 0.758058 -0.451958 22 1 0 -3.371619 1.149931 0.137820 23 1 0 -2.612080 1.134348 -1.502170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484281 0.000000 3 C 2.357392 1.462069 0.000000 4 C 2.283825 2.355510 1.491541 0.000000 5 H 2.230230 1.095048 2.245626 3.313310 0.000000 6 H 3.299330 2.234457 1.099482 2.230078 2.609036 7 O 1.408515 2.365248 2.369494 1.405062 3.297503 8 O 1.221379 2.498434 3.569185 3.406589 2.934583 9 O 3.409062 3.566720 2.501923 1.221230 4.497428 10 C 2.831373 2.098513 2.868366 3.752181 2.487351 11 C 2.900149 2.684054 3.014601 3.383535 3.483198 12 C 3.368420 3.007441 2.636685 2.858463 3.939840 13 C 3.693281 2.812634 1.996247 2.755515 3.563647 14 H 2.966883 2.502301 3.643879 4.454771 2.586253 15 H 3.167912 3.397818 3.892817 3.971106 4.182416 16 H 3.952653 3.879524 3.342181 3.107378 4.890305 17 H 4.416425 3.610572 2.431453 2.907686 4.359644 18 C 4.037340 2.882873 3.230115 4.442852 2.994344 19 H 4.921042 3.913457 4.291759 5.406756 4.015346 20 H 4.312655 3.004285 3.511839 4.886011 2.702882 21 C 4.422927 3.217893 2.831363 4.003851 3.570828 22 H 5.386801 4.281694 3.845220 4.862226 4.664764 23 H 4.858514 3.489057 2.962225 4.289692 3.614834 6 7 8 9 10 6 H 0.000000 7 O 3.287081 0.000000 8 O 4.484451 2.228807 0.000000 9 O 2.932624 2.229096 4.431922 0.000000 10 C 3.633222 3.724520 3.396405 4.829121 0.000000 11 C 3.964859 3.325235 3.483056 4.251942 1.442713 12 C 3.465605 3.296828 4.239848 3.444764 2.385686 13 C 2.423697 3.660255 4.777315 3.332605 2.652857 14 H 4.402499 4.129005 3.148271 5.599886 1.102474 15 H 4.917131 3.570676 3.401347 4.771997 2.208168 16 H 4.150891 3.530755 4.758631 3.337393 3.416793 17 H 2.541148 4.082180 5.565321 3.089614 3.754822 18 C 3.606781 4.805369 4.759245 5.415513 1.491414 19 H 4.693508 5.700192 5.504975 6.329265 2.126285 20 H 3.661717 5.235183 4.988162 5.923907 2.150647 21 C 2.971298 4.779508 5.401149 4.724688 2.503012 22 H 3.973714 5.660435 6.320793 5.434941 3.241801 23 H 2.682762 5.210813 5.899076 4.967494 3.275446 11 12 13 14 15 11 C 0.000000 12 C 1.360728 0.000000 13 C 2.389181 1.448738 0.000000 14 H 2.199870 3.376921 3.742242 0.000000 15 H 1.098593 2.165912 3.419744 2.529358 0.000000 16 H 2.166975 1.098191 2.213016 4.331663 2.562632 17 H 3.380467 2.197026 1.106482 4.837626 4.332052 18 C 2.481170 2.869333 2.509155 2.215223 3.410068 19 H 2.878052 3.373288 3.259135 2.607584 3.609242 20 H 3.419799 3.848850 3.271768 2.504819 4.305852 21 C 2.866987 2.478245 1.495534 3.501597 3.939547 22 H 3.360074 2.862073 2.129237 4.210465 4.328405 23 H 3.851242 3.421397 2.152611 4.166737 4.942811 16 17 18 19 20 16 H 0.000000 17 H 2.517668 0.000000 18 C 3.939241 3.506081 0.000000 19 H 4.337423 4.208493 1.124166 0.000000 20 H 4.939122 4.173577 1.121623 1.807241 0.000000 21 C 3.403618 2.208277 1.526682 2.178142 2.181581 22 H 3.585521 2.572629 2.175441 2.276246 2.916379 23 H 4.304105 2.511089 2.182280 2.910917 2.294640 21 22 23 21 C 0.000000 22 H 1.123834 0.000000 23 H 1.121314 1.807404 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 -1.486508 1.150274 -0.240323 2 6 0 -0.296608 0.728220 -1.020771 3 6 0 -0.290757 -0.733699 -1.000668 4 6 0 -1.496107 -1.133425 -0.218334 5 1 0 -0.017452 1.300587 -1.911612 6 1 0 -0.049461 -1.308248 -1.906499 7 8 0 -2.179119 0.013516 0.220094 8 8 0 -1.967346 2.227553 0.075955 9 8 0 -1.986118 -2.204233 0.105179 10 6 0 1.305628 1.328023 0.194480 11 6 0 0.856688 0.679294 1.402380 12 6 0 0.824727 -0.680980 1.387852 13 6 0 1.227604 -1.323368 0.153401 14 1 0 1.175112 2.418016 0.092845 15 1 0 0.478377 1.279356 2.241256 16 1 0 0.428500 -1.282673 2.216703 17 1 0 1.095843 -2.418913 0.071414 18 6 0 2.525583 0.742488 -0.432559 19 1 0 3.418176 1.089794 0.156003 20 1 0 2.645024 1.133756 -1.476916 21 6 0 2.485787 -0.783592 -0.448462 22 1 0 3.352348 -1.185466 0.143630 23 1 0 2.597984 -1.160300 -1.498628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2859351 0.8393343 0.6367951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5277642903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.574033458145E-01 A.U. after 17 cycles Convg = 0.7760D-08 -V/T = 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556177 -0.000106940 -0.000354373 2 6 -0.038143748 -0.010249721 0.022211660 3 6 -0.039492409 0.010383908 0.020916983 4 6 0.000672576 0.000149189 -0.000451358 5 1 -0.000192243 0.000360135 0.000238817 6 1 0.000343452 -0.000426151 0.000836679 7 8 -0.000133601 -0.000047311 0.000139983 8 8 0.000082506 -0.000133079 -0.000132534 9 8 0.000005978 0.000021660 -0.000068713 10 6 0.034086137 0.006237527 -0.015758260 11 6 -0.000808983 -0.000850736 0.000296749 12 6 -0.001031107 0.000672883 0.000225824 13 6 0.035245932 -0.005104123 -0.016210553 14 1 0.000045335 0.000384737 0.000623099 15 1 0.000058299 -0.000040118 -0.000098880 16 1 0.000192717 0.000017148 -0.000128285 17 1 -0.000053097 -0.001270370 0.000772345 18 6 0.004549343 0.003418316 -0.006320307 19 1 -0.000080059 -0.000247592 -0.000252890 20 1 0.000133735 0.000136482 -0.000068386 21 6 0.003866466 -0.003354523 -0.005979244 22 1 -0.000058416 0.000365365 -0.000301678 23 1 0.000155011 -0.000316685 -0.000136679 ------------------------------------------------------------------- Cartesian Forces: Max 0.039492409 RMS 0.010272853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023814632 RMS 0.003615479 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02429 -0.00168 0.00109 0.00145 0.00673 Eigenvalues --- 0.00815 0.01004 0.01152 0.01274 0.01409 Eigenvalues --- 0.01467 0.01717 0.02110 0.02266 0.02329 Eigenvalues --- 0.02662 0.02961 0.03183 0.03308 0.03389 Eigenvalues --- 0.03425 0.03833 0.05235 0.05623 0.05758 Eigenvalues --- 0.06085 0.06696 0.06781 0.07097 0.07249 Eigenvalues --- 0.07869 0.09421 0.10605 0.10805 0.11444 Eigenvalues --- 0.13114 0.14331 0.16817 0.17064 0.23318 Eigenvalues --- 0.27129 0.27423 0.28022 0.29306 0.30901 Eigenvalues --- 0.31973 0.32089 0.32929 0.34540 0.34763 Eigenvalues --- 0.35679 0.35734 0.38312 0.39077 0.40028 Eigenvalues --- 0.40306 0.41255 0.41801 0.50577 0.57484 Eigenvalues --- 0.67858 1.17749 1.18651 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 R15 1 -0.44943 -0.43794 -0.23942 -0.23661 -0.22149 R14 D15 D12 D33 D2 1 -0.21532 0.14406 -0.14253 0.12868 -0.12795 RFO step: Lambda0=2.874493654D-02 Lambda=-1.45900037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02678555 RMS(Int)= 0.00095201 Iteration 2 RMS(Cart)= 0.00094295 RMS(Int)= 0.00054662 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00054662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80488 0.00037 0.00000 0.00406 0.00393 2.80881 R2 2.66171 -0.00028 0.00000 -0.00136 -0.00170 2.66000 R3 2.30807 0.00012 0.00000 0.00025 0.00025 2.30832 R4 2.76291 0.00112 0.00000 -0.02307 -0.02343 2.73948 R5 2.06934 0.00486 0.00000 0.00212 0.00179 2.07113 R6 3.96562 -0.02354 0.00000 -0.01635 -0.01614 3.94947 R7 4.72866 -0.00941 0.00000 -0.01464 -0.01506 4.71361 R8 2.81860 0.00040 0.00000 -0.00992 -0.00964 2.80897 R9 2.07772 0.00462 0.00000 -0.00753 -0.00759 2.07013 R10 3.77236 -0.02381 0.00000 0.18880 0.18820 3.96056 R11 4.59478 -0.00967 0.00000 0.12517 0.12520 4.71998 R12 2.65518 -0.00021 0.00000 0.00465 0.00457 2.65975 R13 2.30779 0.00000 0.00000 0.00057 0.00057 2.30836 R14 4.70041 -0.01202 0.00000 -0.04926 -0.04905 4.65137 R15 4.58012 -0.01204 0.00000 0.07937 0.07957 4.65969 R16 2.72633 0.00076 0.00000 -0.01633 -0.01642 2.70991 R17 2.08337 0.00375 0.00000 0.00443 0.00472 2.08809 R18 2.81836 -0.00053 0.00000 -0.00129 -0.00160 2.81677 R19 2.57140 0.00281 0.00000 0.00952 0.00973 2.58113 R20 2.07604 -0.00003 0.00000 0.00139 0.00139 2.07743 R21 2.73772 0.00083 0.00000 -0.02845 -0.02817 2.70954 R22 2.07528 -0.00002 0.00000 0.00219 0.00219 2.07747 R23 2.09095 0.00331 0.00000 -0.00455 -0.00445 2.08649 R24 2.82615 -0.00057 0.00000 -0.01046 -0.00983 2.81632 R25 2.12437 0.00001 0.00000 0.00162 0.00162 2.12598 R26 2.11956 0.00000 0.00000 0.00028 0.00028 2.11984 R27 2.88501 -0.00253 0.00000 -0.00322 -0.00281 2.88221 R28 2.12374 0.00001 0.00000 0.00229 0.00229 2.12603 R29 2.11898 0.00001 0.00000 0.00080 0.00080 2.11978 A1 1.91410 0.00030 0.00000 -0.00204 -0.00221 1.91188 A2 2.34979 -0.00023 0.00000 -0.00084 -0.00076 2.34904 A3 2.01929 -0.00007 0.00000 0.00287 0.00295 2.02224 A4 1.85490 -0.00027 0.00000 -0.00037 0.00019 1.85509 A5 2.07544 -0.00111 0.00000 0.00888 0.00839 2.08383 A6 1.79909 -0.00248 0.00000 -0.02369 -0.02372 1.77537 A7 1.61629 -0.00197 0.00000 -0.02066 -0.02070 1.59558 A8 2.13270 -0.00108 0.00000 0.00874 0.00842 2.14112 A9 1.84915 0.00188 0.00000 0.01953 0.01918 1.86833 A10 2.30064 0.00334 0.00000 0.02217 0.02196 2.32260 A11 1.42947 0.00162 0.00000 -0.02441 -0.02416 1.40531 A12 1.84621 -0.00037 0.00000 0.00891 0.00819 1.85440 A13 2.10838 -0.00117 0.00000 0.03681 0.03508 2.14346 A14 1.88215 0.00189 0.00000 -0.01627 -0.01659 1.86556 A15 2.34810 0.00328 0.00000 -0.02911 -0.02920 2.31890 A16 2.05945 -0.00127 0.00000 0.02679 0.02417 2.08362 A17 1.80521 -0.00245 0.00000 -0.02899 -0.02858 1.77663 A18 1.61465 -0.00182 0.00000 -0.01712 -0.01732 1.59733 A19 1.44640 0.00162 0.00000 -0.04235 -0.04134 1.40506 A20 1.91531 0.00033 0.00000 -0.00343 -0.00299 1.91233 A21 2.34366 -0.00021 0.00000 0.00488 0.00466 2.34832 A22 2.02421 -0.00012 0.00000 -0.00147 -0.00170 2.02251 A23 1.89417 0.00000 0.00000 -0.00290 -0.00310 1.89107 A24 1.68981 0.00095 0.00000 0.00447 0.00532 1.69514 A25 1.84300 -0.00597 0.00000 -0.03391 -0.03399 1.80901 A26 2.13937 0.00305 0.00000 0.01100 0.01174 2.15111 A27 1.44030 0.00294 0.00000 -0.00894 -0.00917 1.43114 A28 1.64565 -0.00647 0.00000 -0.03764 -0.03754 1.60812 A29 2.07706 0.00073 0.00000 0.00346 0.00361 2.08067 A30 2.01529 0.00194 0.00000 0.02118 0.02006 2.03536 A31 2.03335 -0.00300 0.00000 -0.00677 -0.00653 2.02682 A32 2.03519 -0.00050 0.00000 0.00851 0.00812 2.04331 A33 2.09539 0.00016 0.00000 0.00026 0.00037 2.09576 A34 2.14849 0.00039 0.00000 -0.01088 -0.01084 2.13765 A35 2.03290 -0.00041 0.00000 0.01055 0.01052 2.04342 A36 2.15092 0.00033 0.00000 -0.01322 -0.01326 2.13767 A37 2.09497 0.00013 0.00000 0.00065 0.00049 2.09546 A38 1.72148 0.00098 0.00000 -0.02805 -0.02723 1.69425 A39 1.87614 -0.00595 0.00000 -0.06885 -0.06814 1.80800 A40 2.18327 0.00304 0.00000 -0.03438 -0.03419 2.14908 A41 1.45097 0.00288 0.00000 -0.02170 -0.02086 1.43011 A42 1.66996 -0.00630 0.00000 -0.06223 -0.06165 1.60831 A43 2.05901 0.00051 0.00000 0.02418 0.02182 2.08083 A44 2.00075 0.00198 0.00000 0.03722 0.03465 2.03540 A45 2.01277 -0.00296 0.00000 0.01895 0.01574 2.02850 A46 1.88396 -0.00019 0.00000 -0.00218 -0.00197 1.88199 A47 1.91944 -0.00036 0.00000 -0.00236 -0.00213 1.91731 A48 1.95574 0.00091 0.00000 0.01080 0.01000 1.96574 A49 1.87042 0.00012 0.00000 -0.00230 -0.00243 1.86799 A50 1.91237 -0.00158 0.00000 -0.00783 -0.00773 1.90465 A51 1.91961 0.00103 0.00000 0.00312 0.00349 1.92309 A52 1.95899 0.00072 0.00000 0.00592 0.00612 1.96511 A53 1.88348 -0.00014 0.00000 -0.00169 -0.00170 1.88177 A54 1.91753 -0.00027 0.00000 0.00071 0.00059 1.91812 A55 1.90907 -0.00148 0.00000 -0.00366 -0.00381 1.90526 A56 1.92087 0.00101 0.00000 0.00156 0.00157 1.92244 A57 1.87144 0.00009 0.00000 -0.00337 -0.00334 1.86810 D1 -0.01039 0.00086 0.00000 0.01286 0.01290 0.00251 D2 2.48003 -0.00262 0.00000 0.03761 0.03780 2.51784 D3 -1.95130 -0.00012 0.00000 0.00100 0.00126 -1.95004 D4 -2.36872 -0.00182 0.00000 -0.00194 -0.00191 -2.37063 D5 3.12646 0.00147 0.00000 0.01023 0.01018 3.13665 D6 -0.66630 -0.00201 0.00000 0.03499 0.03508 -0.63121 D7 1.18555 0.00050 0.00000 -0.00163 -0.00146 1.18409 D8 0.76814 -0.00121 0.00000 -0.00457 -0.00463 0.76351 D9 0.00347 -0.00141 0.00000 -0.00758 -0.00748 -0.00400 D10 -3.13438 -0.00190 0.00000 -0.00550 -0.00531 -3.13969 D11 0.01267 0.00000 0.00000 -0.01259 -0.01278 -0.00011 D12 2.41121 -0.00370 0.00000 0.07956 0.08010 2.49131 D13 -1.90983 0.00214 0.00000 0.02304 0.02272 -1.88711 D14 -1.90714 0.00107 0.00000 0.02287 0.02294 -1.88420 D15 -2.45127 0.00362 0.00000 -0.03825 -0.03854 -2.48981 D16 -0.05274 -0.00008 0.00000 0.05390 0.05435 0.00161 D17 1.90940 0.00577 0.00000 -0.00262 -0.00304 1.90637 D18 1.91210 0.00469 0.00000 -0.00279 -0.00282 1.90929 D19 1.91834 -0.00212 0.00000 -0.03122 -0.03144 1.88691 D20 -1.96631 -0.00582 0.00000 0.06092 0.06145 -1.90486 D21 -0.00417 0.00003 0.00000 0.00440 0.00406 -0.00010 D22 -0.00147 -0.00104 0.00000 0.00424 0.00428 0.00282 D23 1.91427 -0.00114 0.00000 -0.02981 -0.02990 1.88437 D24 -1.97038 -0.00484 0.00000 0.06233 0.06298 -1.90740 D25 -0.00824 0.00101 0.00000 0.00581 0.00560 -0.00264 D26 -0.00554 -0.00006 0.00000 0.00565 0.00582 0.00028 D27 0.91639 -0.00011 0.00000 -0.00104 -0.00077 0.91562 D28 2.99127 0.00062 0.00000 0.01366 0.01297 3.00423 D29 -1.02877 0.00050 0.00000 0.00173 0.00185 -1.02692 D30 1.04610 0.00122 0.00000 0.01643 0.01559 1.06169 D31 -0.01115 -0.00086 0.00000 0.00859 0.00882 -0.00233 D32 3.13259 -0.00143 0.00000 0.01498 0.01522 -3.13537 D33 -2.43439 0.00268 0.00000 -0.08582 -0.08605 -2.52045 D34 0.70935 0.00211 0.00000 -0.07943 -0.07966 0.62970 D35 1.96548 0.00008 0.00000 -0.01791 -0.01802 1.94745 D36 -1.17396 -0.00049 0.00000 -0.01152 -0.01163 -1.18559 D37 2.39559 0.00178 0.00000 -0.02828 -0.02829 2.36730 D38 -0.74385 0.00121 0.00000 -0.02189 -0.02190 -0.76574 D39 1.03713 -0.00062 0.00000 -0.01108 -0.01046 1.02666 D40 -1.04566 -0.00116 0.00000 -0.01551 -0.01574 -1.06140 D41 -0.91329 0.00014 0.00000 -0.00197 -0.00139 -0.91468 D42 -2.99608 -0.00039 0.00000 -0.00640 -0.00667 -3.00274 D43 0.00481 0.00142 0.00000 -0.00073 -0.00088 0.00394 D44 -3.13850 0.00187 0.00000 -0.00581 -0.00593 3.13876 D45 1.14953 -0.00262 0.00000 0.01814 0.01831 1.16784 D46 -1.89765 -0.00322 0.00000 0.04286 0.04279 -1.85486 D47 1.19900 -0.00195 0.00000 0.02222 0.02211 1.22111 D48 -1.84817 -0.00255 0.00000 0.04694 0.04659 -1.80158 D49 2.94846 0.00468 0.00000 0.02005 0.02028 2.96873 D50 -0.09872 0.00408 0.00000 0.04477 0.04476 -0.05396 D51 -0.78618 0.00311 0.00000 0.04809 0.04837 -0.73781 D52 2.44983 0.00251 0.00000 0.07281 0.07285 2.52268 D53 3.08560 0.00065 0.00000 -0.03680 -0.03666 3.04894 D54 1.05048 0.00082 0.00000 -0.03154 -0.03149 1.01899 D55 -1.09033 -0.00088 0.00000 -0.04132 -0.04142 -1.13174 D56 2.67204 -0.00107 0.00000 -0.04010 -0.04014 2.63190 D57 0.63692 -0.00091 0.00000 -0.03483 -0.03498 0.60195 D58 -1.50389 -0.00260 0.00000 -0.04461 -0.04490 -1.54879 D59 -1.35393 -0.00082 0.00000 -0.04196 -0.04189 -1.39582 D60 2.89414 -0.00066 0.00000 -0.03670 -0.03673 2.85741 D61 0.75333 -0.00235 0.00000 -0.04647 -0.04665 0.70668 D62 1.20987 -0.00110 0.00000 -0.01138 -0.01150 1.19838 D63 -0.82525 -0.00094 0.00000 -0.00612 -0.00633 -0.83158 D64 -2.96605 -0.00263 0.00000 -0.01590 -0.01625 -2.98231 D65 -0.01473 -0.00001 0.00000 0.01408 0.01349 -0.00124 D66 -3.05550 -0.00059 0.00000 0.03702 0.03637 -3.01912 D67 3.02931 0.00060 0.00000 -0.01076 -0.01093 3.01837 D68 -0.01146 0.00002 0.00000 0.01218 0.01196 0.00049 D69 -1.17869 0.00264 0.00000 0.01477 0.01479 -1.16390 D70 -1.23536 0.00180 0.00000 0.01813 0.01783 -1.21753 D71 -3.01541 -0.00478 0.00000 0.05231 0.05294 -2.96247 D72 0.80814 -0.00298 0.00000 -0.06734 -0.06806 0.74008 D73 1.86551 0.00321 0.00000 -0.00827 -0.00838 1.85713 D74 1.80883 0.00238 0.00000 -0.00491 -0.00534 1.80350 D75 0.02878 -0.00420 0.00000 0.02927 0.02977 0.05855 D76 -2.43084 -0.00241 0.00000 -0.09038 -0.09123 -2.52207 D77 1.12176 0.00091 0.00000 0.00772 0.00754 1.12929 D78 -3.05659 -0.00058 0.00000 0.00570 0.00543 -3.05116 D79 -1.02156 -0.00070 0.00000 0.00110 0.00081 -1.02076 D80 1.54786 0.00262 0.00000 -0.00234 -0.00219 1.54567 D81 -2.63048 0.00113 0.00000 -0.00436 -0.00430 -2.63478 D82 -0.59545 0.00101 0.00000 -0.00896 -0.00892 -0.60438 D83 -0.77234 0.00228 0.00000 0.06394 0.06484 -0.70750 D84 1.33250 0.00079 0.00000 0.06191 0.06273 1.39523 D85 -2.91566 0.00067 0.00000 0.05732 0.05811 -2.85755 D86 3.03273 0.00270 0.00000 -0.05428 -0.05463 2.97810 D87 -1.14562 0.00121 0.00000 -0.05631 -0.05674 -1.20235 D88 0.88941 0.00109 0.00000 -0.06090 -0.06136 0.82805 D89 0.01156 0.00003 0.00000 -0.01161 -0.01148 0.00008 D90 -2.07842 0.00074 0.00000 -0.01081 -0.01067 -2.08910 D91 2.15299 0.00091 0.00000 -0.00545 -0.00528 2.14771 D92 2.10228 -0.00069 0.00000 -0.01267 -0.01277 2.08952 D93 0.01230 0.00002 0.00000 -0.01187 -0.01196 0.00034 D94 -2.03947 0.00019 0.00000 -0.00651 -0.00657 -2.04604 D95 -2.12915 -0.00088 0.00000 -0.01828 -0.01827 -2.14742 D96 2.06405 -0.00017 0.00000 -0.01748 -0.01746 2.04659 D97 0.01228 0.00001 0.00000 -0.01212 -0.01207 0.00021 Item Value Threshold Converged? Maximum Force 0.023815 0.000450 NO RMS Force 0.003615 0.000300 NO Maximum Displacement 0.119994 0.001800 NO RMS Displacement 0.026838 0.001200 NO Predicted change in Energy= 4.994504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471145 -1.141708 -0.224777 2 6 0 0.287377 -0.724813 -1.021115 3 6 0 0.288414 0.724859 -1.022666 4 6 0 1.472999 1.140793 -0.226887 5 1 0 -0.009456 -1.317271 -1.894089 6 1 0 -0.008385 1.317737 -1.894702 7 8 0 2.153997 -0.000501 0.236456 8 8 0 1.948609 -2.217194 0.103012 9 8 0 1.951338 2.216323 0.099566 10 6 0 -1.288169 -1.335070 0.209017 11 6 0 -0.842673 -0.682284 1.405609 12 6 0 -0.845504 0.683589 1.406529 13 6 0 -1.292138 1.336178 0.210489 14 1 0 -1.147249 -2.426113 0.105441 15 1 0 -0.413616 -1.272271 2.228015 16 1 0 -0.418487 1.274264 2.229526 17 1 0 -1.150354 2.426171 0.106058 18 6 0 -2.494221 -0.763065 -0.454345 19 1 0 -3.400480 -1.133435 0.099907 20 1 0 -2.570752 -1.149667 -1.504608 21 6 0 -2.496586 0.762130 -0.453486 22 1 0 -3.403629 1.129726 0.101382 23 1 0 -2.574557 1.148979 -1.503519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486359 0.000000 3 C 2.349372 1.449673 0.000000 4 C 2.282502 2.348826 1.486441 0.000000 5 H 2.238214 1.095993 2.240178 3.319535 0.000000 6 H 3.320621 2.241125 1.095464 2.237725 2.635008 7 O 1.407614 2.364399 2.364727 1.407478 3.309627 8 O 1.221510 2.500111 3.560768 3.407508 2.938076 9 O 3.407661 3.560193 2.499837 1.221533 4.506180 10 C 2.799889 2.089972 2.871578 3.734161 2.461397 11 C 2.867574 2.677276 3.025876 3.369124 3.462003 12 C 3.370420 3.026627 2.681131 2.872724 3.949240 13 C 3.736991 2.873917 2.095836 2.806325 3.621507 14 H 2.935086 2.494334 3.641755 4.438352 2.553865 15 H 3.096056 3.368671 3.879214 3.925397 4.142114 16 H 3.928260 3.880878 3.373175 3.103144 4.887490 17 H 4.439760 3.642292 2.497706 2.940244 4.394951 18 C 3.990012 2.839010 3.206238 4.406274 2.924733 19 H 4.882440 3.876074 4.280346 5.387922 3.938129 20 H 4.239689 2.929704 3.452672 4.819824 2.596155 21 C 4.406790 3.206813 2.842812 3.994038 3.547543 22 H 5.387877 4.280519 3.880540 4.887678 4.635743 23 H 4.821839 3.454631 2.933889 4.244122 3.579759 6 7 8 9 10 6 H 0.000000 7 O 3.309906 0.000000 8 O 4.507374 2.230184 0.000000 9 O 2.936847 2.230272 4.433518 0.000000 10 C 3.619512 3.691928 3.356503 4.808199 0.000000 11 C 3.948186 3.288127 3.441505 4.232513 1.434025 12 C 3.464251 3.291513 4.233292 3.446701 2.388508 13 C 2.465804 3.696380 4.810451 3.362603 2.671251 14 H 4.394770 4.098656 3.102900 5.581531 1.104972 15 H 4.885607 3.489462 3.314909 4.721609 2.201168 16 H 4.144795 3.495000 4.723926 3.322691 3.412833 17 H 2.556513 4.101765 5.582510 3.108790 3.765172 18 C 3.547358 4.760739 4.707852 5.380201 1.490570 19 H 4.636056 5.670485 5.457774 6.313702 2.124716 20 H 3.578545 5.164798 4.914130 5.861106 2.148465 21 C 2.928643 4.762934 5.380132 4.712173 2.509468 22 H 3.943017 5.672994 6.312553 5.464098 3.249919 23 H 2.601297 5.167982 5.862686 4.918621 3.279949 11 12 13 14 15 11 C 0.000000 12 C 1.365877 0.000000 13 C 2.388413 1.433829 0.000000 14 H 2.196393 3.384395 3.766545 0.000000 15 H 1.099330 2.164892 3.412656 2.524854 0.000000 16 H 2.164914 1.099347 2.200820 4.328466 2.546541 17 H 3.383193 2.195620 1.104126 4.852285 4.327119 18 C 2.488687 2.876444 2.508751 2.212108 3.432676 19 H 2.907021 3.396578 3.249049 2.597710 3.670079 20 H 3.416733 3.848639 3.279609 2.499586 4.312857 21 C 2.877151 2.488352 1.490332 3.506852 3.958283 22 H 3.397482 2.906278 2.124364 4.211326 4.385469 23 H 3.849152 3.416810 2.148829 4.172199 4.945348 16 17 18 19 20 16 H 0.000000 17 H 2.524209 0.000000 18 C 3.957593 3.505889 0.000000 19 H 4.384584 4.211163 1.125022 0.000000 20 H 4.944840 4.171138 1.121771 1.806427 0.000000 21 C 3.432103 2.212343 1.525198 2.171735 2.182963 22 H 3.668918 2.599623 2.172215 2.263164 2.910073 23 H 4.312767 2.500062 2.182460 2.909043 2.298650 21 22 23 21 C 0.000000 22 H 1.125048 0.000000 23 H 1.121740 1.806499 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 1.482219 -1.141148 -0.237030 2 6 0 0.295198 -0.724229 -1.028498 3 6 0 0.295871 0.725444 -1.029470 4 6 0 1.483501 1.141354 -0.238230 5 1 0 -0.004948 -1.316410 -1.900526 6 1 0 -0.004531 1.318598 -1.900084 7 8 0 2.166613 0.000044 0.221950 8 8 0 1.961245 -2.216646 0.088431 9 8 0 1.962865 2.216871 0.086756 10 6 0 -1.275305 -1.335371 0.207628 11 6 0 -0.825227 -0.682955 1.402706 12 6 0 -0.828392 0.682918 1.404186 13 6 0 -1.279928 1.335875 0.210190 14 1 0 -1.134526 -2.426338 0.103055 15 1 0 -0.392765 -1.273165 2.223166 16 1 0 -0.398260 1.273368 2.225720 17 1 0 -1.138829 2.425945 0.105636 18 6 0 -2.484119 -0.763401 -0.450715 19 1 0 -3.388081 -1.134218 0.106978 20 1 0 -2.564720 -1.149600 -1.500821 21 6 0 -2.486858 0.761794 -0.449233 22 1 0 -3.391785 1.128941 0.109376 23 1 0 -2.569090 1.149044 -1.498793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2774042 0.8453042 0.6413046 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7831761678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.527834768764E-01 A.U. after 18 cycles Convg = 0.4443D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966710 -0.000500179 -0.000002986 2 6 -0.029450614 -0.006032165 0.016543513 3 6 -0.029001309 0.005792611 0.017104700 4 6 0.000562926 0.000720096 0.000005136 5 1 -0.000180349 0.000344176 0.000987703 6 1 -0.000348736 -0.000303097 0.000816564 7 8 -0.000087653 -0.000072007 0.000013839 8 8 0.000001259 0.000069044 -0.000303788 9 8 0.000087662 -0.000084631 -0.000304665 10 6 0.027207979 0.004572131 -0.012175726 11 6 -0.001653153 -0.004240782 -0.001209759 12 6 -0.001336617 0.004261523 -0.001368986 13 6 0.027190837 -0.004926385 -0.012015806 14 1 -0.000016965 0.001642249 0.001073772 15 1 0.000081648 -0.000049878 -0.000184292 16 1 0.000086615 0.000030234 -0.000171529 17 1 -0.000021095 -0.001162262 0.000980054 18 6 0.002666002 0.002139064 -0.004291211 19 1 0.000014145 -0.000483449 -0.000379061 20 1 0.000201307 0.000432699 -0.000157030 21 6 0.002797110 -0.002241235 -0.004416483 22 1 0.000011005 0.000446474 -0.000391998 23 1 0.000221286 -0.000354231 -0.000151960 ------------------------------------------------------------------- Cartesian Forces: Max 0.029450614 RMS 0.007875988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017757132 RMS 0.002746936 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. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03144 0.00020 0.00116 0.00148 0.00689 Eigenvalues --- 0.00814 0.01003 0.01187 0.01267 0.01408 Eigenvalues --- 0.01465 0.01715 0.02116 0.02264 0.02331 Eigenvalues --- 0.02667 0.02959 0.03182 0.03307 0.03387 Eigenvalues --- 0.03415 0.03831 0.05209 0.05605 0.05716 Eigenvalues --- 0.06076 0.06678 0.06746 0.07093 0.07230 Eigenvalues --- 0.07852 0.09418 0.10594 0.10790 0.11426 Eigenvalues --- 0.13083 0.14325 0.16813 0.17036 0.23283 Eigenvalues --- 0.27112 0.27413 0.27995 0.29288 0.30887 Eigenvalues --- 0.31973 0.32089 0.32915 0.34538 0.34746 Eigenvalues --- 0.35676 0.35725 0.38276 0.39060 0.40026 Eigenvalues --- 0.40298 0.41199 0.41783 0.50460 0.57466 Eigenvalues --- 0.67824 1.17749 1.18650 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R15 R7 1 0.46070 0.41184 0.25351 0.21960 0.21822 R14 D12 D15 D33 D2 1 0.18920 0.15290 -0.14124 -0.13831 0.12622 RFO step: Lambda0=1.681893185D-02 Lambda=-1.07123792D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.03577768 RMS(Int)= 0.00139779 Iteration 2 RMS(Cart)= 0.00161014 RMS(Int)= 0.00068420 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00068420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80881 0.00074 0.00000 0.00200 0.00198 2.81079 R2 2.66000 -0.00025 0.00000 0.00051 0.00017 2.66018 R3 2.30832 -0.00014 0.00000 -0.00016 -0.00016 2.30816 R4 2.73948 -0.00061 0.00000 -0.04203 -0.04266 2.69683 R5 2.07113 0.00315 0.00000 -0.00345 -0.00372 2.06741 R6 3.94947 -0.01765 0.00000 0.06344 0.06368 4.01315 R7 4.71361 -0.00747 0.00000 0.04119 0.04065 4.75425 R8 2.80897 0.00059 0.00000 -0.00477 -0.00456 2.80441 R9 2.07013 0.00332 0.00000 -0.00612 -0.00614 2.06399 R10 3.96056 -0.01776 0.00000 0.14760 0.14741 4.10797 R11 4.71998 -0.00740 0.00000 0.10185 0.10139 4.82137 R12 2.65975 -0.00015 0.00000 0.00382 0.00363 2.66338 R13 2.30836 -0.00012 0.00000 0.00001 0.00001 2.30837 R14 4.65137 -0.00958 0.00000 -0.03406 -0.03394 4.61743 R15 4.65969 -0.00958 0.00000 0.01685 0.01694 4.67664 R16 2.70991 -0.00151 0.00000 -0.03729 -0.03722 2.67270 R17 2.08809 0.00170 0.00000 -0.00140 -0.00092 2.08718 R18 2.81677 -0.00004 0.00000 -0.00340 -0.00342 2.81335 R19 2.58113 0.00461 0.00000 0.02206 0.02230 2.60343 R20 2.07743 -0.00008 0.00000 0.00204 0.00204 2.07947 R21 2.70954 -0.00153 0.00000 -0.04252 -0.04236 2.66718 R22 2.07747 -0.00008 0.00000 0.00233 0.00233 2.07979 R23 2.08649 0.00207 0.00000 -0.00283 -0.00238 2.08411 R24 2.81632 -0.00001 0.00000 -0.00630 -0.00571 2.81060 R25 2.12598 -0.00004 0.00000 0.00178 0.00178 2.12777 R26 2.11984 -0.00002 0.00000 0.00054 0.00054 2.12038 R27 2.88221 -0.00163 0.00000 -0.00197 -0.00125 2.88095 R28 2.12603 -0.00006 0.00000 0.00213 0.00213 2.12817 R29 2.11978 0.00000 0.00000 0.00080 0.00080 2.12058 A1 1.91188 0.00017 0.00000 -0.00478 -0.00479 1.90709 A2 2.34904 -0.00022 0.00000 0.00132 0.00133 2.35036 A3 2.02224 0.00006 0.00000 0.00346 0.00347 2.02571 A4 1.85509 -0.00012 0.00000 0.00505 0.00537 1.86046 A5 2.08383 -0.00094 0.00000 0.01447 0.01247 2.09630 A6 1.77537 -0.00173 0.00000 -0.02785 -0.02766 1.74771 A7 1.59558 -0.00142 0.00000 -0.02426 -0.02436 1.57122 A8 2.14112 -0.00076 0.00000 0.02715 0.02614 2.16726 A9 1.86833 0.00155 0.00000 0.01008 0.00950 1.87783 A10 2.32260 0.00243 0.00000 0.00607 0.00570 2.32831 A11 1.40531 0.00123 0.00000 -0.04753 -0.04664 1.35867 A12 1.85440 -0.00001 0.00000 0.00964 0.00923 1.86363 A13 2.14346 -0.00088 0.00000 0.03546 0.03348 2.17694 A14 1.86556 0.00157 0.00000 -0.00242 -0.00303 1.86253 A15 2.31890 0.00253 0.00000 -0.01249 -0.01278 2.30613 A16 2.08362 -0.00091 0.00000 0.02201 0.01862 2.10225 A17 1.77663 -0.00179 0.00000 -0.03281 -0.03230 1.74433 A18 1.59733 -0.00153 0.00000 -0.02714 -0.02721 1.57011 A19 1.40506 0.00122 0.00000 -0.05473 -0.05340 1.35166 A20 1.91233 0.00013 0.00000 -0.00558 -0.00524 1.90708 A21 2.34832 -0.00012 0.00000 0.00461 0.00444 2.35276 A22 2.02251 0.00000 0.00000 0.00097 0.00080 2.02332 A23 1.89107 -0.00017 0.00000 -0.00432 -0.00458 1.88649 A24 1.69514 0.00080 0.00000 -0.00335 -0.00179 1.69335 A25 1.80901 -0.00446 0.00000 -0.07200 -0.07182 1.73720 A26 2.15111 0.00238 0.00000 0.00200 0.00289 2.15400 A27 1.43114 0.00235 0.00000 -0.01367 -0.01340 1.41774 A28 1.60812 -0.00482 0.00000 -0.07351 -0.07297 1.53515 A29 2.08067 0.00016 0.00000 0.00672 0.00599 2.08666 A30 2.03536 0.00148 0.00000 0.03457 0.03223 2.06759 A31 2.02682 -0.00201 0.00000 0.00448 0.00345 2.03028 A32 2.04331 -0.00048 0.00000 0.01266 0.01190 2.05522 A33 2.09576 0.00010 0.00000 0.00273 0.00287 2.09863 A34 2.13765 0.00041 0.00000 -0.01901 -0.01884 2.11881 A35 2.04342 -0.00050 0.00000 0.01341 0.01275 2.05616 A36 2.13767 0.00040 0.00000 -0.01997 -0.01976 2.11791 A37 2.09546 0.00013 0.00000 0.00326 0.00333 2.09879 A38 1.69425 0.00080 0.00000 -0.01728 -0.01579 1.67845 A39 1.80800 -0.00446 0.00000 -0.08773 -0.08700 1.72100 A40 2.14908 0.00243 0.00000 -0.01682 -0.01640 2.13269 A41 1.43011 0.00234 0.00000 -0.01651 -0.01567 1.41444 A42 1.60831 -0.00488 0.00000 -0.08747 -0.08659 1.52172 A43 2.08083 0.00020 0.00000 0.01480 0.01271 2.09354 A44 2.03540 0.00146 0.00000 0.04059 0.03728 2.07269 A45 2.02850 -0.00202 0.00000 0.01087 0.00788 2.03638 A46 1.88199 -0.00014 0.00000 -0.00288 -0.00253 1.87946 A47 1.91731 -0.00012 0.00000 -0.00078 -0.00040 1.91690 A48 1.96574 0.00044 0.00000 0.01054 0.00928 1.97501 A49 1.86799 0.00004 0.00000 -0.00335 -0.00356 1.86443 A50 1.90465 -0.00093 0.00000 -0.00560 -0.00535 1.89929 A51 1.92309 0.00065 0.00000 0.00122 0.00172 1.92482 A52 1.96511 0.00052 0.00000 0.01036 0.00974 1.97485 A53 1.88177 -0.00014 0.00000 -0.00269 -0.00247 1.87930 A54 1.91812 -0.00018 0.00000 -0.00097 -0.00086 1.91726 A55 1.90526 -0.00098 0.00000 -0.00537 -0.00532 1.89995 A56 1.92244 0.00068 0.00000 0.00172 0.00202 1.92446 A57 1.86810 0.00005 0.00000 -0.00392 -0.00403 1.86408 D1 0.00251 0.00068 0.00000 0.00478 0.00473 0.00724 D2 2.51784 -0.00200 0.00000 0.07678 0.07694 2.59478 D3 -1.95004 -0.00029 0.00000 0.00309 0.00354 -1.94651 D4 -2.37063 -0.00132 0.00000 0.00725 0.00742 -2.36321 D5 3.13665 0.00121 0.00000 0.00423 0.00406 3.14071 D6 -0.63121 -0.00146 0.00000 0.07624 0.07627 -0.55494 D7 1.18409 0.00024 0.00000 0.00255 0.00287 1.18696 D8 0.76351 -0.00078 0.00000 0.00670 0.00675 0.77026 D9 -0.00400 -0.00110 0.00000 -0.00248 -0.00227 -0.00628 D10 -3.13969 -0.00152 0.00000 -0.00205 -0.00174 -3.14144 D11 -0.00011 -0.00001 0.00000 -0.00499 -0.00510 -0.00521 D12 2.49131 -0.00281 0.00000 0.09536 0.09608 2.58739 D13 -1.88711 0.00137 0.00000 0.02878 0.02852 -1.85859 D14 -1.88420 0.00075 0.00000 0.03281 0.03297 -1.85123 D15 -2.48981 0.00284 0.00000 -0.07389 -0.07446 -2.56427 D16 0.00161 0.00004 0.00000 0.02647 0.02672 0.02833 D17 1.90637 0.00422 0.00000 -0.04011 -0.04083 1.86554 D18 1.90929 0.00360 0.00000 -0.03608 -0.03639 1.87290 D19 1.88691 -0.00138 0.00000 -0.03003 -0.03007 1.85684 D20 -1.90486 -0.00418 0.00000 0.07032 0.07111 -1.83375 D21 -0.00010 0.00000 0.00000 0.00374 0.00356 0.00346 D22 0.00282 -0.00062 0.00000 0.00777 0.00800 0.01082 D23 1.88437 -0.00078 0.00000 -0.03221 -0.03240 1.85197 D24 -1.90740 -0.00359 0.00000 0.06814 0.06878 -1.83862 D25 -0.00264 0.00059 0.00000 0.00156 0.00123 -0.00141 D26 0.00028 -0.00002 0.00000 0.00559 0.00567 0.00595 D27 0.91562 0.00002 0.00000 0.00542 0.00529 0.92090 D28 3.00423 0.00061 0.00000 0.02082 0.01989 3.02412 D29 -1.02692 0.00033 0.00000 0.00783 0.00760 -1.01932 D30 1.06169 0.00093 0.00000 0.02323 0.02221 1.08390 D31 -0.00233 -0.00066 0.00000 0.00370 0.00391 0.00158 D32 -3.13537 -0.00126 0.00000 0.00447 0.00474 -3.13063 D33 -2.52045 0.00203 0.00000 -0.09874 -0.09887 -2.61932 D34 0.62970 0.00143 0.00000 -0.09796 -0.09804 0.53165 D35 1.94745 0.00034 0.00000 -0.00869 -0.00913 1.93833 D36 -1.18559 -0.00026 0.00000 -0.00792 -0.00830 -1.19389 D37 2.36730 0.00143 0.00000 -0.01880 -0.01889 2.34841 D38 -0.76574 0.00083 0.00000 -0.01803 -0.01806 -0.78380 D39 1.02666 -0.00031 0.00000 -0.01435 -0.01380 1.01286 D40 -1.06140 -0.00090 0.00000 -0.02701 -0.02679 -1.08819 D41 -0.91468 -0.00011 0.00000 -0.01077 -0.01007 -0.92474 D42 -3.00274 -0.00070 0.00000 -0.02343 -0.02305 -3.02579 D43 0.00394 0.00109 0.00000 -0.00075 -0.00097 0.00297 D44 3.13876 0.00157 0.00000 -0.00133 -0.00159 3.13716 D45 1.16784 -0.00219 0.00000 0.00337 0.00351 1.17135 D46 -1.85486 -0.00246 0.00000 0.03786 0.03786 -1.81700 D47 1.22111 -0.00162 0.00000 0.00522 0.00499 1.22610 D48 -1.80158 -0.00188 0.00000 0.03972 0.03934 -1.76224 D49 2.96873 0.00338 0.00000 -0.00710 -0.00693 2.96180 D50 -0.05396 0.00311 0.00000 0.02739 0.02742 -0.02654 D51 -0.73781 0.00207 0.00000 0.07819 0.07885 -0.65896 D52 2.52268 0.00180 0.00000 0.11268 0.11320 2.63588 D53 3.04894 0.00048 0.00000 -0.04139 -0.04098 3.00796 D54 1.01899 0.00057 0.00000 -0.03536 -0.03511 0.98388 D55 -1.13174 -0.00049 0.00000 -0.04379 -0.04365 -1.17539 D56 2.63190 -0.00090 0.00000 -0.04253 -0.04264 2.58926 D57 0.60195 -0.00081 0.00000 -0.03650 -0.03677 0.56518 D58 -1.54879 -0.00187 0.00000 -0.04493 -0.04530 -1.59409 D59 -1.39582 -0.00061 0.00000 -0.07411 -0.07442 -1.47024 D60 2.85741 -0.00052 0.00000 -0.06808 -0.06855 2.78887 D61 0.70668 -0.00159 0.00000 -0.07651 -0.07708 0.62960 D62 1.19838 -0.00122 0.00000 0.00886 0.00906 1.20744 D63 -0.83158 -0.00113 0.00000 0.01489 0.01494 -0.81664 D64 -2.98231 -0.00219 0.00000 0.00646 0.00640 -2.97591 D65 -0.00124 0.00004 0.00000 0.00754 0.00721 0.00597 D66 -3.01912 -0.00027 0.00000 0.03775 0.03709 -2.98203 D67 3.01837 0.00029 0.00000 -0.02618 -0.02594 2.99244 D68 0.00049 -0.00003 0.00000 0.00404 0.00395 0.00444 D69 -1.16390 0.00211 0.00000 0.00906 0.00904 -1.15486 D70 -1.21753 0.00158 0.00000 0.01256 0.01263 -1.20490 D71 -2.96247 -0.00345 0.00000 0.03549 0.03580 -2.92668 D72 0.74008 -0.00216 0.00000 -0.09019 -0.09105 0.64904 D73 1.85713 0.00244 0.00000 -0.02214 -0.02223 1.83490 D74 1.80350 0.00191 0.00000 -0.01864 -0.01864 1.78486 D75 0.05855 -0.00312 0.00000 0.00429 0.00452 0.06308 D76 -2.52207 -0.00183 0.00000 -0.12139 -0.12232 -2.64440 D77 1.12929 0.00051 0.00000 0.02925 0.02889 1.15819 D78 -3.05116 -0.00048 0.00000 0.02715 0.02660 -3.02455 D79 -1.02076 -0.00059 0.00000 0.02044 0.01997 -1.00078 D80 1.54567 0.00191 0.00000 0.02437 0.02459 1.57026 D81 -2.63478 0.00091 0.00000 0.02227 0.02230 -2.61248 D82 -0.60438 0.00080 0.00000 0.01556 0.01567 -0.58871 D83 -0.70750 0.00161 0.00000 0.08535 0.08637 -0.62113 D84 1.39523 0.00061 0.00000 0.08325 0.08408 1.47932 D85 -2.85755 0.00050 0.00000 0.07654 0.07746 -2.78010 D86 2.97810 0.00218 0.00000 -0.03742 -0.03753 2.94056 D87 -1.20235 0.00118 0.00000 -0.03952 -0.03982 -1.24218 D88 0.82805 0.00107 0.00000 -0.04623 -0.04645 0.78160 D89 0.00008 0.00000 0.00000 -0.00490 -0.00481 -0.00473 D90 -2.08910 0.00051 0.00000 -0.00448 -0.00428 -2.09338 D91 2.14771 0.00063 0.00000 0.00245 0.00256 2.15027 D92 2.08952 -0.00052 0.00000 -0.00559 -0.00575 2.08376 D93 0.00034 -0.00001 0.00000 -0.00517 -0.00522 -0.00488 D94 -2.04604 0.00011 0.00000 0.00176 0.00162 -2.04441 D95 -2.14742 -0.00064 0.00000 -0.01226 -0.01223 -2.15965 D96 2.04659 -0.00013 0.00000 -0.01184 -0.01170 2.03489 D97 0.00021 -0.00001 0.00000 -0.00491 -0.00486 -0.00465 Item Value Threshold Converged? Maximum Force 0.017757 0.000450 NO RMS Force 0.002747 0.000300 NO Maximum Displacement 0.174130 0.001800 NO RMS Displacement 0.036092 0.001200 NO Predicted change in Energy= 3.213218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449957 -1.144023 -0.231279 2 6 0 0.270897 -0.718788 -1.032132 3 6 0 0.279218 0.708240 -1.043739 4 6 0 1.455297 1.136276 -0.246264 5 1 0 -0.080657 -1.338061 -1.862677 6 1 0 -0.085585 1.325938 -1.867333 7 8 0 2.134840 -0.003444 0.228776 8 8 0 1.919629 -2.221887 0.099628 9 8 0 1.930305 2.214439 0.076364 10 6 0 -1.299363 -1.341038 0.255136 11 6 0 -0.837867 -0.685399 1.420250 12 6 0 -0.847381 0.692226 1.427604 13 6 0 -1.323684 1.353581 0.275289 14 1 0 -1.148006 -2.429690 0.146425 15 1 0 -0.353688 -1.259678 2.224411 16 1 0 -0.367197 1.263793 2.236310 17 1 0 -1.161936 2.438024 0.156406 18 6 0 -2.460368 -0.759865 -0.473365 19 1 0 -3.398519 -1.132875 0.025166 20 1 0 -2.478606 -1.142992 -1.527829 21 6 0 -2.471568 0.764604 -0.464678 22 1 0 -3.417463 1.118857 0.033381 23 1 0 -2.490634 1.159118 -1.515035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487405 0.000000 3 C 2.337007 1.427100 0.000000 4 C 2.280354 2.337018 1.484029 0.000000 5 H 2.245415 1.094026 2.233275 3.330809 0.000000 6 H 3.336955 2.237308 1.092217 2.244583 2.664008 7 O 1.407706 2.361332 2.359899 1.409398 3.326230 8 O 1.221426 2.501700 3.547377 3.407712 2.938185 9 O 3.406559 3.547706 2.499871 1.221539 4.519304 10 C 2.798960 2.123669 2.894570 3.738534 2.443437 11 C 2.858675 2.691588 3.043247 3.369624 3.431755 12 C 3.376605 3.048246 2.716067 2.881205 3.941557 13 C 3.766659 2.923482 2.173843 2.835837 3.655263 14 H 2.923185 2.515842 3.646925 4.432550 2.523366 15 H 3.049086 3.359723 3.867051 3.888092 4.096947 16 H 3.897258 3.875629 3.388984 3.082356 4.863480 17 H 4.450095 3.664846 2.551357 2.950695 4.416410 18 C 3.936600 2.788138 3.160062 4.356531 2.815585 19 H 4.855266 3.841088 4.249472 5.364909 3.822860 20 H 4.136986 2.825851 3.356635 4.723671 2.429061 21 C 4.367572 3.169159 2.811638 3.950457 3.477363 22 H 5.374239 4.256319 3.872240 4.880809 4.556946 23 H 4.741386 3.374282 2.845609 4.144958 3.487799 6 7 8 9 10 6 H 0.000000 7 O 3.330348 0.000000 8 O 4.525138 2.232595 0.000000 9 O 2.937891 2.232503 4.436399 0.000000 10 C 3.618134 3.685594 3.340956 4.806676 0.000000 11 C 3.926781 3.274395 3.421786 4.228223 1.414330 12 C 3.440717 3.288585 4.232247 3.443621 2.390215 13 C 2.474769 3.715517 4.830518 3.371808 2.694804 14 H 4.391890 4.082956 3.075022 5.572149 1.104486 15 H 4.847645 3.428332 3.257073 4.679768 2.186084 16 H 4.113764 3.449097 4.684543 3.293572 3.402811 17 H 2.547702 4.103016 5.586953 3.101347 3.782849 18 C 3.454464 4.709683 4.652978 5.331670 1.488761 19 H 4.539036 5.651118 5.429014 6.293131 2.121950 20 H 3.455059 5.066371 4.812183 5.769253 2.146812 21 C 2.824084 4.721205 5.340429 4.665966 2.515139 22 H 3.841485 5.667964 6.296786 5.459009 3.253706 23 H 2.436433 5.078133 5.786946 4.815699 3.286854 11 12 13 14 15 11 C 0.000000 12 C 1.377677 0.000000 13 C 2.388388 1.411412 0.000000 14 H 2.182056 3.387942 3.789539 0.000000 15 H 1.100409 2.165309 3.401337 2.513543 0.000000 16 H 2.164910 1.100578 2.183697 4.314985 2.523535 17 H 3.384981 2.182362 1.102866 4.867744 4.313110 18 C 2.494761 2.885130 2.513800 2.212407 3.459178 19 H 2.950158 3.436004 3.248071 2.600238 3.758158 20 H 3.404789 3.842330 3.289066 2.495839 4.313722 21 C 2.885211 2.494785 1.487308 3.511235 3.976724 22 H 3.439922 2.954859 2.120738 4.213716 4.454746 23 H 3.840544 3.402557 2.145891 4.176438 4.939693 16 17 18 19 20 16 H 0.000000 17 H 2.517227 0.000000 18 C 3.977298 3.508424 0.000000 19 H 4.452201 4.215549 1.125965 0.000000 20 H 4.941599 4.170605 1.122057 1.805030 0.000000 21 C 3.460189 2.213869 1.524535 2.167859 2.183863 22 H 3.765372 2.615863 2.168506 2.251827 2.904270 23 H 4.311906 2.488927 2.183687 2.906838 2.302176 21 22 23 21 C 0.000000 22 H 1.126178 0.000000 23 H 1.122165 1.805056 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 1.475571 -1.134888 -0.239807 2 6 0 0.293908 -0.715132 -1.039713 3 6 0 0.294217 0.711936 -1.049280 4 6 0 1.468110 1.145424 -0.251528 5 1 0 -0.054409 -1.335180 -1.871043 6 1 0 -0.074288 1.328754 -1.871884 7 8 0 2.154178 0.008858 0.221685 8 8 0 1.951382 -2.210570 0.089422 9 8 0 1.937155 2.225774 0.072506 10 6 0 -1.272457 -1.348025 0.247111 11 6 0 -0.814305 -0.691474 1.413031 12 6 0 -0.831549 0.686064 1.422359 13 6 0 -1.311893 1.346383 0.271129 14 1 0 -1.115024 -2.435654 0.136798 15 1 0 -0.326675 -1.264176 2.216230 16 1 0 -0.354342 1.259160 2.231746 17 1 0 -1.156269 2.431886 0.153752 18 6 0 -2.436919 -0.772337 -0.480226 19 1 0 -3.372815 -1.151319 0.018039 20 1 0 -2.453317 -1.154051 -1.535231 21 6 0 -2.456671 0.752032 -0.469353 22 1 0 -3.404394 1.100258 0.029483 23 1 0 -2.478260 1.147934 -1.519139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659292 0.8537823 0.6478927 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2916190958 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503061926842E-01 A.U. after 14 cycles Convg = 0.9292D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966330 -0.001162656 0.001182181 2 6 -0.012397421 0.000560910 0.006421615 3 6 -0.013228821 -0.000472781 0.007991149 4 6 0.000760051 0.001428680 0.001367544 5 1 -0.001264523 -0.000437251 0.001099051 6 1 -0.001530087 0.000498437 0.000954101 7 8 0.000111433 -0.000006729 -0.000099813 8 8 0.000014822 0.000348902 -0.000586422 9 8 0.000095107 -0.000376886 -0.000619547 10 6 0.013050921 0.001954979 -0.002652993 11 6 -0.001826713 -0.009320700 -0.003167815 12 6 -0.001427717 0.009312898 -0.002888075 13 6 0.014093397 -0.002963358 -0.004076828 14 1 -0.000212029 0.001332201 0.000649902 15 1 0.000110244 -0.000031192 -0.000163888 16 1 0.000115035 -0.000003089 -0.000164199 17 1 -0.000381417 -0.000739522 0.000803113 18 6 0.001087449 0.001325627 -0.002342936 19 1 0.000152626 -0.000508695 -0.000387008 20 1 0.000101898 0.000565500 -0.000172557 21 6 0.001323688 -0.001300449 -0.002592697 22 1 0.000188969 0.000514742 -0.000384959 23 1 0.000096757 -0.000519568 -0.000168920 ------------------------------------------------------------------- Cartesian Forces: Max 0.014093397 RMS 0.003949678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008254170 RMS 0.001486910 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04231 0.00071 0.00121 0.00150 0.00713 Eigenvalues --- 0.00814 0.01003 0.01240 0.01286 0.01405 Eigenvalues --- 0.01512 0.01710 0.02141 0.02259 0.02333 Eigenvalues --- 0.02678 0.02951 0.03178 0.03306 0.03407 Eigenvalues --- 0.03448 0.03824 0.05194 0.05543 0.05644 Eigenvalues --- 0.06040 0.06602 0.06652 0.07085 0.07167 Eigenvalues --- 0.07795 0.09409 0.10567 0.10751 0.11371 Eigenvalues --- 0.12986 0.14307 0.16806 0.16960 0.23217 Eigenvalues --- 0.27052 0.27388 0.27896 0.29239 0.30846 Eigenvalues --- 0.31972 0.32088 0.32873 0.34532 0.34722 Eigenvalues --- 0.35671 0.35700 0.38205 0.39012 0.40021 Eigenvalues --- 0.40273 0.41080 0.41735 0.50259 0.57440 Eigenvalues --- 0.67671 1.17749 1.18647 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 R15 1 0.43872 0.42026 0.24545 0.22728 0.19299 R14 D12 D15 D33 D2 1 0.18155 0.15582 -0.14803 -0.13886 0.13332 RFO step: Lambda0=2.760788645D-03 Lambda=-4.61495125D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.04347701 RMS(Int)= 0.00147237 Iteration 2 RMS(Cart)= 0.00167702 RMS(Int)= 0.00054857 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00054857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81079 0.00136 0.00000 0.00015 0.00032 2.81110 R2 2.66018 0.00001 0.00000 0.00365 0.00357 2.66374 R3 2.30816 -0.00046 0.00000 -0.00108 -0.00108 2.30709 R4 2.69683 -0.00172 0.00000 -0.03980 -0.04027 2.65656 R5 2.06741 0.00161 0.00000 -0.00499 -0.00480 2.06261 R6 4.01315 -0.00767 0.00000 0.11250 0.11235 4.12550 R7 4.75425 -0.00313 0.00000 0.09129 0.09106 4.84532 R8 2.80441 0.00139 0.00000 0.00850 0.00844 2.81285 R9 2.06399 0.00189 0.00000 0.00157 0.00117 2.06516 R10 4.10797 -0.00825 0.00000 -0.02663 -0.02632 4.08165 R11 4.82137 -0.00330 0.00000 0.00107 0.00066 4.82202 R12 2.66338 0.00000 0.00000 -0.00055 -0.00077 2.66260 R13 2.30837 -0.00046 0.00000 -0.00139 -0.00139 2.30698 R14 4.61743 -0.00483 0.00000 -0.03375 -0.03386 4.58357 R15 4.67664 -0.00520 0.00000 -0.12355 -0.12350 4.55313 R16 2.67270 -0.00399 0.00000 -0.04553 -0.04542 2.62727 R17 2.08718 -0.00008 0.00000 -0.00482 -0.00450 2.08268 R18 2.81335 0.00061 0.00000 -0.00039 0.00028 2.81363 R19 2.60343 0.00778 0.00000 0.03154 0.03166 2.63509 R20 2.07947 -0.00005 0.00000 0.00148 0.00148 2.08095 R21 2.66718 -0.00370 0.00000 -0.03692 -0.03692 2.63026 R22 2.07979 -0.00007 0.00000 0.00081 0.00081 2.08060 R23 2.08411 0.00041 0.00000 0.00312 0.00356 2.08768 R24 2.81060 0.00060 0.00000 0.00420 0.00396 2.81456 R25 2.12777 -0.00013 0.00000 0.00044 0.00044 2.12820 R26 2.12038 -0.00003 0.00000 0.00101 0.00101 2.12139 R27 2.88095 -0.00069 0.00000 -0.00139 -0.00085 2.88010 R28 2.12817 -0.00017 0.00000 -0.00012 -0.00012 2.12805 R29 2.12058 -0.00003 0.00000 0.00064 0.00064 2.12123 A1 1.90709 0.00001 0.00000 -0.00490 -0.00466 1.90243 A2 2.35036 -0.00014 0.00000 0.00296 0.00282 2.35318 A3 2.02571 0.00013 0.00000 0.00200 0.00186 2.02757 A4 1.86046 0.00007 0.00000 0.00810 0.00770 1.86816 A5 2.09630 -0.00052 0.00000 0.01007 0.00710 2.10340 A6 1.74771 -0.00082 0.00000 -0.00954 -0.00909 1.73862 A7 1.57122 -0.00066 0.00000 -0.00696 -0.00686 1.56436 A8 2.16726 -0.00012 0.00000 0.03759 0.03582 2.20308 A9 1.87783 0.00097 0.00000 -0.00689 -0.00741 1.87042 A10 2.32831 0.00114 0.00000 -0.01705 -0.01725 2.31106 A11 1.35867 0.00021 0.00000 -0.06405 -0.06314 1.29553 A12 1.86363 0.00017 0.00000 0.00517 0.00550 1.86913 A13 2.17694 -0.00032 0.00000 0.01833 0.01783 2.19477 A14 1.86253 0.00109 0.00000 0.01912 0.01864 1.88117 A15 2.30613 0.00139 0.00000 0.01887 0.01846 2.32459 A16 2.10225 -0.00044 0.00000 0.00559 0.00426 2.10651 A17 1.74433 -0.00089 0.00000 -0.01235 -0.01249 1.73184 A18 1.57011 -0.00083 0.00000 -0.01960 -0.01958 1.55053 A19 1.35166 0.00026 0.00000 -0.04752 -0.04692 1.30473 A20 1.90708 -0.00006 0.00000 -0.00562 -0.00573 1.90135 A21 2.35276 -0.00004 0.00000 0.00050 0.00052 2.35328 A22 2.02332 0.00011 0.00000 0.00521 0.00523 2.02855 A23 1.88649 -0.00019 0.00000 -0.00270 -0.00285 1.88364 A24 1.69335 0.00039 0.00000 -0.00585 -0.00480 1.68855 A25 1.73720 -0.00257 0.00000 -0.09220 -0.09175 1.64545 A26 2.15400 0.00125 0.00000 -0.00121 -0.00146 2.15254 A27 1.41774 0.00117 0.00000 -0.00785 -0.00728 1.41046 A28 1.53515 -0.00269 0.00000 -0.09167 -0.09050 1.44465 A29 2.08666 -0.00021 0.00000 0.00793 0.00657 2.09323 A30 2.06759 0.00092 0.00000 0.03345 0.03117 2.09876 A31 2.03028 -0.00072 0.00000 0.00579 0.00356 2.03383 A32 2.05522 -0.00051 0.00000 0.00915 0.00862 2.06383 A33 2.09863 0.00015 0.00000 0.00683 0.00678 2.10541 A34 2.11881 0.00035 0.00000 -0.01999 -0.01980 2.09902 A35 2.05616 -0.00059 0.00000 0.00731 0.00672 2.06289 A36 2.11791 0.00038 0.00000 -0.01798 -0.01786 2.10005 A37 2.09879 0.00022 0.00000 0.00721 0.00743 2.10622 A38 1.67845 0.00044 0.00000 0.01835 0.01948 1.69793 A39 1.72100 -0.00247 0.00000 -0.07234 -0.07261 1.64840 A40 2.13269 0.00140 0.00000 0.03358 0.03427 2.16696 A41 1.41444 0.00125 0.00000 0.00812 0.00803 1.42248 A42 1.52172 -0.00274 0.00000 -0.08485 -0.08475 1.43698 A43 2.09354 -0.00016 0.00000 -0.00218 -0.00232 2.09123 A44 2.07269 0.00083 0.00000 0.02469 0.02371 2.09639 A45 2.03638 -0.00077 0.00000 -0.00583 -0.00568 2.03071 A46 1.87946 -0.00026 0.00000 -0.00143 -0.00140 1.87806 A47 1.91690 0.00014 0.00000 0.00097 0.00108 1.91798 A48 1.97501 0.00031 0.00000 0.00535 0.00510 1.98011 A49 1.86443 0.00001 0.00000 -0.00427 -0.00430 1.86012 A50 1.89929 -0.00022 0.00000 0.00378 0.00382 1.90312 A51 1.92482 -0.00002 0.00000 -0.00484 -0.00474 1.92007 A52 1.97485 0.00038 0.00000 0.00698 0.00575 1.98060 A53 1.87930 -0.00022 0.00000 -0.00029 0.00008 1.87938 A54 1.91726 0.00004 0.00000 -0.00159 -0.00123 1.91603 A55 1.89995 -0.00033 0.00000 0.00009 0.00036 1.90031 A56 1.92446 0.00007 0.00000 -0.00184 -0.00137 1.92310 A57 1.86408 0.00002 0.00000 -0.00392 -0.00412 1.85996 D1 0.00724 0.00028 0.00000 -0.00786 -0.00802 -0.00078 D2 2.59478 -0.00063 0.00000 0.09142 0.09075 2.68553 D3 -1.94651 -0.00047 0.00000 0.00087 0.00127 -1.94524 D4 -2.36321 -0.00069 0.00000 0.01118 0.01135 -2.35186 D5 3.14071 0.00070 0.00000 0.00250 0.00242 -3.14006 D6 -0.55494 -0.00021 0.00000 0.10178 0.10118 -0.45376 D7 1.18696 -0.00005 0.00000 0.01123 0.01170 1.19866 D8 0.77026 -0.00028 0.00000 0.02154 0.02178 0.79204 D9 -0.00628 -0.00048 0.00000 0.00021 0.00030 -0.00598 D10 -3.14144 -0.00081 0.00000 -0.00800 -0.00796 3.13379 D11 -0.00521 0.00003 0.00000 0.01191 0.01203 0.00682 D12 2.58739 -0.00115 0.00000 0.06444 0.06489 2.65227 D13 -1.85859 0.00051 0.00000 0.01599 0.01623 -1.84236 D14 -1.85123 0.00027 0.00000 0.02457 0.02466 -1.82657 D15 -2.56427 0.00114 0.00000 -0.08083 -0.08167 -2.64594 D16 0.02833 -0.00004 0.00000 -0.02830 -0.02882 -0.00048 D17 1.86554 0.00162 0.00000 -0.07675 -0.07747 1.78807 D18 1.87290 0.00138 0.00000 -0.06817 -0.06904 1.80386 D19 1.85684 -0.00048 0.00000 0.00179 0.00200 1.85884 D20 -1.83375 -0.00166 0.00000 0.05432 0.05485 -1.77890 D21 0.00346 0.00000 0.00000 0.00587 0.00620 0.00965 D22 0.01082 -0.00024 0.00000 0.01445 0.01463 0.02545 D23 1.85197 -0.00022 0.00000 0.00015 -0.00008 1.85189 D24 -1.83862 -0.00139 0.00000 0.05268 0.05277 -1.78585 D25 -0.00141 0.00027 0.00000 0.00423 0.00412 0.00270 D26 0.00595 0.00003 0.00000 0.01281 0.01255 0.01850 D27 0.92090 -0.00006 0.00000 0.01178 0.01109 0.93199 D28 3.02412 0.00038 0.00000 0.02278 0.02265 3.04677 D29 -1.01932 -0.00010 0.00000 0.00898 0.00863 -1.01069 D30 1.08390 0.00034 0.00000 0.01997 0.02019 1.10409 D31 0.00158 -0.00032 0.00000 -0.01232 -0.01233 -0.01075 D32 -3.13063 -0.00085 0.00000 -0.02576 -0.02558 3.12697 D33 -2.61932 0.00076 0.00000 -0.06697 -0.06707 -2.68639 D34 0.53165 0.00023 0.00000 -0.08041 -0.08032 0.45133 D35 1.93833 0.00058 0.00000 0.00522 0.00469 1.94302 D36 -1.19389 0.00005 0.00000 -0.00822 -0.00856 -1.20245 D37 2.34841 0.00089 0.00000 0.00141 0.00107 2.34948 D38 -0.78380 0.00036 0.00000 -0.01203 -0.01218 -0.79599 D39 1.01286 0.00007 0.00000 -0.01878 -0.01875 0.99411 D40 -1.08819 -0.00037 0.00000 -0.03321 -0.03216 -1.12035 D41 -0.92474 -0.00011 0.00000 -0.02539 -0.02539 -0.95013 D42 -3.02579 -0.00055 0.00000 -0.03982 -0.03880 -3.06459 D43 0.00297 0.00050 0.00000 0.00742 0.00725 0.01022 D44 3.13716 0.00091 0.00000 0.01800 0.01771 -3.12831 D45 1.17135 -0.00137 0.00000 -0.02574 -0.02598 1.14537 D46 -1.81700 -0.00136 0.00000 0.00507 0.00510 -1.81190 D47 1.22610 -0.00092 0.00000 -0.02665 -0.02652 1.19958 D48 -1.76224 -0.00091 0.00000 0.00416 0.00455 -1.75769 D49 2.96180 0.00138 0.00000 -0.03225 -0.03257 2.92923 D50 -0.02654 0.00139 0.00000 -0.00144 -0.00150 -0.02804 D51 -0.65896 0.00115 0.00000 0.07649 0.07697 -0.58199 D52 2.63588 0.00116 0.00000 0.10730 0.10804 2.74392 D53 3.00796 0.00026 0.00000 -0.03109 -0.03045 2.97751 D54 0.98388 0.00031 0.00000 -0.02575 -0.02513 0.95874 D55 -1.17539 0.00001 0.00000 -0.02402 -0.02344 -1.19882 D56 2.58926 -0.00060 0.00000 -0.03382 -0.03391 2.55535 D57 0.56518 -0.00055 0.00000 -0.02847 -0.02859 0.53659 D58 -1.59409 -0.00086 0.00000 -0.02675 -0.02689 -1.62098 D59 -1.47024 -0.00053 0.00000 -0.08297 -0.08366 -1.55390 D60 2.78887 -0.00048 0.00000 -0.07762 -0.07835 2.71052 D61 0.62960 -0.00079 0.00000 -0.07590 -0.07665 0.55295 D62 1.20744 -0.00064 0.00000 0.02256 0.02276 1.23020 D63 -0.81664 -0.00059 0.00000 0.02791 0.02807 -0.78857 D64 -2.97591 -0.00089 0.00000 0.02963 0.02977 -2.94614 D65 0.00597 0.00003 0.00000 -0.00609 -0.00546 0.00051 D66 -2.98203 -0.00003 0.00000 0.01878 0.01893 -2.96310 D67 2.99244 0.00000 0.00000 -0.03475 -0.03396 2.95848 D68 0.00444 -0.00007 0.00000 -0.00988 -0.00957 -0.00513 D69 -1.15486 0.00120 0.00000 0.00241 0.00235 -1.15251 D70 -1.20490 0.00089 0.00000 0.00834 0.00896 -1.19594 D71 -2.92668 -0.00166 0.00000 -0.02394 -0.02414 -2.95082 D72 0.64904 -0.00122 0.00000 -0.06515 -0.06551 0.58353 D73 1.83490 0.00128 0.00000 -0.02450 -0.02445 1.81044 D74 1.78486 0.00097 0.00000 -0.01857 -0.01784 1.76702 D75 0.06308 -0.00158 0.00000 -0.05085 -0.05094 0.01214 D76 -2.64440 -0.00114 0.00000 -0.09206 -0.09231 -2.73671 D77 1.15819 0.00009 0.00000 0.04529 0.04491 1.20310 D78 -3.02455 -0.00024 0.00000 0.04953 0.04900 -2.97556 D79 -1.00078 -0.00031 0.00000 0.04387 0.04349 -0.95729 D80 1.57026 0.00099 0.00000 0.05381 0.05438 1.62464 D81 -2.61248 0.00067 0.00000 0.05805 0.05847 -2.55401 D82 -0.58871 0.00059 0.00000 0.05239 0.05296 -0.53574 D83 -0.62113 0.00081 0.00000 0.05998 0.06011 -0.56102 D84 1.47932 0.00049 0.00000 0.06422 0.06419 1.54351 D85 -2.78010 0.00041 0.00000 0.05856 0.05869 -2.72141 D86 2.94056 0.00110 0.00000 0.01952 0.01963 2.96019 D87 -1.24218 0.00077 0.00000 0.02376 0.02371 -1.21847 D88 0.78160 0.00069 0.00000 0.01811 0.01821 0.79980 D89 -0.00473 0.00004 0.00000 0.01031 0.01032 0.00559 D90 -2.09338 0.00030 0.00000 0.00616 0.00630 -2.08708 D91 2.15027 0.00042 0.00000 0.01190 0.01185 2.16212 D92 2.08376 -0.00023 0.00000 0.01450 0.01448 2.09824 D93 -0.00488 0.00002 0.00000 0.01036 0.01045 0.00557 D94 -2.04441 0.00015 0.00000 0.01609 0.01600 -2.02841 D95 -2.15965 -0.00036 0.00000 0.00881 0.00882 -2.15084 D96 2.03489 -0.00010 0.00000 0.00467 0.00479 2.03968 D97 -0.00465 0.00002 0.00000 0.01040 0.01034 0.00569 Item Value Threshold Converged? Maximum Force 0.008254 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.221145 0.001800 NO RMS Displacement 0.044009 0.001200 NO Predicted change in Energy=-1.288195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440152 -1.132904 -0.256736 2 6 0 0.248305 -0.704794 -1.037180 3 6 0 0.239199 0.700967 -1.037257 4 6 0 1.431069 1.146250 -0.264739 5 1 0 -0.170513 -1.352619 -1.809353 6 1 0 -0.190644 1.336657 -1.815344 7 8 0 2.126643 0.011408 0.197390 8 8 0 1.923721 -2.209827 0.054536 9 8 0 1.908118 2.229789 0.033131 10 6 0 -1.331008 -1.359342 0.320520 11 6 0 -0.856736 -0.703573 1.450983 12 6 0 -0.847004 0.690822 1.449707 13 6 0 -1.313442 1.350673 0.316416 14 1 0 -1.168977 -2.443334 0.205013 15 1 0 -0.341606 -1.261449 2.248505 16 1 0 -0.328618 1.243836 2.248247 17 1 0 -1.153207 2.438465 0.209140 18 6 0 -2.428218 -0.760955 -0.488748 19 1 0 -3.404422 -1.124025 -0.060348 20 1 0 -2.378503 -1.144604 -1.542577 21 6 0 -2.420950 0.763113 -0.487644 22 1 0 -3.392131 1.131821 -0.052902 23 1 0 -2.373609 1.150982 -1.539944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487572 0.000000 3 C 2.326926 1.405790 0.000000 4 C 2.279187 2.328510 1.488494 0.000000 5 H 2.247918 1.091484 2.231863 3.345930 0.000000 6 H 3.344771 2.228393 1.092835 2.251796 2.689359 7 O 1.409592 2.359080 2.358450 1.408990 3.341334 8 O 1.220857 2.502796 3.535866 3.407036 2.931672 9 O 3.407451 3.537276 2.503660 1.220802 4.533112 10 C 2.839688 2.183119 2.924719 3.774863 2.425521 11 C 2.894188 2.722512 3.060252 3.405819 3.394401 12 C 3.386593 3.054841 2.713840 2.887276 3.905735 13 C 3.752192 2.914828 2.159917 2.812805 3.623944 14 H 2.956009 2.564030 3.662352 4.457132 2.498852 15 H 3.076916 3.384314 3.870999 3.905866 4.062486 16 H 3.879740 3.863163 3.378114 3.069385 4.819823 17 H 4.438156 3.660276 2.551705 2.927945 4.405942 18 C 3.893131 2.732711 3.090824 4.310651 2.681660 19 H 4.848561 3.804257 4.190575 5.345830 3.683673 20 H 4.029348 2.710900 3.242506 4.625335 2.233755 21 C 4.307704 3.095426 2.717045 3.877439 3.359718 22 H 5.340551 4.194607 3.786971 4.827872 4.431296 23 H 4.626828 3.251324 2.698514 4.012698 3.345779 6 7 8 9 10 6 H 0.000000 7 O 3.343232 0.000000 8 O 4.532609 2.235055 0.000000 9 O 2.935873 2.235161 4.439695 0.000000 10 C 3.623638 3.721487 3.374512 4.843180 0.000000 11 C 3.908338 3.314098 3.456850 4.273094 1.390293 12 C 3.392414 3.297344 4.247021 3.459162 2.390083 13 C 2.409413 3.693505 4.819229 3.351350 2.710076 14 H 4.396283 4.109370 3.105149 5.597868 1.102104 15 H 4.825744 3.452461 3.293118 4.707215 2.169245 16 H 4.066992 3.428294 4.670459 3.298761 3.390790 17 H 2.497808 4.080215 5.576559 3.073473 3.803598 18 C 3.341642 4.670555 4.618849 5.293460 1.488910 19 H 4.411727 5.652284 5.438867 6.283302 2.121198 20 H 3.319305 4.965902 4.711114 5.678424 2.148135 21 C 2.658196 4.659928 5.292305 4.600345 2.519111 22 H 3.660284 5.636917 6.279844 5.413462 3.254776 23 H 2.208089 4.956735 5.683700 4.687385 3.293944 11 12 13 14 15 11 C 0.000000 12 C 1.394429 0.000000 13 C 2.390763 1.391875 0.000000 14 H 2.162569 3.387604 3.798391 0.000000 15 H 1.101193 2.169070 3.391255 2.501450 0.000000 16 H 2.169548 1.101006 2.171005 4.298399 2.505319 17 H 3.391529 2.164953 1.104751 4.881826 4.301984 18 C 2.497079 2.892318 2.519918 2.213005 3.478073 19 H 2.991923 3.480563 3.261637 2.609254 3.838037 20 H 3.386987 3.829888 3.288863 2.490727 4.305217 21 C 2.890711 2.497171 1.489401 3.511198 3.988613 22 H 3.472545 2.988308 2.122555 4.217898 4.508871 23 H 3.832221 3.388257 2.147068 4.173142 4.929625 16 17 18 19 20 16 H 0.000000 17 H 2.503006 0.000000 18 C 3.989818 3.514113 0.000000 19 H 4.516298 4.222786 1.126197 0.000000 20 H 4.927171 4.172319 1.122592 1.802758 0.000000 21 C 3.477650 2.213478 1.524086 2.170504 2.180383 22 H 3.833138 2.605526 2.168338 2.255891 2.903219 23 H 4.305926 2.491242 2.182544 2.903004 2.295593 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122505 1.802511 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 -1.460314 1.141792 -0.249372 2 6 0 -0.279652 0.701873 -1.040181 3 6 0 -0.278814 -0.703891 -1.031735 4 6 0 -1.464722 -1.137382 -0.243495 5 1 0 0.134458 1.342499 -1.820853 6 1 0 0.138709 -1.346837 -1.810570 7 8 0 -2.148491 0.004360 0.219254 8 8 0 -1.934093 2.223441 0.060566 9 8 0 -1.944832 -2.216237 0.066222 10 6 0 1.318304 1.355245 0.296102 11 6 0 0.852634 0.709180 1.435692 12 6 0 0.834690 -0.685114 1.443075 13 6 0 1.284760 -1.354593 0.308812 14 1 0 1.161391 2.439460 0.175730 15 1 0 0.349587 1.274939 2.235371 16 1 0 0.321866 -1.230180 2.250621 17 1 0 1.116962 -2.442043 0.209972 18 6 0 2.403019 0.745444 -0.521447 19 1 0 3.385989 1.105294 -0.105999 20 1 0 2.343985 1.122979 -1.577002 21 6 0 2.386802 -0.778519 -0.510917 22 1 0 3.360516 -1.150352 -0.084583 23 1 0 2.325622 -1.172479 -1.560236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556226 0.8614745 0.6538860 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8851040212 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513972925383E-01 A.U. after 18 cycles Convg = 0.5620D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747459 -0.000961783 0.001426536 2 6 0.001120220 0.000475317 -0.000371479 3 6 0.001239380 -0.000230955 -0.002132342 4 6 0.000780712 0.000560066 0.001200917 5 1 -0.001287685 -0.000716894 0.000276280 6 1 -0.000390584 0.000743937 0.000475888 7 8 0.000168490 -0.000016874 -0.000152414 8 8 0.000001460 0.000483506 -0.000432958 9 8 -0.000145212 -0.000454737 -0.000373954 10 6 0.000006733 -0.001830278 -0.000405475 11 6 0.001388767 -0.004758107 0.000075106 12 6 0.000270914 0.005093595 -0.000250502 13 6 -0.000761575 0.003215966 0.001063707 14 1 -0.000702757 -0.000297940 0.000121029 15 1 -0.000409443 0.000000917 0.000197288 16 1 -0.000269398 0.000031513 0.000107742 17 1 -0.000518665 -0.001336674 0.000107995 18 6 0.000035880 0.000689431 -0.000593957 19 1 0.000183375 -0.000055448 -0.000095193 20 1 -0.000418730 0.000182266 0.000003022 21 6 -0.000607288 -0.000629847 -0.000089337 22 1 0.000190746 0.000274800 -0.000039152 23 1 -0.000622800 -0.000461777 -0.000118748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093595 RMS 0.001138434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004806811 RMS 0.000499404 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04715 0.00093 0.00137 0.00346 0.00708 Eigenvalues --- 0.00814 0.01003 0.01234 0.01327 0.01402 Eigenvalues --- 0.01587 0.01707 0.02202 0.02252 0.02328 Eigenvalues --- 0.02693 0.02943 0.03175 0.03304 0.03402 Eigenvalues --- 0.03737 0.03847 0.05167 0.05464 0.05598 Eigenvalues --- 0.05979 0.06526 0.06536 0.07079 0.07101 Eigenvalues --- 0.07715 0.09414 0.10541 0.10700 0.11291 Eigenvalues --- 0.12842 0.14288 0.16800 0.16860 0.23168 Eigenvalues --- 0.26943 0.27376 0.27730 0.29190 0.30787 Eigenvalues --- 0.31971 0.32087 0.32811 0.34523 0.34702 Eigenvalues --- 0.35668 0.35673 0.38192 0.38941 0.40013 Eigenvalues --- 0.40245 0.41022 0.41684 0.50207 0.57421 Eigenvalues --- 0.67748 1.17749 1.18647 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 R15 1 0.42810 0.42083 0.24057 0.23539 0.16996 R14 D12 D15 D33 D2 1 0.16669 0.15998 -0.15789 -0.14364 0.13994 RFO step: Lambda0=4.039724988D-05 Lambda=-3.13422956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01342868 RMS(Int)= 0.00012684 Iteration 2 RMS(Cart)= 0.00012012 RMS(Int)= 0.00006372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81110 0.00114 0.00000 0.00530 0.00531 2.81642 R2 2.66374 0.00026 0.00000 -0.00229 -0.00229 2.66145 R3 2.30709 -0.00054 0.00000 -0.00074 -0.00074 2.30635 R4 2.65656 0.00128 0.00000 0.00314 0.00313 2.65968 R5 2.06261 0.00080 0.00000 0.00376 0.00375 2.06636 R6 4.12550 0.00026 0.00000 -0.06787 -0.06796 4.05754 R7 4.84532 0.00057 0.00000 -0.03255 -0.03257 4.81274 R8 2.81285 0.00094 0.00000 -0.00015 -0.00015 2.81269 R9 2.06516 0.00026 0.00000 -0.00034 -0.00026 2.06490 R10 4.08165 0.00103 0.00000 0.03707 0.03703 4.11868 R11 4.82202 0.00049 0.00000 0.03202 0.03204 4.85406 R12 2.66260 0.00033 0.00000 0.00099 0.00098 2.66359 R13 2.30698 -0.00055 0.00000 -0.00050 -0.00050 2.30648 R14 4.58357 -0.00020 0.00000 -0.06615 -0.06612 4.51745 R15 4.55313 0.00015 0.00000 0.00422 0.00423 4.55737 R16 2.62727 0.00049 0.00000 0.00563 0.00569 2.63296 R17 2.08268 -0.00023 0.00000 0.00242 0.00249 2.08517 R18 2.81363 0.00106 0.00000 0.00368 0.00367 2.81730 R19 2.63509 0.00481 0.00000 0.00610 0.00618 2.64127 R20 2.08095 -0.00005 0.00000 -0.00104 -0.00104 2.07991 R21 2.63026 -0.00018 0.00000 -0.00036 -0.00034 2.62993 R22 2.08060 -0.00003 0.00000 -0.00048 -0.00048 2.08012 R23 2.08768 -0.00161 0.00000 -0.00597 -0.00595 2.08172 R24 2.81456 0.00131 0.00000 0.00207 0.00203 2.81659 R25 2.12820 -0.00018 0.00000 -0.00048 -0.00048 2.12773 R26 2.12139 -0.00008 0.00000 -0.00030 -0.00030 2.12109 R27 2.88010 0.00037 0.00000 -0.00237 -0.00243 2.87767 R28 2.12805 -0.00009 0.00000 0.00013 0.00013 2.12819 R29 2.12123 -0.00007 0.00000 -0.00014 -0.00014 2.12109 A1 1.90243 -0.00014 0.00000 -0.00009 -0.00010 1.90233 A2 2.35318 0.00009 0.00000 -0.00173 -0.00174 2.35144 A3 2.02757 0.00005 0.00000 0.00181 0.00180 2.02937 A4 1.86816 -0.00005 0.00000 -0.00112 -0.00119 1.86697 A5 2.10340 0.00011 0.00000 0.00026 0.00018 2.10358 A6 1.73862 0.00000 0.00000 0.00258 0.00263 1.74125 A7 1.56436 0.00018 0.00000 -0.00307 -0.00303 1.56133 A8 2.20308 0.00001 0.00000 -0.00389 -0.00376 2.19932 A9 1.87042 0.00032 0.00000 0.01160 0.01151 1.88194 A10 2.31106 0.00020 0.00000 0.01435 0.01422 2.32528 A11 1.29553 -0.00042 0.00000 -0.00138 -0.00136 1.29417 A12 1.86913 -0.00026 0.00000 -0.00051 -0.00052 1.86861 A13 2.19477 0.00054 0.00000 0.01177 0.01178 2.20655 A14 1.88117 0.00022 0.00000 -0.00737 -0.00743 1.87374 A15 2.32459 -0.00021 0.00000 -0.01168 -0.01179 2.31280 A16 2.10651 -0.00017 0.00000 -0.00338 -0.00352 2.10299 A17 1.73184 0.00006 0.00000 0.00856 0.00865 1.74048 A18 1.55053 0.00041 0.00000 0.01637 0.01644 1.56697 A19 1.30473 -0.00047 0.00000 -0.02003 -0.02000 1.28473 A20 1.90135 0.00006 0.00000 0.00110 0.00107 1.90242 A21 2.35328 -0.00013 0.00000 -0.00028 -0.00028 2.35299 A22 2.02855 0.00006 0.00000 -0.00084 -0.00084 2.02771 A23 1.88364 0.00038 0.00000 0.00073 0.00071 1.88435 A24 1.68855 -0.00017 0.00000 0.00927 0.00924 1.69779 A25 1.64545 0.00002 0.00000 0.00966 0.00973 1.65518 A26 2.15254 0.00003 0.00000 0.01824 0.01828 2.17082 A27 1.41046 0.00001 0.00000 0.01358 0.01356 1.42403 A28 1.44465 0.00013 0.00000 0.00028 0.00021 1.44487 A29 2.09323 0.00011 0.00000 0.00026 -0.00004 2.09319 A30 2.09876 -0.00031 0.00000 -0.00701 -0.00709 2.09167 A31 2.03383 0.00016 0.00000 -0.00570 -0.00601 2.02782 A32 2.06383 -0.00036 0.00000 -0.00062 -0.00061 2.06322 A33 2.10541 0.00022 0.00000 0.00230 0.00225 2.10766 A34 2.09902 0.00018 0.00000 0.00064 0.00059 2.09960 A35 2.06289 -0.00015 0.00000 0.00111 0.00110 2.06398 A36 2.10005 0.00009 0.00000 -0.00139 -0.00139 2.09866 A37 2.10622 0.00008 0.00000 0.00142 0.00141 2.10763 A38 1.69793 -0.00022 0.00000 -0.01370 -0.01368 1.68425 A39 1.64840 -0.00008 0.00000 0.00186 0.00182 1.65022 A40 2.16696 -0.00021 0.00000 -0.01512 -0.01524 2.15172 A41 1.42248 -0.00006 0.00000 -0.00693 -0.00694 1.41554 A42 1.43698 0.00032 0.00000 0.01181 0.01191 1.44889 A43 2.09123 -0.00006 0.00000 0.00680 0.00691 2.09814 A44 2.09639 -0.00017 0.00000 -0.00372 -0.00377 2.09263 A45 2.03071 0.00026 0.00000 0.00113 0.00101 2.03171 A46 1.87806 -0.00035 0.00000 -0.00152 -0.00153 1.87653 A47 1.91798 0.00019 0.00000 0.00195 0.00193 1.91991 A48 1.98011 0.00060 0.00000 0.00187 0.00192 1.98204 A49 1.86012 0.00000 0.00000 -0.00202 -0.00201 1.85811 A50 1.90312 -0.00001 0.00000 0.00013 0.00016 1.90328 A51 1.92007 -0.00046 0.00000 -0.00070 -0.00076 1.91931 A52 1.98060 0.00036 0.00000 0.00194 0.00196 1.98255 A53 1.87938 -0.00044 0.00000 -0.00505 -0.00506 1.87432 A54 1.91603 0.00054 0.00000 0.00643 0.00644 1.92247 A55 1.90031 0.00031 0.00000 0.00400 0.00403 1.90433 A56 1.92310 -0.00072 0.00000 -0.00497 -0.00502 1.91808 A57 1.85996 -0.00006 0.00000 -0.00266 -0.00265 1.85731 D1 -0.00078 0.00002 0.00000 0.01463 0.01459 0.01382 D2 2.68553 0.00015 0.00000 0.00426 0.00432 2.68985 D3 -1.94524 -0.00031 0.00000 0.00131 0.00137 -1.94387 D4 -2.35186 -0.00026 0.00000 0.00067 0.00078 -2.35108 D5 -3.14006 0.00024 0.00000 0.02305 0.02298 -3.11708 D6 -0.45376 0.00038 0.00000 0.01269 0.01271 -0.44105 D7 1.19866 -0.00009 0.00000 0.00974 0.00975 1.20842 D8 0.79204 -0.00003 0.00000 0.00909 0.00917 0.80121 D9 -0.00598 0.00004 0.00000 -0.00620 -0.00617 -0.01214 D10 3.13379 -0.00013 0.00000 -0.01286 -0.01282 3.12098 D11 0.00682 -0.00007 0.00000 -0.01656 -0.01654 -0.00972 D12 2.65227 0.00007 0.00000 -0.00224 -0.00215 2.65013 D13 -1.84236 -0.00012 0.00000 -0.02298 -0.02301 -1.86537 D14 -1.82657 -0.00029 0.00000 -0.03368 -0.03354 -1.86011 D15 -2.64594 -0.00025 0.00000 -0.00691 -0.00693 -2.65287 D16 -0.00048 -0.00010 0.00000 0.00742 0.00747 0.00698 D17 1.78807 -0.00030 0.00000 -0.01332 -0.01340 1.77467 D18 1.80386 -0.00047 0.00000 -0.02402 -0.02393 1.77993 D19 1.85884 0.00004 0.00000 -0.00939 -0.00935 1.84949 D20 -1.77890 0.00019 0.00000 0.00494 0.00504 -1.77385 D21 0.00965 0.00000 0.00000 -0.01580 -0.01582 -0.00616 D22 0.02545 -0.00018 0.00000 -0.02651 -0.02635 -0.00091 D23 1.85189 0.00025 0.00000 -0.01398 -0.01404 1.83785 D24 -1.78585 0.00040 0.00000 0.00035 0.00036 -1.78549 D25 0.00270 0.00021 0.00000 -0.02039 -0.02050 -0.01780 D26 0.01850 0.00003 0.00000 -0.03109 -0.03104 -0.01254 D27 0.93199 -0.00019 0.00000 0.01667 0.01666 0.94865 D28 3.04677 -0.00053 0.00000 0.01277 0.01283 3.05960 D29 -1.01069 -0.00024 0.00000 0.01335 0.01336 -0.99733 D30 1.10409 -0.00057 0.00000 0.00945 0.00953 1.11362 D31 -0.01075 0.00010 0.00000 0.01335 0.01337 0.00262 D32 3.12697 -0.00001 0.00000 0.00419 0.00419 3.13116 D33 -2.68639 -0.00028 0.00000 -0.00523 -0.00516 -2.69155 D34 0.45133 -0.00040 0.00000 -0.01439 -0.01434 0.43699 D35 1.94302 0.00028 0.00000 0.00858 0.00856 1.95158 D36 -1.20245 0.00017 0.00000 -0.00058 -0.00062 -1.20307 D37 2.34948 -0.00003 0.00000 0.00737 0.00737 2.35685 D38 -0.79599 -0.00014 0.00000 -0.00179 -0.00182 -0.79780 D39 0.99411 0.00032 0.00000 0.01356 0.01350 1.00761 D40 -1.12035 0.00056 0.00000 0.01930 0.01925 -1.10110 D41 -0.95013 0.00052 0.00000 0.01283 0.01282 -0.93731 D42 -3.06459 0.00075 0.00000 0.01857 0.01857 -3.04603 D43 0.01022 -0.00008 0.00000 -0.00412 -0.00415 0.00607 D44 -3.12831 0.00001 0.00000 0.00313 0.00311 -3.12520 D45 1.14537 0.00006 0.00000 0.00744 0.00745 1.15282 D46 -1.81190 -0.00023 0.00000 -0.00677 -0.00676 -1.81866 D47 1.19958 0.00016 0.00000 0.00016 0.00000 1.19957 D48 -1.75769 -0.00013 0.00000 -0.01405 -0.01421 -1.77190 D49 2.92923 0.00028 0.00000 0.03167 0.03173 2.96096 D50 -0.02804 -0.00001 0.00000 0.01746 0.01752 -0.01051 D51 -0.58199 0.00020 0.00000 -0.00809 -0.00804 -0.59003 D52 2.74392 -0.00008 0.00000 -0.02230 -0.02225 2.72167 D53 2.97751 0.00020 0.00000 -0.00667 -0.00663 2.97088 D54 0.95874 0.00028 0.00000 -0.00445 -0.00441 0.95434 D55 -1.19882 0.00031 0.00000 -0.00638 -0.00629 -1.20511 D56 2.55535 -0.00009 0.00000 -0.01125 -0.01125 2.54411 D57 0.53659 0.00000 0.00000 -0.00904 -0.00903 0.52756 D58 -1.62098 0.00002 0.00000 -0.01097 -0.01091 -1.63189 D59 -1.55390 -0.00005 0.00000 0.00878 0.00871 -1.54519 D60 2.71052 0.00004 0.00000 0.01100 0.01093 2.72145 D61 0.55295 0.00006 0.00000 0.00907 0.00905 0.56200 D62 1.23020 -0.00014 0.00000 -0.02844 -0.02838 1.20182 D63 -0.78857 -0.00005 0.00000 -0.02622 -0.02616 -0.81473 D64 -2.94614 -0.00002 0.00000 -0.02816 -0.02804 -2.97418 D65 0.00051 -0.00009 0.00000 0.00264 0.00262 0.00313 D66 -2.96310 -0.00016 0.00000 -0.00469 -0.00469 -2.96779 D67 2.95848 0.00020 0.00000 0.01698 0.01695 2.97542 D68 -0.00513 0.00013 0.00000 0.00965 0.00963 0.00450 D69 -1.15251 0.00025 0.00000 0.00963 0.00961 -1.14290 D70 -1.19594 -0.00017 0.00000 0.00008 0.00008 -1.19586 D71 -2.95082 0.00011 0.00000 0.01510 0.01511 -2.93570 D72 0.58353 -0.00002 0.00000 0.00263 0.00265 0.58618 D73 1.81044 0.00032 0.00000 0.01669 0.01666 1.82711 D74 1.76702 -0.00009 0.00000 0.00715 0.00714 1.77415 D75 0.01214 0.00019 0.00000 0.02216 0.02217 0.03431 D76 -2.73671 0.00006 0.00000 0.00969 0.00971 -2.72700 D77 1.20310 -0.00049 0.00000 -0.01757 -0.01757 1.18553 D78 -2.97556 -0.00019 0.00000 -0.01482 -0.01479 -2.99035 D79 -0.95729 -0.00022 0.00000 -0.01738 -0.01735 -0.97464 D80 1.62464 -0.00025 0.00000 -0.01344 -0.01355 1.61109 D81 -2.55401 0.00006 0.00000 -0.01069 -0.01077 -2.56478 D82 -0.53574 0.00002 0.00000 -0.01324 -0.01333 -0.54908 D83 -0.56102 -0.00015 0.00000 -0.00193 -0.00195 -0.56297 D84 1.54351 0.00016 0.00000 0.00082 0.00083 1.54434 D85 -2.72141 0.00012 0.00000 -0.00173 -0.00173 -2.72314 D86 2.96019 -0.00021 0.00000 -0.01526 -0.01529 2.94490 D87 -1.21847 0.00010 0.00000 -0.01252 -0.01251 -1.23098 D88 0.79980 0.00006 0.00000 -0.01507 -0.01508 0.78473 D89 0.00559 -0.00003 0.00000 -0.00435 -0.00437 0.00122 D90 -2.08708 0.00008 0.00000 -0.00200 -0.00204 -2.08912 D91 2.16212 0.00039 0.00000 0.00170 0.00166 2.16378 D92 2.09824 -0.00009 0.00000 -0.00498 -0.00495 2.09329 D93 0.00557 0.00002 0.00000 -0.00263 -0.00262 0.00295 D94 -2.02841 0.00033 0.00000 0.00107 0.00107 -2.02734 D95 -2.15084 -0.00035 0.00000 -0.00774 -0.00772 -2.15855 D96 2.03968 -0.00024 0.00000 -0.00538 -0.00539 2.03429 D97 0.00569 0.00006 0.00000 -0.00169 -0.00169 0.00400 Item Value Threshold Converged? Maximum Force 0.004807 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.046086 0.001800 NO RMS Displacement 0.013439 0.001200 NO Predicted change in Energy=-1.416368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439483 -1.146104 -0.260457 2 6 0 0.241306 -0.706406 -1.030054 3 6 0 0.249149 0.701012 -1.033666 4 6 0 1.442483 1.133108 -0.256094 5 1 0 -0.188645 -1.348916 -1.803356 6 1 0 -0.176420 1.350250 -1.802670 7 8 0 2.132522 -0.008980 0.197999 8 8 0 1.923729 -2.227843 0.030889 9 8 0 1.929151 2.211271 0.044624 10 6 0 -1.308423 -1.351689 0.308687 11 6 0 -0.846019 -0.691515 1.445193 12 6 0 -0.855176 0.706153 1.447123 13 6 0 -1.329029 1.363505 0.315677 14 1 0 -1.157762 -2.439802 0.204492 15 1 0 -0.338204 -1.244587 2.249956 16 1 0 -0.350680 1.262793 2.251665 17 1 0 -1.174412 2.447951 0.199092 18 6 0 -2.419410 -0.761748 -0.491508 19 1 0 -3.387337 -1.138160 -0.056559 20 1 0 -2.376047 -1.141349 -1.546914 21 6 0 -2.431219 0.760996 -0.486614 22 1 0 -3.403421 1.120754 -0.046505 23 1 0 -2.397997 1.146663 -1.540186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490384 0.000000 3 C 2.329503 1.407444 0.000000 4 C 2.279219 2.329303 1.488412 0.000000 5 H 2.252215 1.093468 2.233001 3.348887 0.000000 6 H 3.349828 2.236351 1.092697 2.249422 2.699194 7 O 1.408381 2.360342 2.359699 1.409510 3.344946 8 O 1.220465 2.504180 3.537751 3.407338 2.932421 9 O 3.406584 3.537879 2.503197 1.220537 4.535969 10 C 2.813748 2.147156 2.905430 3.749757 2.390531 11 C 2.887804 2.703580 3.046845 3.385390 3.378962 12 C 3.407659 3.055159 2.715488 2.891794 3.902971 13 C 3.780837 2.925999 2.179511 2.839240 3.626018 14 H 2.938624 2.546793 3.657478 4.442870 2.482071 15 H 3.077669 3.374009 3.861672 3.886459 4.057412 16 H 3.913850 3.872708 3.386560 3.085629 4.826020 17 H 4.467758 3.669472 2.568660 2.963806 4.404286 18 C 3.884864 2.715235 3.091086 4.308145 2.653681 19 H 4.831131 3.781687 4.190624 5.340940 3.650664 20 H 4.026570 2.703120 3.247980 4.628234 2.212143 21 C 4.320939 3.096931 2.736282 3.898355 3.348832 22 H 5.351461 4.194033 3.806828 4.850450 4.418210 23 H 4.649810 3.264968 2.731767 4.049489 3.343413 6 7 8 9 10 6 H 0.000000 7 O 3.343860 0.000000 8 O 4.536002 2.234921 0.000000 9 O 2.930407 2.234815 4.439138 0.000000 10 C 3.611057 3.695297 3.360301 4.821441 0.000000 11 C 3.894327 3.300462 3.468726 4.253155 1.393303 12 C 3.381823 3.316332 4.282098 3.461915 2.395033 13 C 2.411654 3.725573 4.853794 3.377561 2.715281 14 H 4.399571 4.090831 3.093647 5.584538 1.103424 15 H 4.814886 3.441182 3.317739 4.684798 2.172860 16 H 4.059020 3.464281 4.721157 3.311838 3.395283 17 H 2.491583 4.119748 5.611579 3.116406 3.803581 18 C 3.348236 4.664993 4.613587 5.294928 1.490850 19 H 4.421660 5.639919 5.422405 6.284423 2.121529 20 H 3.333442 4.965297 4.707229 5.683994 2.151120 21 C 2.676442 4.678599 5.307216 4.625834 2.521232 22 H 3.681075 5.655329 6.292664 5.443699 3.260084 23 H 2.246274 4.988226 5.703760 4.729611 3.293518 11 12 13 14 15 11 C 0.000000 12 C 1.397699 0.000000 13 C 2.394204 1.391697 0.000000 14 H 2.166339 3.395985 3.808784 0.000000 15 H 1.100640 2.171908 3.394895 2.506818 0.000000 16 H 2.171423 1.100750 2.171488 4.307145 2.507411 17 H 3.393650 2.166415 1.101600 4.887784 4.305824 18 C 2.496258 2.891341 2.521344 2.211795 3.475655 19 H 2.985473 3.474823 3.260908 2.594884 3.824729 20 H 3.390581 3.832828 3.292383 2.497523 4.310416 21 C 2.890420 2.495248 1.490473 3.513463 3.986463 22 H 3.471280 2.982679 2.119718 4.217053 4.501569 23 H 3.834060 3.390923 2.152658 4.176699 4.932139 16 17 18 19 20 16 H 0.000000 17 H 2.509221 0.000000 18 C 3.987907 3.511284 0.000000 19 H 4.507079 4.221681 1.125944 0.000000 20 H 4.930640 4.168398 1.122435 1.801076 0.000000 21 C 3.475430 2.212594 1.522797 2.169309 2.178577 22 H 3.823740 2.605810 2.170281 2.258994 2.902385 23 H 4.310814 2.493109 2.177663 2.898338 2.288128 21 22 23 21 C 0.000000 22 H 1.126188 0.000000 23 H 1.122433 1.800731 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 1.472919 -1.133382 -0.238590 2 6 0 0.279293 -0.708602 -1.023487 3 6 0 0.275074 0.698786 -1.035404 4 6 0 1.456275 1.145757 -0.247781 5 1 0 -0.136833 -1.359339 -1.797472 6 1 0 -0.147825 1.339790 -1.812744 7 8 0 2.151219 0.012373 0.220421 8 8 0 1.963309 -2.209158 0.064329 9 8 0 1.930416 2.229840 0.051662 10 6 0 -1.279040 -1.359415 0.302528 11 6 0 -0.834494 -0.688603 1.439930 12 6 0 -0.855688 0.708920 1.433432 13 6 0 -1.323064 1.355492 0.293114 14 1 0 -1.117924 -2.446775 0.206429 15 1 0 -0.330567 -1.232523 2.253328 16 1 0 -0.364619 1.274621 2.239958 17 1 0 -1.176541 2.440534 0.171718 18 6 0 -2.386448 -0.783825 -0.512933 19 1 0 -3.355694 -1.166048 -0.086061 20 1 0 -2.328553 -1.169224 -1.565537 21 6 0 -2.411401 0.738762 -0.517241 22 1 0 -3.391305 1.092663 -0.089643 23 1 0 -2.370245 1.118513 -1.572680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570697 0.8596868 0.6520702 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7353913192 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514579350115E-01 A.U. after 18 cycles Convg = 0.7305D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150241 0.000192352 -0.000121964 2 6 0.001003407 -0.000194265 -0.000768143 3 6 -0.000217260 0.000718418 0.000511599 4 6 0.000291646 -0.000064572 -0.000368061 5 1 0.000346030 -0.000034353 -0.000030307 6 1 -0.000347675 -0.000197762 0.000252728 7 8 0.000053792 0.000047005 0.000115269 8 8 -0.000008120 -0.000124067 0.000055749 9 8 0.000006233 0.000087509 0.000090859 10 6 -0.000907115 -0.000890676 0.000710328 11 6 -0.000220258 -0.000051718 0.000048822 12 6 0.000574636 0.000036646 0.000153259 13 6 0.000089198 -0.000751579 -0.000998068 14 1 -0.000063324 0.000549904 0.000106295 15 1 0.000003415 -0.000012046 -0.000042709 16 1 -0.000027653 0.000018994 -0.000015218 17 1 -0.000277360 0.000360282 0.000284774 18 6 -0.000238479 -0.000093073 0.000113109 19 1 -0.000029621 -0.000053363 0.000039051 20 1 -0.000215050 0.000048725 -0.000053455 21 6 0.000211458 0.000362751 -0.000120403 22 1 -0.000019134 -0.000038730 -0.000000749 23 1 0.000141475 0.000083619 0.000037234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003407 RMS 0.000345168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000629942 RMS 0.000121288 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04701 0.00072 0.00137 0.00661 0.00763 Eigenvalues --- 0.00825 0.01007 0.01223 0.01330 0.01439 Eigenvalues --- 0.01500 0.01715 0.02211 0.02255 0.02328 Eigenvalues --- 0.02695 0.02983 0.03183 0.03305 0.03403 Eigenvalues --- 0.03787 0.03866 0.05182 0.05513 0.05604 Eigenvalues --- 0.05992 0.06553 0.06576 0.07082 0.07118 Eigenvalues --- 0.07752 0.09416 0.10553 0.10723 0.11302 Eigenvalues --- 0.12856 0.14292 0.16800 0.16875 0.23185 Eigenvalues --- 0.26943 0.27383 0.27726 0.29255 0.30790 Eigenvalues --- 0.31972 0.32087 0.32816 0.34523 0.34704 Eigenvalues --- 0.35669 0.35682 0.38203 0.38969 0.40015 Eigenvalues --- 0.40252 0.41027 0.41696 0.50217 0.57425 Eigenvalues --- 0.67751 1.17749 1.18653 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 R15 1 -0.43405 -0.41269 -0.24615 -0.23077 -0.17127 D12 D15 R14 D33 D2 1 -0.16091 0.15979 -0.15625 0.14404 -0.14186 RFO step: Lambda0=1.451408616D-06 Lambda=-9.27904742D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00595580 RMS(Int)= 0.00002443 Iteration 2 RMS(Cart)= 0.00002687 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81642 -0.00012 0.00000 -0.00224 -0.00224 2.81418 R2 2.66145 0.00013 0.00000 0.00115 0.00115 2.66260 R3 2.30635 0.00012 0.00000 0.00016 0.00016 2.30650 R4 2.65968 0.00034 0.00000 0.00211 0.00209 2.66178 R5 2.06636 -0.00016 0.00000 -0.00101 -0.00102 2.06533 R6 4.05754 0.00063 0.00000 0.03284 0.03282 4.09036 R7 4.81274 0.00020 0.00000 0.02481 0.02481 4.83755 R8 2.81269 0.00010 0.00000 0.00183 0.00184 2.81453 R9 2.06490 -0.00006 0.00000 0.00073 0.00073 2.06563 R10 4.11868 -0.00013 0.00000 -0.03368 -0.03371 4.08497 R11 4.85406 0.00003 0.00000 -0.01933 -0.01933 4.83474 R12 2.66359 0.00005 0.00000 -0.00123 -0.00123 2.66236 R13 2.30648 0.00010 0.00000 0.00001 0.00001 2.30649 R14 4.51745 0.00033 0.00000 0.02173 0.02175 4.53920 R15 4.55737 -0.00021 0.00000 -0.02425 -0.02424 4.53312 R16 2.63296 -0.00004 0.00000 -0.00022 -0.00021 2.63275 R17 2.08517 -0.00058 0.00000 -0.00216 -0.00217 2.08300 R18 2.81730 0.00031 0.00000 -0.00027 -0.00028 2.81702 R19 2.64127 0.00001 0.00000 -0.00058 -0.00057 2.64070 R20 2.07991 -0.00002 0.00000 0.00002 0.00002 2.07993 R21 2.62993 0.00022 0.00000 0.00302 0.00302 2.63295 R22 2.08012 -0.00001 0.00000 -0.00021 -0.00021 2.07991 R23 2.08172 0.00026 0.00000 0.00182 0.00182 2.08354 R24 2.81659 -0.00024 0.00000 0.00014 0.00015 2.81674 R25 2.12773 0.00006 0.00000 0.00033 0.00033 2.12806 R26 2.12109 0.00003 0.00000 -0.00001 -0.00001 2.12109 R27 2.87767 0.00021 0.00000 -0.00003 -0.00002 2.87765 R28 2.12819 0.00000 0.00000 -0.00011 -0.00011 2.12808 R29 2.12109 0.00000 0.00000 -0.00004 -0.00004 2.12105 A1 1.90233 0.00007 0.00000 0.00046 0.00046 1.90279 A2 2.35144 -0.00008 0.00000 0.00057 0.00057 2.35201 A3 2.02937 0.00001 0.00000 -0.00104 -0.00103 2.02834 A4 1.86697 -0.00004 0.00000 0.00043 0.00043 1.86740 A5 2.10358 -0.00011 0.00000 0.00026 0.00023 2.10381 A6 1.74125 0.00010 0.00000 0.00072 0.00072 1.74197 A7 1.56133 0.00014 0.00000 0.00320 0.00320 1.56453 A8 2.19932 0.00020 0.00000 0.00377 0.00376 2.20308 A9 1.88194 -0.00011 0.00000 -0.00549 -0.00550 1.87644 A10 2.32528 -0.00026 0.00000 -0.00826 -0.00826 2.31702 A11 1.29417 -0.00003 0.00000 -0.00340 -0.00340 1.29077 A12 1.86861 -0.00002 0.00000 -0.00112 -0.00114 1.86747 A13 2.20655 -0.00019 0.00000 -0.00438 -0.00438 2.20217 A14 1.87374 0.00000 0.00000 0.00497 0.00496 1.87870 A15 2.31280 0.00006 0.00000 0.00688 0.00687 2.31967 A16 2.10299 0.00018 0.00000 0.00067 0.00064 2.10363 A17 1.74048 0.00014 0.00000 0.00217 0.00218 1.74266 A18 1.56697 0.00007 0.00000 0.00019 0.00019 1.56717 A19 1.28473 0.00003 0.00000 0.00308 0.00308 1.28782 A20 1.90242 -0.00002 0.00000 0.00024 0.00024 1.90266 A21 2.35299 0.00002 0.00000 -0.00101 -0.00101 2.35198 A22 2.02771 0.00000 0.00000 0.00078 0.00078 2.02848 A23 1.88435 0.00002 0.00000 0.00005 0.00004 1.88439 A24 1.69779 -0.00009 0.00000 -0.00755 -0.00755 1.69024 A25 1.65518 0.00003 0.00000 -0.00095 -0.00094 1.65423 A26 2.17082 -0.00017 0.00000 -0.01049 -0.01049 2.16033 A27 1.42403 -0.00001 0.00000 -0.00176 -0.00177 1.42226 A28 1.44487 0.00015 0.00000 0.00256 0.00256 1.44743 A29 2.09319 -0.00011 0.00000 0.00190 0.00189 2.09508 A30 2.09167 0.00002 0.00000 0.00039 0.00036 2.09203 A31 2.02782 0.00012 0.00000 0.00197 0.00195 2.02978 A32 2.06322 0.00005 0.00000 0.00022 0.00023 2.06345 A33 2.10766 -0.00005 0.00000 -0.00039 -0.00040 2.10726 A34 2.09960 0.00000 0.00000 0.00013 0.00012 2.09972 A35 2.06398 -0.00005 0.00000 -0.00080 -0.00078 2.06320 A36 2.09866 0.00008 0.00000 0.00120 0.00119 2.09985 A37 2.10763 -0.00001 0.00000 -0.00029 -0.00030 2.10733 A38 1.68425 0.00000 0.00000 0.00510 0.00510 1.68935 A39 1.65022 0.00015 0.00000 0.00592 0.00593 1.65615 A40 2.15172 0.00002 0.00000 0.00819 0.00819 2.15991 A41 1.41554 0.00010 0.00000 0.00509 0.00510 1.42064 A42 1.44889 0.00001 0.00000 0.00216 0.00215 1.45104 A43 2.09814 -0.00008 0.00000 -0.00275 -0.00280 2.09533 A44 2.09263 0.00007 0.00000 -0.00058 -0.00062 2.09201 A45 2.03171 -0.00005 0.00000 -0.00288 -0.00294 2.02878 A46 1.87653 -0.00001 0.00000 -0.00124 -0.00124 1.87529 A47 1.91991 0.00018 0.00000 0.00203 0.00203 1.92194 A48 1.98204 -0.00014 0.00000 0.00006 0.00007 1.98211 A49 1.85811 -0.00007 0.00000 -0.00089 -0.00088 1.85723 A50 1.90328 0.00011 0.00000 0.00074 0.00074 1.90402 A51 1.91931 -0.00007 0.00000 -0.00079 -0.00079 1.91852 A52 1.98255 0.00008 0.00000 -0.00027 -0.00024 1.98231 A53 1.87432 0.00001 0.00000 0.00074 0.00073 1.87505 A54 1.92247 -0.00013 0.00000 -0.00085 -0.00085 1.92162 A55 1.90433 -0.00011 0.00000 -0.00062 -0.00063 1.90370 A56 1.91808 0.00011 0.00000 0.00093 0.00092 1.91900 A57 1.85731 0.00004 0.00000 0.00008 0.00009 1.85740 D1 0.01382 -0.00011 0.00000 -0.00551 -0.00551 0.00831 D2 2.68985 0.00005 0.00000 0.00404 0.00404 2.69389 D3 -1.94387 -0.00001 0.00000 0.00006 0.00007 -1.94380 D4 -2.35108 0.00013 0.00000 0.00198 0.00198 -2.34910 D5 -3.11708 -0.00013 0.00000 -0.00477 -0.00477 -3.12185 D6 -0.44105 0.00003 0.00000 0.00478 0.00478 -0.43627 D7 1.20842 -0.00004 0.00000 0.00080 0.00081 1.20922 D8 0.80121 0.00010 0.00000 0.00272 0.00272 0.80393 D9 -0.01214 0.00004 0.00000 0.00047 0.00047 -0.01167 D10 3.12098 0.00006 0.00000 -0.00010 -0.00010 3.12087 D11 -0.00972 0.00013 0.00000 0.00799 0.00798 -0.00174 D12 2.65013 0.00011 0.00000 -0.00192 -0.00191 2.64822 D13 -1.86537 -0.00002 0.00000 0.00397 0.00396 -1.86141 D14 -1.86011 0.00001 0.00000 0.00487 0.00487 -1.85524 D15 -2.65287 0.00007 0.00000 -0.00095 -0.00097 -2.65383 D16 0.00698 0.00006 0.00000 -0.01086 -0.01086 -0.00388 D17 1.77467 -0.00008 0.00000 -0.00497 -0.00499 1.76968 D18 1.77993 -0.00005 0.00000 -0.00407 -0.00408 1.77585 D19 1.84949 0.00018 0.00000 0.00671 0.00671 1.85620 D20 -1.77385 0.00016 0.00000 -0.00320 -0.00318 -1.77703 D21 -0.00616 0.00003 0.00000 0.00270 0.00269 -0.00347 D22 -0.00091 0.00006 0.00000 0.00359 0.00360 0.00269 D23 1.83785 0.00014 0.00000 0.00839 0.00838 1.84623 D24 -1.78549 0.00012 0.00000 -0.00152 -0.00151 -1.78700 D25 -0.01780 -0.00001 0.00000 0.00438 0.00436 -0.01344 D26 -0.01254 0.00002 0.00000 0.00527 0.00527 -0.00727 D27 0.94865 -0.00010 0.00000 -0.00389 -0.00389 0.94476 D28 3.05960 -0.00009 0.00000 -0.00500 -0.00501 3.05459 D29 -0.99733 -0.00007 0.00000 -0.00295 -0.00295 -1.00028 D30 1.11362 -0.00005 0.00000 -0.00406 -0.00406 1.10955 D31 0.00262 -0.00011 0.00000 -0.00800 -0.00800 -0.00537 D32 3.13116 -0.00004 0.00000 -0.00685 -0.00684 3.12432 D33 -2.69155 0.00002 0.00000 0.00284 0.00285 -2.68870 D34 0.43699 0.00009 0.00000 0.00399 0.00400 0.44098 D35 1.95158 -0.00006 0.00000 -0.00206 -0.00207 1.94951 D36 -1.20307 0.00001 0.00000 -0.00091 -0.00092 -1.20399 D37 2.35685 -0.00002 0.00000 -0.00077 -0.00078 2.35607 D38 -0.79780 0.00005 0.00000 0.00038 0.00037 -0.79743 D39 1.00761 0.00002 0.00000 -0.00104 -0.00105 1.00657 D40 -1.10110 -0.00008 0.00000 -0.00234 -0.00235 -1.10345 D41 -0.93731 -0.00002 0.00000 -0.00222 -0.00222 -0.93953 D42 -3.04603 -0.00011 0.00000 -0.00352 -0.00353 -3.04955 D43 0.00607 0.00004 0.00000 0.00451 0.00451 0.01058 D44 -3.12520 -0.00001 0.00000 0.00361 0.00361 -3.12159 D45 1.15282 -0.00004 0.00000 -0.00442 -0.00442 1.14840 D46 -1.81866 -0.00001 0.00000 -0.00413 -0.00413 -1.82279 D47 1.19957 0.00007 0.00000 -0.00264 -0.00264 1.19693 D48 -1.77190 0.00011 0.00000 -0.00235 -0.00235 -1.77425 D49 2.96096 -0.00016 0.00000 -0.01111 -0.01111 2.94985 D50 -0.01051 -0.00012 0.00000 -0.01082 -0.01082 -0.02134 D51 -0.59003 -0.00003 0.00000 0.00117 0.00117 -0.58887 D52 2.72167 0.00001 0.00000 0.00146 0.00146 2.72313 D53 2.97088 0.00003 0.00000 0.01057 0.01056 2.98145 D54 0.95434 0.00002 0.00000 0.01124 0.01124 0.96558 D55 -1.20511 0.00008 0.00000 0.01068 0.01067 -1.19444 D56 2.54411 0.00006 0.00000 0.01196 0.01195 2.55606 D57 0.52756 0.00005 0.00000 0.01263 0.01263 0.54019 D58 -1.63189 0.00011 0.00000 0.01207 0.01206 -1.61983 D59 -1.54519 -0.00004 0.00000 0.00124 0.00124 -1.54395 D60 2.72145 -0.00006 0.00000 0.00191 0.00192 2.72337 D61 0.56200 0.00000 0.00000 0.00135 0.00135 0.56335 D62 1.20182 0.00002 0.00000 0.01307 0.01307 1.21489 D63 -0.81473 0.00001 0.00000 0.01375 0.01375 -0.80097 D64 -2.97418 0.00007 0.00000 0.01318 0.01318 -2.96099 D65 0.00313 0.00007 0.00000 -0.00334 -0.00335 -0.00022 D66 -2.96779 -0.00004 0.00000 -0.00401 -0.00401 -2.97180 D67 2.97542 0.00003 0.00000 -0.00369 -0.00369 2.97174 D68 0.00450 -0.00009 0.00000 -0.00435 -0.00435 0.00015 D69 -1.14290 -0.00023 0.00000 -0.00685 -0.00686 -1.14976 D70 -1.19586 -0.00012 0.00000 -0.00550 -0.00550 -1.20136 D71 -2.93570 -0.00021 0.00000 -0.01622 -0.01621 -2.95192 D72 0.58618 -0.00004 0.00000 0.00303 0.00303 0.58921 D73 1.82711 -0.00010 0.00000 -0.00603 -0.00604 1.82107 D74 1.77415 0.00000 0.00000 -0.00468 -0.00468 1.76947 D75 0.03431 -0.00009 0.00000 -0.01540 -0.01539 0.01891 D76 -2.72700 0.00009 0.00000 0.00385 0.00385 -2.72315 D77 1.18553 0.00012 0.00000 0.00884 0.00884 1.19437 D78 -2.99035 0.00003 0.00000 0.00840 0.00840 -2.98194 D79 -0.97464 0.00002 0.00000 0.00847 0.00846 -0.96617 D80 1.61109 0.00006 0.00000 0.01029 0.01029 1.62138 D81 -2.56478 -0.00002 0.00000 0.00985 0.00985 -2.55493 D82 -0.54908 -0.00004 0.00000 0.00991 0.00991 -0.53916 D83 -0.56297 0.00002 0.00000 -0.00056 -0.00055 -0.56352 D84 1.54434 -0.00007 0.00000 -0.00100 -0.00099 1.54335 D85 -2.72314 -0.00009 0.00000 -0.00093 -0.00093 -2.72406 D86 2.94490 0.00020 0.00000 0.01799 0.01798 2.96288 D87 -1.23098 0.00011 0.00000 0.01755 0.01754 -1.21344 D88 0.78473 0.00009 0.00000 0.01761 0.01760 0.80233 D89 0.00122 0.00001 0.00000 -0.00120 -0.00120 0.00003 D90 -2.08912 0.00003 0.00000 -0.00152 -0.00152 -2.09064 D91 2.16378 -0.00002 0.00000 -0.00179 -0.00179 2.16200 D92 2.09329 -0.00001 0.00000 -0.00221 -0.00221 2.09108 D93 0.00295 0.00000 0.00000 -0.00254 -0.00254 0.00041 D94 -2.02734 -0.00004 0.00000 -0.00280 -0.00280 -2.03014 D95 -2.15855 -0.00007 0.00000 -0.00330 -0.00330 -2.16185 D96 2.03429 -0.00005 0.00000 -0.00362 -0.00363 2.03066 D97 0.00400 -0.00010 0.00000 -0.00389 -0.00389 0.00012 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.026344 0.001800 NO RMS Displacement 0.005958 0.001200 NO Predicted change in Energy=-4.611973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443164 -1.140338 -0.260682 2 6 0 0.246755 -0.703710 -1.032480 3 6 0 0.246733 0.704840 -1.029943 4 6 0 1.441909 1.138865 -0.254416 5 1 0 -0.182027 -1.348235 -1.803987 6 1 0 -0.179424 1.351420 -1.801404 7 8 0 2.133125 -0.001534 0.200106 8 8 0 1.930172 -2.220708 0.031483 9 8 0 1.927114 2.218273 0.044219 10 6 0 -1.318286 -1.357472 0.312291 11 6 0 -0.849665 -0.697026 1.445951 12 6 0 -0.850520 0.700372 1.444439 13 6 0 -1.319801 1.357532 0.309013 14 1 0 -1.166053 -2.443816 0.204132 15 1 0 -0.343196 -1.251239 2.250795 16 1 0 -0.344657 1.257061 2.247936 17 1 0 -1.170792 2.444417 0.198907 18 6 0 -2.426355 -0.762925 -0.488266 19 1 0 -3.395608 -1.131236 -0.048903 20 1 0 -2.389988 -1.146589 -1.542463 21 6 0 -2.427098 0.759859 -0.490003 22 1 0 -3.396646 1.127897 -0.051031 23 1 0 -2.391235 1.141648 -1.544879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489199 0.000000 3 C 2.329784 1.408553 0.000000 4 C 2.279212 2.329991 1.489383 0.000000 5 H 2.250835 1.092927 2.235643 3.350225 0.000000 6 H 3.348951 2.235270 1.093082 2.251016 2.699657 7 O 1.408987 2.360235 2.360181 1.408858 3.345134 8 O 1.220548 2.503437 3.538280 3.406886 2.931134 9 O 3.406969 3.538484 2.503593 1.220544 4.536995 10 C 2.828613 2.164525 2.916164 3.764510 2.402041 11 C 2.892436 2.710130 3.049159 3.393090 3.381111 12 C 3.399506 3.051326 2.706760 2.886800 3.898198 13 C 3.768008 2.915891 2.161675 2.827067 3.616694 14 H 2.953493 2.559923 3.665098 4.455035 2.490210 15 H 3.083974 3.380493 3.864907 3.895546 4.059144 16 H 3.903459 3.867237 3.376267 3.076939 4.819969 17 H 4.460320 3.665577 2.558432 2.955702 4.401528 18 C 3.894536 2.728588 3.097281 4.316822 2.666593 19 H 4.843412 3.796973 4.195267 5.347631 3.668039 20 H 4.041789 2.721881 3.262325 4.643899 2.232521 21 C 4.317669 3.096095 2.728358 3.894658 3.348277 22 H 5.349075 4.194329 3.796243 4.842840 4.420166 23 H 4.643193 3.259891 2.723020 4.044539 3.338751 6 7 8 9 10 6 H 0.000000 7 O 3.344310 0.000000 8 O 4.535413 2.234806 0.000000 9 O 2.931768 2.234789 4.439000 0.000000 10 C 3.619781 3.709905 3.372908 4.836366 0.000000 11 C 3.897521 3.306490 3.471285 4.263135 1.393191 12 C 3.377830 3.308047 4.273336 3.461198 2.394847 13 C 2.398825 3.712360 4.841813 3.369488 2.715007 14 H 4.404478 4.104794 3.109051 5.597171 1.102278 15 H 4.818815 3.449530 3.321659 4.696892 2.172530 16 H 4.053808 3.452112 4.709819 3.307755 3.395653 17 H 2.485699 4.110784 5.604231 3.109999 3.806438 18 C 3.353131 4.673588 4.623267 5.303185 1.490703 19 H 4.424780 5.648461 5.436667 6.289614 2.120592 20 H 3.345698 4.980587 4.721739 5.698879 2.152470 21 C 2.668662 4.674570 5.304859 4.622935 2.521157 22 H 3.669372 5.649518 6.292453 5.435110 3.260161 23 H 2.236497 4.982135 5.697799 4.725727 3.293312 11 12 13 14 15 11 C 0.000000 12 C 1.397399 0.000000 13 C 2.394758 1.393297 0.000000 14 H 2.166447 3.394679 3.805902 0.000000 15 H 1.100653 2.171721 3.395580 2.507622 0.000000 16 H 2.171790 1.100639 2.172653 4.306776 2.508302 17 H 3.395130 2.166937 1.102563 4.888238 4.307323 18 C 2.496295 2.891339 2.521201 2.212051 3.475695 19 H 2.984116 3.473087 3.260528 2.599578 3.823641 20 H 3.391949 3.834425 3.293006 2.496278 4.311509 21 C 2.891146 2.496238 1.490553 3.512206 3.987372 22 H 3.472523 2.983617 2.120295 4.218743 4.503582 23 H 3.834348 3.391836 2.152090 4.173208 4.932293 16 17 18 19 20 16 H 0.000000 17 H 2.508153 0.000000 18 C 3.987557 3.512219 0.000000 19 H 4.504190 4.218590 1.126119 0.000000 20 H 4.932346 4.173024 1.122431 1.800619 0.000000 21 C 3.475641 2.211478 1.522785 2.169981 2.177979 22 H 3.823162 2.598099 2.169758 2.259134 2.900176 23 H 4.311293 2.495491 2.178316 2.900467 2.288239 21 22 23 21 C 0.000000 22 H 1.126132 0.000000 23 H 1.122413 1.800728 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 1.467564 -1.138853 -0.243079 2 6 0 0.278552 -0.705914 -1.028271 3 6 0 0.276733 0.702637 -1.029672 4 6 0 1.463378 1.140355 -0.243199 5 1 0 -0.141516 -1.353135 -1.802311 6 1 0 -0.142335 1.346518 -1.807249 7 8 0 2.151350 0.002115 0.221543 8 8 0 1.952922 -2.217779 0.057063 9 8 0 1.944150 2.221213 0.057355 10 6 0 -1.299319 -1.357944 0.302273 11 6 0 -0.843132 -0.693743 1.438808 12 6 0 -0.845729 0.703643 1.433381 13 6 0 -1.304215 1.357037 0.291390 14 1 0 -1.144622 -2.444388 0.198712 15 1 0 -0.344213 -1.245062 2.250328 16 1 0 -0.348800 1.263217 2.240441 17 1 0 -1.155457 2.443801 0.179772 18 6 0 -2.399900 -0.767053 -0.511214 19 1 0 -3.373126 -1.135386 -0.080742 20 1 0 -2.352285 -1.153602 -1.563908 21 6 0 -2.402541 0.755718 -0.517217 22 1 0 -3.376984 1.123729 -0.089197 23 1 0 -2.356386 1.134616 -1.572734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574041 0.8589629 0.6515469 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6752445604 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515010145632E-01 A.U. after 14 cycles Convg = 0.5309D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048457 0.000036538 -0.000124093 2 6 0.000103211 0.000377818 0.000206793 3 6 0.000021941 -0.000269247 -0.000048822 4 6 0.000068736 -0.000076304 -0.000286371 5 1 0.000012128 0.000097234 0.000048241 6 1 0.000031588 -0.000096278 0.000073465 7 8 0.000055720 -0.000011758 0.000003239 8 8 -0.000016028 -0.000061082 0.000072950 9 8 -0.000021810 0.000067600 0.000075862 10 6 -0.000091101 0.000337643 0.000089064 11 6 -0.000008677 -0.000172710 -0.000309295 12 6 -0.000017730 0.000125319 -0.000321222 13 6 -0.000089299 -0.000111434 0.000239747 14 1 -0.000085374 -0.000012807 0.000106236 15 1 -0.000012964 -0.000005823 -0.000019993 16 1 -0.000023471 0.000012525 -0.000009510 17 1 -0.000024823 -0.000147451 0.000166033 18 6 0.000097052 -0.000209916 -0.000004472 19 1 -0.000004586 0.000017670 0.000030928 20 1 0.000062922 -0.000044106 0.000013733 21 6 -0.000043034 0.000153663 0.000002502 22 1 -0.000024041 -0.000003584 0.000005150 23 1 0.000058095 -0.000003509 -0.000010166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377818 RMS 0.000123213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379654 RMS 0.000061900 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04646 0.00068 0.00138 0.00736 0.00764 Eigenvalues --- 0.00813 0.01006 0.01196 0.01330 0.01422 Eigenvalues --- 0.01451 0.01716 0.02209 0.02254 0.02310 Eigenvalues --- 0.02706 0.02979 0.03187 0.03304 0.03418 Eigenvalues --- 0.03804 0.03875 0.05184 0.05522 0.05605 Eigenvalues --- 0.05997 0.06554 0.06584 0.07083 0.07127 Eigenvalues --- 0.07759 0.09451 0.10553 0.10723 0.11306 Eigenvalues --- 0.12861 0.14293 0.16803 0.16879 0.23205 Eigenvalues --- 0.26945 0.27381 0.27735 0.29261 0.30794 Eigenvalues --- 0.31972 0.32088 0.32818 0.34523 0.34722 Eigenvalues --- 0.35679 0.35683 0.38202 0.38974 0.40015 Eigenvalues --- 0.40253 0.41029 0.41697 0.50252 0.57426 Eigenvalues --- 0.67806 1.17749 1.18654 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D15 1 -0.42464 -0.42028 -0.24148 -0.23854 0.16449 D12 R15 R14 D2 D33 1 -0.16036 -0.15965 -0.15814 -0.14727 0.14507 RFO step: Lambda0=5.001305204D-07 Lambda=-8.19430656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298004 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81418 -0.00004 0.00000 0.00008 0.00008 2.81426 R2 2.66260 -0.00002 0.00000 0.00003 0.00003 2.66263 R3 2.30650 0.00007 0.00000 0.00002 0.00002 2.30652 R4 2.66178 -0.00033 0.00000 -0.00080 -0.00080 2.66098 R5 2.06533 -0.00005 0.00000 0.00004 0.00004 2.06537 R6 4.09036 0.00003 0.00000 -0.00416 -0.00416 4.08620 R7 4.83755 0.00004 0.00000 0.00018 0.00018 4.83774 R8 2.81453 -0.00004 0.00000 -0.00033 -0.00033 2.81420 R9 2.06563 -0.00009 0.00000 -0.00045 -0.00045 2.06518 R10 4.08497 0.00009 0.00000 0.00249 0.00249 4.08746 R11 4.83474 0.00002 0.00000 0.00490 0.00490 4.83964 R12 2.66236 0.00000 0.00000 0.00029 0.00029 2.66264 R13 2.30649 0.00007 0.00000 0.00004 0.00004 2.30653 R14 4.53920 -0.00005 0.00000 -0.00466 -0.00465 4.53455 R15 4.53312 0.00000 0.00000 0.00051 0.00051 4.53363 R16 2.63275 -0.00038 0.00000 -0.00049 -0.00049 2.63226 R17 2.08300 -0.00004 0.00000 0.00028 0.00028 2.08328 R18 2.81702 -0.00020 0.00000 -0.00005 -0.00005 2.81697 R19 2.64070 -0.00003 0.00000 -0.00015 -0.00015 2.64055 R20 2.07993 -0.00002 0.00000 -0.00006 -0.00006 2.07987 R21 2.63295 -0.00036 0.00000 -0.00115 -0.00115 2.63180 R22 2.07991 -0.00001 0.00000 0.00004 0.00004 2.07995 R23 2.08354 -0.00014 0.00000 -0.00045 -0.00045 2.08309 R24 2.81674 -0.00005 0.00000 -0.00028 -0.00028 2.81646 R25 2.12806 0.00001 0.00000 0.00007 0.00007 2.12812 R26 2.12109 0.00000 0.00000 -0.00010 -0.00010 2.12099 R27 2.87765 0.00004 0.00000 0.00055 0.00055 2.87820 R28 2.12808 0.00002 0.00000 -0.00011 -0.00011 2.12797 R29 2.12105 0.00001 0.00000 0.00012 0.00012 2.12118 A1 1.90279 0.00001 0.00000 -0.00027 -0.00027 1.90251 A2 2.35201 -0.00001 0.00000 0.00012 0.00012 2.35213 A3 2.02834 0.00000 0.00000 0.00016 0.00016 2.02850 A4 1.86740 0.00005 0.00000 0.00029 0.00029 1.86769 A5 2.10381 -0.00001 0.00000 -0.00003 -0.00003 2.10378 A6 1.74197 0.00003 0.00000 0.00177 0.00177 1.74374 A7 1.56453 -0.00002 0.00000 0.00149 0.00149 1.56601 A8 2.20308 -0.00004 0.00000 -0.00162 -0.00162 2.20146 A9 1.87644 0.00001 0.00000 0.00169 0.00168 1.87812 A10 2.31702 -0.00001 0.00000 0.00160 0.00160 2.31862 A11 1.29077 0.00002 0.00000 -0.00027 -0.00026 1.29050 A12 1.86747 0.00002 0.00000 0.00011 0.00011 1.86758 A13 2.20217 0.00000 0.00000 0.00003 0.00003 2.20219 A14 1.87870 -0.00003 0.00000 -0.00170 -0.00170 1.87700 A15 2.31967 -0.00007 0.00000 -0.00241 -0.00241 2.31725 A16 2.10363 -0.00003 0.00000 -0.00030 -0.00030 2.10332 A17 1.74266 0.00007 0.00000 0.00314 0.00314 1.74579 A18 1.56717 0.00002 0.00000 0.00161 0.00161 1.56878 A19 1.28782 0.00004 0.00000 0.00096 0.00096 1.28878 A20 1.90266 0.00002 0.00000 -0.00006 -0.00006 1.90261 A21 2.35198 -0.00002 0.00000 0.00009 0.00009 2.35207 A22 2.02848 0.00000 0.00000 -0.00002 -0.00002 2.02846 A23 1.88439 -0.00009 0.00000 -0.00004 -0.00004 1.88434 A24 1.69024 -0.00003 0.00000 -0.00019 -0.00019 1.69005 A25 1.65423 0.00002 0.00000 0.00111 0.00111 1.65534 A26 2.16033 -0.00003 0.00000 0.00034 0.00034 2.16067 A27 1.42226 0.00006 0.00000 0.00188 0.00188 1.42414 A28 1.44743 -0.00004 0.00000 0.00071 0.00071 1.44814 A29 2.09508 -0.00008 0.00000 -0.00090 -0.00090 2.09417 A30 2.09203 0.00010 0.00000 0.00001 0.00001 2.09204 A31 2.02978 -0.00003 0.00000 -0.00028 -0.00028 2.02950 A32 2.06345 0.00000 0.00000 -0.00045 -0.00045 2.06301 A33 2.10726 -0.00002 0.00000 0.00025 0.00025 2.10752 A34 2.09972 0.00002 0.00000 0.00038 0.00038 2.10010 A35 2.06320 0.00000 0.00000 0.00025 0.00025 2.06345 A36 2.09985 0.00002 0.00000 0.00005 0.00005 2.09990 A37 2.10733 -0.00002 0.00000 -0.00024 -0.00024 2.10708 A38 1.68935 -0.00003 0.00000 0.00036 0.00036 1.68971 A39 1.65615 0.00001 0.00000 -0.00310 -0.00311 1.65304 A40 2.15991 -0.00005 0.00000 0.00029 0.00029 2.16020 A41 1.42064 0.00006 0.00000 0.00302 0.00303 1.42367 A42 1.45104 -0.00001 0.00000 -0.00423 -0.00423 1.44681 A43 2.09533 -0.00009 0.00000 -0.00206 -0.00206 2.09327 A44 2.09201 0.00007 0.00000 0.00198 0.00197 2.09398 A45 2.02878 0.00003 0.00000 0.00051 0.00052 2.02930 A46 1.87529 0.00002 0.00000 -0.00017 -0.00017 1.87511 A47 1.92194 -0.00005 0.00000 -0.00035 -0.00034 1.92160 A48 1.98211 -0.00004 0.00000 -0.00005 -0.00005 1.98206 A49 1.85723 0.00001 0.00000 0.00051 0.00051 1.85774 A50 1.90402 -0.00002 0.00000 -0.00068 -0.00067 1.90334 A51 1.91852 0.00007 0.00000 0.00074 0.00074 1.91926 A52 1.98231 -0.00009 0.00000 -0.00065 -0.00065 1.98166 A53 1.87505 0.00005 0.00000 0.00093 0.00093 1.87598 A54 1.92162 -0.00001 0.00000 -0.00073 -0.00073 1.92089 A55 1.90370 0.00000 0.00000 0.00042 0.00042 1.90412 A56 1.91900 0.00005 0.00000 -0.00023 -0.00023 1.91876 A57 1.85740 0.00000 0.00000 0.00037 0.00037 1.85777 D1 0.00831 -0.00002 0.00000 -0.00241 -0.00241 0.00590 D2 2.69389 -0.00003 0.00000 -0.00550 -0.00550 2.68839 D3 -1.94380 -0.00005 0.00000 -0.00505 -0.00505 -1.94885 D4 -2.34910 -0.00002 0.00000 -0.00487 -0.00487 -2.35397 D5 -3.12185 -0.00001 0.00000 -0.00311 -0.00311 -3.12496 D6 -0.43627 -0.00003 0.00000 -0.00619 -0.00619 -0.44246 D7 1.20922 -0.00005 0.00000 -0.00574 -0.00574 1.20348 D8 0.80393 -0.00002 0.00000 -0.00557 -0.00557 0.79836 D9 -0.01167 0.00001 0.00000 0.00226 0.00226 -0.00941 D10 3.12087 0.00001 0.00000 0.00281 0.00281 3.12369 D11 -0.00174 0.00002 0.00000 0.00157 0.00157 -0.00017 D12 2.64822 0.00000 0.00000 0.00113 0.00113 2.64935 D13 -1.86141 -0.00005 0.00000 -0.00132 -0.00131 -1.86272 D14 -1.85524 0.00000 0.00000 0.00048 0.00048 -1.85476 D15 -2.65383 0.00002 0.00000 0.00429 0.00429 -2.64955 D16 -0.00388 0.00000 0.00000 0.00386 0.00385 -0.00002 D17 1.76968 -0.00005 0.00000 0.00141 0.00141 1.77109 D18 1.77585 0.00000 0.00000 0.00320 0.00320 1.77905 D19 1.85620 0.00008 0.00000 0.00438 0.00438 1.86057 D20 -1.77703 0.00006 0.00000 0.00394 0.00394 -1.77309 D21 -0.00347 0.00000 0.00000 0.00150 0.00150 -0.00197 D22 0.00269 0.00006 0.00000 0.00329 0.00329 0.00598 D23 1.84623 0.00004 0.00000 0.00500 0.00500 1.85123 D24 -1.78700 0.00003 0.00000 0.00457 0.00457 -1.78243 D25 -0.01344 -0.00003 0.00000 0.00212 0.00212 -0.01132 D26 -0.00727 0.00002 0.00000 0.00391 0.00391 -0.00336 D27 0.94476 0.00004 0.00000 -0.00002 -0.00002 0.94474 D28 3.05459 0.00014 0.00000 0.00017 0.00017 3.05476 D29 -1.00028 -0.00002 0.00000 -0.00158 -0.00158 -1.00186 D30 1.10955 0.00008 0.00000 -0.00139 -0.00139 1.10816 D31 -0.00537 -0.00001 0.00000 -0.00024 -0.00023 -0.00561 D32 3.12432 0.00004 0.00000 0.00126 0.00126 3.12558 D33 -2.68870 -0.00001 0.00000 0.00007 0.00007 -2.68864 D34 0.44098 0.00005 0.00000 0.00156 0.00156 0.44255 D35 1.94951 -0.00002 0.00000 -0.00080 -0.00080 1.94871 D36 -1.20399 0.00003 0.00000 0.00069 0.00069 -1.20329 D37 2.35607 -0.00007 0.00000 -0.00213 -0.00213 2.35394 D38 -0.79743 -0.00002 0.00000 -0.00064 -0.00064 -0.79806 D39 1.00657 0.00001 0.00000 -0.00145 -0.00145 1.00512 D40 -1.10345 -0.00005 0.00000 -0.00294 -0.00294 -1.10639 D41 -0.93953 -0.00003 0.00000 -0.00232 -0.00232 -0.94185 D42 -3.04955 -0.00010 0.00000 -0.00381 -0.00381 -3.05336 D43 0.01058 0.00000 0.00000 -0.00128 -0.00128 0.00930 D44 -3.12159 -0.00004 0.00000 -0.00247 -0.00247 -3.12406 D45 1.14840 0.00004 0.00000 0.00107 0.00107 1.14947 D46 -1.82279 0.00002 0.00000 -0.00020 -0.00021 -1.82299 D47 1.19693 0.00002 0.00000 0.00113 0.00113 1.19807 D48 -1.77425 0.00000 0.00000 -0.00014 -0.00014 -1.77439 D49 2.94985 0.00002 0.00000 0.00329 0.00329 2.95314 D50 -0.02134 0.00000 0.00000 0.00202 0.00202 -0.01932 D51 -0.58887 0.00001 0.00000 -0.00013 -0.00013 -0.58899 D52 2.72313 -0.00001 0.00000 -0.00140 -0.00140 2.72173 D53 2.98145 0.00000 0.00000 0.00500 0.00500 2.98645 D54 0.96558 0.00000 0.00000 0.00467 0.00467 0.97025 D55 -1.19444 -0.00003 0.00000 0.00400 0.00400 -1.19044 D56 2.55606 0.00004 0.00000 0.00461 0.00461 2.56067 D57 0.54019 0.00003 0.00000 0.00428 0.00428 0.54447 D58 -1.61983 0.00001 0.00000 0.00361 0.00361 -1.61621 D59 -1.54395 0.00000 0.00000 0.00545 0.00545 -1.53850 D60 2.72337 0.00000 0.00000 0.00512 0.00512 2.72849 D61 0.56335 -0.00003 0.00000 0.00445 0.00445 0.56780 D62 1.21489 -0.00002 0.00000 0.00201 0.00201 1.21691 D63 -0.80097 -0.00002 0.00000 0.00168 0.00168 -0.79929 D64 -2.96099 -0.00005 0.00000 0.00102 0.00102 -2.95997 D65 -0.00022 -0.00001 0.00000 -0.00087 -0.00087 -0.00109 D66 -2.97180 -0.00002 0.00000 -0.00124 -0.00124 -2.97305 D67 2.97174 0.00001 0.00000 0.00038 0.00038 2.97212 D68 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D69 -1.14976 -0.00003 0.00000 0.00108 0.00108 -1.14868 D70 -1.20136 -0.00002 0.00000 0.00224 0.00224 -1.19912 D71 -2.95192 0.00001 0.00000 -0.00058 -0.00058 -2.95249 D72 0.58921 -0.00002 0.00000 -0.00191 -0.00191 0.58730 D73 1.82107 -0.00001 0.00000 0.00148 0.00148 1.82255 D74 1.76947 0.00000 0.00000 0.00263 0.00263 1.77210 D75 0.01891 0.00002 0.00000 -0.00018 -0.00018 0.01873 D76 -2.72315 -0.00001 0.00000 -0.00151 -0.00151 -2.72466 D77 1.19437 0.00002 0.00000 0.00521 0.00520 1.19957 D78 -2.98194 0.00000 0.00000 0.00598 0.00597 -2.97597 D79 -0.96617 0.00002 0.00000 0.00655 0.00655 -0.95963 D80 1.62138 -0.00001 0.00000 0.00450 0.00450 1.62588 D81 -2.55493 -0.00004 0.00000 0.00527 0.00527 -2.54966 D82 -0.53916 -0.00001 0.00000 0.00584 0.00585 -0.53332 D83 -0.56352 0.00004 0.00000 0.00626 0.00626 -0.55726 D84 1.54335 0.00002 0.00000 0.00703 0.00703 1.55039 D85 -2.72406 0.00004 0.00000 0.00761 0.00761 -2.71646 D86 2.96288 0.00004 0.00000 0.00557 0.00557 2.96844 D87 -1.21344 0.00002 0.00000 0.00634 0.00633 -1.20710 D88 0.80233 0.00004 0.00000 0.00691 0.00691 0.80924 D89 0.00003 0.00000 0.00000 -0.00708 -0.00708 -0.00706 D90 -2.09064 0.00000 0.00000 -0.00814 -0.00814 -2.09878 D91 2.16200 -0.00003 0.00000 -0.00869 -0.00869 2.15330 D92 2.09108 0.00000 0.00000 -0.00780 -0.00780 2.08327 D93 0.00041 -0.00001 0.00000 -0.00886 -0.00886 -0.00845 D94 -2.03014 -0.00004 0.00000 -0.00941 -0.00942 -2.03955 D95 -2.16185 0.00004 0.00000 -0.00716 -0.00716 -2.16901 D96 2.03066 0.00004 0.00000 -0.00822 -0.00822 2.02245 D97 0.00012 0.00001 0.00000 -0.00877 -0.00877 -0.00865 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.017128 0.001800 NO RMS Displacement 0.002980 0.001200 NO Predicted change in Energy=-3.855300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443706 -1.139180 -0.260535 2 6 0 0.245954 -0.702611 -1.030368 3 6 0 0.246168 0.705519 -1.029070 4 6 0 1.443933 1.140136 -0.258219 5 1 0 -0.182835 -1.346326 -1.802575 6 1 0 -0.182140 1.351372 -1.799612 7 8 0 2.136503 -0.000056 0.195234 8 8 0 1.929481 -2.219526 0.033805 9 8 0 1.929746 2.219771 0.038682 10 6 0 -1.317963 -1.357738 0.311504 11 6 0 -0.849780 -0.698807 1.445906 12 6 0 -0.852201 0.698511 1.446082 13 6 0 -1.321237 1.356540 0.311804 14 1 0 -1.166979 -2.444456 0.203852 15 1 0 -0.343627 -1.253768 2.250392 16 1 0 -0.347769 1.254852 2.250749 17 1 0 -1.172724 2.443644 0.205646 18 6 0 -2.426882 -0.763047 -0.487721 19 1 0 -3.395662 -1.128604 -0.044936 20 1 0 -2.393324 -1.149228 -1.541037 21 6 0 -2.425539 0.760023 -0.491930 22 1 0 -3.397036 1.130515 -0.059528 23 1 0 -2.382171 1.139821 -1.547311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489243 0.000000 3 C 2.329733 1.408131 0.000000 4 C 2.279316 2.329610 1.489209 0.000000 5 H 2.250874 1.092947 2.234373 3.348717 0.000000 6 H 3.348877 2.234692 1.092844 2.250472 2.697700 7 O 1.409005 2.360055 2.360111 1.409010 3.344101 8 O 1.220558 2.503549 3.538239 3.407104 2.932004 9 O 3.407098 3.538127 2.503495 1.220564 4.535447 10 C 2.828747 2.162325 2.915592 3.767230 2.399579 11 C 2.892394 2.707874 3.049383 3.398068 3.378865 12 C 3.400123 3.049901 2.707922 2.893424 3.896561 13 C 3.768434 2.915067 2.162990 2.831593 3.615528 14 H 2.955516 2.560020 3.665982 4.458662 2.490015 15 H 3.084225 3.378575 3.865428 3.901189 4.057211 16 H 3.904781 3.866510 3.378127 3.085170 4.819001 17 H 4.460903 3.665965 2.561026 2.959932 4.401898 18 C 3.895451 2.728034 3.097570 4.319488 2.665483 19 H 4.844179 3.796566 4.194693 5.349238 3.668644 20 H 4.045069 2.725076 3.266361 4.648800 2.234617 21 C 4.316430 3.092910 2.725713 3.895115 3.344282 22 H 5.350205 4.192167 3.793886 4.845054 4.416339 23 H 4.635404 3.250974 2.713920 4.037429 3.329139 6 7 8 9 10 6 H 0.000000 7 O 3.343931 0.000000 8 O 4.535601 2.234941 0.000000 9 O 2.931468 2.234925 4.439299 0.000000 10 C 3.617483 3.713509 3.371303 4.839485 0.000000 11 C 3.896455 3.312146 3.468559 4.268974 1.392929 12 C 3.377831 3.314358 4.271676 3.469040 2.394234 13 C 2.399092 3.716168 4.840733 3.374707 2.714280 14 H 4.403644 4.109520 3.109272 5.601071 1.102425 15 H 4.818232 3.456372 3.318579 4.703760 2.172424 16 H 4.054895 3.459991 4.708716 3.318340 3.395228 17 H 2.489050 4.113728 5.603424 3.115015 3.805628 18 C 3.351222 4.676864 4.622901 5.306082 1.490677 19 H 4.422204 5.651207 5.436308 6.291151 2.120468 20 H 3.348014 4.985435 4.723590 5.703911 2.152158 21 C 2.663187 4.675697 5.302859 4.623951 2.521338 22 H 3.662271 5.653596 6.293113 5.437898 3.263681 23 H 2.224533 4.975359 5.689946 4.719566 3.290218 11 12 13 14 15 11 C 0.000000 12 C 1.397320 0.000000 13 C 2.394350 1.392690 0.000000 14 H 2.165780 3.394180 3.805656 0.000000 15 H 1.100622 2.171855 3.395225 2.506785 0.000000 16 H 2.171767 1.100662 2.171978 4.306480 2.508623 17 H 3.393750 2.164927 1.102325 4.888103 4.305722 18 C 2.496055 2.890565 2.520782 2.211959 3.475344 19 H 2.981418 3.468527 3.256754 2.600074 3.820878 20 H 3.392231 3.835632 3.295643 2.495230 4.311278 21 C 2.892475 2.497012 1.490404 3.512374 3.988739 22 H 3.478687 2.988256 2.120829 4.221722 4.510414 23 H 3.832509 3.390570 2.151478 4.170168 4.930261 16 17 18 19 20 16 H 0.000000 17 H 2.505239 0.000000 18 C 3.986708 3.512340 0.000000 19 H 4.498965 4.214879 1.126155 0.000000 20 H 4.933714 4.177259 1.122380 1.800950 0.000000 21 C 3.476244 2.211501 1.523076 2.169759 2.178739 22 H 3.827645 2.596572 2.170283 2.259167 2.898195 23 H 4.310137 2.497113 2.178448 2.903454 2.289084 21 22 23 21 C 0.000000 22 H 1.126074 0.000000 23 H 1.122478 1.800982 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 -1.465906 1.140108 -0.243439 2 6 0 -0.277019 0.703471 -1.026854 3 6 0 -0.277984 -0.704660 -1.026592 4 6 0 -1.467347 -1.139208 -0.242801 5 1 0 0.143515 1.347530 -1.803302 6 1 0 0.141386 -1.350169 -1.802321 7 8 0 -2.154216 0.001017 0.219159 8 8 0 -1.947794 2.220495 0.057077 9 8 0 -1.950419 -2.218803 0.058683 10 6 0 1.302066 1.356762 0.298043 11 6 0 0.846156 0.697239 1.437090 12 6 0 0.847820 -0.700080 1.436209 13 6 0 1.303867 -1.357517 0.296304 14 1 0 1.150486 2.443640 0.192876 15 1 0 0.349275 1.251872 2.247559 16 1 0 0.352056 -1.256749 2.246020 17 1 0 1.153593 -2.444462 0.191001 18 6 0 2.401713 0.762071 -0.513892 19 1 0 3.375551 1.126781 -0.081628 20 1 0 2.356665 1.149053 -1.566484 21 6 0 2.399496 -0.760994 -0.519209 22 1 0 3.375535 -1.132328 -0.097900 23 1 0 2.344199 -1.139984 -1.574322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574549 0.8583377 0.6511833 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6365960308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515031840541E-01 A.U. after 18 cycles Convg = 0.7207D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059824 0.000060893 -0.000059659 2 6 0.000050019 -0.000161875 -0.000061341 3 6 0.000150713 0.000115202 0.000025537 4 6 0.000044871 -0.000014791 0.000014133 5 1 -0.000002096 -0.000027682 0.000034346 6 1 0.000013790 0.000035557 -0.000055398 7 8 -0.000000574 -0.000005052 0.000009870 8 8 -0.000014918 0.000009354 0.000020821 9 8 -0.000004104 -0.000022227 0.000006681 10 6 -0.000246675 -0.000061305 -0.000005025 11 6 0.000031037 -0.000060287 0.000016887 12 6 0.000154556 -0.000058159 0.000140512 13 6 -0.000118038 0.000240160 -0.000029497 14 1 -0.000035119 0.000050276 0.000008081 15 1 0.000024485 -0.000004547 -0.000018730 16 1 -0.000013818 -0.000004375 0.000010030 17 1 -0.000036832 0.000058986 -0.000044801 18 6 -0.000017295 -0.000016141 0.000044622 19 1 0.000010633 -0.000028598 -0.000012841 20 1 0.000032012 0.000034834 -0.000003711 21 6 -0.000007073 -0.000113897 -0.000056387 22 1 0.000003047 -0.000031663 0.000012339 23 1 -0.000078445 0.000005338 0.000003533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246675 RMS 0.000068175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206588 RMS 0.000032414 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04582 0.00076 0.00199 0.00735 0.00770 Eigenvalues --- 0.00811 0.01007 0.01223 0.01322 0.01408 Eigenvalues --- 0.01450 0.01717 0.02183 0.02254 0.02289 Eigenvalues --- 0.02711 0.02979 0.03185 0.03306 0.03420 Eigenvalues --- 0.03779 0.03884 0.05181 0.05525 0.05619 Eigenvalues --- 0.06000 0.06556 0.06568 0.07083 0.07127 Eigenvalues --- 0.07761 0.09470 0.10555 0.10725 0.11305 Eigenvalues --- 0.12864 0.14293 0.16806 0.16880 0.23234 Eigenvalues --- 0.26944 0.27379 0.27737 0.29261 0.30795 Eigenvalues --- 0.31972 0.32088 0.32822 0.34523 0.34741 Eigenvalues --- 0.35683 0.35689 0.38205 0.38974 0.40017 Eigenvalues --- 0.40254 0.41032 0.41710 0.50300 0.57426 Eigenvalues --- 0.67835 1.17749 1.18655 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D15 1 -0.42447 -0.41738 -0.24521 -0.23931 0.16436 D12 R15 R14 D34 D33 1 -0.16295 -0.15475 -0.15235 0.14723 0.14688 RFO step: Lambda0=1.544664340D-07 Lambda=-2.33779463D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131292 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81426 0.00000 0.00000 -0.00010 -0.00010 2.81416 R2 2.66263 0.00000 0.00000 -0.00002 -0.00002 2.66261 R3 2.30652 -0.00001 0.00000 0.00002 0.00002 2.30654 R4 2.66098 0.00015 0.00000 0.00047 0.00047 2.66146 R5 2.06537 -0.00001 0.00000 -0.00006 -0.00006 2.06531 R6 4.08620 0.00008 0.00000 0.00079 0.00079 4.08700 R7 4.83774 0.00003 0.00000 0.00078 0.00078 4.83852 R8 2.81420 0.00003 0.00000 0.00011 0.00011 2.81431 R9 2.06518 0.00004 0.00000 0.00017 0.00017 2.06534 R10 4.08746 0.00005 0.00000 -0.00117 -0.00117 4.08629 R11 4.83964 0.00005 0.00000 -0.00070 -0.00070 4.83894 R12 2.66264 0.00000 0.00000 -0.00009 -0.00009 2.66255 R13 2.30653 -0.00002 0.00000 0.00000 0.00000 2.30653 R14 4.53455 0.00002 0.00000 0.00056 0.00056 4.53510 R15 4.53363 0.00006 0.00000 -0.00006 -0.00006 4.53356 R16 2.63226 0.00003 0.00000 0.00012 0.00012 2.63238 R17 2.08328 -0.00007 0.00000 -0.00010 -0.00010 2.08318 R18 2.81697 -0.00005 0.00000 -0.00032 -0.00032 2.81665 R19 2.64055 0.00006 0.00000 -0.00006 -0.00006 2.64050 R20 2.07987 0.00000 0.00000 0.00002 0.00002 2.07989 R21 2.63180 0.00021 0.00000 0.00067 0.00067 2.63247 R22 2.07995 0.00000 0.00000 -0.00004 -0.00004 2.07991 R23 2.08309 0.00003 0.00000 0.00008 0.00008 2.08317 R24 2.81646 0.00015 0.00000 0.00033 0.00033 2.81678 R25 2.12812 0.00000 0.00000 -0.00004 -0.00004 2.12809 R26 2.12099 -0.00001 0.00000 0.00006 0.00006 2.12105 R27 2.87820 0.00000 0.00000 -0.00017 -0.00017 2.87803 R28 2.12797 -0.00001 0.00000 0.00006 0.00006 2.12803 R29 2.12118 0.00000 0.00000 -0.00006 -0.00006 2.12112 A1 1.90251 0.00003 0.00000 0.00014 0.00014 1.90265 A2 2.35213 -0.00001 0.00000 -0.00005 -0.00005 2.35208 A3 2.02850 -0.00002 0.00000 -0.00008 -0.00008 2.02842 A4 1.86769 -0.00003 0.00000 -0.00010 -0.00010 1.86759 A5 2.10378 0.00001 0.00000 -0.00005 -0.00005 2.10373 A6 1.74374 0.00002 0.00000 0.00025 0.00025 1.74399 A7 1.56601 0.00004 0.00000 0.00014 0.00014 1.56615 A8 2.20146 0.00002 0.00000 0.00025 0.00025 2.20171 A9 1.87812 0.00001 0.00000 -0.00035 -0.00036 1.87777 A10 2.31862 -0.00001 0.00000 -0.00046 -0.00046 2.31815 A11 1.29050 -0.00002 0.00000 0.00010 0.00010 1.29060 A12 1.86758 -0.00001 0.00000 -0.00011 -0.00011 1.86746 A13 2.20219 0.00001 0.00000 -0.00033 -0.00033 2.20186 A14 1.87700 -0.00002 0.00000 0.00036 0.00036 1.87736 A15 2.31725 -0.00001 0.00000 0.00044 0.00044 2.31770 A16 2.10332 0.00001 0.00000 -0.00011 -0.00011 2.10321 A17 1.74579 0.00002 0.00000 0.00026 0.00026 1.74605 A18 1.56878 0.00003 0.00000 0.00070 0.00070 1.56948 A19 1.28878 -0.00002 0.00000 -0.00003 -0.00003 1.28874 A20 1.90261 0.00000 0.00000 0.00007 0.00007 1.90268 A21 2.35207 0.00001 0.00000 -0.00004 -0.00004 2.35203 A22 2.02846 -0.00001 0.00000 -0.00003 -0.00003 2.02843 A23 1.88434 0.00002 0.00000 0.00000 0.00000 1.88435 A24 1.69005 -0.00003 0.00000 -0.00047 -0.00046 1.68959 A25 1.65534 0.00003 0.00000 -0.00020 -0.00020 1.65514 A26 2.16067 -0.00004 0.00000 -0.00054 -0.00054 2.16013 A27 1.42414 -0.00001 0.00000 0.00022 0.00022 1.42436 A28 1.44814 0.00004 0.00000 -0.00035 -0.00035 1.44779 A29 2.09417 -0.00001 0.00000 -0.00008 -0.00008 2.09409 A30 2.09204 0.00003 0.00000 0.00047 0.00047 2.09251 A31 2.02950 -0.00001 0.00000 -0.00016 -0.00016 2.02934 A32 2.06301 0.00003 0.00000 0.00016 0.00016 2.06317 A33 2.10752 -0.00002 0.00000 -0.00024 -0.00024 2.10728 A34 2.10010 0.00000 0.00000 -0.00002 -0.00002 2.10007 A35 2.06345 -0.00003 0.00000 -0.00013 -0.00014 2.06332 A36 2.09990 0.00001 0.00000 0.00015 0.00015 2.10005 A37 2.10708 0.00002 0.00000 0.00005 0.00005 2.10713 A38 1.68971 -0.00003 0.00000 -0.00073 -0.00073 1.68898 A39 1.65304 0.00002 0.00000 0.00178 0.00178 1.65482 A40 2.16020 -0.00003 0.00000 -0.00071 -0.00071 2.15949 A41 1.42367 -0.00002 0.00000 -0.00032 -0.00032 1.42334 A42 1.44681 0.00005 0.00000 0.00217 0.00217 1.44898 A43 2.09327 0.00005 0.00000 0.00068 0.00068 2.09395 A44 2.09398 -0.00006 0.00000 -0.00089 -0.00089 2.09309 A45 2.02930 0.00002 0.00000 -0.00026 -0.00026 2.02904 A46 1.87511 -0.00004 0.00000 0.00013 0.00013 1.87525 A47 1.92160 0.00001 0.00000 -0.00009 -0.00009 1.92150 A48 1.98206 0.00003 0.00000 -0.00016 -0.00016 1.98190 A49 1.85774 0.00001 0.00000 0.00002 0.00002 1.85776 A50 1.90334 0.00002 0.00000 0.00036 0.00037 1.90371 A51 1.91926 -0.00003 0.00000 -0.00024 -0.00023 1.91902 A52 1.98166 0.00002 0.00000 0.00038 0.00038 1.98204 A53 1.87598 0.00001 0.00000 -0.00036 -0.00036 1.87562 A54 1.92089 0.00002 0.00000 0.00033 0.00033 1.92122 A55 1.90412 -0.00002 0.00000 -0.00032 -0.00032 1.90380 A56 1.91876 -0.00002 0.00000 0.00008 0.00008 1.91885 A57 1.85777 -0.00001 0.00000 -0.00016 -0.00016 1.85760 D1 0.00590 0.00001 0.00000 0.00019 0.00019 0.00609 D2 2.68839 0.00001 0.00000 0.00045 0.00045 2.68884 D3 -1.94885 0.00000 0.00000 0.00051 0.00051 -1.94834 D4 -2.35397 0.00001 0.00000 0.00066 0.00066 -2.35331 D5 -3.12496 -0.00001 0.00000 -0.00023 -0.00023 -3.12519 D6 -0.44246 0.00000 0.00000 0.00003 0.00003 -0.44244 D7 1.20348 -0.00002 0.00000 0.00009 0.00009 1.20357 D8 0.79836 -0.00001 0.00000 0.00024 0.00024 0.79860 D9 -0.00941 0.00000 0.00000 -0.00005 -0.00005 -0.00945 D10 3.12369 0.00001 0.00000 0.00029 0.00029 3.12397 D11 -0.00017 -0.00001 0.00000 -0.00025 -0.00025 -0.00042 D12 2.64935 0.00000 0.00000 -0.00142 -0.00142 2.64793 D13 -1.86272 -0.00002 0.00000 -0.00064 -0.00064 -1.86336 D14 -1.85476 -0.00004 0.00000 -0.00143 -0.00143 -1.85619 D15 -2.64955 -0.00001 0.00000 -0.00041 -0.00041 -2.64996 D16 -0.00002 0.00000 0.00000 -0.00158 -0.00158 -0.00160 D17 1.77109 -0.00001 0.00000 -0.00080 -0.00080 1.77029 D18 1.77905 -0.00003 0.00000 -0.00159 -0.00159 1.77746 D19 1.86057 0.00001 0.00000 -0.00016 -0.00016 1.86042 D20 -1.77309 0.00001 0.00000 -0.00133 -0.00133 -1.77441 D21 -0.00197 0.00000 0.00000 -0.00055 -0.00055 -0.00252 D22 0.00598 -0.00002 0.00000 -0.00133 -0.00133 0.00465 D23 1.85123 0.00001 0.00000 -0.00042 -0.00042 1.85082 D24 -1.78243 0.00002 0.00000 -0.00159 -0.00159 -1.78401 D25 -0.01132 0.00001 0.00000 -0.00081 -0.00081 -0.01212 D26 -0.00336 -0.00001 0.00000 -0.00160 -0.00160 -0.00495 D27 0.94474 -0.00006 0.00000 0.00017 0.00017 0.94491 D28 3.05476 -0.00003 0.00000 0.00053 0.00053 3.05529 D29 -1.00186 -0.00003 0.00000 0.00028 0.00028 -1.00158 D30 1.10816 -0.00001 0.00000 0.00065 0.00065 1.10881 D31 -0.00561 0.00001 0.00000 0.00023 0.00023 -0.00538 D32 3.12558 0.00001 0.00000 0.00016 0.00016 3.12574 D33 -2.68864 0.00000 0.00000 0.00140 0.00140 -2.68724 D34 0.44255 0.00000 0.00000 0.00133 0.00133 0.44387 D35 1.94871 -0.00001 0.00000 0.00069 0.00069 1.94940 D36 -1.20329 -0.00001 0.00000 0.00062 0.00062 -1.20268 D37 2.35394 0.00000 0.00000 0.00098 0.00098 2.35491 D38 -0.79806 0.00000 0.00000 0.00091 0.00091 -0.79716 D39 1.00512 0.00000 0.00000 0.00080 0.00080 1.00591 D40 -1.10639 0.00007 0.00000 0.00149 0.00149 -1.10490 D41 -0.94185 0.00001 0.00000 0.00070 0.00070 -0.94115 D42 -3.05336 0.00008 0.00000 0.00140 0.00140 -3.05197 D43 0.00930 0.00000 0.00000 -0.00011 -0.00011 0.00919 D44 -3.12406 0.00000 0.00000 -0.00005 -0.00005 -3.12411 D45 1.14947 0.00002 0.00000 -0.00019 -0.00019 1.14928 D46 -1.82299 0.00001 0.00000 0.00048 0.00048 -1.82251 D47 1.19807 0.00004 0.00000 -0.00028 -0.00028 1.19779 D48 -1.77439 0.00004 0.00000 0.00039 0.00039 -1.77400 D49 2.95314 -0.00001 0.00000 -0.00042 -0.00042 2.95273 D50 -0.01932 -0.00001 0.00000 0.00026 0.00026 -0.01906 D51 -0.58899 0.00000 0.00000 0.00023 0.00023 -0.58877 D52 2.72173 -0.00001 0.00000 0.00090 0.00090 2.72263 D53 2.98645 0.00000 0.00000 -0.00243 -0.00243 2.98402 D54 0.97025 0.00000 0.00000 -0.00247 -0.00247 0.96778 D55 -1.19044 0.00001 0.00000 -0.00197 -0.00197 -1.19241 D56 2.56067 0.00000 0.00000 -0.00227 -0.00227 2.55840 D57 0.54447 0.00000 0.00000 -0.00231 -0.00231 0.54216 D58 -1.61621 0.00001 0.00000 -0.00182 -0.00182 -1.61803 D59 -1.53850 -0.00002 0.00000 -0.00300 -0.00300 -1.54150 D60 2.72849 -0.00002 0.00000 -0.00305 -0.00305 2.72544 D61 0.56780 0.00000 0.00000 -0.00255 -0.00255 0.56525 D62 1.21691 -0.00001 0.00000 -0.00237 -0.00237 1.21454 D63 -0.79929 -0.00001 0.00000 -0.00242 -0.00242 -0.80171 D64 -2.95997 0.00000 0.00000 -0.00192 -0.00192 -2.96189 D65 -0.00109 -0.00001 0.00000 0.00053 0.00053 -0.00056 D66 -2.97305 -0.00003 0.00000 0.00011 0.00011 -2.97294 D67 2.97212 0.00000 0.00000 -0.00016 -0.00016 2.97195 D68 0.00016 -0.00002 0.00000 -0.00058 -0.00058 -0.00042 D69 -1.14868 -0.00003 0.00000 -0.00094 -0.00094 -1.14962 D70 -1.19912 -0.00003 0.00000 -0.00131 -0.00131 -1.20043 D71 -2.95249 -0.00002 0.00000 -0.00088 -0.00088 -2.95338 D72 0.58730 -0.00003 0.00000 0.00051 0.00051 0.58780 D73 1.82255 -0.00001 0.00000 -0.00051 -0.00051 1.82204 D74 1.77210 -0.00001 0.00000 -0.00087 -0.00087 1.77123 D75 0.01873 0.00001 0.00000 -0.00045 -0.00045 0.01828 D76 -2.72466 -0.00001 0.00000 0.00094 0.00094 -2.72372 D77 1.19957 -0.00002 0.00000 -0.00282 -0.00282 1.19675 D78 -2.97597 -0.00003 0.00000 -0.00324 -0.00324 -2.97921 D79 -0.95963 -0.00003 0.00000 -0.00346 -0.00346 -0.96309 D80 1.62588 0.00000 0.00000 -0.00259 -0.00259 1.62330 D81 -2.54966 -0.00001 0.00000 -0.00301 -0.00301 -2.55267 D82 -0.53332 -0.00001 0.00000 -0.00323 -0.00323 -0.53655 D83 -0.55726 0.00001 0.00000 -0.00286 -0.00286 -0.56012 D84 1.55039 0.00000 0.00000 -0.00328 -0.00328 1.54711 D85 -2.71646 0.00001 0.00000 -0.00350 -0.00350 -2.71996 D86 2.96844 -0.00001 0.00000 -0.00173 -0.00173 2.96671 D87 -1.20710 -0.00002 0.00000 -0.00215 -0.00215 -1.20926 D88 0.80924 -0.00002 0.00000 -0.00237 -0.00237 0.80687 D89 -0.00706 0.00002 0.00000 0.00370 0.00370 -0.00335 D90 -2.09878 0.00001 0.00000 0.00414 0.00414 -2.09464 D91 2.15330 0.00004 0.00000 0.00448 0.00448 2.15778 D92 2.08327 0.00000 0.00000 0.00402 0.00402 2.08730 D93 -0.00845 0.00000 0.00000 0.00446 0.00446 -0.00399 D94 -2.03955 0.00003 0.00000 0.00480 0.00480 -2.03476 D95 -2.16901 0.00001 0.00000 0.00412 0.00412 -2.16489 D96 2.02245 0.00000 0.00000 0.00456 0.00456 2.02701 D97 -0.00865 0.00003 0.00000 0.00490 0.00490 -0.00376 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009058 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-1.091672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443856 -1.139618 -0.260458 2 6 0 0.246218 -0.702898 -1.030275 3 6 0 0.246631 0.705483 -1.028727 4 6 0 1.444311 1.139650 -0.257378 5 1 0 -0.182656 -1.346614 -1.802387 6 1 0 -0.180587 1.351291 -1.800036 7 8 0 2.136684 -0.000717 0.195785 8 8 0 1.929397 -2.220071 0.033913 9 8 0 1.930176 2.219124 0.040019 10 6 0 -1.318470 -1.357436 0.311662 11 6 0 -0.849878 -0.698058 1.445713 12 6 0 -0.851511 0.699231 1.445294 13 6 0 -1.320986 1.357041 0.310637 14 1 0 -1.167657 -2.444175 0.204526 15 1 0 -0.343430 -1.252943 2.250078 16 1 0 -0.346694 1.255764 2.249555 17 1 0 -1.173059 2.444171 0.203514 18 6 0 -2.426781 -0.763120 -0.488367 19 1 0 -3.395840 -1.130303 -0.047594 20 1 0 -2.391086 -1.147960 -1.542134 21 6 0 -2.426677 0.759866 -0.491019 22 1 0 -3.397375 1.128796 -0.055423 23 1 0 -2.386965 1.140854 -1.546082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489188 0.000000 3 C 2.329803 1.408382 0.000000 4 C 2.279270 2.329760 1.489267 0.000000 5 H 2.250763 1.092914 2.234713 3.348968 0.000000 6 H 3.348693 2.234812 1.092932 2.250529 2.697907 7 O 1.408993 2.360115 2.360180 1.408963 3.344169 8 O 1.220567 2.503478 3.538329 3.407035 2.931842 9 O 3.407043 3.538285 2.503528 1.220563 4.535748 10 C 2.829348 2.162745 2.915788 3.767255 2.399874 11 C 2.892613 2.707761 3.048788 3.397204 3.378753 12 C 3.399951 3.049495 2.706794 2.892034 3.896188 13 C 3.768793 2.915051 2.162370 2.831389 3.615303 14 H 2.956024 2.560434 3.666261 4.458647 2.490496 15 H 3.083833 3.378010 3.864475 3.899725 4.056735 16 H 3.904368 3.865901 3.376681 3.083163 4.818456 17 H 4.461732 3.666146 2.560658 2.960544 4.401657 18 C 3.895577 2.728042 3.097727 4.319634 2.665185 19 H 4.844384 3.796436 4.195274 5.350117 3.667512 20 H 4.043457 2.723133 3.264412 4.646937 2.232568 21 C 4.317663 3.094324 2.727391 3.896584 3.345530 22 H 5.350258 4.192995 3.795431 4.845908 4.417461 23 H 4.639889 3.255630 2.719013 4.042207 3.333492 6 7 8 9 10 6 H 0.000000 7 O 3.343796 0.000000 8 O 4.535420 2.234883 0.000000 9 O 2.931597 2.234862 4.439200 0.000000 10 C 3.618183 3.713786 3.371932 4.839348 0.000000 11 C 3.896494 3.311821 3.469016 4.267860 1.392994 12 C 3.377497 3.313686 4.271742 3.467371 2.394380 13 C 2.399058 3.716474 4.841208 3.374385 2.714479 14 H 4.404331 4.109651 3.109835 5.600893 1.102372 15 H 4.817881 3.455309 3.318505 4.702010 2.172345 16 H 4.054122 3.458885 4.708619 3.315759 3.395379 17 H 2.488694 4.114844 5.604387 3.115678 3.805924 18 C 3.352103 4.677022 4.622961 5.306228 1.490506 19 H 4.423484 5.651904 5.436211 6.292280 2.120405 20 H 3.346501 4.983696 4.722279 5.702085 2.151963 21 C 2.666126 4.677013 5.303862 4.625322 2.520989 22 H 3.666183 5.653735 6.292646 5.438817 3.261587 23 H 2.230892 4.980029 5.694136 4.723991 3.291557 11 12 13 14 15 11 C 0.000000 12 C 1.397290 0.000000 13 C 2.394530 1.393042 0.000000 14 H 2.165746 3.394180 3.805786 0.000000 15 H 1.100631 2.171821 3.395447 2.506525 0.000000 16 H 2.171814 1.100639 2.172304 4.306469 2.508709 17 H 3.394276 2.165693 1.102365 4.888349 4.306432 18 C 2.496302 2.891192 2.521165 2.211659 3.475537 19 H 2.983074 3.471242 3.258869 2.598966 3.822505 20 H 3.391897 3.834988 3.294374 2.495551 4.311008 21 C 2.891845 2.496824 1.490578 3.512092 3.988098 22 H 3.475709 2.986319 2.120729 4.219637 4.507171 23 H 3.833415 3.391309 2.151849 4.171783 4.931240 16 17 18 19 20 16 H 0.000000 17 H 2.506287 0.000000 18 C 3.987339 3.512440 0.000000 19 H 4.501944 4.216713 1.126135 0.000000 20 H 4.932984 4.175437 1.122409 1.800970 0.000000 21 C 3.476059 2.211519 1.522988 2.169940 2.178511 22 H 3.825663 2.597083 2.169986 2.259113 2.899404 23 H 4.310774 2.496655 2.178409 2.901973 2.288820 21 22 23 21 C 0.000000 22 H 1.126103 0.000000 23 H 1.122447 1.800872 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 -1.466303 1.140065 -0.243400 2 6 0 -0.277165 0.704017 -1.026657 3 6 0 -0.277854 -0.704365 -1.026758 4 6 0 -1.467198 -1.139205 -0.242991 5 1 0 0.143454 1.348557 -1.802614 6 1 0 0.140851 -1.349349 -1.803407 7 8 0 -2.154385 0.000763 0.218983 8 8 0 -1.948403 2.220266 0.057481 9 8 0 -1.950038 -2.218934 0.058383 10 6 0 1.302104 1.356671 0.299019 11 6 0 0.845685 0.696051 1.437305 12 6 0 0.847024 -0.701237 1.435228 13 6 0 1.304044 -1.357803 0.294780 14 1 0 1.150364 2.443564 0.194800 15 1 0 0.348096 1.250088 2.247760 16 1 0 0.350833 -1.258617 2.244256 17 1 0 1.154740 -2.444778 0.187990 18 6 0 2.401559 0.763080 -0.513665 19 1 0 3.375413 1.129555 -0.082985 20 1 0 2.354532 1.149166 -1.566531 21 6 0 2.401110 -0.759901 -0.518103 22 1 0 3.376393 -1.129533 -0.093482 23 1 0 2.349893 -1.139640 -1.573122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576301 0.8582449 0.6510798 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6296434298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515044484329E-01 A.U. after 12 cycles Convg = 0.4405D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021615 0.000021277 -0.000025964 2 6 0.000010433 -0.000012710 0.000029360 3 6 0.000029623 0.000022640 0.000000643 4 6 0.000023351 -0.000014969 -0.000028890 5 1 0.000010438 -0.000009561 0.000008746 6 1 -0.000002999 -0.000000099 -0.000001118 7 8 0.000000527 -0.000002157 0.000006241 8 8 -0.000004162 0.000002409 0.000010359 9 8 -0.000004808 -0.000003980 0.000009188 10 6 -0.000067307 -0.000047365 0.000004291 11 6 0.000058606 0.000013710 -0.000012583 12 6 0.000028815 0.000020779 -0.000038482 13 6 -0.000076520 -0.000021057 0.000043171 14 1 -0.000019941 0.000005511 0.000013185 15 1 -0.000000575 -0.000000145 -0.000000853 16 1 -0.000005860 -0.000000286 0.000000401 17 1 -0.000003685 -0.000002727 0.000003309 18 6 -0.000010043 0.000012615 -0.000008484 19 1 -0.000003365 -0.000003478 -0.000011947 20 1 0.000008359 0.000010672 -0.000001545 21 6 0.000007490 0.000012359 -0.000015227 22 1 0.000003936 -0.000005916 0.000012334 23 1 -0.000003928 0.000002477 0.000003865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076520 RMS 0.000020788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029032 RMS 0.000007615 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04503 0.00054 0.00197 0.00691 0.00764 Eigenvalues --- 0.00815 0.01007 0.01218 0.01272 0.01411 Eigenvalues --- 0.01446 0.01722 0.02155 0.02239 0.02256 Eigenvalues --- 0.02703 0.02980 0.03176 0.03306 0.03415 Eigenvalues --- 0.03634 0.03888 0.05173 0.05523 0.05618 Eigenvalues --- 0.06001 0.06553 0.06566 0.07083 0.07129 Eigenvalues --- 0.07731 0.09479 0.10555 0.10724 0.11307 Eigenvalues --- 0.12868 0.14293 0.16806 0.16882 0.23226 Eigenvalues --- 0.26943 0.27375 0.27738 0.29257 0.30793 Eigenvalues --- 0.31972 0.32088 0.32825 0.34522 0.34742 Eigenvalues --- 0.35683 0.35694 0.38204 0.38975 0.40018 Eigenvalues --- 0.40253 0.41025 0.41709 0.50307 0.57427 Eigenvalues --- 0.67854 1.17749 1.18654 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D15 1 -0.42841 -0.41657 -0.24905 -0.23981 0.16369 D12 R15 R14 D2 D33 1 -0.16166 -0.15886 -0.15270 -0.14406 0.14403 RFO step: Lambda0=2.393888661D-08 Lambda=-8.32663364D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268773 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81416 0.00000 0.00000 0.00019 0.00019 2.81435 R2 2.66261 -0.00001 0.00000 -0.00010 -0.00010 2.66251 R3 2.30654 0.00000 0.00000 -0.00002 -0.00002 2.30652 R4 2.66146 0.00001 0.00000 0.00010 0.00010 2.66155 R5 2.06531 0.00000 0.00000 0.00016 0.00016 2.06547 R6 4.08700 0.00001 0.00000 -0.00075 -0.00075 4.08624 R7 4.83852 0.00001 0.00000 -0.00036 -0.00036 4.83816 R8 2.81431 0.00000 0.00000 -0.00007 -0.00007 2.81424 R9 2.06534 0.00000 0.00000 -0.00003 -0.00003 2.06531 R10 4.08629 0.00002 0.00000 0.00078 0.00078 4.08707 R11 4.83894 0.00001 0.00000 -0.00006 -0.00006 4.83889 R12 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R13 2.30653 0.00000 0.00000 0.00000 0.00000 2.30653 R14 4.53510 0.00000 0.00000 -0.00055 -0.00055 4.53455 R15 4.53356 0.00001 0.00000 0.00134 0.00134 4.53490 R16 2.63238 0.00001 0.00000 0.00021 0.00021 2.63259 R17 2.08318 -0.00001 0.00000 0.00002 0.00002 2.08320 R18 2.81665 0.00002 0.00000 0.00017 0.00017 2.81682 R19 2.64050 0.00000 0.00000 0.00005 0.00005 2.64055 R20 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R21 2.63247 -0.00003 0.00000 -0.00015 -0.00015 2.63232 R22 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07990 R23 2.08317 -0.00001 0.00000 0.00001 0.00002 2.08318 R24 2.81678 -0.00001 0.00000 -0.00011 -0.00011 2.81667 R25 2.12809 0.00000 0.00000 -0.00006 -0.00006 2.12802 R26 2.12105 0.00000 0.00000 0.00006 0.00006 2.12110 R27 2.87803 0.00000 0.00000 -0.00011 -0.00011 2.87792 R28 2.12803 0.00000 0.00000 0.00005 0.00005 2.12808 R29 2.12112 0.00000 0.00000 -0.00007 -0.00007 2.12105 A1 1.90265 0.00001 0.00000 0.00002 0.00002 1.90267 A2 2.35208 0.00000 0.00000 -0.00002 -0.00002 2.35206 A3 2.02842 -0.00001 0.00000 -0.00001 -0.00001 2.02841 A4 1.86759 -0.00001 0.00000 -0.00008 -0.00008 1.86751 A5 2.10373 0.00000 0.00000 -0.00064 -0.00064 2.10309 A6 1.74399 0.00001 0.00000 0.00137 0.00137 1.74536 A7 1.56615 0.00001 0.00000 0.00251 0.00251 1.56866 A8 2.20171 0.00001 0.00000 0.00010 0.00010 2.20181 A9 1.87777 0.00000 0.00000 -0.00010 -0.00010 1.87766 A10 2.31815 -0.00001 0.00000 -0.00004 -0.00005 2.31811 A11 1.29060 -0.00001 0.00000 -0.00134 -0.00134 1.28927 A12 1.86746 0.00000 0.00000 0.00000 0.00000 1.86747 A13 2.20186 0.00000 0.00000 0.00005 0.00005 2.20191 A14 1.87736 0.00000 0.00000 0.00017 0.00017 1.87753 A15 2.31770 -0.00001 0.00000 0.00019 0.00018 2.31787 A16 2.10321 0.00000 0.00000 0.00029 0.00028 2.10350 A17 1.74605 0.00001 0.00000 -0.00131 -0.00131 1.74475 A18 1.56948 0.00001 0.00000 -0.00231 -0.00231 1.56716 A19 1.28874 0.00000 0.00000 0.00140 0.00140 1.29014 A20 1.90268 0.00001 0.00000 0.00006 0.00005 1.90273 A21 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35202 A22 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A23 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A24 1.68959 -0.00002 0.00000 -0.00087 -0.00087 1.68872 A25 1.65514 0.00001 0.00000 0.00004 0.00004 1.65518 A26 2.16013 -0.00002 0.00000 -0.00094 -0.00094 2.15919 A27 1.42436 0.00000 0.00000 -0.00128 -0.00128 1.42308 A28 1.44779 0.00001 0.00000 0.00144 0.00144 1.44923 A29 2.09409 0.00000 0.00000 0.00026 0.00026 2.09435 A30 2.09251 0.00000 0.00000 0.00030 0.00030 2.09281 A31 2.02934 0.00001 0.00000 -0.00029 -0.00029 2.02905 A32 2.06317 0.00000 0.00000 0.00013 0.00013 2.06329 A33 2.10728 0.00000 0.00000 -0.00009 -0.00009 2.10719 A34 2.10007 0.00000 0.00000 -0.00006 -0.00006 2.10001 A35 2.06332 0.00001 0.00000 -0.00001 -0.00001 2.06331 A36 2.10005 0.00000 0.00000 -0.00006 -0.00006 2.09999 A37 2.10713 0.00000 0.00000 0.00014 0.00014 2.10728 A38 1.68898 -0.00001 0.00000 0.00005 0.00005 1.68903 A39 1.65482 0.00001 0.00000 0.00032 0.00032 1.65513 A40 2.15949 -0.00001 0.00000 0.00006 0.00005 2.15954 A41 1.42334 0.00000 0.00000 0.00080 0.00080 1.42415 A42 1.44898 0.00000 0.00000 -0.00083 -0.00083 1.44815 A43 2.09395 -0.00001 0.00000 0.00015 0.00015 2.09410 A44 2.09309 0.00001 0.00000 -0.00034 -0.00034 2.09275 A45 2.02904 0.00000 0.00000 0.00022 0.00022 2.02926 A46 1.87525 0.00000 0.00000 0.00031 0.00031 1.87555 A47 1.92150 0.00000 0.00000 -0.00029 -0.00029 1.92122 A48 1.98190 0.00000 0.00000 0.00024 0.00024 1.98213 A49 1.85776 0.00000 0.00000 -0.00014 -0.00014 1.85761 A50 1.90371 0.00000 0.00000 0.00009 0.00009 1.90380 A51 1.91902 0.00000 0.00000 -0.00021 -0.00021 1.91881 A52 1.98204 0.00000 0.00000 -0.00006 -0.00006 1.98197 A53 1.87562 0.00000 0.00000 -0.00040 -0.00040 1.87522 A54 1.92122 0.00000 0.00000 0.00031 0.00031 1.92153 A55 1.90380 0.00000 0.00000 -0.00008 -0.00008 1.90372 A56 1.91885 0.00000 0.00000 0.00011 0.00011 1.91895 A57 1.85760 0.00000 0.00000 0.00012 0.00012 1.85772 D1 0.00609 0.00000 0.00000 -0.00119 -0.00119 0.00489 D2 2.68884 0.00000 0.00000 -0.00232 -0.00232 2.68651 D3 -1.94834 0.00000 0.00000 -0.00161 -0.00160 -1.94995 D4 -2.35331 0.00000 0.00000 -0.00220 -0.00220 -2.35551 D5 -3.12519 0.00000 0.00000 -0.00095 -0.00095 -3.12614 D6 -0.44244 0.00000 0.00000 -0.00208 -0.00208 -0.44452 D7 1.20357 -0.00001 0.00000 -0.00137 -0.00137 1.20220 D8 0.79860 0.00000 0.00000 -0.00196 -0.00196 0.79664 D9 -0.00945 0.00000 0.00000 0.00065 0.00065 -0.00880 D10 3.12397 0.00000 0.00000 0.00046 0.00046 3.12443 D11 -0.00042 0.00000 0.00000 0.00121 0.00121 0.00079 D12 2.64793 0.00000 0.00000 0.00199 0.00199 2.64993 D13 -1.86336 -0.00001 0.00000 0.00262 0.00262 -1.86074 D14 -1.85619 -0.00001 0.00000 0.00454 0.00454 -1.85165 D15 -2.64996 0.00001 0.00000 0.00268 0.00268 -2.64727 D16 -0.00160 0.00000 0.00000 0.00346 0.00346 0.00186 D17 1.77029 0.00000 0.00000 0.00409 0.00409 1.77438 D18 1.77746 0.00000 0.00000 0.00601 0.00601 1.78346 D19 1.86042 0.00001 0.00000 0.00268 0.00268 1.86310 D20 -1.77441 0.00001 0.00000 0.00346 0.00346 -1.77095 D21 -0.00252 0.00000 0.00000 0.00409 0.00409 0.00157 D22 0.00465 0.00000 0.00000 0.00601 0.00601 0.01066 D23 1.85082 0.00001 0.00000 0.00483 0.00483 1.85565 D24 -1.78401 0.00001 0.00000 0.00561 0.00561 -1.77841 D25 -0.01212 0.00000 0.00000 0.00623 0.00623 -0.00589 D26 -0.00495 0.00000 0.00000 0.00815 0.00815 0.00320 D27 0.94491 -0.00001 0.00000 -0.00315 -0.00315 0.94176 D28 3.05529 -0.00001 0.00000 -0.00298 -0.00299 3.05231 D29 -1.00158 0.00000 0.00000 -0.00359 -0.00359 -1.00517 D30 1.10881 -0.00001 0.00000 -0.00343 -0.00343 1.10538 D31 -0.00538 0.00000 0.00000 -0.00086 -0.00086 -0.00624 D32 3.12574 0.00000 0.00000 -0.00047 -0.00047 3.12527 D33 -2.68724 0.00000 0.00000 -0.00151 -0.00151 -2.68876 D34 0.44387 0.00001 0.00000 -0.00112 -0.00112 0.44275 D35 1.94940 0.00000 0.00000 -0.00120 -0.00120 1.94819 D36 -1.20268 0.00000 0.00000 -0.00081 -0.00081 -1.20349 D37 2.35491 0.00000 0.00000 -0.00166 -0.00166 2.35325 D38 -0.79716 0.00000 0.00000 -0.00127 -0.00127 -0.79843 D39 1.00591 0.00001 0.00000 -0.00337 -0.00337 1.00254 D40 -1.10490 0.00000 0.00000 -0.00309 -0.00309 -1.10799 D41 -0.94115 0.00001 0.00000 -0.00289 -0.00289 -0.94404 D42 -3.05197 0.00000 0.00000 -0.00261 -0.00261 -3.05457 D43 0.00919 0.00000 0.00000 0.00011 0.00011 0.00930 D44 -3.12411 0.00000 0.00000 -0.00020 -0.00020 -3.12431 D45 1.14928 0.00001 0.00000 0.00028 0.00028 1.14956 D46 -1.82251 0.00000 0.00000 0.00043 0.00043 -1.82208 D47 1.19779 0.00002 0.00000 0.00228 0.00228 1.20006 D48 -1.77400 0.00001 0.00000 0.00242 0.00242 -1.77158 D49 2.95273 0.00000 0.00000 0.00002 0.00002 2.95275 D50 -0.01906 -0.00001 0.00000 0.00017 0.00017 -0.01889 D51 -0.58877 0.00002 0.00000 0.00069 0.00069 -0.58807 D52 2.72263 0.00001 0.00000 0.00084 0.00084 2.72347 D53 2.98402 0.00000 0.00000 -0.00341 -0.00341 2.98061 D54 0.96778 0.00000 0.00000 -0.00326 -0.00326 0.96452 D55 -1.19241 0.00000 0.00000 -0.00293 -0.00293 -1.19534 D56 2.55840 0.00000 0.00000 -0.00419 -0.00419 2.55421 D57 0.54216 0.00000 0.00000 -0.00404 -0.00404 0.53811 D58 -1.61803 0.00000 0.00000 -0.00372 -0.00371 -1.62175 D59 -1.54150 -0.00002 0.00000 -0.00434 -0.00434 -1.54584 D60 2.72544 -0.00002 0.00000 -0.00419 -0.00419 2.72125 D61 0.56525 -0.00002 0.00000 -0.00386 -0.00386 0.56139 D62 1.21454 -0.00001 0.00000 -0.00358 -0.00358 1.21096 D63 -0.80171 -0.00001 0.00000 -0.00343 -0.00343 -0.80513 D64 -2.96189 -0.00001 0.00000 -0.00310 -0.00310 -2.96499 D65 -0.00056 0.00000 0.00000 0.00117 0.00117 0.00061 D66 -2.97294 -0.00001 0.00000 0.00068 0.00068 -2.97226 D67 2.97195 0.00001 0.00000 0.00103 0.00102 2.97298 D68 -0.00042 0.00000 0.00000 0.00053 0.00053 0.00011 D69 -1.14962 -0.00001 0.00000 -0.00012 -0.00012 -1.14974 D70 -1.20043 -0.00002 0.00000 0.00161 0.00161 -1.19882 D71 -2.95338 0.00000 0.00000 0.00033 0.00033 -2.95305 D72 0.58780 -0.00001 0.00000 0.00021 0.00021 0.58801 D73 1.82204 0.00000 0.00000 0.00035 0.00035 1.82239 D74 1.77123 -0.00001 0.00000 0.00208 0.00208 1.77331 D75 0.01828 0.00001 0.00000 0.00080 0.00080 0.01909 D76 -2.72372 0.00000 0.00000 0.00068 0.00068 -2.72304 D77 1.19675 0.00000 0.00000 -0.00322 -0.00322 1.19353 D78 -2.97921 0.00000 0.00000 -0.00364 -0.00364 -2.98285 D79 -0.96309 0.00000 0.00000 -0.00356 -0.00356 -0.96664 D80 1.62330 0.00000 0.00000 -0.00394 -0.00394 1.61935 D81 -2.55267 -0.00001 0.00000 -0.00436 -0.00436 -2.55703 D82 -0.53655 -0.00001 0.00000 -0.00428 -0.00428 -0.54082 D83 -0.56012 0.00001 0.00000 -0.00341 -0.00341 -0.56353 D84 1.54711 0.00000 0.00000 -0.00383 -0.00383 1.54328 D85 -2.71996 0.00000 0.00000 -0.00375 -0.00374 -2.72370 D86 2.96671 0.00000 0.00000 -0.00352 -0.00352 2.96319 D87 -1.20926 0.00000 0.00000 -0.00394 -0.00394 -1.21320 D88 0.80687 0.00000 0.00000 -0.00386 -0.00386 0.80301 D89 -0.00335 0.00000 0.00000 0.00482 0.00482 0.00146 D90 -2.09464 0.00001 0.00000 0.00542 0.00542 -2.08921 D91 2.15778 0.00000 0.00000 0.00526 0.00526 2.16304 D92 2.08730 0.00000 0.00000 0.00543 0.00543 2.09272 D93 -0.00399 0.00001 0.00000 0.00603 0.00603 0.00204 D94 -2.03476 0.00000 0.00000 0.00587 0.00587 -2.02888 D95 -2.16489 0.00000 0.00000 0.00519 0.00519 -2.15970 D96 2.02701 0.00000 0.00000 0.00579 0.00579 2.03280 D97 -0.00376 0.00000 0.00000 0.00563 0.00563 0.00188 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012068 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-4.041093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444597 -1.138592 -0.257242 2 6 0 0.246950 -0.704655 -1.028810 3 6 0 0.245958 0.703777 -1.030006 4 6 0 1.443574 1.140635 -0.260148 5 1 0 -0.179612 -1.350444 -1.800595 6 1 0 -0.182883 1.347689 -1.801975 7 8 0 2.136754 0.001898 0.195876 8 8 0 1.930614 -2.217950 0.040299 9 8 0 1.928724 2.221169 0.034544 10 6 0 -1.319752 -1.357811 0.310808 11 6 0 -0.850559 -0.699221 1.445204 12 6 0 -0.850328 0.698098 1.445240 13 6 0 -1.319948 1.356852 0.311287 14 1 0 -1.170459 -2.444726 0.203240 15 1 0 -0.344913 -1.254989 2.249473 16 1 0 -0.344407 1.253637 2.249491 17 1 0 -1.170476 2.443770 0.204075 18 6 0 -2.426547 -0.761771 -0.490202 19 1 0 -3.396593 -1.130707 -0.053168 20 1 0 -2.387847 -1.143730 -1.544944 21 6 0 -2.427325 0.761158 -0.489031 22 1 0 -3.396905 1.128353 -0.049426 23 1 0 -2.390998 1.144916 -1.543174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489287 0.000000 3 C 2.329854 1.408433 0.000000 4 C 2.279229 2.329774 1.489231 0.000000 5 H 2.250527 1.093001 2.234892 3.348609 0.000000 6 H 3.349102 2.234872 1.092915 2.250659 2.698135 7 O 1.408941 2.360176 2.360196 1.408963 3.343691 8 O 1.220556 2.503554 3.538376 3.406988 2.931639 9 O 3.406980 3.538295 2.503487 1.220561 4.535332 10 C 2.830612 2.162347 2.915369 3.768845 2.399583 11 C 2.891212 2.706530 3.049167 3.399462 3.377792 12 C 3.396845 3.048387 2.707161 2.892434 3.896387 13 C 3.767383 2.915620 2.162784 2.830255 3.617991 14 H 2.959146 2.560243 3.666088 4.461245 2.488892 15 H 3.082128 3.376434 3.865342 3.903318 4.054564 16 H 3.899616 3.864178 3.377274 3.083493 4.817841 17 H 4.459231 3.666290 2.560629 2.957519 4.404155 18 C 3.896411 2.727810 3.095400 4.318554 2.666905 19 H 4.845496 3.795893 4.193772 5.350612 3.667527 20 H 4.042997 2.720539 3.258124 4.642069 2.232575 21 C 4.319092 3.097050 2.728075 3.896184 3.351310 22 H 5.349987 4.194853 3.796347 4.845079 4.422895 23 H 4.645408 3.262553 2.722404 4.043527 3.344147 6 7 8 9 10 6 H 0.000000 7 O 3.344140 0.000000 8 O 4.535926 2.234821 0.000000 9 O 2.931664 2.234831 4.439123 0.000000 10 C 3.616082 3.716107 3.373114 4.841283 0.000000 11 C 3.896126 3.313069 3.466298 4.271189 1.393104 12 C 3.378144 3.311837 4.267416 3.468853 2.394589 13 C 2.399766 3.714567 4.839297 3.373055 2.714662 14 H 4.402113 4.113840 3.113620 5.603925 1.102381 15 H 4.818134 3.457701 3.314478 4.707335 2.172397 16 H 4.055775 3.455480 4.701932 3.318017 3.395504 17 H 2.490175 4.111031 5.601359 3.111805 3.806008 18 C 3.347326 4.677350 4.624580 5.304873 1.490595 19 H 4.419129 5.653560 5.437827 6.292994 2.120689 20 H 3.336929 4.981458 4.723986 5.696500 2.151853 21 C 2.665588 4.677220 5.305366 4.623952 2.521208 22 H 3.667352 5.652473 6.291919 5.437244 3.259654 23 H 2.232457 4.983103 5.700227 4.723083 3.293700 11 12 13 14 15 11 C 0.000000 12 C 1.397319 0.000000 13 C 2.394479 1.392964 0.000000 14 H 2.166010 3.394465 3.806050 0.000000 15 H 1.100638 2.171816 3.395434 2.506805 0.000000 16 H 2.171801 1.100636 2.172319 4.306669 2.508625 17 H 3.394281 2.165723 1.102374 4.888496 4.306510 18 C 2.496687 2.891646 2.521013 2.211551 3.475958 19 H 2.985564 3.474654 3.260863 2.597704 3.824964 20 H 3.391435 3.833731 3.292249 2.496151 4.310865 21 C 2.891395 2.496458 1.490518 3.512356 3.987568 22 H 3.472438 2.983990 2.120394 4.217558 4.503322 23 H 3.834605 3.391744 2.151996 4.174351 4.932563 16 17 18 19 20 16 H 0.000000 17 H 2.506499 0.000000 18 C 3.987868 3.512154 0.000000 19 H 4.505904 4.218846 1.126101 0.000000 20 H 4.931607 4.172675 1.122440 1.800871 0.000000 21 C 3.475715 2.211618 1.522929 2.169933 2.178327 22 H 3.823409 2.598378 2.169896 2.259064 2.901230 23 H 4.310994 2.495912 2.178410 2.899966 2.288649 21 22 23 21 C 0.000000 22 H 1.126130 0.000000 23 H 1.122411 1.800946 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 -1.466400 1.139639 -0.243173 2 6 0 -0.277384 0.703894 -1.026973 3 6 0 -0.277429 -0.704539 -1.026485 4 6 0 -1.467066 -1.139590 -0.243349 5 1 0 0.141375 1.348445 -1.804049 6 1 0 0.142669 -1.349689 -1.802218 7 8 0 -2.154504 0.000203 0.218687 8 8 0 -1.948425 2.219711 0.058246 9 8 0 -1.949825 -2.219412 0.057810 10 6 0 1.304020 1.357490 0.295039 11 6 0 0.846498 0.700603 1.435176 12 6 0 0.845252 -0.696714 1.436895 13 6 0 1.302247 -1.357169 0.298781 14 1 0 1.154376 2.444386 0.187766 15 1 0 0.349881 1.257706 2.244134 16 1 0 0.347551 -1.250917 2.247174 17 1 0 1.150847 -2.444104 0.194480 18 6 0 2.401757 0.759674 -0.517034 19 1 0 3.376687 1.128415 -0.090835 20 1 0 2.352065 1.140402 -1.571762 21 6 0 2.401441 -0.763252 -0.514041 22 1 0 3.375395 -1.130639 -0.084381 23 1 0 2.353570 -1.148242 -1.567273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577198 0.8582650 0.6510667 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6318588100 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515045566140E-01 A.U. after 11 cycles Convg = 0.6862D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018217 0.000033480 -0.000078733 2 6 0.000016943 -0.000021861 -0.000029024 3 6 0.000053653 -0.000040170 0.000020787 4 6 -0.000032063 -0.000005745 -0.000001698 5 1 -0.000015053 0.000031785 0.000050075 6 1 0.000004723 -0.000006985 0.000002677 7 8 0.000004225 0.000002908 0.000018136 8 8 -0.000000883 -0.000021108 0.000013071 9 8 0.000008156 0.000017833 0.000003217 10 6 -0.000047134 0.000094649 0.000043187 11 6 0.000018008 -0.000034690 -0.000084254 12 6 0.000007205 -0.000055642 0.000036686 13 6 -0.000033160 0.000032455 -0.000032786 14 1 -0.000014856 0.000020411 0.000045659 15 1 -0.000004128 -0.000002493 -0.000007005 16 1 0.000003721 0.000001471 -0.000006203 17 1 -0.000016953 -0.000007920 0.000012506 18 6 0.000028320 -0.000059527 -0.000026229 19 1 -0.000000196 0.000000125 0.000013703 20 1 0.000004074 -0.000005034 -0.000001123 21 6 -0.000007897 0.000022234 0.000018432 22 1 -0.000008686 0.000002532 -0.000010283 23 1 0.000013764 0.000001293 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094649 RMS 0.000029421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089100 RMS 0.000012726 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04506 0.00090 0.00237 0.00660 0.00764 Eigenvalues --- 0.00834 0.01003 0.01116 0.01232 0.01408 Eigenvalues --- 0.01444 0.01726 0.02136 0.02228 0.02257 Eigenvalues --- 0.02697 0.02989 0.03183 0.03309 0.03410 Eigenvalues --- 0.03676 0.03893 0.05167 0.05520 0.05612 Eigenvalues --- 0.06001 0.06548 0.06565 0.07083 0.07124 Eigenvalues --- 0.07691 0.09477 0.10555 0.10725 0.11306 Eigenvalues --- 0.12867 0.14293 0.16807 0.16882 0.23234 Eigenvalues --- 0.26943 0.27368 0.27733 0.29257 0.30789 Eigenvalues --- 0.31972 0.32088 0.32825 0.34522 0.34743 Eigenvalues --- 0.35682 0.35695 0.38205 0.38973 0.40018 Eigenvalues --- 0.40252 0.41020 0.41709 0.50305 0.57427 Eigenvalues --- 0.67859 1.17749 1.18654 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D12 1 0.42682 0.41751 0.25224 0.24424 0.16505 D15 R15 R14 D33 D24 1 -0.15786 0.15660 0.14939 -0.14544 0.14513 RFO step: Lambda0=2.280053793D-08 Lambda=-5.24230241D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098956 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81435 -0.00001 0.00000 -0.00013 -0.00013 2.81421 R2 2.66251 0.00001 0.00000 0.00006 0.00006 2.66257 R3 2.30652 0.00002 0.00000 0.00002 0.00002 2.30654 R4 2.66155 -0.00003 0.00000 0.00005 0.00005 2.66160 R5 2.06547 -0.00004 0.00000 -0.00017 -0.00017 2.06530 R6 4.08624 0.00002 0.00000 0.00038 0.00038 4.08663 R7 4.83816 0.00001 0.00000 0.00143 0.00143 4.83959 R8 2.81424 -0.00001 0.00000 0.00001 0.00001 2.81425 R9 2.06531 0.00000 0.00000 0.00002 0.00002 2.06533 R10 4.08707 0.00001 0.00000 -0.00090 -0.00090 4.08617 R11 4.83889 0.00001 0.00000 0.00024 0.00024 4.83913 R12 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R13 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R14 4.53455 -0.00001 0.00000 -0.00053 -0.00053 4.53403 R15 4.53490 0.00000 0.00000 -0.00113 -0.00113 4.53377 R16 2.63259 -0.00009 0.00000 -0.00020 -0.00020 2.63239 R17 2.08320 -0.00002 0.00000 -0.00003 -0.00003 2.08317 R18 2.81682 -0.00004 0.00000 -0.00013 -0.00013 2.81669 R19 2.64055 -0.00003 0.00000 -0.00011 -0.00011 2.64044 R20 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07990 R21 2.63232 0.00003 0.00000 0.00015 0.00015 2.63247 R22 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R23 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R24 2.81667 0.00000 0.00000 0.00003 0.00003 2.81670 R25 2.12802 0.00001 0.00000 0.00003 0.00003 2.12805 R26 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R27 2.87792 0.00002 0.00000 0.00011 0.00011 2.87803 R28 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12806 R29 2.12105 0.00000 0.00000 0.00003 0.00003 2.12108 A1 1.90267 0.00001 0.00000 0.00003 0.00003 1.90271 A2 2.35206 -0.00001 0.00000 -0.00001 -0.00001 2.35205 A3 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A4 1.86751 0.00000 0.00000 -0.00001 -0.00001 1.86750 A5 2.10309 0.00001 0.00000 0.00023 0.00023 2.10332 A6 1.74536 0.00002 0.00000 0.00038 0.00038 1.74574 A7 1.56866 0.00001 0.00000 -0.00021 -0.00021 1.56845 A8 2.20181 0.00000 0.00000 -0.00007 -0.00007 2.20174 A9 1.87766 -0.00001 0.00000 -0.00016 -0.00016 1.87750 A10 2.31811 -0.00001 0.00000 -0.00036 -0.00036 2.31775 A11 1.28927 0.00001 0.00000 0.00035 0.00035 1.28962 A12 1.86747 0.00001 0.00000 0.00002 0.00002 1.86749 A13 2.20191 0.00000 0.00000 -0.00027 -0.00027 2.20164 A14 1.87753 -0.00001 0.00000 0.00009 0.00009 1.87762 A15 2.31787 -0.00001 0.00000 0.00004 0.00004 2.31791 A16 2.10350 0.00000 0.00000 -0.00017 -0.00017 2.10333 A17 1.74475 0.00001 0.00000 0.00100 0.00100 1.74575 A18 1.56716 0.00000 0.00000 0.00125 0.00125 1.56841 A19 1.29014 0.00000 0.00000 -0.00045 -0.00045 1.28969 A20 1.90273 0.00000 0.00000 -0.00003 -0.00003 1.90270 A21 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A22 2.02839 0.00000 0.00000 0.00002 0.00002 2.02841 A23 1.88435 -0.00001 0.00000 -0.00001 -0.00001 1.88434 A24 1.68872 0.00000 0.00000 0.00005 0.00005 1.68877 A25 1.65518 0.00000 0.00000 -0.00023 -0.00023 1.65495 A26 2.15919 -0.00001 0.00000 0.00013 0.00013 2.15932 A27 1.42308 0.00002 0.00000 0.00125 0.00125 1.42433 A28 1.44923 -0.00001 0.00000 -0.00093 -0.00093 1.44831 A29 2.09435 -0.00003 0.00000 -0.00050 -0.00050 2.09385 A30 2.09281 0.00004 0.00000 0.00030 0.00030 2.09310 A31 2.02905 0.00000 0.00000 0.00004 0.00004 2.02909 A32 2.06329 0.00001 0.00000 -0.00003 -0.00003 2.06326 A33 2.10719 -0.00001 0.00000 -0.00002 -0.00002 2.10718 A34 2.10001 0.00000 0.00000 0.00011 0.00011 2.10012 A35 2.06331 -0.00001 0.00000 -0.00007 -0.00007 2.06323 A36 2.09999 0.00001 0.00000 0.00014 0.00014 2.10013 A37 2.10728 0.00000 0.00000 -0.00008 -0.00008 2.10719 A38 1.68903 -0.00001 0.00000 -0.00020 -0.00020 1.68882 A39 1.65513 0.00000 0.00000 0.00011 0.00011 1.65524 A40 2.15954 -0.00001 0.00000 -0.00013 -0.00013 2.15942 A41 1.42415 0.00001 0.00000 0.00016 0.00016 1.42431 A42 1.44815 0.00000 0.00000 0.00040 0.00040 1.44855 A43 2.09410 0.00000 0.00000 -0.00024 -0.00024 2.09386 A44 2.09275 0.00000 0.00000 0.00020 0.00020 2.09295 A45 2.02926 0.00000 0.00000 -0.00016 -0.00016 2.02910 A46 1.87555 0.00000 0.00000 -0.00005 -0.00005 1.87551 A47 1.92122 0.00000 0.00000 0.00006 0.00006 1.92127 A48 1.98213 -0.00001 0.00000 -0.00016 -0.00016 1.98197 A49 1.85761 0.00000 0.00000 0.00008 0.00008 1.85770 A50 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90378 A51 1.91881 0.00001 0.00000 0.00010 0.00010 1.91891 A52 1.98197 -0.00001 0.00000 -0.00001 -0.00001 1.98196 A53 1.87522 0.00001 0.00000 0.00021 0.00021 1.87543 A54 1.92153 -0.00001 0.00000 -0.00021 -0.00021 1.92133 A55 1.90372 0.00000 0.00000 0.00003 0.00003 1.90376 A56 1.91895 0.00001 0.00000 -0.00002 -0.00002 1.91893 A57 1.85772 0.00000 0.00000 0.00001 0.00001 1.85774 D1 0.00489 0.00001 0.00000 0.00062 0.00062 0.00551 D2 2.68651 0.00001 0.00000 0.00086 0.00086 2.68738 D3 -1.94995 0.00001 0.00000 0.00064 0.00064 -1.94930 D4 -2.35551 0.00002 0.00000 0.00110 0.00110 -2.35441 D5 -3.12614 0.00000 0.00000 0.00016 0.00016 -3.12599 D6 -0.44452 -0.00001 0.00000 0.00041 0.00041 -0.44412 D7 1.20220 -0.00001 0.00000 0.00018 0.00018 1.20239 D8 0.79664 0.00000 0.00000 0.00064 0.00064 0.79728 D9 -0.00880 -0.00001 0.00000 -0.00024 -0.00024 -0.00904 D10 3.12443 0.00001 0.00000 0.00013 0.00013 3.12456 D11 0.00079 -0.00001 0.00000 -0.00072 -0.00072 0.00008 D12 2.64993 -0.00001 0.00000 -0.00161 -0.00161 2.64832 D13 -1.86074 -0.00002 0.00000 -0.00189 -0.00189 -1.86264 D14 -1.85165 -0.00001 0.00000 -0.00261 -0.00261 -1.85426 D15 -2.64727 -0.00001 0.00000 -0.00109 -0.00109 -2.64837 D16 0.00186 -0.00001 0.00000 -0.00198 -0.00198 -0.00012 D17 1.77438 -0.00002 0.00000 -0.00227 -0.00227 1.77211 D18 1.78346 -0.00001 0.00000 -0.00298 -0.00298 1.78048 D19 1.86310 0.00001 0.00000 -0.00036 -0.00036 1.86274 D20 -1.77095 0.00001 0.00000 -0.00125 -0.00125 -1.77220 D21 0.00157 0.00000 0.00000 -0.00154 -0.00154 0.00003 D22 0.01066 0.00000 0.00000 -0.00225 -0.00225 0.00840 D23 1.85565 0.00000 0.00000 -0.00126 -0.00126 1.85439 D24 -1.77841 0.00000 0.00000 -0.00214 -0.00214 -1.78055 D25 -0.00589 -0.00001 0.00000 -0.00243 -0.00243 -0.00832 D26 0.00320 -0.00001 0.00000 -0.00315 -0.00315 0.00005 D27 0.94176 -0.00001 0.00000 0.00128 0.00128 0.94304 D28 3.05231 0.00002 0.00000 0.00154 0.00154 3.05385 D29 -1.00517 -0.00002 0.00000 0.00118 0.00118 -1.00399 D30 1.10538 0.00002 0.00000 0.00145 0.00145 1.10683 D31 -0.00624 0.00001 0.00000 0.00060 0.00060 -0.00564 D32 3.12527 0.00000 0.00000 0.00053 0.00053 3.12580 D33 -2.68876 0.00000 0.00000 0.00146 0.00146 -2.68729 D34 0.44275 0.00000 0.00000 0.00139 0.00139 0.44415 D35 1.94819 0.00001 0.00000 0.00111 0.00111 1.94930 D36 -1.20349 0.00000 0.00000 0.00104 0.00104 -1.20245 D37 2.35325 0.00000 0.00000 0.00118 0.00118 2.35443 D38 -0.79843 0.00000 0.00000 0.00111 0.00111 -0.79732 D39 1.00254 -0.00001 0.00000 0.00139 0.00139 1.00394 D40 -1.10799 -0.00001 0.00000 0.00120 0.00120 -1.10679 D41 -0.94404 -0.00002 0.00000 0.00093 0.00093 -0.94311 D42 -3.05457 -0.00002 0.00000 0.00074 0.00074 -3.05384 D43 0.00930 0.00000 0.00000 -0.00021 -0.00021 0.00909 D44 -3.12431 0.00000 0.00000 -0.00015 -0.00016 -3.12447 D45 1.14956 0.00001 0.00000 0.00014 0.00014 1.14970 D46 -1.82208 0.00000 0.00000 -0.00027 -0.00027 -1.82235 D47 1.20006 0.00002 0.00000 -0.00065 -0.00065 1.19941 D48 -1.77158 0.00001 0.00000 -0.00106 -0.00106 -1.77263 D49 2.95275 0.00001 0.00000 0.00079 0.00079 2.95353 D50 -0.01889 0.00000 0.00000 0.00038 0.00038 -0.01851 D51 -0.58807 0.00001 0.00000 0.00032 0.00032 -0.58776 D52 2.72347 0.00000 0.00000 -0.00009 -0.00009 2.72338 D53 2.98061 0.00000 0.00000 0.00067 0.00067 2.98128 D54 0.96452 -0.00001 0.00000 0.00056 0.00056 0.96508 D55 -1.19534 -0.00001 0.00000 0.00051 0.00051 -1.19484 D56 2.55421 0.00001 0.00000 0.00098 0.00098 2.55519 D57 0.53811 0.00001 0.00000 0.00088 0.00088 0.53899 D58 -1.62175 0.00000 0.00000 0.00082 0.00082 -1.62092 D59 -1.54584 0.00000 0.00000 0.00064 0.00064 -1.54520 D60 2.72125 0.00000 0.00000 0.00054 0.00054 2.72179 D61 0.56139 -0.00001 0.00000 0.00048 0.00048 0.56188 D62 1.21096 0.00000 0.00000 0.00007 0.00007 1.21103 D63 -0.80513 -0.00001 0.00000 -0.00004 -0.00004 -0.80517 D64 -2.96499 -0.00001 0.00000 -0.00009 -0.00009 -2.96508 D65 0.00061 -0.00001 0.00000 -0.00058 -0.00058 0.00003 D66 -2.97226 -0.00001 0.00000 -0.00047 -0.00047 -2.97272 D67 2.97298 0.00000 0.00000 -0.00019 -0.00019 2.97279 D68 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D69 -1.14974 -0.00001 0.00000 -0.00008 -0.00008 -1.14982 D70 -1.19882 0.00000 0.00000 -0.00067 -0.00067 -1.19949 D71 -2.95305 0.00000 0.00000 -0.00061 -0.00061 -2.95366 D72 0.58801 -0.00001 0.00000 -0.00003 -0.00003 0.58798 D73 1.82239 -0.00001 0.00000 -0.00017 -0.00017 1.82222 D74 1.77331 0.00000 0.00000 -0.00076 -0.00076 1.77256 D75 0.01909 0.00000 0.00000 -0.00071 -0.00071 0.01838 D76 -2.72304 -0.00001 0.00000 -0.00012 -0.00012 -2.72316 D77 1.19353 0.00000 0.00000 0.00069 0.00069 1.19422 D78 -2.98285 0.00000 0.00000 0.00087 0.00087 -2.98198 D79 -0.96664 0.00000 0.00000 0.00089 0.00089 -0.96575 D80 1.61935 0.00000 0.00000 0.00097 0.00097 1.62033 D81 -2.55703 0.00000 0.00000 0.00115 0.00115 -2.55588 D82 -0.54082 0.00000 0.00000 0.00117 0.00117 -0.53965 D83 -0.56353 0.00001 0.00000 0.00083 0.00083 -0.56270 D84 1.54328 0.00001 0.00000 0.00100 0.00100 1.54428 D85 -2.72370 0.00001 0.00000 0.00102 0.00102 -2.72268 D86 2.96319 0.00001 0.00000 0.00141 0.00141 2.96459 D87 -1.21320 0.00000 0.00000 0.00159 0.00159 -1.21161 D88 0.80301 0.00001 0.00000 0.00161 0.00161 0.80462 D89 0.00146 0.00001 0.00000 -0.00093 -0.00093 0.00054 D90 -2.08921 0.00000 0.00000 -0.00120 -0.00120 -2.09042 D91 2.16304 0.00000 0.00000 -0.00123 -0.00123 2.16182 D92 2.09272 0.00000 0.00000 -0.00111 -0.00111 2.09161 D93 0.00204 -0.00001 0.00000 -0.00138 -0.00138 0.00066 D94 -2.02888 -0.00001 0.00000 -0.00141 -0.00141 -2.03029 D95 -2.15970 0.00001 0.00000 -0.00096 -0.00096 -2.16066 D96 2.03280 0.00000 0.00000 -0.00124 -0.00124 2.03157 D97 0.00188 0.00000 0.00000 -0.00126 -0.00126 0.00062 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005780 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-2.507275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444884 -1.139020 -0.258897 2 6 0 0.246670 -0.704156 -1.028924 3 6 0 0.246127 0.704301 -1.029059 4 6 0 1.444085 1.140224 -0.259193 5 1 0 -0.181134 -1.349108 -1.800591 6 1 0 -0.182118 1.348704 -1.800966 7 8 0 2.137445 0.000910 0.195110 8 8 0 1.930925 -2.218767 0.037240 9 8 0 1.929405 2.220398 0.036563 10 6 0 -1.319626 -1.357551 0.311380 11 6 0 -0.850406 -0.698663 1.445465 12 6 0 -0.850775 0.698599 1.445274 13 6 0 -1.320398 1.356914 0.310968 14 1 0 -1.170308 -2.444541 0.204750 15 1 0 -0.344633 -1.254181 2.249819 16 1 0 -0.345275 1.254616 2.249450 17 1 0 -1.171780 2.443971 0.204052 18 6 0 -2.426566 -0.762250 -0.489852 19 1 0 -3.396491 -1.130799 -0.052185 20 1 0 -2.388135 -1.145055 -1.544290 21 6 0 -2.427246 0.760739 -0.489753 22 1 0 -3.397223 1.128339 -0.051394 23 1 0 -2.389807 1.143732 -1.544151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489216 0.000000 3 C 2.329807 1.408457 0.000000 4 C 2.279244 2.329812 1.489237 0.000000 5 H 2.250531 1.092908 2.234794 3.348733 0.000000 6 H 3.348713 2.234758 1.092927 2.250570 2.697812 7 O 1.408972 2.360171 2.360176 1.408963 3.343826 8 O 1.220568 2.503491 3.538342 3.407008 2.931676 9 O 3.407014 3.538344 2.503502 1.220567 4.535513 10 C 2.831163 2.162549 2.915406 3.768625 2.399303 11 C 2.892598 2.706696 3.048600 3.398831 3.377556 12 C 3.398690 3.048567 2.706575 2.892512 3.895788 13 C 3.768450 2.915308 2.162308 2.830973 3.616512 14 H 2.959491 2.560999 3.666576 4.461035 2.489946 15 H 3.083713 3.376732 3.864672 3.902285 4.054820 16 H 3.902046 3.864572 3.376569 3.083535 4.817587 17 H 4.460837 3.666460 2.560755 2.959240 4.403114 18 C 3.896591 2.727666 3.095933 4.319092 2.665409 19 H 4.845793 3.795875 4.194108 5.350848 3.666484 20 H 4.042809 2.720696 3.259589 4.643262 2.231184 21 C 4.319232 3.096198 2.727812 3.896713 3.348845 22 H 5.350698 4.194229 3.796002 4.845780 4.420482 23 H 4.644102 3.260546 2.721501 4.043496 3.340397 6 7 8 9 10 6 H 0.000000 7 O 3.343836 0.000000 8 O 4.535505 2.234846 0.000000 9 O 2.931705 2.234849 4.439165 0.000000 10 C 3.616594 3.716218 3.373859 4.840811 0.000000 11 C 3.895849 3.313615 3.468374 4.270044 1.393001 12 C 3.377546 3.313478 4.269829 3.468391 2.394430 13 C 2.399170 3.716026 4.840612 3.373740 2.714466 14 H 4.403195 4.113581 3.113950 5.603407 1.102366 15 H 4.817705 3.458004 3.317242 4.705577 2.172290 16 H 4.054793 3.457744 4.705247 3.317193 3.395422 17 H 2.489806 4.113344 5.603189 3.113741 3.805910 18 C 3.348536 4.677797 4.624607 5.305449 1.490528 19 H 4.420223 5.653881 5.438110 6.293137 2.120605 20 H 3.339346 4.981929 4.723174 5.697940 2.151831 21 C 2.665630 4.677903 5.305547 4.624718 2.521069 22 H 3.666942 5.653708 6.292864 5.438133 3.260010 23 H 2.232008 4.982678 5.698765 4.723712 3.293129 11 12 13 14 15 11 C 0.000000 12 C 1.397262 0.000000 13 C 2.394446 1.393045 0.000000 14 H 2.165595 3.394161 3.805899 0.000000 15 H 1.100633 2.171825 3.395450 2.506193 0.000000 16 H 2.171830 1.100628 2.172335 4.306418 2.508797 17 H 3.394191 2.165641 1.102366 4.888511 4.306468 18 C 2.496753 2.891697 2.521067 2.211505 3.475951 19 H 2.985338 3.474155 3.260485 2.597657 3.824694 20 H 3.391535 3.834062 3.292703 2.496178 4.310809 21 C 2.891599 2.496689 1.490534 3.512270 3.987786 22 H 3.473441 2.984810 2.120555 4.217846 4.504474 23 H 3.834315 3.391670 2.151871 4.173911 4.932234 16 17 18 19 20 16 H 0.000000 17 H 2.506258 0.000000 18 C 3.987893 3.512242 0.000000 19 H 4.505291 4.218290 1.126115 0.000000 20 H 4.931953 4.173407 1.122433 1.800934 0.000000 21 C 3.475881 2.211522 1.522989 2.169981 2.178446 22 H 3.824161 2.597833 2.169965 2.259138 2.900917 23 H 4.310894 2.496081 2.178455 2.900494 2.288788 21 22 23 21 C 0.000000 22 H 1.126119 0.000000 23 H 1.122426 1.800957 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 -1.467021 1.139641 -0.243254 2 6 0 -0.277400 0.704222 -1.026182 3 6 0 -0.277378 -0.704235 -1.026115 4 6 0 -1.467067 -1.139603 -0.243224 5 1 0 0.142238 1.348905 -1.802544 6 1 0 0.142222 -1.348907 -1.802533 7 8 0 -2.155033 0.000033 0.218414 8 8 0 -1.949420 2.219610 0.057984 9 8 0 -1.949545 -2.219555 0.057944 10 6 0 1.303598 1.357229 0.296939 11 6 0 0.846477 0.698677 1.436149 12 6 0 0.846328 -0.698585 1.436160 13 6 0 1.303364 -1.357236 0.296919 14 1 0 1.153533 2.444259 0.191777 15 1 0 0.349672 1.254498 2.245866 16 1 0 0.349385 -1.254299 2.245859 17 1 0 1.153192 -2.444253 0.191782 18 6 0 2.401553 0.761403 -0.516177 19 1 0 3.376310 1.129655 -0.089122 20 1 0 2.351816 1.144071 -1.570192 21 6 0 2.401672 -0.761586 -0.515862 22 1 0 3.376216 -1.129483 -0.088006 23 1 0 2.352645 -1.144716 -1.569734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577571 0.8580618 0.6509436 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6186143813 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047826789E-01 A.U. after 12 cycles Convg = 0.5769D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004722 0.000000584 0.000006548 2 6 0.000009283 -0.000005251 0.000011239 3 6 0.000006503 0.000007816 -0.000008897 4 6 0.000001326 -0.000004764 0.000000549 5 1 -0.000001169 -0.000009642 -0.000009128 6 1 0.000001112 0.000007221 -0.000001362 7 8 -0.000003632 0.000000483 0.000003919 8 8 0.000001536 0.000004286 -0.000003302 9 8 0.000000177 -0.000002818 -0.000000760 10 6 -0.000024043 -0.000031177 -0.000014718 11 6 0.000017168 0.000026011 0.000021663 12 6 0.000009138 -0.000009640 -0.000004067 13 6 -0.000021949 0.000015700 0.000021232 14 1 -0.000000448 -0.000001581 -0.000008561 15 1 0.000001693 0.000001385 -0.000000789 16 1 0.000002452 -0.000000038 -0.000000872 17 1 0.000000405 0.000001019 -0.000007093 18 6 -0.000002473 0.000014358 -0.000004089 19 1 0.000001917 0.000001639 0.000001468 20 1 -0.000005701 0.000002164 0.000000389 21 6 0.000001612 -0.000014959 -0.000000416 22 1 0.000000492 0.000000596 -0.000003249 23 1 -0.000000122 -0.000003391 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031177 RMS 0.000009370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032250 RMS 0.000003898 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04481 0.00018 0.00267 0.00664 0.00759 Eigenvalues --- 0.00830 0.01008 0.01129 0.01236 0.01411 Eigenvalues --- 0.01444 0.01723 0.02123 0.02224 0.02257 Eigenvalues --- 0.02699 0.02984 0.03183 0.03308 0.03412 Eigenvalues --- 0.03667 0.03898 0.05168 0.05524 0.05612 Eigenvalues --- 0.06002 0.06555 0.06566 0.07084 0.07133 Eigenvalues --- 0.07706 0.09497 0.10556 0.10725 0.11308 Eigenvalues --- 0.12871 0.14294 0.16808 0.16882 0.23242 Eigenvalues --- 0.26942 0.27367 0.27741 0.29260 0.30789 Eigenvalues --- 0.31972 0.32088 0.32825 0.34522 0.34752 Eigenvalues --- 0.35689 0.35696 0.38205 0.38973 0.40018 Eigenvalues --- 0.40252 0.41019 0.41726 0.50316 0.57427 Eigenvalues --- 0.67873 1.17749 1.18655 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D12 1 0.42808 0.41585 0.25613 0.24635 0.16437 D15 R15 D24 D20 R14 1 -0.15922 0.15448 0.14508 0.14487 0.14425 RFO step: Lambda0=9.620640153D-10 Lambda=-1.61051819D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194135 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81421 0.00000 0.00000 0.00003 0.00003 2.81424 R2 2.66257 0.00000 0.00000 -0.00005 -0.00005 2.66252 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66160 0.00001 0.00000 0.00020 0.00020 2.66180 R5 2.06530 0.00001 0.00000 0.00013 0.00013 2.06543 R6 4.08663 0.00000 0.00000 -0.00068 -0.00068 4.08595 R7 4.83959 0.00000 0.00000 -0.00095 -0.00095 4.83864 R8 2.81425 0.00000 0.00000 0.00002 0.00002 2.81427 R9 2.06533 0.00000 0.00000 0.00006 0.00006 2.06539 R10 4.08617 0.00000 0.00000 0.00026 0.00026 4.08643 R11 4.83913 0.00000 0.00000 0.00060 0.00060 4.83972 R12 2.66255 0.00000 0.00000 -0.00002 -0.00002 2.66253 R13 2.30654 0.00000 0.00000 0.00000 0.00000 2.30653 R14 4.53403 0.00000 0.00000 0.00034 0.00034 4.53436 R15 4.53377 0.00000 0.00000 0.00047 0.00047 4.53424 R16 2.63239 0.00003 0.00000 0.00044 0.00044 2.63283 R17 2.08317 0.00000 0.00000 -0.00002 -0.00002 2.08315 R18 2.81669 0.00001 0.00000 0.00002 0.00002 2.81671 R19 2.64044 -0.00001 0.00000 -0.00004 -0.00003 2.64041 R20 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07988 R21 2.63247 0.00000 0.00000 0.00006 0.00006 2.63253 R22 2.07989 0.00000 0.00000 0.00002 0.00002 2.07991 R23 2.08317 0.00000 0.00000 0.00003 0.00003 2.08320 R24 2.81670 0.00001 0.00000 0.00000 0.00000 2.81671 R25 2.12805 0.00000 0.00000 0.00003 0.00003 2.12808 R26 2.12109 0.00000 0.00000 -0.00004 -0.00004 2.12105 R27 2.87803 -0.00001 0.00000 -0.00017 -0.00017 2.87786 R28 2.12806 0.00000 0.00000 -0.00005 -0.00005 2.12801 R29 2.12108 0.00000 0.00000 0.00006 0.00006 2.12114 A1 1.90271 0.00000 0.00000 0.00003 0.00003 1.90274 A2 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A3 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A4 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A5 2.10332 0.00000 0.00000 0.00008 0.00007 2.10340 A6 1.74574 0.00000 0.00000 -0.00089 -0.00089 1.74485 A7 1.56845 0.00000 0.00000 -0.00129 -0.00129 1.56716 A8 2.20174 0.00000 0.00000 -0.00018 -0.00018 2.20156 A9 1.87750 0.00000 0.00000 0.00058 0.00058 1.87808 A10 2.31775 0.00000 0.00000 0.00067 0.00067 2.31842 A11 1.28962 0.00000 0.00000 0.00082 0.00082 1.29044 A12 1.86749 0.00000 0.00000 -0.00008 -0.00008 1.86741 A13 2.20164 0.00000 0.00000 0.00010 0.00010 2.20174 A14 1.87762 0.00000 0.00000 -0.00047 -0.00048 1.87715 A15 2.31791 0.00000 0.00000 -0.00052 -0.00052 2.31739 A16 2.10333 0.00000 0.00000 -0.00028 -0.00028 2.10305 A17 1.74575 0.00000 0.00000 0.00093 0.00094 1.74668 A18 1.56841 0.00000 0.00000 0.00164 0.00164 1.57005 A19 1.28969 0.00000 0.00000 -0.00062 -0.00062 1.28907 A20 1.90270 0.00000 0.00000 0.00007 0.00007 1.90277 A21 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35203 A22 2.02841 0.00000 0.00000 -0.00006 -0.00006 2.02835 A23 1.88434 0.00000 0.00000 0.00000 0.00000 1.88434 A24 1.68877 -0.00001 0.00000 -0.00024 -0.00024 1.68853 A25 1.65495 0.00000 0.00000 0.00118 0.00118 1.65613 A26 2.15932 -0.00001 0.00000 -0.00016 -0.00016 2.15916 A27 1.42433 0.00000 0.00000 0.00027 0.00027 1.42459 A28 1.44831 0.00001 0.00000 0.00069 0.00069 1.44900 A29 2.09385 0.00001 0.00000 0.00044 0.00044 2.09429 A30 2.09310 -0.00001 0.00000 -0.00081 -0.00081 2.09229 A31 2.02909 0.00000 0.00000 0.00008 0.00008 2.02916 A32 2.06326 0.00000 0.00000 -0.00005 -0.00005 2.06321 A33 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A34 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A35 2.06323 0.00000 0.00000 0.00017 0.00017 2.06340 A36 2.10013 0.00000 0.00000 -0.00008 -0.00008 2.10006 A37 2.10719 0.00000 0.00000 -0.00015 -0.00015 2.10704 A38 1.68882 0.00000 0.00000 -0.00069 -0.00069 1.68813 A39 1.65524 0.00000 0.00000 -0.00022 -0.00022 1.65503 A40 2.15942 0.00000 0.00000 -0.00083 -0.00083 2.15859 A41 1.42431 0.00000 0.00000 -0.00058 -0.00058 1.42373 A42 1.44855 0.00000 0.00000 0.00055 0.00055 1.44910 A43 2.09386 0.00000 0.00000 0.00028 0.00029 2.09414 A44 2.09295 0.00000 0.00000 0.00036 0.00036 2.09331 A45 2.02910 0.00000 0.00000 -0.00036 -0.00036 2.02874 A46 1.87551 0.00000 0.00000 -0.00036 -0.00036 1.87515 A47 1.92127 0.00000 0.00000 0.00026 0.00026 1.92154 A48 1.98197 0.00000 0.00000 0.00009 0.00008 1.98206 A49 1.85770 0.00000 0.00000 0.00007 0.00007 1.85777 A50 1.90378 0.00000 0.00000 -0.00003 -0.00003 1.90375 A51 1.91891 0.00000 0.00000 -0.00004 -0.00004 1.91887 A52 1.98196 0.00001 0.00000 0.00017 0.00016 1.98212 A53 1.87543 0.00000 0.00000 0.00025 0.00025 1.87568 A54 1.92133 0.00000 0.00000 -0.00019 -0.00019 1.92114 A55 1.90376 0.00000 0.00000 0.00012 0.00012 1.90387 A56 1.91893 -0.00001 0.00000 -0.00019 -0.00019 1.91874 A57 1.85774 0.00000 0.00000 -0.00015 -0.00015 1.85758 D1 0.00551 0.00000 0.00000 0.00031 0.00031 0.00582 D2 2.68738 0.00000 0.00000 0.00001 0.00001 2.68739 D3 -1.94930 0.00000 0.00000 0.00005 0.00005 -1.94926 D4 -2.35441 0.00000 0.00000 0.00015 0.00015 -2.35426 D5 -3.12599 0.00000 0.00000 0.00017 0.00017 -3.12582 D6 -0.44412 0.00000 0.00000 -0.00014 -0.00014 -0.44426 D7 1.20239 0.00000 0.00000 -0.00010 -0.00010 1.20229 D8 0.79728 0.00000 0.00000 0.00000 0.00000 0.79729 D9 -0.00904 0.00000 0.00000 0.00000 0.00000 -0.00904 D10 3.12456 0.00000 0.00000 0.00011 0.00012 3.12467 D11 0.00008 0.00000 0.00000 -0.00048 -0.00048 -0.00040 D12 2.64832 0.00000 0.00000 -0.00111 -0.00111 2.64721 D13 -1.86264 0.00000 0.00000 -0.00131 -0.00131 -1.86394 D14 -1.85426 0.00000 0.00000 -0.00253 -0.00253 -1.85679 D15 -2.64837 0.00000 0.00000 -0.00024 -0.00024 -2.64861 D16 -0.00012 0.00000 0.00000 -0.00088 -0.00088 -0.00100 D17 1.77211 0.00000 0.00000 -0.00107 -0.00107 1.77104 D18 1.78048 0.00000 0.00000 -0.00229 -0.00229 1.77819 D19 1.86274 0.00000 0.00000 -0.00125 -0.00125 1.86149 D20 -1.77220 0.00000 0.00000 -0.00189 -0.00189 -1.77409 D21 0.00003 0.00000 0.00000 -0.00208 -0.00208 -0.00205 D22 0.00840 0.00000 0.00000 -0.00330 -0.00330 0.00510 D23 1.85439 0.00000 0.00000 -0.00203 -0.00203 1.85236 D24 -1.78055 0.00000 0.00000 -0.00266 -0.00266 -1.78321 D25 -0.00832 0.00000 0.00000 -0.00285 -0.00285 -0.01118 D26 0.00005 0.00000 0.00000 -0.00408 -0.00408 -0.00403 D27 0.94304 0.00000 0.00000 0.00147 0.00147 0.94450 D28 3.05385 -0.00001 0.00000 0.00083 0.00083 3.05468 D29 -1.00399 0.00000 0.00000 0.00168 0.00168 -1.00231 D30 1.10683 -0.00001 0.00000 0.00104 0.00103 1.10787 D31 -0.00564 0.00000 0.00000 0.00050 0.00050 -0.00514 D32 3.12580 0.00000 0.00000 0.00063 0.00063 3.12643 D33 -2.68729 0.00000 0.00000 0.00096 0.00096 -2.68633 D34 0.44415 0.00000 0.00000 0.00110 0.00110 0.44524 D35 1.94930 0.00000 0.00000 0.00033 0.00033 1.94963 D36 -1.20245 0.00000 0.00000 0.00047 0.00046 -1.20198 D37 2.35443 0.00000 0.00000 0.00061 0.00061 2.35505 D38 -0.79732 0.00000 0.00000 0.00075 0.00075 -0.79657 D39 1.00394 0.00000 0.00000 0.00193 0.00193 1.00586 D40 -1.10679 0.00000 0.00000 0.00172 0.00172 -1.10508 D41 -0.94311 0.00001 0.00000 0.00178 0.00178 -0.94133 D42 -3.05384 0.00001 0.00000 0.00157 0.00157 -3.05227 D43 0.00909 0.00000 0.00000 -0.00030 -0.00030 0.00879 D44 -3.12447 0.00000 0.00000 -0.00041 -0.00041 -3.12487 D45 1.14970 0.00000 0.00000 0.00032 0.00032 1.15002 D46 -1.82235 0.00000 0.00000 0.00067 0.00067 -1.82167 D47 1.19941 0.00000 0.00000 -0.00054 -0.00054 1.19887 D48 -1.77263 0.00000 0.00000 -0.00019 -0.00019 -1.77282 D49 2.95353 0.00000 0.00000 0.00006 0.00006 2.95360 D50 -0.01851 0.00000 0.00000 0.00042 0.00042 -0.01810 D51 -0.58776 0.00000 0.00000 -0.00074 -0.00074 -0.58850 D52 2.72338 0.00000 0.00000 -0.00039 -0.00039 2.72299 D53 2.98128 0.00000 0.00000 0.00377 0.00377 2.98505 D54 0.96508 0.00000 0.00000 0.00375 0.00375 0.96883 D55 -1.19484 0.00000 0.00000 0.00353 0.00353 -1.19131 D56 2.55519 0.00000 0.00000 0.00401 0.00401 2.55920 D57 0.53899 0.00000 0.00000 0.00399 0.00399 0.54298 D58 -1.62092 0.00000 0.00000 0.00377 0.00377 -1.61715 D59 -1.54520 0.00000 0.00000 0.00404 0.00404 -1.54115 D60 2.72179 0.00000 0.00000 0.00402 0.00402 2.72581 D61 0.56188 0.00000 0.00000 0.00380 0.00380 0.56568 D62 1.21103 0.00000 0.00000 0.00335 0.00336 1.21439 D63 -0.80517 0.00000 0.00000 0.00333 0.00333 -0.80184 D64 -2.96508 0.00000 0.00000 0.00312 0.00312 -2.96197 D65 0.00003 0.00000 0.00000 -0.00073 -0.00073 -0.00070 D66 -2.97272 0.00000 0.00000 -0.00036 -0.00036 -2.97308 D67 2.97279 0.00000 0.00000 -0.00108 -0.00108 2.97170 D68 0.00003 0.00000 0.00000 -0.00071 -0.00071 -0.00068 D69 -1.14982 0.00000 0.00000 -0.00011 -0.00011 -1.14993 D70 -1.19949 -0.00001 0.00000 -0.00115 -0.00115 -1.20064 D71 -2.95366 0.00000 0.00000 0.00002 0.00002 -2.95364 D72 0.58798 0.00000 0.00000 -0.00070 -0.00070 0.58728 D73 1.82222 0.00000 0.00000 -0.00047 -0.00047 1.82175 D74 1.77256 0.00000 0.00000 -0.00152 -0.00152 1.77104 D75 0.01838 0.00000 0.00000 -0.00035 -0.00035 0.01804 D76 -2.72316 0.00000 0.00000 -0.00106 -0.00106 -2.72423 D77 1.19422 0.00000 0.00000 0.00286 0.00286 1.19708 D78 -2.98198 0.00000 0.00000 0.00329 0.00329 -2.97870 D79 -0.96575 0.00000 0.00000 0.00314 0.00314 -0.96261 D80 1.62033 0.00000 0.00000 0.00318 0.00318 1.62351 D81 -2.55588 0.00000 0.00000 0.00361 0.00361 -2.55227 D82 -0.53965 0.00000 0.00000 0.00347 0.00347 -0.53618 D83 -0.56270 0.00000 0.00000 0.00373 0.00373 -0.55897 D84 1.54428 0.00000 0.00000 0.00416 0.00416 1.54844 D85 -2.72268 0.00000 0.00000 0.00401 0.00401 -2.71866 D86 2.96459 0.00000 0.00000 0.00290 0.00290 2.96750 D87 -1.21161 0.00000 0.00000 0.00333 0.00333 -1.20828 D88 0.80462 0.00000 0.00000 0.00319 0.00319 0.80781 D89 0.00054 0.00000 0.00000 -0.00499 -0.00499 -0.00445 D90 -2.09042 0.00000 0.00000 -0.00550 -0.00550 -2.09591 D91 2.16182 0.00000 0.00000 -0.00527 -0.00527 2.15655 D92 2.09161 0.00000 0.00000 -0.00542 -0.00542 2.08620 D93 0.00066 0.00000 0.00000 -0.00592 -0.00592 -0.00526 D94 -2.03029 0.00000 0.00000 -0.00570 -0.00570 -2.03599 D95 -2.16066 0.00000 0.00000 -0.00537 -0.00537 -2.16603 D96 2.03157 0.00000 0.00000 -0.00587 -0.00587 2.02569 D97 0.00062 0.00000 0.00000 -0.00565 -0.00565 -0.00503 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010634 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-7.986550D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444310 -1.139358 -0.259847 2 6 0 0.246350 -0.702989 -1.029449 3 6 0 0.246746 0.705574 -1.028243 4 6 0 1.444675 1.139855 -0.257387 5 1 0 -0.181798 -1.346799 -1.801975 6 1 0 -0.180204 1.351103 -1.799971 7 8 0 2.137409 -0.000356 0.195581 8 8 0 1.929721 -2.219706 0.035133 9 8 0 1.930342 2.219390 0.040122 10 6 0 -1.318771 -1.357703 0.311005 11 6 0 -0.849428 -0.698333 1.445045 12 6 0 -0.851243 0.698909 1.444920 13 6 0 -1.321403 1.357018 0.310676 14 1 0 -1.168697 -2.444520 0.203779 15 1 0 -0.342297 -1.253372 2.248862 16 1 0 -0.346071 1.255346 2.249029 17 1 0 -1.173957 2.444244 0.203711 18 6 0 -2.427512 -0.762985 -0.488185 19 1 0 -3.396300 -1.129846 -0.046558 20 1 0 -2.392839 -1.147874 -1.541969 21 6 0 -2.426971 0.759908 -0.491122 22 1 0 -3.397729 1.129274 -0.056050 23 1 0 -2.386712 1.140577 -1.546292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489233 0.000000 3 C 2.329885 1.408563 0.000000 4 C 2.279214 2.329837 1.489246 0.000000 5 H 2.250649 1.092977 2.234848 3.348823 0.000000 6 H 3.348646 2.234938 1.092959 2.250428 2.697903 7 O 1.408945 2.360190 2.360230 1.408950 3.343929 8 O 1.220569 2.503498 3.538422 3.406976 2.931799 9 O 3.406963 3.538377 2.503505 1.220565 4.535654 10 C 2.829870 2.162191 2.915739 3.767957 2.399481 11 C 2.891781 2.706266 3.047902 3.397076 3.377777 12 C 3.399268 3.048365 2.705948 2.891976 3.895562 13 C 3.769158 2.915032 2.162446 2.832145 3.615607 14 H 2.957398 2.560496 3.666667 4.459836 2.490384 15 H 3.081978 3.375908 3.863141 3.898986 4.055092 16 H 3.903144 3.864513 3.375528 3.082569 4.817549 17 H 4.462333 3.666475 2.561071 2.961635 4.402177 18 C 3.896769 2.728756 3.098384 4.320637 2.666480 19 H 4.845317 3.796997 4.195743 5.350798 3.669003 20 H 4.045692 2.725054 3.265975 4.648696 2.235145 21 C 4.318277 3.094594 2.727676 3.897260 3.346244 22 H 5.351035 4.193330 3.795640 4.846600 4.418304 23 H 4.640019 3.255592 2.718953 4.042376 3.333775 6 7 8 9 10 6 H 0.000000 7 O 3.343651 0.000000 8 O 4.535424 2.234814 0.000000 9 O 2.931599 2.234796 4.439099 0.000000 10 C 3.618035 3.714955 3.372218 4.840011 0.000000 11 C 3.895918 3.312028 3.467867 4.267791 1.393233 12 C 3.377124 3.313889 4.270781 3.467353 2.394577 13 C 2.399417 3.717403 4.841351 3.375016 2.714722 14 H 4.404417 4.111489 3.111138 5.602043 1.102357 15 H 4.816910 3.454701 3.316092 4.701436 2.172482 16 H 4.053527 3.458484 4.707075 3.315224 3.395601 17 H 2.489427 4.115979 5.604790 3.116729 3.806217 18 C 3.352692 4.678424 4.624001 5.307030 1.490537 19 H 4.424120 5.652992 5.437000 6.292695 2.120353 20 H 3.347716 4.985883 4.724468 5.703628 2.152013 21 C 2.666563 4.677940 5.304320 4.625849 2.521069 22 H 3.666461 5.654834 6.293307 5.439297 3.262186 23 H 2.230998 4.980313 5.694208 4.724141 3.291117 11 12 13 14 15 11 C 0.000000 12 C 1.397243 0.000000 13 C 2.394581 1.393077 0.000000 14 H 2.166066 3.394460 3.806105 0.000000 15 H 1.100624 2.171808 3.395489 2.506818 0.000000 16 H 2.171778 1.100641 2.172284 4.306828 2.508721 17 H 3.394410 2.165857 1.102381 4.888767 4.306585 18 C 2.496379 2.891134 2.521125 2.211559 3.475634 19 H 2.982891 3.470759 3.258421 2.598702 3.822453 20 H 3.392117 3.835183 3.294655 2.495486 4.311178 21 C 2.892032 2.496977 1.490537 3.512051 3.988317 22 H 3.476676 2.987092 2.120728 4.219965 4.508358 23 H 3.833135 3.391177 2.151758 4.171239 4.930904 16 17 18 19 20 16 H 0.000000 17 H 2.506431 0.000000 18 C 3.987279 3.512327 0.000000 19 H 4.501417 4.216108 1.126131 0.000000 20 H 4.933193 4.175690 1.122410 1.800976 0.000000 21 C 3.476208 2.211294 1.522896 2.169887 2.178321 22 H 3.826473 2.596495 2.169956 2.259141 2.898822 23 H 4.310666 2.496564 2.178257 2.902291 2.288463 21 22 23 21 C 0.000000 22 H 1.126096 0.000000 23 H 1.122459 1.800862 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 -1.466384 1.140079 -0.243543 2 6 0 -0.276825 0.703933 -1.026193 3 6 0 -0.277772 -0.704630 -1.026241 4 6 0 -1.467635 -1.139135 -0.243116 5 1 0 0.143367 1.348269 -1.802639 6 1 0 0.140714 -1.349633 -1.803029 7 8 0 -2.155071 0.000940 0.218190 8 8 0 -1.948208 2.220352 0.057532 9 8 0 -1.950552 -2.218746 0.058561 10 6 0 1.302681 1.356832 0.298175 11 6 0 0.845125 0.696628 1.436539 12 6 0 0.846379 -0.700614 1.435146 13 6 0 1.304223 -1.357888 0.295395 14 1 0 1.151914 2.443804 0.193518 15 1 0 0.346767 1.251144 2.246183 16 1 0 0.349538 -1.257575 2.244069 17 1 0 1.155217 -2.444960 0.189027 18 6 0 2.402650 0.762399 -0.513255 19 1 0 3.376212 1.128484 -0.081597 20 1 0 2.356959 1.148247 -1.566269 21 6 0 2.401467 -0.760491 -0.517546 22 1 0 3.376636 -1.130627 -0.093122 23 1 0 2.349872 -1.140197 -1.572570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578861 0.8580944 0.6509229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6217362337 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515043851822E-01 A.U. after 11 cycles Convg = 0.8051D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018695 0.000002344 -0.000009959 2 6 -0.000043302 -0.000015559 -0.000004092 3 6 -0.000031456 -0.000010965 0.000011441 4 6 -0.000015750 0.000008140 0.000000285 5 1 0.000005625 0.000022018 0.000027377 6 1 -0.000004739 -0.000016335 0.000017510 7 8 -0.000002820 0.000000876 0.000007742 8 8 0.000005610 -0.000011597 -0.000004230 9 8 0.000007512 0.000009523 -0.000006570 10 6 0.000049072 0.000134618 0.000081167 11 6 -0.000012235 -0.000030616 -0.000109816 12 6 0.000009042 -0.000034791 -0.000001838 13 6 0.000032667 -0.000040672 -0.000044582 14 1 0.000010605 0.000011473 0.000024213 15 1 -0.000014768 -0.000002602 0.000006316 16 1 -0.000012640 -0.000000540 0.000005092 17 1 0.000018758 -0.000013848 0.000022323 18 6 0.000009364 -0.000048921 -0.000009897 19 1 -0.000010413 -0.000006546 -0.000012269 20 1 0.000026535 -0.000003827 -0.000000003 21 6 0.000000230 0.000040264 -0.000018569 22 1 -0.000001837 -0.000006324 0.000016345 23 1 -0.000006363 0.000013887 0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134618 RMS 0.000029770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118932 RMS 0.000013810 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04623 0.00091 0.00268 0.00707 0.00778 Eigenvalues --- 0.00832 0.01001 0.01071 0.01246 0.01435 Eigenvalues --- 0.01455 0.01722 0.02140 0.02201 0.02260 Eigenvalues --- 0.02692 0.02985 0.03178 0.03312 0.03415 Eigenvalues --- 0.03720 0.03901 0.05154 0.05523 0.05661 Eigenvalues --- 0.06010 0.06560 0.06570 0.07084 0.07139 Eigenvalues --- 0.07725 0.09547 0.10558 0.10725 0.11310 Eigenvalues --- 0.12878 0.14294 0.16811 0.16883 0.23254 Eigenvalues --- 0.26944 0.27366 0.27755 0.29264 0.30792 Eigenvalues --- 0.31972 0.32088 0.32827 0.34523 0.34754 Eigenvalues --- 0.35693 0.35709 0.38206 0.38976 0.40019 Eigenvalues --- 0.40262 0.41022 0.41753 0.50323 0.57427 Eigenvalues --- 0.67917 1.17749 1.18656 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D12 1 -0.42886 -0.41919 -0.24826 -0.23960 -0.16778 D15 R15 R14 D34 D33 1 0.16568 -0.15815 -0.15316 0.15006 0.14856 RFO step: Lambda0=2.093103043D-08 Lambda=-8.51962709D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180226 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81424 -0.00001 0.00000 0.00000 0.00000 2.81424 R2 2.66252 0.00000 0.00000 0.00003 0.00003 2.66255 R3 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R4 2.66180 -0.00003 0.00000 -0.00014 -0.00014 2.66165 R5 2.06543 -0.00003 0.00000 -0.00008 -0.00008 2.06534 R6 4.08595 -0.00002 0.00000 0.00037 0.00037 4.08632 R7 4.83864 -0.00002 0.00000 0.00060 0.00060 4.83924 R8 2.81427 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R9 2.06539 -0.00001 0.00000 -0.00006 -0.00006 2.06534 R10 4.08643 -0.00002 0.00000 -0.00010 -0.00010 4.08634 R11 4.83972 -0.00002 0.00000 -0.00050 -0.00050 4.83922 R12 2.66253 0.00000 0.00000 0.00002 0.00002 2.66255 R13 2.30653 0.00001 0.00000 0.00000 0.00000 2.30654 R14 4.53436 -0.00002 0.00000 -0.00034 -0.00034 4.53402 R15 4.53424 -0.00002 0.00000 -0.00018 -0.00018 4.53406 R16 2.63283 -0.00012 0.00000 -0.00034 -0.00034 2.63249 R17 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R18 2.81671 -0.00002 0.00000 -0.00001 -0.00001 2.81670 R19 2.64041 -0.00004 0.00000 0.00001 0.00001 2.64042 R20 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R21 2.63253 -0.00001 0.00000 -0.00004 -0.00004 2.63249 R22 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R23 2.08320 0.00000 0.00000 -0.00003 -0.00003 2.08317 R24 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R25 2.12808 0.00001 0.00000 -0.00003 -0.00003 2.12805 R26 2.12105 0.00000 0.00000 0.00004 0.00004 2.12108 R27 2.87786 0.00002 0.00000 0.00013 0.00013 2.87799 R28 2.12801 0.00001 0.00000 0.00004 0.00004 2.12805 R29 2.12114 0.00000 0.00000 -0.00006 -0.00006 2.12108 A1 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A2 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A3 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A4 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A5 2.10340 0.00000 0.00000 -0.00011 -0.00011 2.10328 A6 1.74485 0.00000 0.00000 0.00086 0.00087 1.74572 A7 1.56716 -0.00001 0.00000 0.00130 0.00130 1.56846 A8 2.20156 0.00000 0.00000 0.00014 0.00014 2.20170 A9 1.87808 -0.00001 0.00000 -0.00050 -0.00050 1.87758 A10 2.31842 0.00000 0.00000 -0.00055 -0.00055 2.31786 A11 1.29044 0.00001 0.00000 -0.00076 -0.00076 1.28968 A12 1.86741 0.00001 0.00000 0.00007 0.00007 1.86748 A13 2.20174 0.00000 0.00000 -0.00005 -0.00005 2.20170 A14 1.87715 -0.00001 0.00000 0.00042 0.00042 1.87757 A15 2.31739 -0.00001 0.00000 0.00047 0.00046 2.31785 A16 2.10305 0.00000 0.00000 0.00025 0.00025 2.10329 A17 1.74668 0.00001 0.00000 -0.00097 -0.00097 1.74571 A18 1.57005 -0.00001 0.00000 -0.00164 -0.00164 1.56842 A19 1.28907 0.00001 0.00000 0.00065 0.00065 1.28972 A20 1.90277 0.00000 0.00000 -0.00005 -0.00005 1.90272 A21 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A22 2.02835 0.00000 0.00000 0.00004 0.00004 2.02839 A23 1.88434 -0.00001 0.00000 -0.00001 -0.00001 1.88433 A24 1.68853 0.00001 0.00000 0.00011 0.00011 1.68864 A25 1.65613 -0.00001 0.00000 -0.00090 -0.00091 1.65522 A26 2.15916 0.00001 0.00000 0.00004 0.00004 2.15920 A27 1.42459 0.00001 0.00000 -0.00037 -0.00036 1.42423 A28 1.44900 -0.00002 0.00000 -0.00038 -0.00038 1.44861 A29 2.09429 -0.00002 0.00000 -0.00035 -0.00035 2.09394 A30 2.09229 0.00003 0.00000 0.00070 0.00070 2.09300 A31 2.02916 -0.00001 0.00000 -0.00010 -0.00010 2.02907 A32 2.06321 0.00001 0.00000 0.00005 0.00005 2.06326 A33 2.10716 -0.00001 0.00000 0.00000 0.00000 2.10717 A34 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A35 2.06340 -0.00001 0.00000 -0.00014 -0.00014 2.06326 A36 2.10006 0.00000 0.00000 0.00007 0.00007 2.10012 A37 2.10704 0.00001 0.00000 0.00012 0.00012 2.10717 A38 1.68813 0.00000 0.00000 0.00052 0.00052 1.68866 A39 1.65503 0.00000 0.00000 0.00019 0.00019 1.65522 A40 2.15859 0.00000 0.00000 0.00062 0.00062 2.15922 A41 1.42373 0.00001 0.00000 0.00052 0.00052 1.42425 A42 1.44910 -0.00001 0.00000 -0.00051 -0.00051 1.44859 A43 2.09414 -0.00002 0.00000 -0.00021 -0.00021 2.09393 A44 2.09331 0.00001 0.00000 -0.00032 -0.00032 2.09299 A45 2.02874 0.00001 0.00000 0.00034 0.00034 2.02908 A46 1.87515 0.00001 0.00000 0.00030 0.00031 1.87545 A47 1.92154 -0.00001 0.00000 -0.00022 -0.00022 1.92131 A48 1.98206 -0.00001 0.00000 -0.00006 -0.00006 1.98200 A49 1.85777 0.00000 0.00000 -0.00006 -0.00006 1.85771 A50 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A51 1.91887 0.00002 0.00000 0.00003 0.00003 1.91890 A52 1.98212 -0.00002 0.00000 -0.00012 -0.00013 1.98200 A53 1.87568 0.00001 0.00000 -0.00022 -0.00022 1.87546 A54 1.92114 0.00000 0.00000 0.00017 0.00017 1.92131 A55 1.90387 0.00000 0.00000 -0.00010 -0.00010 1.90377 A56 1.91874 0.00002 0.00000 0.00016 0.00016 1.91890 A57 1.85758 0.00000 0.00000 0.00013 0.00012 1.85771 D1 0.00582 0.00000 0.00000 -0.00022 -0.00022 0.00561 D2 2.68739 0.00000 0.00000 -0.00011 -0.00011 2.68727 D3 -1.94926 0.00000 0.00000 -0.00002 -0.00002 -1.94927 D4 -2.35426 0.00001 0.00000 -0.00017 -0.00017 -2.35443 D5 -3.12582 0.00000 0.00000 -0.00003 -0.00003 -3.12585 D6 -0.44426 0.00000 0.00000 0.00007 0.00007 -0.44418 D7 1.20229 0.00000 0.00000 0.00017 0.00017 1.20245 D8 0.79729 0.00001 0.00000 0.00001 0.00001 0.79730 D9 -0.00904 0.00000 0.00000 -0.00011 -0.00011 -0.00915 D10 3.12467 0.00000 0.00000 -0.00026 -0.00025 3.12442 D11 -0.00040 0.00000 0.00000 0.00043 0.00043 0.00003 D12 2.64721 0.00000 0.00000 0.00106 0.00106 2.64827 D13 -1.86394 -0.00001 0.00000 0.00133 0.00133 -1.86261 D14 -1.85679 0.00001 0.00000 0.00251 0.00252 -1.85428 D15 -2.64861 0.00000 0.00000 0.00041 0.00041 -2.64820 D16 -0.00100 0.00000 0.00000 0.00104 0.00104 0.00004 D17 1.77104 0.00000 0.00000 0.00131 0.00131 1.77235 D18 1.77819 0.00001 0.00000 0.00249 0.00249 1.78068 D19 1.86149 0.00000 0.00000 0.00120 0.00120 1.86269 D20 -1.77409 0.00000 0.00000 0.00183 0.00183 -1.77226 D21 -0.00205 0.00000 0.00000 0.00210 0.00210 0.00005 D22 0.00510 0.00001 0.00000 0.00328 0.00328 0.00838 D23 1.85236 -0.00001 0.00000 0.00204 0.00204 1.85440 D24 -1.78321 -0.00001 0.00000 0.00267 0.00267 -1.78054 D25 -0.01118 -0.00001 0.00000 0.00294 0.00293 -0.00824 D26 -0.00403 0.00000 0.00000 0.00412 0.00412 0.00010 D27 0.94450 0.00000 0.00000 -0.00154 -0.00154 0.94296 D28 3.05468 0.00003 0.00000 -0.00098 -0.00098 3.05370 D29 -1.00231 -0.00001 0.00000 -0.00174 -0.00174 -1.00405 D30 1.10787 0.00003 0.00000 -0.00117 -0.00118 1.10669 D31 -0.00514 0.00000 0.00000 -0.00052 -0.00052 -0.00566 D32 3.12643 0.00000 0.00000 -0.00063 -0.00063 3.12580 D33 -2.68633 0.00000 0.00000 -0.00100 -0.00100 -2.68733 D34 0.44524 0.00000 0.00000 -0.00112 -0.00112 0.44412 D35 1.94963 0.00000 0.00000 -0.00042 -0.00042 1.94921 D36 -1.20198 0.00000 0.00000 -0.00054 -0.00054 -1.20253 D37 2.35505 -0.00001 0.00000 -0.00070 -0.00070 2.35435 D38 -0.79657 -0.00001 0.00000 -0.00081 -0.00081 -0.79738 D39 1.00586 -0.00001 0.00000 -0.00189 -0.00189 1.00397 D40 -1.10508 -0.00002 0.00000 -0.00169 -0.00169 -1.10676 D41 -0.94133 -0.00002 0.00000 -0.00170 -0.00170 -0.94304 D42 -3.05227 -0.00003 0.00000 -0.00150 -0.00150 -3.05377 D43 0.00879 0.00000 0.00000 0.00038 0.00038 0.00917 D44 -3.12487 0.00000 0.00000 0.00047 0.00047 -3.12440 D45 1.15002 0.00000 0.00000 -0.00018 -0.00018 1.14984 D46 -1.82167 -0.00001 0.00000 -0.00049 -0.00049 -1.82216 D47 1.19887 0.00000 0.00000 0.00072 0.00072 1.19960 D48 -1.77282 0.00000 0.00000 0.00042 0.00042 -1.77240 D49 2.95360 0.00000 0.00000 -0.00003 -0.00003 2.95356 D50 -0.01810 0.00000 0.00000 -0.00034 -0.00034 -0.01844 D51 -0.58850 0.00000 0.00000 0.00066 0.00066 -0.58783 D52 2.72299 -0.00001 0.00000 0.00036 0.00036 2.72335 D53 2.98505 -0.00001 0.00000 -0.00337 -0.00337 2.98168 D54 0.96883 -0.00001 0.00000 -0.00334 -0.00334 0.96548 D55 -1.19131 -0.00002 0.00000 -0.00316 -0.00316 -1.19447 D56 2.55920 0.00000 0.00000 -0.00364 -0.00364 2.55556 D57 0.54298 0.00000 0.00000 -0.00361 -0.00361 0.53936 D58 -1.61715 -0.00001 0.00000 -0.00343 -0.00343 -1.62059 D59 -1.54115 0.00000 0.00000 -0.00365 -0.00365 -1.54480 D60 2.72581 0.00000 0.00000 -0.00362 -0.00363 2.72218 D61 0.56568 0.00000 0.00000 -0.00344 -0.00344 0.56223 D62 1.21439 0.00000 0.00000 -0.00304 -0.00304 1.21134 D63 -0.80184 0.00000 0.00000 -0.00302 -0.00302 -0.80485 D64 -2.96197 -0.00001 0.00000 -0.00284 -0.00284 -2.96480 D65 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00001 D66 -2.97308 -0.00001 0.00000 0.00038 0.00038 -2.97271 D67 2.97170 0.00001 0.00000 0.00101 0.00101 2.97271 D68 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D69 -1.14993 0.00000 0.00000 0.00009 0.00009 -1.14984 D70 -1.20064 0.00001 0.00000 0.00109 0.00109 -1.19955 D71 -2.95364 0.00000 0.00000 0.00009 0.00009 -2.95355 D72 0.58728 0.00000 0.00000 0.00057 0.00057 0.58785 D73 1.82175 0.00000 0.00000 0.00042 0.00042 1.82217 D74 1.77104 0.00001 0.00000 0.00142 0.00142 1.77246 D75 0.01804 0.00000 0.00000 0.00041 0.00041 0.01845 D76 -2.72423 0.00000 0.00000 0.00089 0.00089 -2.72334 D77 1.19708 0.00001 0.00000 -0.00266 -0.00266 1.19442 D78 -2.97870 0.00000 0.00000 -0.00302 -0.00303 -2.98172 D79 -0.96261 0.00000 0.00000 -0.00291 -0.00291 -0.96552 D80 1.62351 0.00001 0.00000 -0.00299 -0.00299 1.62052 D81 -2.55227 -0.00001 0.00000 -0.00335 -0.00335 -2.55562 D82 -0.53618 0.00000 0.00000 -0.00324 -0.00324 -0.53942 D83 -0.55897 0.00001 0.00000 -0.00333 -0.00333 -0.56230 D84 1.54844 0.00000 0.00000 -0.00369 -0.00369 1.54474 D85 -2.71866 0.00000 0.00000 -0.00358 -0.00358 -2.72224 D86 2.96750 0.00001 0.00000 -0.00275 -0.00275 2.96475 D87 -1.20828 0.00000 0.00000 -0.00312 -0.00312 -1.21140 D88 0.80781 0.00000 0.00000 -0.00300 -0.00300 0.80480 D89 -0.00445 0.00001 0.00000 0.00450 0.00450 0.00004 D90 -2.09591 0.00001 0.00000 0.00493 0.00493 -2.09098 D91 2.15655 0.00000 0.00000 0.00475 0.00475 2.16130 D92 2.08620 0.00001 0.00000 0.00486 0.00486 2.09106 D93 -0.00526 0.00001 0.00000 0.00530 0.00530 0.00004 D94 -2.03599 0.00000 0.00000 0.00512 0.00512 -2.03087 D95 -2.16603 0.00001 0.00000 0.00481 0.00481 -2.16122 D96 2.02569 0.00002 0.00000 0.00525 0.00525 2.03094 D97 -0.00503 0.00001 0.00000 0.00507 0.00507 0.00003 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009517 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-4.155162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444842 -1.138999 -0.258745 2 6 0 0.246675 -0.704145 -1.028880 3 6 0 0.246170 0.704342 -1.029043 4 6 0 1.444046 1.140232 -0.259042 5 1 0 -0.180945 -1.349079 -1.800697 6 1 0 -0.181946 1.348787 -1.800990 7 8 0 2.137317 0.000917 0.195391 8 8 0 1.930906 -2.218746 0.037353 9 8 0 1.929367 2.220395 0.036757 10 6 0 -1.319571 -1.357583 0.311198 11 6 0 -0.850242 -0.698693 1.445302 12 6 0 -0.850713 0.698558 1.445184 13 6 0 -1.320495 1.356939 0.310970 14 1 0 -1.170256 -2.444558 0.204421 15 1 0 -0.344289 -1.254218 2.249536 16 1 0 -0.345136 1.254562 2.249322 17 1 0 -1.171906 2.443993 0.204005 18 6 0 -2.426731 -0.762250 -0.489714 19 1 0 -3.396514 -1.130639 -0.051594 20 1 0 -2.388775 -1.145185 -1.544118 21 6 0 -2.427268 0.760715 -0.489816 22 1 0 -3.397295 1.128480 -0.051710 23 1 0 -2.389618 1.143533 -1.544274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489232 0.000000 3 C 2.329824 1.408487 0.000000 4 C 2.279231 2.329822 1.489231 0.000000 5 H 2.250541 1.092932 2.234819 3.348726 0.000000 6 H 3.348737 2.234815 1.092930 2.250544 2.697867 7 O 1.408961 2.360186 2.360187 1.408961 3.343830 8 O 1.220568 2.503499 3.538359 3.406995 2.931666 9 O 3.406995 3.538356 2.503497 1.220568 4.535504 10 C 2.831006 2.162387 2.915360 3.768532 2.399301 11 C 2.892241 2.706443 3.048443 3.398557 3.377495 12 C 3.398465 3.048414 2.706471 2.892297 3.895787 13 C 3.768470 2.915353 2.162395 2.831000 3.616662 14 H 2.959349 2.560813 3.666506 4.460952 2.489841 15 H 3.083138 3.376364 3.864412 3.901858 4.054635 16 H 3.901738 3.864374 3.376398 3.083202 4.817527 17 H 4.460868 3.666490 2.560807 2.959292 4.403207 18 C 3.896712 2.727851 3.096153 4.319208 2.665821 19 H 4.845793 3.796026 4.194247 5.350786 3.667010 20 H 4.043370 2.721320 3.260213 4.643820 2.232021 21 C 4.319207 3.096187 2.727859 3.896712 3.348972 22 H 5.350758 4.194268 3.796038 4.845792 4.420652 23 H 4.643880 3.260304 2.721347 4.043366 3.340226 6 7 8 9 10 6 H 0.000000 7 O 3.343841 0.000000 8 O 4.535520 2.234835 0.000000 9 O 2.931665 2.234835 4.439141 0.000000 10 C 3.616624 3.716047 3.373750 4.840748 0.000000 11 C 3.895793 3.313191 3.468092 4.269812 1.393054 12 C 3.377528 3.313157 4.269667 3.468213 2.394466 13 C 2.399320 3.715994 4.840660 3.373774 2.714522 14 H 4.403169 4.113450 3.113857 5.603352 1.102366 15 H 4.817547 3.457346 3.316712 4.705193 2.172329 16 H 4.054694 3.457286 4.705002 3.316872 3.395461 17 H 2.489880 4.113350 5.603244 3.113818 3.805953 18 C 3.348877 4.677854 4.624735 5.305556 1.490532 19 H 4.420565 5.653734 5.438133 6.293032 2.120569 20 H 3.340056 4.982464 4.723688 5.698477 2.151861 21 C 2.665798 4.677846 5.305542 4.624739 2.521072 22 H 3.667013 5.653705 6.292978 5.438146 3.260238 23 H 2.232006 4.982484 5.698543 4.723656 3.292926 11 12 13 14 15 11 C 0.000000 12 C 1.397250 0.000000 13 C 2.394466 1.393055 0.000000 14 H 2.165696 3.394227 3.805956 0.000000 15 H 1.100631 2.171815 3.395461 2.506317 0.000000 16 H 2.171816 1.100631 2.172330 4.306500 2.508781 17 H 3.394224 2.165695 1.102364 4.888551 4.306497 18 C 2.496727 2.891646 2.521074 2.211496 3.475930 19 H 2.985093 3.473818 3.260269 2.597721 3.824467 20 H 3.391618 3.834181 3.292901 2.496106 4.310872 21 C 2.891637 2.496721 1.490533 3.512239 3.987833 22 H 3.473771 2.985063 2.120573 4.218046 4.504867 23 H 3.834193 3.391620 2.151859 4.173629 4.932096 16 17 18 19 20 16 H 0.000000 17 H 2.506316 0.000000 18 C 3.987843 3.512239 0.000000 19 H 4.504921 4.218081 1.126117 0.000000 20 H 4.932082 4.173596 1.122429 1.800938 0.000000 21 C 3.475923 2.211503 1.522965 2.169954 2.178415 22 H 3.824438 2.597753 2.169954 2.259120 2.900680 23 H 4.310871 2.496096 2.178412 2.900654 2.288718 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122429 1.800940 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 -1.466971 1.139627 -0.243261 2 6 0 -0.277330 0.704223 -1.026199 3 6 0 -0.277351 -0.704263 -1.026174 4 6 0 -1.467024 -1.139604 -0.243255 5 1 0 0.142189 1.348896 -1.802666 6 1 0 0.142185 -1.348970 -1.802601 7 8 0 -2.154936 0.000029 0.218465 8 8 0 -1.949415 2.219594 0.057909 9 8 0 -1.949532 -2.219547 0.057903 10 6 0 1.303503 1.357256 0.296840 11 6 0 0.846173 0.698691 1.436024 12 6 0 0.846124 -0.698560 1.436092 13 6 0 1.303416 -1.357266 0.296973 14 1 0 1.153450 2.444272 0.191529 15 1 0 0.349120 1.254512 2.245586 16 1 0 0.349032 -1.254269 2.245706 17 1 0 1.153279 -2.444279 0.191764 18 6 0 2.401749 0.761403 -0.515871 19 1 0 3.376333 1.129489 -0.088273 20 1 0 2.352579 1.144213 -1.569857 21 6 0 2.401720 -0.761562 -0.515770 22 1 0 3.376273 -1.129631 -0.088089 23 1 0 2.352571 -1.144505 -1.569709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577965 0.8580886 0.6509489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6212322432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048013215E-01 A.U. after 11 cycles Convg = 0.8591D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001091 0.000000499 -0.000000836 2 6 -0.000001702 -0.000005626 0.000000994 3 6 -0.000001291 0.000002719 0.000002645 4 6 -0.000002118 -0.000000198 0.000000308 5 1 -0.000000620 0.000000864 0.000002290 6 1 -0.000000512 0.000000418 0.000001394 7 8 -0.000001170 0.000000236 0.000001119 8 8 0.000000837 -0.000000516 -0.000000901 9 8 0.000000717 0.000000561 -0.000000556 10 6 -0.000001934 0.000001903 -0.000000393 11 6 0.000004508 0.000010125 -0.000001396 12 6 0.000004004 -0.000008897 -0.000002593 13 6 -0.000002199 -0.000003894 0.000001104 14 1 0.000000938 0.000000758 0.000000869 15 1 -0.000000503 0.000000066 0.000000162 16 1 -0.000000294 -0.000000283 0.000000115 17 1 0.000000262 0.000000202 0.000000441 18 6 -0.000000279 -0.000000680 -0.000001332 19 1 -0.000000478 -0.000000122 -0.000000408 20 1 0.000001144 -0.000000010 0.000000098 21 6 0.000001469 0.000001475 -0.000002949 22 1 -0.000000258 0.000000336 -0.000000245 23 1 0.000000569 0.000000064 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010125 RMS 0.000002248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008740 RMS 0.000000999 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04453 0.00095 0.00275 0.00707 0.00762 Eigenvalues --- 0.00812 0.01008 0.01124 0.01241 0.01436 Eigenvalues --- 0.01460 0.01722 0.02139 0.02172 0.02260 Eigenvalues --- 0.02690 0.02981 0.03178 0.03310 0.03415 Eigenvalues --- 0.03730 0.03896 0.05054 0.05523 0.05614 Eigenvalues --- 0.06009 0.06545 0.06561 0.07084 0.07144 Eigenvalues --- 0.07743 0.09558 0.10559 0.10726 0.11310 Eigenvalues --- 0.12879 0.14294 0.16811 0.16882 0.23260 Eigenvalues --- 0.26944 0.27368 0.27768 0.29265 0.30792 Eigenvalues --- 0.31972 0.32088 0.32827 0.34523 0.34754 Eigenvalues --- 0.35693 0.35717 0.38205 0.38976 0.40019 Eigenvalues --- 0.40261 0.41023 0.41772 0.50322 0.57425 Eigenvalues --- 0.67909 1.17749 1.18656 Eigenvectors required to have negative eigenvalues: R6 R10 R7 R11 D12 1 0.42455 0.42311 0.25139 0.25077 0.16768 D15 R14 R15 D33 D34 1 -0.16278 0.15127 0.14935 -0.14689 -0.14643 RFO step: Lambda0=1.644716030D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003678 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 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R2 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R5 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R6 4.08632 0.00000 0.00000 -0.00001 -0.00001 4.08631 R7 4.83924 0.00000 0.00000 0.00002 0.00002 4.83925 R8 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R9 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R10 4.08634 0.00000 0.00000 -0.00001 -0.00001 4.08633 R11 4.83922 0.00000 0.00000 0.00003 0.00003 4.83925 R12 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R13 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R14 4.53402 0.00000 0.00000 -0.00004 -0.00004 4.53398 R15 4.53406 0.00000 0.00000 -0.00005 -0.00005 4.53400 R16 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R17 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R18 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R19 2.64042 -0.00001 0.00000 -0.00001 -0.00001 2.64041 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R22 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R23 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R24 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R25 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R26 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R27 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R28 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R29 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A1 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A4 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A5 2.10328 0.00000 0.00000 0.00000 0.00000 2.10329 A6 1.74572 0.00000 0.00000 0.00001 0.00001 1.74573 A7 1.56846 0.00000 0.00000 -0.00001 -0.00001 1.56845 A8 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A9 1.87758 0.00000 0.00000 0.00000 0.00000 1.87758 A10 2.31786 0.00000 0.00000 -0.00001 -0.00001 2.31786 A11 1.28968 0.00000 0.00000 0.00000 0.00000 1.28968 A12 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A13 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A14 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A15 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A16 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10329 A17 1.74571 0.00000 0.00000 0.00002 0.00002 1.74573 A18 1.56842 0.00000 0.00000 0.00003 0.00003 1.56845 A19 1.28972 0.00000 0.00000 -0.00003 -0.00003 1.28969 A20 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A23 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A24 1.68864 0.00000 0.00000 -0.00001 -0.00001 1.68863 A25 1.65522 0.00000 0.00000 -0.00002 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0.00003 0.00003 2.09302 A45 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A46 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A47 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A48 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A49 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A50 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A51 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A52 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A53 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A54 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A55 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A56 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A57 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 D1 0.00561 0.00000 0.00000 0.00004 0.00004 0.00565 D2 2.68727 0.00000 0.00000 0.00006 0.00006 2.68733 D3 -1.94927 0.00000 0.00000 0.00004 0.00004 -1.94923 D4 -2.35443 0.00000 0.00000 0.00006 0.00006 -2.35437 D5 -3.12585 0.00000 0.00000 0.00006 0.00006 -3.12579 D6 -0.44418 0.00000 0.00000 0.00008 0.00008 -0.44411 D7 1.20245 0.00000 0.00000 0.00006 0.00006 1.20251 D8 0.79730 0.00000 0.00000 0.00007 0.00007 0.79737 D9 -0.00915 0.00000 0.00000 -0.00004 -0.00004 -0.00919 D10 3.12442 0.00000 0.00000 -0.00005 -0.00005 3.12437 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 2.64827 0.00000 0.00000 -0.00002 -0.00002 2.64825 D13 -1.86261 0.00000 0.00000 -0.00005 -0.00005 -1.86266 D14 -1.85428 0.00000 0.00000 -0.00007 -0.00007 -1.85434 D15 -2.64820 0.00000 0.00000 -0.00005 -0.00005 -2.64824 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 1.77235 0.00000 0.00000 -0.00007 -0.00007 1.77228 D18 1.78068 0.00000 0.00000 -0.00009 -0.00009 1.78060 D19 1.86269 0.00000 0.00000 -0.00002 -0.00002 1.86267 D20 -1.77226 0.00000 0.00000 -0.00002 -0.00002 -1.77227 D21 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D22 0.00838 0.00000 0.00000 -0.00006 -0.00006 0.00832 D23 1.85440 0.00000 0.00000 -0.00005 -0.00005 1.85435 D24 -1.78054 0.00000 0.00000 -0.00004 -0.00004 -1.78059 D25 -0.00824 0.00000 0.00000 -0.00007 -0.00007 -0.00831 D26 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D27 0.94296 0.00000 0.00000 0.00003 0.00003 0.94299 D28 3.05370 0.00000 0.00000 0.00005 0.00005 3.05375 D29 -1.00405 0.00000 0.00000 0.00003 0.00003 -1.00402 D30 1.10669 0.00000 0.00000 0.00004 0.00004 1.10673 D31 -0.00566 0.00000 0.00000 0.00001 0.00001 -0.00565 D32 3.12580 0.00000 0.00000 -0.00001 -0.00001 3.12579 D33 -2.68733 0.00000 0.00000 0.00000 0.00000 -2.68734 D34 0.44412 0.00000 0.00000 -0.00001 -0.00001 0.44411 D35 1.94921 0.00000 0.00000 0.00001 0.00001 1.94922 D36 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20252 D37 2.35435 0.00000 0.00000 0.00002 0.00002 2.35436 D38 -0.79738 0.00000 0.00000 0.00000 0.00000 -0.79738 D39 1.00397 0.00000 0.00000 0.00005 0.00005 1.00401 D40 -1.10676 0.00000 0.00000 0.00002 0.00002 -1.10674 D41 -0.94304 0.00000 0.00000 0.00004 0.00004 -0.94300 D42 -3.05377 0.00000 0.00000 0.00001 0.00001 -3.05375 D43 0.00917 0.00000 0.00000 0.00002 0.00002 0.00919 D44 -3.12440 0.00000 0.00000 0.00003 0.00003 -3.12437 D45 1.14984 0.00000 0.00000 0.00002 0.00002 1.14985 D46 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D47 1.19960 0.00000 0.00000 0.00000 0.00000 1.19959 D48 -1.77240 0.00000 0.00000 -0.00002 -0.00002 -1.77242 D49 2.95356 0.00000 0.00000 0.00002 0.00002 2.95358 D50 -0.01844 0.00000 0.00000 0.00000 0.00000 -0.01843 D51 -0.58783 0.00000 0.00000 0.00004 0.00004 -0.58780 D52 2.72335 0.00000 0.00000 0.00002 0.00002 2.72338 D53 2.98168 0.00000 0.00000 0.00001 0.00001 2.98169 D54 0.96548 0.00000 0.00000 0.00001 0.00001 0.96549 D55 -1.19447 0.00000 0.00000 0.00002 0.00002 -1.19445 D56 2.55556 0.00000 0.00000 0.00001 0.00001 2.55558 D57 0.53936 0.00000 0.00000 0.00001 0.00001 0.53938 D58 -1.62059 0.00000 0.00000 0.00002 0.00002 -1.62056 D59 -1.54480 0.00000 0.00000 -0.00001 -0.00001 -1.54481 D60 2.72218 0.00000 0.00000 -0.00001 -0.00001 2.72217 D61 0.56223 0.00000 0.00000 0.00000 0.00000 0.56223 D62 1.21134 0.00000 0.00000 0.00000 0.00000 1.21135 D63 -0.80485 0.00000 0.00000 0.00000 0.00000 -0.80485 D64 -2.96480 0.00000 0.00000 0.00001 0.00001 -2.96479 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 -2.97271 0.00000 0.00000 -0.00002 -0.00002 -2.97273 D67 2.97271 0.00000 0.00000 0.00001 0.00001 2.97272 D68 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D69 -1.14984 0.00000 0.00000 -0.00001 -0.00001 -1.14985 D70 -1.19955 0.00000 0.00000 -0.00004 -0.00004 -1.19959 D71 -2.95355 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D72 0.58785 0.00000 0.00000 -0.00005 -0.00005 0.58780 D73 1.82217 0.00000 0.00000 0.00000 0.00000 1.82217 D74 1.77246 0.00000 0.00000 -0.00002 -0.00002 1.77243 D75 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D76 -2.72334 0.00000 0.00000 -0.00003 -0.00003 -2.72337 D77 1.19442 0.00000 0.00000 0.00004 0.00004 1.19446 D78 -2.98172 0.00000 0.00000 0.00005 0.00005 -2.98168 D79 -0.96552 0.00000 0.00000 0.00005 0.00005 -0.96547 D80 1.62052 0.00000 0.00000 0.00005 0.00005 1.62057 D81 -2.55562 0.00000 0.00000 0.00006 0.00006 -2.55557 D82 -0.53942 0.00000 0.00000 0.00006 0.00006 -0.53937 D83 -0.56230 0.00000 0.00000 0.00008 0.00008 -0.56222 D84 1.54474 0.00000 0.00000 0.00009 0.00009 1.54483 D85 -2.72224 0.00000 0.00000 0.00008 0.00008 -2.72215 D86 2.96475 0.00000 0.00000 0.00005 0.00005 2.96480 D87 -1.21140 0.00000 0.00000 0.00006 0.00006 -1.21134 D88 0.80480 0.00000 0.00000 0.00006 0.00006 0.80486 D89 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D90 -2.09098 0.00000 0.00000 -0.00006 -0.00006 -2.09104 D91 2.16130 0.00000 0.00000 -0.00006 -0.00006 2.16124 D92 2.09106 0.00000 0.00000 -0.00004 -0.00004 2.09102 D93 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D94 -2.03087 0.00000 0.00000 -0.00005 -0.00005 -2.03092 D95 -2.16122 0.00000 0.00000 -0.00004 -0.00004 -2.16126 D96 2.03094 0.00000 0.00000 -0.00005 -0.00005 2.03089 D97 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-8.920851D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1624 -DE/DX = 0.0 ! ! R7 R(2,14) 2.5608 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R10 R(3,13) 2.1624 -DE/DX = 0.0 ! ! R11 R(3,17) 2.5608 -DE/DX = 0.0 ! ! R12 R(4,7) 1.409 -DE/DX = 0.0 ! ! R13 R(4,9) 1.2206 -DE/DX = 0.0 ! ! R14 R(5,10) 2.3993 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3993 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R17 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R18 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3973 -DE/DX = 0.0 ! ! R20 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R22 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R23 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R24 R(13,21) 1.4905 -DE/DX = 0.0 ! ! R25 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R26 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R27 R(18,21) 1.523 -DE/DX = 0.0 ! ! R28 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R29 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0179 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.7616 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2183 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9985 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.5092 -DE/DX = 0.0 ! ! A6 A(1,2,10) 100.0223 -DE/DX = 0.0 ! ! A7 A(1,2,14) 89.8661 -DE/DX = 0.0 ! ! A8 A(3,2,5) 126.1481 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.5775 -DE/DX = 0.0 ! ! A10 A(3,2,14) 132.8038 -DE/DX = 0.0 ! ! A11 A(5,2,14) 73.893 -DE/DX = 0.0 ! ! A12 A(2,3,4) 106.9985 -DE/DX = 0.0 ! ! A13 A(2,3,6) 126.1478 -DE/DX = 0.0 ! ! A14 A(2,3,13) 107.5767 -DE/DX = 0.0 ! ! A15 A(2,3,17) 132.803 -DE/DX = 0.0 ! ! A16 A(4,3,6) 120.5098 -DE/DX = 0.0 ! ! A17 A(4,3,13) 100.0217 -DE/DX = 0.0 ! ! A18 A(4,3,17) 89.8638 -DE/DX = 0.0 ! ! A19 A(6,3,17) 73.8953 -DE/DX = 0.0 ! ! A20 A(3,4,7) 109.018 -DE/DX = 0.0 ! ! A21 A(3,4,9) 134.7615 -DE/DX = 0.0 ! ! A22 A(7,4,9) 116.2183 -DE/DX = 0.0 ! ! A23 A(1,7,4) 107.9643 -DE/DX = 0.0 ! ! A24 A(2,10,11) 96.7519 -DE/DX = 0.0 ! ! A25 A(2,10,18) 94.8372 -DE/DX = 0.0 ! ! A26 A(5,10,11) 123.7129 -DE/DX = 0.0 ! ! A27 A(5,10,14) 81.6023 -DE/DX = 0.0 ! ! A28 A(5,10,18) 82.9995 -DE/DX = 0.0 ! ! A29 A(11,10,14) 119.9736 -DE/DX = 0.0 ! ! A30 A(11,10,18) 119.9199 -DE/DX = 0.0 ! ! A31 A(14,10,18) 116.257 -DE/DX = 0.0 ! ! A32 A(10,11,12) 118.2162 -DE/DX = 0.0 ! ! A33 A(10,11,15) 120.7317 -DE/DX = 0.0 ! ! A34 A(12,11,15) 120.3281 -DE/DX = 0.0 ! ! A35 A(11,12,13) 118.2162 -DE/DX = 0.0 ! ! A36 A(11,12,16) 120.3282 -DE/DX = 0.0 ! ! A37 A(13,12,16) 120.7317 -DE/DX = 0.0 ! ! A38 A(3,13,12) 96.7529 -DE/DX = 0.0 ! ! A39 A(3,13,21) 94.8372 -DE/DX = 0.0 ! ! A40 A(6,13,12) 123.7139 -DE/DX = 0.0 ! ! A41 A(6,13,17) 81.6035 -DE/DX = 0.0 ! ! A42 A(6,13,21) 82.9978 -DE/DX = 0.0 ! ! A43 A(12,13,17) 119.9735 -DE/DX = 0.0 ! ! A44 A(12,13,21) 119.9193 -DE/DX = 0.0 ! ! A45 A(17,13,21) 116.2576 -DE/DX = 0.0 ! ! A46 A(10,18,19) 107.4555 -DE/DX = 0.0 ! ! A47 A(10,18,20) 110.0832 -DE/DX = 0.0 ! ! A48 A(10,18,21) 113.5599 -DE/DX = 0.0 ! ! A49 A(19,18,20) 106.4387 -DE/DX = 0.0 ! ! A50 A(19,18,21) 109.078 -DE/DX = 0.0 ! ! A51 A(20,18,21) 109.9449 -DE/DX = 0.0 ! ! A52 A(13,21,18) 113.56 -DE/DX = 0.0 ! ! A53 A(13,21,22) 107.4557 -DE/DX = 0.0 ! ! A54 A(13,21,23) 110.0829 -DE/DX = 0.0 ! ! A55 A(18,21,22) 109.0781 -DE/DX = 0.0 ! ! A56 A(18,21,23) 109.9447 -DE/DX = 0.0 ! ! A57 A(22,21,23) 106.4389 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3213 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9695 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) -111.6852 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -134.8989 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -179.0979 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -25.4498 -DE/DX = 0.0 ! ! D7 D(8,1,2,10) 68.8955 -DE/DX = 0.0 ! ! D8 D(8,1,2,14) 45.6819 -DE/DX = 0.0 ! ! D9 D(2,1,7,4) -0.5243 -DE/DX = 0.0 ! ! D10 D(8,1,7,4) 179.0161 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0016 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 151.7346 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -106.7199 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) -106.2422 -DE/DX = 0.0 ! ! D15 D(5,2,3,4) -151.7305 -DE/DX = 0.0 ! ! D16 D(5,2,3,6) 0.0025 -DE/DX = 0.0 ! ! D17 D(5,2,3,13) 101.548 -DE/DX = 0.0 ! ! D18 D(5,2,3,17) 102.0257 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) 106.7242 -DE/DX = 0.0 ! ! D20 D(10,2,3,6) -101.5428 -DE/DX = 0.0 ! ! D21 D(10,2,3,13) 0.0027 -DE/DX = 0.0 ! ! D22 D(10,2,3,17) 0.4803 -DE/DX = 0.0 ! ! D23 D(14,2,3,4) 106.2493 -DE/DX = 0.0 ! ! D24 D(14,2,3,6) -102.0177 -DE/DX = 0.0 ! ! D25 D(14,2,3,13) -0.4722 -DE/DX = 0.0 ! ! D26 D(14,2,3,17) 0.0055 -DE/DX = 0.0 ! ! D27 D(1,2,10,11) 54.0278 -DE/DX = 0.0 ! ! D28 D(1,2,10,18) 174.9642 -DE/DX = 0.0 ! ! D29 D(3,2,10,11) -57.5277 -DE/DX = 0.0 ! ! D30 D(3,2,10,18) 63.4087 -DE/DX = 0.0 ! ! D31 D(2,3,4,7) -0.3241 -DE/DX = 0.0 ! ! D32 D(2,3,4,9) 179.095 -DE/DX = 0.0 ! ! D33 D(6,3,4,7) -153.9728 -DE/DX = 0.0 ! ! D34 D(6,3,4,9) 25.4463 -DE/DX = 0.0 ! ! D35 D(13,3,4,7) 111.6813 -DE/DX = 0.0 ! ! D36 D(13,3,4,9) -68.8996 -DE/DX = 0.0 ! ! D37 D(17,3,4,7) 134.8943 -DE/DX = 0.0 ! ! D38 D(17,3,4,9) -45.6866 -DE/DX = 0.0 ! ! D39 D(2,3,13,12) 57.523 -DE/DX = 0.0 ! ! D40 D(2,3,13,21) -63.4129 -DE/DX = 0.0 ! ! D41 D(4,3,13,12) -54.032 -DE/DX = 0.0 ! ! D42 D(4,3,13,21) -174.9679 -DE/DX = 0.0 ! ! D43 D(3,4,7,1) 0.5253 -DE/DX = 0.0 ! ! D44 D(9,4,7,1) -179.0149 -DE/DX = 0.0 ! ! D45 D(2,10,11,12) 65.8809 -DE/DX = 0.0 ! ! D46 D(2,10,11,15) -104.402 -DE/DX = 0.0 ! ! D47 D(5,10,11,12) 68.7318 -DE/DX = 0.0 ! ! D48 D(5,10,11,15) -101.5511 -DE/DX = 0.0 ! ! D49 D(14,10,11,12) 169.2266 -DE/DX = 0.0 ! ! D50 D(14,10,11,15) -1.0563 -DE/DX = 0.0 ! ! D51 D(18,10,11,12) -33.6804 -DE/DX = 0.0 ! ! D52 D(18,10,11,15) 156.0367 -DE/DX = 0.0 ! ! D53 D(2,10,18,19) 170.8378 -DE/DX = 0.0 ! ! D54 D(2,10,18,20) 55.3181 -DE/DX = 0.0 ! ! D55 D(2,10,18,21) -68.4379 -DE/DX = 0.0 ! ! D56 D(5,10,18,19) 146.423 -DE/DX = 0.0 ! ! D57 D(5,10,18,20) 30.9033 -DE/DX = 0.0 ! ! D58 D(5,10,18,21) -92.8527 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -88.5107 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 155.9696 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) 32.2136 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 69.4049 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -46.1148 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) -169.8708 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0003 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) -170.3235 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) 170.3239 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0001 -DE/DX = 0.0 ! ! D69 D(11,12,13,3) -65.8807 -DE/DX = 0.0 ! ! D70 D(11,12,13,6) -68.7289 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) -169.2261 -DE/DX = 0.0 ! ! D72 D(11,12,13,21) 33.681 -DE/DX = 0.0 ! ! D73 D(16,12,13,3) 104.4025 -DE/DX = 0.0 ! ! D74 D(16,12,13,6) 101.5543 -DE/DX = 0.0 ! ! D75 D(16,12,13,17) 1.0571 -DE/DX = 0.0 ! ! D76 D(16,12,13,21) -156.0358 -DE/DX = 0.0 ! ! D77 D(3,13,21,18) 68.4354 -DE/DX = 0.0 ! ! D78 D(3,13,21,22) -170.8401 -DE/DX = 0.0 ! ! D79 D(3,13,21,23) -55.3203 -DE/DX = 0.0 ! ! D80 D(6,13,21,18) 92.849 -DE/DX = 0.0 ! ! D81 D(6,13,21,22) -146.4265 -DE/DX = 0.0 ! ! D82 D(6,13,21,23) -30.9066 -DE/DX = 0.0 ! ! D83 D(12,13,21,18) -32.2172 -DE/DX = 0.0 ! ! D84 D(12,13,21,22) 88.5073 -DE/DX = 0.0 ! ! D85 D(12,13,21,23) -155.9728 -DE/DX = 0.0 ! ! D86 D(17,13,21,18) 169.8674 -DE/DX = 0.0 ! ! D87 D(17,13,21,22) -69.408 -DE/DX = 0.0 ! ! D88 D(17,13,21,23) 46.1118 -DE/DX = 0.0 ! ! D89 D(10,18,21,13) 0.0024 -DE/DX = 0.0 ! ! D90 D(10,18,21,22) -119.8044 -DE/DX = 0.0 ! ! D91 D(10,18,21,23) 123.8332 -DE/DX = 0.0 ! ! D92 D(19,18,21,13) 119.8089 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 0.0021 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -116.3603 -DE/DX = 0.0 ! ! D95 D(20,18,21,13) -123.8289 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) 116.3643 -DE/DX = 0.0 ! ! D97 D(20,18,21,23) 0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444842 -1.138999 -0.258745 2 6 0 0.246675 -0.704145 -1.028880 3 6 0 0.246170 0.704342 -1.029043 4 6 0 1.444046 1.140232 -0.259042 5 1 0 -0.180945 -1.349079 -1.800697 6 1 0 -0.181946 1.348787 -1.800990 7 8 0 2.137317 0.000917 0.195391 8 8 0 1.930906 -2.218746 0.037353 9 8 0 1.929367 2.220395 0.036757 10 6 0 -1.319571 -1.357583 0.311198 11 6 0 -0.850242 -0.698693 1.445302 12 6 0 -0.850713 0.698558 1.445184 13 6 0 -1.320495 1.356939 0.310970 14 1 0 -1.170256 -2.444558 0.204421 15 1 0 -0.344289 -1.254218 2.249536 16 1 0 -0.345136 1.254562 2.249322 17 1 0 -1.171906 2.443993 0.204005 18 6 0 -2.426731 -0.762250 -0.489714 19 1 0 -3.396514 -1.130639 -0.051594 20 1 0 -2.388775 -1.145185 -1.544118 21 6 0 -2.427268 0.760715 -0.489816 22 1 0 -3.397295 1.128480 -0.051710 23 1 0 -2.389618 1.143533 -1.544274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489232 0.000000 3 C 2.329824 1.408487 0.000000 4 C 2.279231 2.329822 1.489231 0.000000 5 H 2.250541 1.092932 2.234819 3.348726 0.000000 6 H 3.348737 2.234815 1.092930 2.250544 2.697867 7 O 1.408961 2.360186 2.360187 1.408961 3.343830 8 O 1.220568 2.503499 3.538359 3.406995 2.931666 9 O 3.406995 3.538356 2.503497 1.220568 4.535504 10 C 2.831006 2.162387 2.915360 3.768532 2.399301 11 C 2.892241 2.706443 3.048443 3.398557 3.377495 12 C 3.398465 3.048414 2.706471 2.892297 3.895787 13 C 3.768470 2.915353 2.162395 2.831000 3.616662 14 H 2.959349 2.560813 3.666506 4.460952 2.489841 15 H 3.083138 3.376364 3.864412 3.901858 4.054635 16 H 3.901738 3.864374 3.376398 3.083202 4.817527 17 H 4.460868 3.666490 2.560807 2.959292 4.403207 18 C 3.896712 2.727851 3.096153 4.319208 2.665821 19 H 4.845793 3.796026 4.194247 5.350786 3.667010 20 H 4.043370 2.721320 3.260213 4.643820 2.232021 21 C 4.319207 3.096187 2.727859 3.896712 3.348972 22 H 5.350758 4.194268 3.796038 4.845792 4.420652 23 H 4.643880 3.260304 2.721347 4.043366 3.340226 6 7 8 9 10 6 H 0.000000 7 O 3.343841 0.000000 8 O 4.535520 2.234835 0.000000 9 O 2.931665 2.234835 4.439141 0.000000 10 C 3.616624 3.716047 3.373750 4.840748 0.000000 11 C 3.895793 3.313191 3.468092 4.269812 1.393054 12 C 3.377528 3.313157 4.269667 3.468213 2.394466 13 C 2.399320 3.715994 4.840660 3.373774 2.714522 14 H 4.403169 4.113450 3.113857 5.603352 1.102366 15 H 4.817547 3.457346 3.316712 4.705193 2.172329 16 H 4.054694 3.457286 4.705002 3.316872 3.395461 17 H 2.489880 4.113350 5.603244 3.113818 3.805953 18 C 3.348877 4.677854 4.624735 5.305556 1.490532 19 H 4.420565 5.653734 5.438133 6.293032 2.120569 20 H 3.340056 4.982464 4.723688 5.698477 2.151861 21 C 2.665798 4.677846 5.305542 4.624739 2.521072 22 H 3.667013 5.653705 6.292978 5.438146 3.260238 23 H 2.232006 4.982484 5.698543 4.723656 3.292926 11 12 13 14 15 11 C 0.000000 12 C 1.397250 0.000000 13 C 2.394466 1.393055 0.000000 14 H 2.165696 3.394227 3.805956 0.000000 15 H 1.100631 2.171815 3.395461 2.506317 0.000000 16 H 2.171816 1.100631 2.172330 4.306500 2.508781 17 H 3.394224 2.165695 1.102364 4.888551 4.306497 18 C 2.496727 2.891646 2.521074 2.211496 3.475930 19 H 2.985093 3.473818 3.260269 2.597721 3.824467 20 H 3.391618 3.834181 3.292901 2.496106 4.310872 21 C 2.891637 2.496721 1.490533 3.512239 3.987833 22 H 3.473771 2.985063 2.120573 4.218046 4.504867 23 H 3.834193 3.391620 2.151859 4.173629 4.932096 16 17 18 19 20 16 H 0.000000 17 H 2.506316 0.000000 18 C 3.987843 3.512239 0.000000 19 H 4.504921 4.218081 1.126117 0.000000 20 H 4.932082 4.173596 1.122429 1.800938 0.000000 21 C 3.475923 2.211503 1.522965 2.169954 2.178415 22 H 3.824438 2.597753 2.169954 2.259120 2.900680 23 H 4.310871 2.496096 2.178412 2.900654 2.288718 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122429 1.800940 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 -1.466971 1.139627 -0.243261 2 6 0 -0.277330 0.704223 -1.026199 3 6 0 -0.277351 -0.704263 -1.026174 4 6 0 -1.467024 -1.139604 -0.243255 5 1 0 0.142189 1.348896 -1.802666 6 1 0 0.142185 -1.348970 -1.802601 7 8 0 -2.154936 0.000029 0.218465 8 8 0 -1.949415 2.219594 0.057909 9 8 0 -1.949532 -2.219547 0.057903 10 6 0 1.303503 1.357256 0.296840 11 6 0 0.846173 0.698691 1.436024 12 6 0 0.846124 -0.698560 1.436092 13 6 0 1.303416 -1.357266 0.296973 14 1 0 1.153450 2.444272 0.191529 15 1 0 0.349120 1.254512 2.245586 16 1 0 0.349032 -1.254269 2.245706 17 1 0 1.153279 -2.444279 0.191764 18 6 0 2.401749 0.761403 -0.515871 19 1 0 3.376333 1.129489 -0.088273 20 1 0 2.352579 1.144213 -1.569857 21 6 0 2.401720 -0.761562 -0.515770 22 1 0 3.376273 -1.129631 -0.088089 23 1 0 2.352571 -1.144505 -1.569709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577965 0.8580886 0.6509489 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678885 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826732 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258664 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265265 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150351 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861274 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909898 Mulliken atomic charges: 1 1 C 0.321115 2 C -0.206890 3 C -0.206893 4 C 0.321116 5 H 0.173268 6 H 0.173267 7 O -0.258664 8 O -0.265265 9 O -0.265265 10 C -0.083422 11 C -0.150351 12 C -0.150355 13 C -0.083423 14 H 0.138725 15 H 0.152714 16 H 0.152714 17 H 0.138726 18 C -0.140040 19 H 0.099377 20 H 0.090103 21 C -0.140039 22 H 0.099378 23 H 0.090102 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321115 2 C -0.033622 3 C -0.033626 4 C 0.321116 7 O -0.258664 8 O -0.265265 9 O -0.265265 10 C 0.055303 11 C 0.002364 12 C 0.002359 13 C 0.055303 18 C 0.049440 21 C 0.049441 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8570 Y= -0.0001 Z= -1.9279 Tot= 6.1662 N-N= 4.686212322432D+02 E-N=-8.394459316361D+02 KE=-4.711703378752D+01 1|1|UNPC-CHWS-280|FTS|RAM1|ZDO|C10H10O3|MW1008|10-Nov-2011|0||# opt=(c alcfc,ts,modredundant,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.4448420394,-1.1389991923,-0.2587453684|C,0.246674518 2,-0.7041445441,-1.0288802055|C,0.2461696774,0.7043421321,-1.029042856 6|C,1.4440458492,1.1402318326,-0.2590424799|H,-0.1809448862,-1.3490794 303,-1.8006974047|H,-0.1819462703,1.3487870263,-1.8009904209|O,2.13731 67148,0.0009170901,0.1953911285|O,1.9309056671,-2.218746135,0.03735343 03|O,1.9293670897,2.220394704,0.036756637|C,-1.3195711475,-1.357583260 9,0.3111979567|C,-0.8502417963,-0.6986926981,1.445301994|C,-0.85071326 82,0.6985576189,1.4451840471|C,-1.3204947114,1.3569387841,0.3109698122 |H,-1.1702558401,-2.4445581732,0.2044208295|H,-0.3442890936,-1.2542183 352,2.2495357847|H,-0.3451355767,1.2545623734,2.2493223228|H,-1.171905 9142,2.4439929628,0.2040049476|C,-2.4267308522,-0.7622496213,-0.489713 9422|H,-3.3965143431,-1.1306392967,-0.0515939992|H,-2.38877503,-1.1451 851379,-1.544117694|C,-2.4272683593,0.7607153595,-0.4898159516|H,-3.39 72948349,1.1284803376,-0.0517101223|H,-2.3896184116,1.1435330335,-1.54 42736249||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515048|RMSD=8.591e -009|RMSF=2.248e-006|Dipole=-2.3123768,-0.0009322,-0.7336254|PG=C01 [X (C10H10O3)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:53:16 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Endo\MJWTS_endo_guess_optfreq.chk Charge = 0 Multiplicity = 1 C,0,1.4448420394,-1.1389991923,-0.2587453684 C,0,0.2466745182,-0.7041445441,-1.0288802055 C,0,0.2461696774,0.7043421321,-1.0290428566 C,0,1.4440458492,1.1402318326,-0.2590424799 H,0,-0.1809448862,-1.3490794303,-1.8006974047 H,0,-0.1819462703,1.3487870263,-1.8009904209 O,0,2.1373167148,0.0009170901,0.1953911285 O,0,1.9309056671,-2.218746135,0.0373534303 O,0,1.9293670897,2.220394704,0.036756637 C,0,-1.3195711475,-1.3575832609,0.3111979567 C,0,-0.8502417963,-0.6986926981,1.445301994 C,0,-0.8507132682,0.6985576189,1.4451840471 C,0,-1.3204947114,1.3569387841,0.3109698122 H,0,-1.1702558401,-2.4445581732,0.2044208295 H,0,-0.3442890936,-1.2542183352,2.2495357847 H,0,-0.3451355767,1.2545623734,2.2493223228 H,0,-1.1719059142,2.4439929628,0.2040049476 C,0,-2.4267308522,-0.7622496213,-0.4897139422 H,0,-3.3965143431,-1.1306392967,-0.0515939992 H,0,-2.38877503,-1.1451851379,-1.544117694 C,0,-2.4272683593,0.7607153595,-0.4898159516 H,0,-3.3972948349,1.1284803376,-0.0517101223 H,0,-2.3896184116,1.1435330335,-1.5442736249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.5608 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.5608 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.409 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.2206 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.3993 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3993 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3973 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(13,21) 1.4905 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.1261 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R29 R(21,23) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0179 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.7616 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.2183 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9985 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.5092 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 100.0223 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 89.8661 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 126.1481 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.5775 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 132.8038 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 73.893 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 106.9985 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 126.1478 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 107.5767 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 132.803 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 120.5098 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 100.0217 calculate D2E/DX2 analytically ! ! A18 A(4,3,17) 89.8638 calculate D2E/DX2 analytically ! ! A19 A(6,3,17) 73.8953 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 109.018 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 134.7615 calculate D2E/DX2 analytically ! ! A22 A(7,4,9) 116.2183 calculate D2E/DX2 analytically ! ! A23 A(1,7,4) 107.9643 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 96.7519 calculate D2E/DX2 analytically ! ! A25 A(2,10,18) 94.8372 calculate D2E/DX2 analytically ! ! A26 A(5,10,11) 123.7129 calculate D2E/DX2 analytically ! ! A27 A(5,10,14) 81.6023 calculate D2E/DX2 analytically ! ! A28 A(5,10,18) 82.9995 calculate D2E/DX2 analytically ! ! A29 A(11,10,14) 119.9736 calculate D2E/DX2 analytically ! ! A30 A(11,10,18) 119.9199 calculate D2E/DX2 analytically ! ! A31 A(14,10,18) 116.257 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 118.2162 calculate D2E/DX2 analytically ! ! A33 A(10,11,15) 120.7317 calculate D2E/DX2 analytically ! ! A34 A(12,11,15) 120.3281 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 118.2162 calculate D2E/DX2 analytically ! ! A36 A(11,12,16) 120.3282 calculate D2E/DX2 analytically ! ! A37 A(13,12,16) 120.7317 calculate D2E/DX2 analytically ! ! A38 A(3,13,12) 96.7529 calculate D2E/DX2 analytically ! ! A39 A(3,13,21) 94.8372 calculate D2E/DX2 analytically ! ! A40 A(6,13,12) 123.7139 calculate D2E/DX2 analytically ! ! A41 A(6,13,17) 81.6035 calculate D2E/DX2 analytically ! ! A42 A(6,13,21) 82.9978 calculate D2E/DX2 analytically ! ! A43 A(12,13,17) 119.9735 calculate D2E/DX2 analytically ! ! A44 A(12,13,21) 119.9193 calculate D2E/DX2 analytically ! ! A45 A(17,13,21) 116.2576 calculate D2E/DX2 analytically ! ! A46 A(10,18,19) 107.4555 calculate D2E/DX2 analytically ! ! A47 A(10,18,20) 110.0832 calculate D2E/DX2 analytically ! ! A48 A(10,18,21) 113.5599 calculate D2E/DX2 analytically ! ! A49 A(19,18,20) 106.4387 calculate D2E/DX2 analytically ! ! A50 A(19,18,21) 109.078 calculate D2E/DX2 analytically ! ! A51 A(20,18,21) 109.9449 calculate D2E/DX2 analytically ! ! A52 A(13,21,18) 113.56 calculate D2E/DX2 analytically ! ! A53 A(13,21,22) 107.4557 calculate D2E/DX2 analytically ! ! A54 A(13,21,23) 110.0829 calculate D2E/DX2 analytically ! ! A55 A(18,21,22) 109.0781 calculate D2E/DX2 analytically ! ! A56 A(18,21,23) 109.9447 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 106.4389 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.3213 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 153.9695 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) -111.6852 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -134.8989 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -179.0979 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -25.4498 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,10) 68.8955 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,14) 45.6819 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,4) -0.5243 calculate D2E/DX2 analytically ! ! D10 D(8,1,7,4) 179.0161 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0016 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 151.7346 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -106.7199 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,17) -106.2422 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,4) -151.7305 calculate D2E/DX2 analytically ! ! D16 D(5,2,3,6) 0.0025 calculate D2E/DX2 analytically ! ! D17 D(5,2,3,13) 101.548 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,17) 102.0257 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) 106.7242 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,6) -101.5428 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,13) 0.0027 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,17) 0.4803 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,4) 106.2493 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,6) -102.0177 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,13) -0.4722 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,17) 0.0055 calculate D2E/DX2 analytically ! ! D27 D(1,2,10,11) 54.0278 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,18) 174.9642 calculate D2E/DX2 analytically ! ! D29 D(3,2,10,11) -57.5277 calculate D2E/DX2 analytically ! ! D30 D(3,2,10,18) 63.4087 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,7) -0.3241 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,9) 179.095 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,7) -153.9728 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,9) 25.4463 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,7) 111.6813 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,9) -68.8996 calculate D2E/DX2 analytically ! ! D37 D(17,3,4,7) 134.8943 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,9) -45.6866 calculate D2E/DX2 analytically ! ! D39 D(2,3,13,12) 57.523 calculate D2E/DX2 analytically ! ! D40 D(2,3,13,21) -63.4129 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,12) -54.032 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,21) -174.9679 calculate D2E/DX2 analytically ! ! D43 D(3,4,7,1) 0.5253 calculate D2E/DX2 analytically ! ! D44 D(9,4,7,1) -179.0149 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,12) 65.8809 calculate D2E/DX2 analytically ! ! D46 D(2,10,11,15) -104.402 calculate D2E/DX2 analytically ! ! D47 D(5,10,11,12) 68.7318 calculate D2E/DX2 analytically ! ! D48 D(5,10,11,15) -101.5511 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,12) 169.2266 calculate D2E/DX2 analytically ! ! D50 D(14,10,11,15) -1.0563 calculate D2E/DX2 analytically ! ! D51 D(18,10,11,12) -33.6804 calculate D2E/DX2 analytically ! ! D52 D(18,10,11,15) 156.0367 calculate D2E/DX2 analytically ! ! D53 D(2,10,18,19) 170.8378 calculate D2E/DX2 analytically ! ! D54 D(2,10,18,20) 55.3181 calculate D2E/DX2 analytically ! ! D55 D(2,10,18,21) -68.4379 calculate D2E/DX2 analytically ! ! D56 D(5,10,18,19) 146.423 calculate D2E/DX2 analytically ! ! D57 D(5,10,18,20) 30.9033 calculate D2E/DX2 analytically ! ! D58 D(5,10,18,21) -92.8527 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) -88.5107 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) 155.9696 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) 32.2136 calculate D2E/DX2 analytically ! ! D62 D(14,10,18,19) 69.4049 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,20) -46.1148 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,21) -169.8708 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.0003 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,16) -170.3235 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) 170.3239 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,3) -65.8807 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,6) -68.7289 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) -169.2261 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,21) 33.681 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,3) 104.4025 calculate D2E/DX2 analytically ! ! D74 D(16,12,13,6) 101.5543 calculate D2E/DX2 analytically ! ! D75 D(16,12,13,17) 1.0571 calculate D2E/DX2 analytically ! ! D76 D(16,12,13,21) -156.0358 calculate D2E/DX2 analytically ! ! D77 D(3,13,21,18) 68.4354 calculate D2E/DX2 analytically ! ! D78 D(3,13,21,22) -170.8401 calculate D2E/DX2 analytically ! ! D79 D(3,13,21,23) -55.3203 calculate D2E/DX2 analytically ! ! D80 D(6,13,21,18) 92.849 calculate D2E/DX2 analytically ! ! D81 D(6,13,21,22) -146.4265 calculate D2E/DX2 analytically ! ! D82 D(6,13,21,23) -30.9066 calculate D2E/DX2 analytically ! ! D83 D(12,13,21,18) -32.2172 calculate D2E/DX2 analytically ! ! D84 D(12,13,21,22) 88.5073 calculate D2E/DX2 analytically ! ! D85 D(12,13,21,23) -155.9728 calculate D2E/DX2 analytically ! ! D86 D(17,13,21,18) 169.8674 calculate D2E/DX2 analytically ! ! D87 D(17,13,21,22) -69.408 calculate D2E/DX2 analytically ! ! D88 D(17,13,21,23) 46.1118 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,13) 0.0024 calculate D2E/DX2 analytically ! ! D90 D(10,18,21,22) -119.8044 calculate D2E/DX2 analytically ! ! D91 D(10,18,21,23) 123.8332 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,13) 119.8089 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,22) 0.0021 calculate D2E/DX2 analytically ! ! D94 D(19,18,21,23) -116.3603 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,13) -123.8289 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,22) 116.3643 calculate D2E/DX2 analytically ! ! D97 D(20,18,21,23) 0.0019 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444842 -1.138999 -0.258745 2 6 0 0.246675 -0.704145 -1.028880 3 6 0 0.246170 0.704342 -1.029043 4 6 0 1.444046 1.140232 -0.259042 5 1 0 -0.180945 -1.349079 -1.800697 6 1 0 -0.181946 1.348787 -1.800990 7 8 0 2.137317 0.000917 0.195391 8 8 0 1.930906 -2.218746 0.037353 9 8 0 1.929367 2.220395 0.036757 10 6 0 -1.319571 -1.357583 0.311198 11 6 0 -0.850242 -0.698693 1.445302 12 6 0 -0.850713 0.698558 1.445184 13 6 0 -1.320495 1.356939 0.310970 14 1 0 -1.170256 -2.444558 0.204421 15 1 0 -0.344289 -1.254218 2.249536 16 1 0 -0.345136 1.254562 2.249322 17 1 0 -1.171906 2.443993 0.204005 18 6 0 -2.426731 -0.762250 -0.489714 19 1 0 -3.396514 -1.130639 -0.051594 20 1 0 -2.388775 -1.145185 -1.544118 21 6 0 -2.427268 0.760715 -0.489816 22 1 0 -3.397295 1.128480 -0.051710 23 1 0 -2.389618 1.143533 -1.544274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489232 0.000000 3 C 2.329824 1.408487 0.000000 4 C 2.279231 2.329822 1.489231 0.000000 5 H 2.250541 1.092932 2.234819 3.348726 0.000000 6 H 3.348737 2.234815 1.092930 2.250544 2.697867 7 O 1.408961 2.360186 2.360187 1.408961 3.343830 8 O 1.220568 2.503499 3.538359 3.406995 2.931666 9 O 3.406995 3.538356 2.503497 1.220568 4.535504 10 C 2.831006 2.162387 2.915360 3.768532 2.399301 11 C 2.892241 2.706443 3.048443 3.398557 3.377495 12 C 3.398465 3.048414 2.706471 2.892297 3.895787 13 C 3.768470 2.915353 2.162395 2.831000 3.616662 14 H 2.959349 2.560813 3.666506 4.460952 2.489841 15 H 3.083138 3.376364 3.864412 3.901858 4.054635 16 H 3.901738 3.864374 3.376398 3.083202 4.817527 17 H 4.460868 3.666490 2.560807 2.959292 4.403207 18 C 3.896712 2.727851 3.096153 4.319208 2.665821 19 H 4.845793 3.796026 4.194247 5.350786 3.667010 20 H 4.043370 2.721320 3.260213 4.643820 2.232021 21 C 4.319207 3.096187 2.727859 3.896712 3.348972 22 H 5.350758 4.194268 3.796038 4.845792 4.420652 23 H 4.643880 3.260304 2.721347 4.043366 3.340226 6 7 8 9 10 6 H 0.000000 7 O 3.343841 0.000000 8 O 4.535520 2.234835 0.000000 9 O 2.931665 2.234835 4.439141 0.000000 10 C 3.616624 3.716047 3.373750 4.840748 0.000000 11 C 3.895793 3.313191 3.468092 4.269812 1.393054 12 C 3.377528 3.313157 4.269667 3.468213 2.394466 13 C 2.399320 3.715994 4.840660 3.373774 2.714522 14 H 4.403169 4.113450 3.113857 5.603352 1.102366 15 H 4.817547 3.457346 3.316712 4.705193 2.172329 16 H 4.054694 3.457286 4.705002 3.316872 3.395461 17 H 2.489880 4.113350 5.603244 3.113818 3.805953 18 C 3.348877 4.677854 4.624735 5.305556 1.490532 19 H 4.420565 5.653734 5.438133 6.293032 2.120569 20 H 3.340056 4.982464 4.723688 5.698477 2.151861 21 C 2.665798 4.677846 5.305542 4.624739 2.521072 22 H 3.667013 5.653705 6.292978 5.438146 3.260238 23 H 2.232006 4.982484 5.698543 4.723656 3.292926 11 12 13 14 15 11 C 0.000000 12 C 1.397250 0.000000 13 C 2.394466 1.393055 0.000000 14 H 2.165696 3.394227 3.805956 0.000000 15 H 1.100631 2.171815 3.395461 2.506317 0.000000 16 H 2.171816 1.100631 2.172330 4.306500 2.508781 17 H 3.394224 2.165695 1.102364 4.888551 4.306497 18 C 2.496727 2.891646 2.521074 2.211496 3.475930 19 H 2.985093 3.473818 3.260269 2.597721 3.824467 20 H 3.391618 3.834181 3.292901 2.496106 4.310872 21 C 2.891637 2.496721 1.490533 3.512239 3.987833 22 H 3.473771 2.985063 2.120573 4.218046 4.504867 23 H 3.834193 3.391620 2.151859 4.173629 4.932096 16 17 18 19 20 16 H 0.000000 17 H 2.506316 0.000000 18 C 3.987843 3.512239 0.000000 19 H 4.504921 4.218081 1.126117 0.000000 20 H 4.932082 4.173596 1.122429 1.800938 0.000000 21 C 3.475923 2.211503 1.522965 2.169954 2.178415 22 H 3.824438 2.597753 2.169954 2.259120 2.900680 23 H 4.310871 2.496096 2.178412 2.900654 2.288718 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122429 1.800940 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 -1.466971 1.139627 -0.243261 2 6 0 -0.277330 0.704223 -1.026199 3 6 0 -0.277351 -0.704263 -1.026174 4 6 0 -1.467024 -1.139604 -0.243255 5 1 0 0.142189 1.348896 -1.802666 6 1 0 0.142185 -1.348970 -1.802601 7 8 0 -2.154936 0.000029 0.218465 8 8 0 -1.949415 2.219594 0.057909 9 8 0 -1.949532 -2.219547 0.057903 10 6 0 1.303503 1.357256 0.296840 11 6 0 0.846173 0.698691 1.436024 12 6 0 0.846124 -0.698560 1.436092 13 6 0 1.303416 -1.357266 0.296973 14 1 0 1.153450 2.444272 0.191529 15 1 0 0.349120 1.254512 2.245586 16 1 0 0.349032 -1.254269 2.245706 17 1 0 1.153279 -2.444279 0.191764 18 6 0 2.401749 0.761403 -0.515871 19 1 0 3.376333 1.129489 -0.088273 20 1 0 2.352579 1.144213 -1.569857 21 6 0 2.401720 -0.761562 -0.515770 22 1 0 3.376273 -1.129631 -0.088089 23 1 0 2.352571 -1.144505 -1.569709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577965 0.8580886 0.6509489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6212322431 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Endo\MJWTS_endo_guess_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048013228E-01 A.U. after 2 cycles Convg = 0.1496D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678885 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826732 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.258664 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265265 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150351 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861274 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909897 Mulliken atomic charges: 1 1 C 0.321115 2 C -0.206890 3 C -0.206893 4 C 0.321116 5 H 0.173268 6 H 0.173267 7 O -0.258664 8 O -0.265265 9 O -0.265265 10 C -0.083422 11 C -0.150351 12 C -0.150355 13 C -0.083423 14 H 0.138725 15 H 0.152714 16 H 0.152714 17 H 0.138726 18 C -0.140040 19 H 0.099377 20 H 0.090103 21 C -0.140039 22 H 0.099378 23 H 0.090103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321115 2 C -0.033622 3 C -0.033626 4 C 0.321116 7 O -0.258664 8 O -0.265265 9 O -0.265265 10 C 0.055303 11 C 0.002364 12 C 0.002359 13 C 0.055303 18 C 0.049440 21 C 0.049441 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114987 2 C -0.150674 3 C -0.150696 4 C 1.115005 5 H 0.116792 6 H 0.116795 7 O -0.809750 8 O -0.711015 9 O -0.711025 10 C -0.066531 11 C -0.188987 12 C -0.188990 13 C -0.066525 14 H 0.098173 15 H 0.147451 16 H 0.147451 17 H 0.098173 18 C -0.041900 19 H 0.050498 20 H 0.036084 21 C -0.041898 22 H 0.050498 23 H 0.036084 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114987 2 C -0.033882 3 C -0.033902 4 C 1.115005 5 H 0.000000 6 H 0.000000 7 O -0.809750 8 O -0.711015 9 O -0.711025 10 C 0.031642 11 C -0.041536 12 C -0.041539 13 C 0.031648 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.044682 19 H 0.000000 20 H 0.000000 21 C 0.044684 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8570 Y= -0.0001 Z= -1.9279 Tot= 6.1662 N-N= 4.686212322431D+02 E-N=-8.394459316393D+02 KE=-4.711703378772D+01 Exact polarizability: 98.589 0.002 121.594 0.850 0.000 82.629 Approx polarizability: 66.325 0.002 116.029 0.816 0.000 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3994 -1.3636 -0.9288 -0.2863 -0.0104 0.5914 Low frequencies --- 1.6437 62.4395 111.7377 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.3994 62.4395 111.7377 Red. masses -- 6.7021 4.3328 6.8011 Frc consts -- 2.5678 0.0100 0.0500 IR Inten -- 71.5799 1.5332 3.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 2 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 3 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 4 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 5 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 6 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.17 7 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 8 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 0.20 0.01 0.15 9 8 -0.01 0.00 0.00 0.03 -0.05 -0.19 0.20 -0.01 0.15 10 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 11 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 12 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 13 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 14 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 15 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.38 0.00 -0.17 16 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 17 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 18 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 19 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 20 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 21 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 22 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 23 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.06 0.00 0.06 4 5 6 A A A Frequencies -- 113.6083 166.3778 188.0376 Red. masses -- 7.1834 15.5207 2.2250 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2326 0.9930 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 2 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 3 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 4 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 5 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 6 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 7 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 8 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 9 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 10 6 0.11 -0.07 0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 11 6 0.07 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 12 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 13 6 -0.11 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 14 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 15 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 16 1 -0.15 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 17 1 -0.24 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 18 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 19 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 20 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 21 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 22 1 -0.07 -0.16 0.12 -0.01 0.00 0.04 0.11 0.24 0.37 23 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 7 8 9 A A A Frequencies -- 221.7679 241.4436 340.3369 Red. masses -- 4.0734 3.2221 3.0426 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6946 0.6164 0.4188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 2 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 3 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 4 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 5 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 6 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 7 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 8 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 9 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 10 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 11 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 12 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 13 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 14 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 15 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 16 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 17 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 18 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 19 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 20 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 21 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 22 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 23 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 10 11 12 A A A Frequencies -- 392.2911 447.5214 492.3828 Red. masses -- 10.8475 7.7055 2.1132 Frc consts -- 0.9836 0.9092 0.3019 IR Inten -- 18.4983 0.2208 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 2 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 3 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 4 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 5 1 -0.20 0.01 0.11 0.09 0.18 0.37 -0.03 -0.05 -0.07 6 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 0.03 -0.05 0.07 7 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 8 8 0.32 0.28 -0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 9 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 10 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 11 6 0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 0.08 12 6 0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 13 6 -0.03 0.01 -0.06 0.06 0.00 0.07 0.09 -0.03 0.06 14 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 15 1 0.07 0.00 -0.01 0.10 0.06 0.02 0.53 0.06 0.26 16 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 17 1 -0.10 0.02 -0.12 0.02 0.02 0.02 0.13 -0.03 0.06 18 6 0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 19 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 20 1 0.17 0.01 0.05 0.03 0.01 -0.04 0.14 0.04 0.02 21 6 0.05 0.00 0.05 0.00 0.04 0.03 0.01 0.01 -0.01 22 1 -0.01 0.00 0.18 0.02 0.08 0.01 0.09 0.01 -0.19 23 1 0.17 -0.01 0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 13 14 15 A A A Frequencies -- 549.6547 583.1977 600.5843 Red. masses -- 6.4142 5.5390 5.4330 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8650 0.8277 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 2 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 3 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 4 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 5 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 6 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 7 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 8 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 9 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 10 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 11 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 12 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 13 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 14 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 15 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 16 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 17 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 18 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 19 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 20 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 21 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 22 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 23 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 16 17 18 A A A Frequencies -- 677.8536 698.3386 732.3108 Red. masses -- 7.2710 12.1323 5.9002 Frc consts -- 1.9684 3.4860 1.8643 IR Inten -- 6.6290 1.3967 5.9367 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 2 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 3 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 4 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 5 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 6 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 7 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 8 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 9 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 10 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 11 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 12 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 13 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 14 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 15 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 16 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 17 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 18 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 19 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 20 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 21 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 19 20 21 A A A Frequencies -- 773.3512 800.3224 801.8251 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2959 0.9616 62.5238 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 0.27 -0.24 0.01 -0.02 0.02 0.01 -0.01 0.03 3 6 -0.01 0.27 0.24 0.01 0.02 0.02 0.01 0.01 0.03 4 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.19 0.26 -0.34 0.23 0.03 0.19 0.07 -0.01 0.06 6 1 0.19 0.26 0.34 0.23 -0.03 0.19 0.07 0.01 0.06 7 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 11 6 0.00 -0.03 -0.02 0.01 0.01 0.02 0.06 0.01 0.01 12 6 0.00 -0.03 0.02 0.01 -0.01 0.02 0.06 -0.01 0.01 13 6 0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 14 1 0.13 0.05 0.12 -0.06 -0.05 -0.03 -0.39 -0.08 -0.27 15 1 0.04 -0.03 0.01 -0.12 0.02 -0.07 -0.40 -0.06 -0.22 16 1 -0.04 -0.03 -0.01 -0.12 -0.02 -0.07 -0.40 0.06 -0.22 17 1 -0.13 0.05 -0.12 -0.06 0.05 -0.03 -0.39 0.08 -0.27 18 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 0.02 19 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 0.03 0.07 -0.12 20 1 0.03 0.00 0.01 0.35 0.26 0.02 -0.12 -0.08 -0.01 21 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 0.02 22 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 0.03 -0.07 -0.12 23 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 -0.12 0.08 -0.01 22 23 24 A A A Frequencies -- 879.6762 895.8259 974.0052 Red. masses -- 1.5251 1.1396 1.5954 Frc consts -- 0.6954 0.5388 0.8918 IR Inten -- 1.6590 15.7528 0.1910 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 2 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 3 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 4 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 5 1 -0.02 0.06 -0.01 0.35 0.09 0.31 0.30 0.15 0.31 6 1 0.01 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 11 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 12 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 13 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 14 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 15 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 16 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 17 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 18 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 19 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 20 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 21 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 22 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 23 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 25 26 27 A A A Frequencies -- 980.7560 982.9037 995.1569 Red. masses -- 1.3121 1.4264 1.9000 Frc consts -- 0.7436 0.8119 1.1086 IR Inten -- 1.7846 6.1692 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 2 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 3 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 4 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 5 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 6 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 11 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 12 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 13 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 14 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 15 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 16 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 17 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 18 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 19 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 20 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 21 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 22 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 23 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 28 29 30 A A A Frequencies -- 1058.7374 1060.3967 1071.3704 Red. masses -- 2.1778 1.6519 1.9844 Frc consts -- 1.4383 1.0944 1.3420 IR Inten -- 1.7683 2.3187 7.1414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 2 6 0.03 0.01 -0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 3 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 4 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 5 1 0.05 0.20 0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 6 1 0.05 -0.20 0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 7 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.16 0.00 8 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 9 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 10 6 -0.07 0.07 0.02 0.04 0.04 0.04 0.04 -0.01 0.02 11 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 12 6 -0.01 0.02 0.02 0.05 0.00 -0.04 0.02 0.00 0.00 13 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 14 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 15 1 -0.09 -0.16 0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 16 1 -0.09 0.16 0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 17 1 -0.25 -0.09 0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 18 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 19 1 0.08 0.17 -0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 20 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 21 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 0.03 0.00 0.04 22 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 23 1 0.08 -0.18 -0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 31 32 33 A A A Frequencies -- 1094.0673 1099.5446 1099.7036 Red. masses -- 1.6008 2.3282 1.7799 Frc consts -- 1.1289 1.6584 1.2682 IR Inten -- 5.1853 7.7830 13.9635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 2 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.04 0.02 0.01 3 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 4 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 5 1 -0.27 0.55 0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 6 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.02 -0.12 0.14 7 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 8 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 9 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 10 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 13 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 14 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 15 1 0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 16 1 0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 0.34 0.19 17 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 18 6 -0.03 -0.03 0.02 0.01 0.02 0.00 -0.10 0.01 0.02 19 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 20 1 -0.06 0.05 0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 21 6 -0.03 0.03 0.02 0.01 -0.02 -0.01 0.10 0.01 -0.02 22 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 23 1 -0.06 -0.05 0.05 -0.01 -0.03 0.00 0.08 0.25 -0.10 34 35 36 A A A Frequencies -- 1165.4607 1170.7364 1182.0105 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6765 1.5641 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 6 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 11 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 12 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 13 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 14 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 15 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 16 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 17 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 18 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 19 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 20 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 21 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 22 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 23 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 37 38 39 A A A Frequencies -- 1201.5363 1204.0975 1208.9255 Red. masses -- 1.4138 1.1491 3.0705 Frc consts -- 1.2026 0.9816 2.6440 IR Inten -- 1.1210 33.0029 234.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 2 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 3 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 4 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 5 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 6 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 7 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 10 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 11 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 12 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 13 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 14 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 15 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 16 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 17 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 18 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 19 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 20 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 21 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 22 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 23 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 40 41 42 A A A Frequencies -- 1240.4237 1306.5479 1335.6737 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6946 10.9619 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.01 0.00 0.00 2 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 -0.01 0.01 0.01 3 6 0.02 0.01 0.00 -0.19 -0.08 0.16 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.08 -0.04 -0.05 -0.01 0.00 0.00 5 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 0.03 -0.04 -0.01 6 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 -0.03 -0.04 0.01 7 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 10 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 -0.02 -0.06 11 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.06 -0.04 12 6 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.06 0.04 13 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 0.06 14 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 -0.21 -0.02 0.30 15 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 -0.07 -0.39 0.22 16 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 0.07 -0.39 -0.22 17 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 0.21 -0.02 -0.30 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 19 1 -0.19 0.35 0.16 -0.04 0.03 0.05 -0.11 0.21 0.07 20 1 -0.25 0.39 0.14 -0.02 0.01 0.01 -0.15 0.22 0.10 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 22 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 0.11 0.21 -0.07 23 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 0.15 0.22 -0.10 43 44 45 A A A Frequencies -- 1391.4315 1391.4867 1403.8536 Red. masses -- 1.1131 8.0486 1.4330 Frc consts -- 1.2697 9.1819 1.6640 IR Inten -- 2.6336 207.6157 10.5601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 5 1 -0.03 0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 6 1 0.03 0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 7 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 11 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 12 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 13 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 14 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 15 1 0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 0.04 0.00 16 1 -0.01 0.04 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 17 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 18 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 19 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 -0.11 -0.17 0.42 20 1 0.44 0.24 0.08 -0.15 -0.06 -0.02 -0.48 -0.12 -0.03 21 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 0.08 0.08 -0.05 22 1 -0.07 0.25 0.41 -0.02 0.08 0.14 -0.11 0.17 0.42 23 1 -0.44 0.24 -0.08 -0.16 0.06 -0.02 -0.48 0.12 -0.03 46 47 48 A A A Frequencies -- 1408.2386 1441.4021 1480.0411 Red. masses -- 2.1026 2.3167 5.6588 Frc consts -- 2.4567 2.8359 7.3034 IR Inten -- 1.5190 3.1193 98.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 5 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 6 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 7 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 11 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 12 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 13 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 14 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 15 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 16 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 17 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 18 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 19 1 0.05 -0.34 0.25 -0.17 0.30 0.19 -0.13 0.16 0.09 20 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 21 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 22 1 0.05 0.34 0.25 0.17 0.30 -0.19 -0.13 -0.16 0.09 23 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 49 50 51 A A A Frequencies -- 1544.9381 1672.4804 1695.3685 Red. masses -- 4.5388 9.5412 8.4341 Frc consts -- 6.3828 15.7244 14.2830 IR Inten -- 2.8008 13.5472 18.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 0.01 0.33 0.03 0.02 0.01 0.00 3 6 0.01 0.06 0.00 0.01 -0.33 0.03 -0.02 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 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 6 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 7 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 -0.21 -0.13 0.34 11 6 -0.05 0.24 0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 12 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 13 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 0.21 -0.13 -0.34 14 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 0.11 -0.15 -0.08 15 1 -0.13 -0.15 0.32 0.02 0.02 0.06 0.04 -0.30 0.00 16 1 -0.13 0.15 0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 17 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 18 6 -0.06 0.03 0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 19 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 20 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 0.14 -0.05 -0.04 21 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 22 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 23 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 52 53 54 A A A Frequencies -- 2099.3525 2175.7820 2985.5551 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7043 IR Inten -- 616.7906 199.7893 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 4 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 5 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 7 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 55 56 57 A A A Frequencies -- 3008.0730 3078.3880 3079.2771 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2903 6.3383 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.04 0.00 0.05 -0.02 -0.02 0.03 0.02 0.03 -0.03 19 1 -0.51 -0.20 -0.21 0.34 0.12 0.17 -0.36 -0.13 -0.18 20 1 0.00 0.14 -0.36 -0.04 0.19 -0.55 0.04 -0.18 0.53 21 6 0.04 0.00 0.05 -0.02 0.02 0.03 -0.02 0.03 0.03 22 1 -0.51 0.20 -0.21 0.34 -0.12 0.17 0.36 -0.13 0.18 23 1 0.00 -0.14 -0.36 -0.04 -0.19 -0.55 -0.04 -0.18 -0.53 58 59 60 A A A Frequencies -- 3164.4668 3165.4342 3179.5159 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6824 10.5024 46.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 11 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 12 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 13 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 14 1 -0.10 0.68 -0.07 -0.09 0.66 -0.07 -0.02 0.16 -0.02 15 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 16 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 0.31 0.35 -0.51 17 1 0.09 0.67 0.07 -0.10 -0.67 -0.07 0.02 0.16 0.02 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8856 3220.1630 3226.9738 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8718 52.8115 86.2498 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 0.02 0.04 -0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 -0.02 -0.28 -0.42 0.50 -0.27 -0.42 0.50 6 1 0.01 -0.02 -0.02 0.27 -0.42 -0.50 -0.27 0.42 0.50 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 16 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 17 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.843572103.210702772.47734 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.0 (Joules/Mol) 116.08844 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.77 163.46 239.38 270.54 (Kelvin) 319.07 347.38 489.67 564.42 643.88 708.43 790.83 839.09 864.11 975.28 1004.75 1053.63 1112.68 1151.48 1153.65 1265.66 1288.89 1401.37 1411.09 1414.18 1431.81 1523.29 1525.67 1541.46 1574.12 1582.00 1582.23 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.73 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.82 2406.32 2439.25 3020.50 3130.46 4295.54 4327.94 4429.11 4430.39 4552.96 4554.35 4574.61 4589.53 4633.09 4642.89 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340136D-68 -68.468347 -157.654196 Total V=0 0.421667D+17 16.624969 38.280407 Vib (Bot) 0.351733D-82 -82.453787 -189.856861 Vib (Bot) 1 0.330629D+01 0.519341 1.195827 Vib (Bot) 2 0.183229D+01 0.262994 0.605565 Vib (Bot) 3 0.180139D+01 0.255607 0.588556 Vib (Bot) 4 0.121267D+01 0.083744 0.192827 Vib (Bot) 5 0.106512D+01 0.027398 0.063087 Vib (Bot) 6 0.891277D+00 -0.049987 -0.115100 Vib (Bot) 7 0.811583D+00 -0.090667 -0.208768 Vib (Bot) 8 0.545476D+00 -0.263225 -0.606097 Vib (Bot) 9 0.456896D+00 -0.340183 -0.783300 Vib (Bot) 10 0.383963D+00 -0.415710 -0.957209 Vib (Bot) 11 0.336041D+00 -0.473608 -1.090522 Vib (Bot) 12 0.285606D+00 -0.544233 -1.253143 Vib (Bot) 13 0.260450D+00 -0.584276 -1.345344 Vib (Bot) 14 0.248475D+00 -0.604718 -1.392414 Vib (V=0) 0.436043D+03 2.639530 6.077741 Vib (V=0) 1 0.384388D+01 0.584770 1.346483 Vib (V=0) 2 0.239928D+01 0.380082 0.875170 Vib (V=0) 3 0.236949D+01 0.374655 0.862674 Vib (V=0) 4 0.181171D+01 0.258088 0.594270 Vib (V=0) 5 0.167664D+01 0.224440 0.516791 Vib (V=0) 6 0.152195D+01 0.182399 0.419990 Vib (V=0) 7 0.145324D+01 0.162337 0.373796 Vib (V=0) 8 0.123996D+01 0.093408 0.215081 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113042D+01 0.053239 0.122588 Vib (V=0) 11 0.110243D+01 0.042352 0.097518 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015124 13.850335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001093 0.000000497 -0.000000835 2 6 -0.000001699 -0.000005622 0.000000993 3 6 -0.000001290 0.000002715 0.000002643 4 6 -0.000002119 -0.000000198 0.000000310 5 1 -0.000000621 0.000000864 0.000002290 6 1 -0.000000513 0.000000419 0.000001395 7 8 -0.000001167 0.000000241 0.000001114 8 8 0.000000835 -0.000000516 -0.000000902 9 8 0.000000720 0.000000559 -0.000000555 10 6 -0.000001935 0.000001904 -0.000000389 11 6 0.000004505 0.000010121 -0.000001396 12 6 0.000004003 -0.000008893 -0.000002596 13 6 -0.000002200 -0.000003894 0.000001107 14 1 0.000000938 0.000000758 0.000000868 15 1 -0.000000503 0.000000067 0.000000162 16 1 -0.000000293 -0.000000282 0.000000115 17 1 0.000000262 0.000000202 0.000000441 18 6 -0.000000280 -0.000000681 -0.000001330 19 1 -0.000000478 -0.000000122 -0.000000409 20 1 0.000001145 -0.000000010 0.000000098 21 6 0.000001470 0.000001475 -0.000002951 22 1 -0.000000257 0.000000336 -0.000000244 23 1 0.000000568 0.000000064 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010121 RMS 0.000002247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008737 RMS 0.000000998 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. ITU= 0 Eigenvalues --- -0.04552 0.00097 0.00283 0.00676 0.00687 Eigenvalues --- 0.00806 0.00981 0.00989 0.01198 0.01267 Eigenvalues --- 0.01363 0.01377 0.01854 0.01962 0.02068 Eigenvalues --- 0.02560 0.02745 0.02959 0.03163 0.03317 Eigenvalues --- 0.03379 0.03401 0.04514 0.05648 0.05776 Eigenvalues --- 0.06473 0.07024 0.07161 0.07479 0.07687 Eigenvalues --- 0.08125 0.10038 0.10961 0.11064 0.11387 Eigenvalues --- 0.13622 0.13886 0.16681 0.16690 0.24496 Eigenvalues --- 0.28133 0.28683 0.29666 0.30644 0.31397 Eigenvalues --- 0.31565 0.31734 0.33156 0.34391 0.35190 Eigenvalues --- 0.35889 0.36029 0.38688 0.38886 0.40176 Eigenvalues --- 0.40301 0.43943 0.49433 0.53362 0.59124 Eigenvalues --- 0.66901 1.17462 1.18354 Eigenvectors required to have negative eigenvalues: R6 R10 R7 R11 R15 1 0.43095 0.43094 0.24856 0.24855 0.16700 R14 D15 D12 D17 D20 1 0.16700 -0.15087 0.15086 -0.13570 0.13569 Angle between quadratic step and forces= 69.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003963 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 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R2 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R5 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R6 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R7 4.83924 0.00000 0.00000 0.00002 0.00002 4.83925 R8 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R9 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R10 4.08634 0.00000 0.00000 -0.00001 -0.00001 4.08632 R11 4.83922 0.00000 0.00000 0.00003 0.00003 4.83925 R12 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R13 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R14 4.53402 0.00000 0.00000 -0.00002 -0.00002 4.53400 R15 4.53406 0.00000 0.00000 -0.00006 -0.00006 4.53400 R16 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R17 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R18 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R19 2.64042 -0.00001 0.00000 -0.00002 -0.00002 2.64040 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63249 R22 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R23 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R24 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R25 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R26 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R27 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R28 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R29 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A1 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A3 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A4 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A5 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A6 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A7 1.56846 0.00000 0.00000 -0.00002 -0.00002 1.56844 A8 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A9 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A10 2.31786 0.00000 0.00000 -0.00001 -0.00001 2.31785 A11 1.28968 0.00000 0.00000 0.00001 0.00001 1.28968 A12 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A13 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A14 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A15 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A16 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A17 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A18 1.56842 0.00000 0.00000 0.00002 0.00002 1.56844 A19 1.28972 0.00000 0.00000 -0.00003 -0.00003 1.28968 A20 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A23 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A24 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A25 1.65522 0.00000 0.00000 -0.00002 -0.00002 1.65520 A26 2.15920 0.00000 0.00000 -0.00003 -0.00003 2.15917 A27 1.42423 0.00000 0.00000 0.00003 0.00003 1.42425 A28 1.44861 0.00000 0.00000 -0.00004 -0.00004 1.44858 A29 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A30 2.09300 0.00000 0.00000 0.00003 0.00003 2.09302 A31 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A32 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A33 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A34 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A35 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A36 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A37 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A38 1.68866 0.00000 0.00000 -0.00005 -0.00005 1.68861 A39 1.65522 0.00000 0.00000 -0.00002 -0.00002 1.65520 A40 2.15922 0.00000 0.00000 -0.00004 -0.00004 2.15917 A41 1.42425 0.00000 0.00000 0.00001 0.00001 1.42425 A42 1.44859 0.00000 0.00000 -0.00001 -0.00001 1.44858 A43 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A44 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A45 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A46 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A47 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A48 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A49 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A50 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A51 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A52 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A53 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A54 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A55 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A56 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A57 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 D1 0.00561 0.00000 0.00000 0.00005 0.00005 0.00566 D2 2.68727 0.00000 0.00000 0.00008 0.00008 2.68735 D3 -1.94927 0.00000 0.00000 0.00006 0.00006 -1.94921 D4 -2.35443 0.00000 0.00000 0.00007 0.00007 -2.35436 D5 -3.12585 0.00000 0.00000 0.00007 0.00007 -3.12578 D6 -0.44418 0.00000 0.00000 0.00010 0.00010 -0.44409 D7 1.20245 0.00000 0.00000 0.00008 0.00008 1.20254 D8 0.79730 0.00000 0.00000 0.00009 0.00009 0.79739 D9 -0.00915 0.00000 0.00000 -0.00006 -0.00006 -0.00921 D10 3.12442 0.00000 0.00000 -0.00007 -0.00007 3.12435 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 2.64827 0.00000 0.00000 -0.00002 -0.00002 2.64825 D13 -1.86261 0.00000 0.00000 -0.00004 -0.00004 -1.86265 D14 -1.85428 0.00000 0.00000 -0.00006 -0.00006 -1.85434 D15 -2.64820 0.00000 0.00000 -0.00005 -0.00005 -2.64825 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 1.77235 0.00000 0.00000 -0.00007 -0.00007 1.77228 D18 1.78068 0.00000 0.00000 -0.00009 -0.00009 1.78060 D19 1.86269 0.00000 0.00000 -0.00003 -0.00003 1.86265 D20 -1.77226 0.00000 0.00000 -0.00002 -0.00002 -1.77228 D21 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D22 0.00838 0.00000 0.00000 -0.00007 -0.00007 0.00832 D23 1.85440 0.00000 0.00000 -0.00006 -0.00006 1.85434 D24 -1.78054 0.00000 0.00000 -0.00005 -0.00005 -1.78060 D25 -0.00824 0.00000 0.00000 -0.00007 -0.00007 -0.00832 D26 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D27 0.94296 0.00000 0.00000 0.00002 0.00002 0.94299 D28 3.05370 0.00000 0.00000 0.00004 0.00004 3.05374 D29 -1.00405 0.00000 0.00000 0.00003 0.00003 -1.00402 D30 1.10669 0.00000 0.00000 0.00005 0.00005 1.10674 D31 -0.00566 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D32 3.12580 0.00000 0.00000 -0.00002 -0.00002 3.12578 D33 -2.68733 0.00000 0.00000 -0.00002 -0.00002 -2.68735 D34 0.44412 0.00000 0.00000 -0.00004 -0.00004 0.44409 D35 1.94921 0.00000 0.00000 0.00001 0.00001 1.94921 D36 -1.20253 0.00000 0.00000 -0.00001 -0.00001 -1.20254 D37 2.35435 0.00000 0.00000 0.00001 0.00001 2.35436 D38 -0.79738 0.00000 0.00000 -0.00001 -0.00001 -0.79739 D39 1.00397 0.00000 0.00000 0.00006 0.00006 1.00402 D40 -1.10676 0.00000 0.00000 0.00003 0.00003 -1.10674 D41 -0.94304 0.00000 0.00000 0.00005 0.00005 -0.94299 D42 -3.05377 0.00000 0.00000 0.00002 0.00002 -3.05374 D43 0.00917 0.00000 0.00000 0.00004 0.00004 0.00921 D44 -3.12440 0.00000 0.00000 0.00005 0.00005 -3.12435 D45 1.14984 0.00000 0.00000 0.00002 0.00002 1.14986 D46 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D47 1.19960 0.00000 0.00000 0.00001 0.00001 1.19960 D48 -1.77240 0.00000 0.00000 -0.00002 -0.00002 -1.77242 D49 2.95356 0.00000 0.00000 0.00001 0.00001 2.95357 D50 -0.01844 0.00000 0.00000 -0.00001 -0.00001 -0.01845 D51 -0.58783 0.00000 0.00000 0.00006 0.00006 -0.58778 D52 2.72335 0.00000 0.00000 0.00003 0.00003 2.72339 D53 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D54 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D55 -1.19447 0.00000 0.00000 0.00001 0.00001 -1.19446 D56 2.55556 0.00000 0.00000 0.00001 0.00001 2.55557 D57 0.53936 0.00000 0.00000 0.00001 0.00001 0.53937 D58 -1.62059 0.00000 0.00000 0.00002 0.00002 -1.62057 D59 -1.54480 0.00000 0.00000 -0.00004 -0.00004 -1.54484 D60 2.72218 0.00000 0.00000 -0.00004 -0.00004 2.72214 D61 0.56223 0.00000 0.00000 -0.00003 -0.00003 0.56220 D62 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D63 -0.80485 0.00000 0.00000 0.00000 0.00000 -0.80486 D64 -2.96480 0.00000 0.00000 0.00001 0.00001 -2.96480 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 -2.97271 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D67 2.97271 0.00000 0.00000 0.00002 0.00002 2.97273 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.14984 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D70 -1.19955 0.00000 0.00000 -0.00006 -0.00006 -1.19960 D71 -2.95355 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D72 0.58785 0.00000 0.00000 -0.00007 -0.00007 0.58778 D73 1.82217 0.00000 0.00000 0.00000 0.00000 1.82216 D74 1.77246 0.00000 0.00000 -0.00004 -0.00004 1.77242 D75 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D76 -2.72334 0.00000 0.00000 -0.00005 -0.00005 -2.72339 D77 1.19442 0.00000 0.00000 0.00003 0.00003 1.19446 D78 -2.98172 0.00000 0.00000 0.00004 0.00004 -2.98168 D79 -0.96552 0.00000 0.00000 0.00004 0.00004 -0.96548 D80 1.62052 0.00000 0.00000 0.00005 0.00005 1.62057 D81 -2.55562 0.00000 0.00000 0.00005 0.00005 -2.55557 D82 -0.53942 0.00000 0.00000 0.00005 0.00005 -0.53937 D83 -0.56230 0.00000 0.00000 0.00009 0.00009 -0.56220 D84 1.54474 0.00000 0.00000 0.00010 0.00010 1.54484 D85 -2.72224 0.00000 0.00000 0.00010 0.00010 -2.72214 D86 2.96475 0.00000 0.00000 0.00005 0.00005 2.96480 D87 -1.21140 0.00000 0.00000 0.00006 0.00006 -1.21134 D88 0.80480 0.00000 0.00000 0.00005 0.00005 0.80486 D89 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D90 -2.09098 0.00000 0.00000 -0.00005 -0.00005 -2.09103 D91 2.16130 0.00000 0.00000 -0.00005 -0.00005 2.16125 D92 2.09106 0.00000 0.00000 -0.00003 -0.00003 2.09103 D93 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D94 -2.03087 0.00000 0.00000 -0.00004 -0.00004 -2.03091 D95 -2.16122 0.00000 0.00000 -0.00003 -0.00003 -2.16125 D96 2.03094 0.00000 0.00000 -0.00003 -0.00003 2.03091 D97 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.164674D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1624 -DE/DX = 0.0 ! ! R7 R(2,14) 2.5608 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R10 R(3,13) 2.1624 -DE/DX = 0.0 ! ! R11 R(3,17) 2.5608 -DE/DX = 0.0 ! ! R12 R(4,7) 1.409 -DE/DX = 0.0 ! ! R13 R(4,9) 1.2206 -DE/DX = 0.0 ! ! R14 R(5,10) 2.3993 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3993 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R17 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R18 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3973 -DE/DX = 0.0 ! ! R20 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R22 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R23 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R24 R(13,21) 1.4905 -DE/DX = 0.0 ! ! R25 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R26 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R27 R(18,21) 1.523 -DE/DX = 0.0 ! ! R28 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R29 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0179 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.7616 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2183 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9985 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.5092 -DE/DX = 0.0 ! ! A6 A(1,2,10) 100.0223 -DE/DX = 0.0 ! ! A7 A(1,2,14) 89.8661 -DE/DX = 0.0 ! ! A8 A(3,2,5) 126.1481 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.5775 -DE/DX = 0.0 ! ! A10 A(3,2,14) 132.8038 -DE/DX = 0.0 ! ! A11 A(5,2,14) 73.893 -DE/DX = 0.0 ! ! A12 A(2,3,4) 106.9985 -DE/DX = 0.0 ! ! A13 A(2,3,6) 126.1478 -DE/DX = 0.0 ! ! A14 A(2,3,13) 107.5767 -DE/DX = 0.0 ! ! A15 A(2,3,17) 132.803 -DE/DX = 0.0 ! ! A16 A(4,3,6) 120.5098 -DE/DX = 0.0 ! ! A17 A(4,3,13) 100.0217 -DE/DX = 0.0 ! ! A18 A(4,3,17) 89.8638 -DE/DX = 0.0 ! ! A19 A(6,3,17) 73.8953 -DE/DX = 0.0 ! ! A20 A(3,4,7) 109.018 -DE/DX = 0.0 ! ! A21 A(3,4,9) 134.7615 -DE/DX = 0.0 ! ! A22 A(7,4,9) 116.2183 -DE/DX = 0.0 ! ! A23 A(1,7,4) 107.9643 -DE/DX = 0.0 ! ! A24 A(2,10,11) 96.7519 -DE/DX = 0.0 ! ! A25 A(2,10,18) 94.8372 -DE/DX = 0.0 ! ! A26 A(5,10,11) 123.7129 -DE/DX = 0.0 ! ! A27 A(5,10,14) 81.6023 -DE/DX = 0.0 ! ! A28 A(5,10,18) 82.9995 -DE/DX = 0.0 ! ! A29 A(11,10,14) 119.9736 -DE/DX = 0.0 ! ! A30 A(11,10,18) 119.9199 -DE/DX = 0.0 ! ! A31 A(14,10,18) 116.257 -DE/DX = 0.0 ! ! A32 A(10,11,12) 118.2162 -DE/DX = 0.0 ! ! A33 A(10,11,15) 120.7317 -DE/DX = 0.0 ! ! A34 A(12,11,15) 120.3281 -DE/DX = 0.0 ! ! A35 A(11,12,13) 118.2162 -DE/DX = 0.0 ! ! A36 A(11,12,16) 120.3282 -DE/DX = 0.0 ! ! A37 A(13,12,16) 120.7317 -DE/DX = 0.0 ! ! A38 A(3,13,12) 96.7529 -DE/DX = 0.0 ! ! A39 A(3,13,21) 94.8372 -DE/DX = 0.0 ! ! A40 A(6,13,12) 123.7139 -DE/DX = 0.0 ! ! A41 A(6,13,17) 81.6035 -DE/DX = 0.0 ! ! A42 A(6,13,21) 82.9978 -DE/DX = 0.0 ! ! A43 A(12,13,17) 119.9735 -DE/DX = 0.0 ! ! A44 A(12,13,21) 119.9193 -DE/DX = 0.0 ! ! A45 A(17,13,21) 116.2576 -DE/DX = 0.0 ! ! A46 A(10,18,19) 107.4555 -DE/DX = 0.0 ! ! A47 A(10,18,20) 110.0832 -DE/DX = 0.0 ! ! A48 A(10,18,21) 113.5599 -DE/DX = 0.0 ! ! A49 A(19,18,20) 106.4387 -DE/DX = 0.0 ! ! A50 A(19,18,21) 109.078 -DE/DX = 0.0 ! ! A51 A(20,18,21) 109.9449 -DE/DX = 0.0 ! ! A52 A(13,21,18) 113.56 -DE/DX = 0.0 ! ! A53 A(13,21,22) 107.4557 -DE/DX = 0.0 ! ! A54 A(13,21,23) 110.0829 -DE/DX = 0.0 ! ! A55 A(18,21,22) 109.0781 -DE/DX = 0.0 ! ! A56 A(18,21,23) 109.9447 -DE/DX = 0.0 ! ! A57 A(22,21,23) 106.4389 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3213 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9695 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) -111.6852 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -134.8989 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -179.0979 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -25.4498 -DE/DX = 0.0 ! ! D7 D(8,1,2,10) 68.8955 -DE/DX = 0.0 ! ! D8 D(8,1,2,14) 45.6819 -DE/DX = 0.0 ! ! D9 D(2,1,7,4) -0.5243 -DE/DX = 0.0 ! ! D10 D(8,1,7,4) 179.0161 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0016 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 151.7346 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -106.7199 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) -106.2422 -DE/DX = 0.0 ! ! D15 D(5,2,3,4) -151.7305 -DE/DX = 0.0 ! ! D16 D(5,2,3,6) 0.0025 -DE/DX = 0.0 ! ! D17 D(5,2,3,13) 101.548 -DE/DX = 0.0 ! ! D18 D(5,2,3,17) 102.0257 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) 106.7242 -DE/DX = 0.0 ! ! D20 D(10,2,3,6) -101.5428 -DE/DX = 0.0 ! ! D21 D(10,2,3,13) 0.0027 -DE/DX = 0.0 ! ! D22 D(10,2,3,17) 0.4803 -DE/DX = 0.0 ! ! D23 D(14,2,3,4) 106.2493 -DE/DX = 0.0 ! ! D24 D(14,2,3,6) -102.0177 -DE/DX = 0.0 ! ! D25 D(14,2,3,13) -0.4722 -DE/DX = 0.0 ! ! D26 D(14,2,3,17) 0.0055 -DE/DX = 0.0 ! ! D27 D(1,2,10,11) 54.0278 -DE/DX = 0.0 ! ! D28 D(1,2,10,18) 174.9642 -DE/DX = 0.0 ! ! D29 D(3,2,10,11) -57.5277 -DE/DX = 0.0 ! ! D30 D(3,2,10,18) 63.4087 -DE/DX = 0.0 ! ! D31 D(2,3,4,7) -0.3241 -DE/DX = 0.0 ! ! D32 D(2,3,4,9) 179.095 -DE/DX = 0.0 ! ! D33 D(6,3,4,7) -153.9728 -DE/DX = 0.0 ! ! D34 D(6,3,4,9) 25.4463 -DE/DX = 0.0 ! ! D35 D(13,3,4,7) 111.6813 -DE/DX = 0.0 ! ! D36 D(13,3,4,9) -68.8996 -DE/DX = 0.0 ! ! D37 D(17,3,4,7) 134.8943 -DE/DX = 0.0 ! ! D38 D(17,3,4,9) -45.6866 -DE/DX = 0.0 ! ! D39 D(2,3,13,12) 57.523 -DE/DX = 0.0 ! ! D40 D(2,3,13,21) -63.4129 -DE/DX = 0.0 ! ! D41 D(4,3,13,12) -54.032 -DE/DX = 0.0 ! ! D42 D(4,3,13,21) -174.9679 -DE/DX = 0.0 ! ! D43 D(3,4,7,1) 0.5253 -DE/DX = 0.0 ! ! D44 D(9,4,7,1) -179.0149 -DE/DX = 0.0 ! ! D45 D(2,10,11,12) 65.8809 -DE/DX = 0.0 ! ! D46 D(2,10,11,15) -104.402 -DE/DX = 0.0 ! ! D47 D(5,10,11,12) 68.7318 -DE/DX = 0.0 ! ! D48 D(5,10,11,15) -101.5511 -DE/DX = 0.0 ! ! D49 D(14,10,11,12) 169.2266 -DE/DX = 0.0 ! ! D50 D(14,10,11,15) -1.0563 -DE/DX = 0.0 ! ! D51 D(18,10,11,12) -33.6804 -DE/DX = 0.0 ! ! D52 D(18,10,11,15) 156.0367 -DE/DX = 0.0 ! ! D53 D(2,10,18,19) 170.8378 -DE/DX = 0.0 ! ! D54 D(2,10,18,20) 55.3181 -DE/DX = 0.0 ! ! D55 D(2,10,18,21) -68.4379 -DE/DX = 0.0 ! ! D56 D(5,10,18,19) 146.423 -DE/DX = 0.0 ! ! D57 D(5,10,18,20) 30.9033 -DE/DX = 0.0 ! ! D58 D(5,10,18,21) -92.8527 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -88.5107 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 155.9696 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) 32.2136 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 69.4049 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -46.1148 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) -169.8708 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.0003 -DE/DX = 0.0 ! ! D66 D(10,11,12,16) -170.3235 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) 170.3239 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) 0.0001 -DE/DX = 0.0 ! ! D69 D(11,12,13,3) -65.8807 -DE/DX = 0.0 ! ! D70 D(11,12,13,6) -68.7289 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) -169.2261 -DE/DX = 0.0 ! ! D72 D(11,12,13,21) 33.681 -DE/DX = 0.0 ! ! D73 D(16,12,13,3) 104.4025 -DE/DX = 0.0 ! ! D74 D(16,12,13,6) 101.5543 -DE/DX = 0.0 ! ! D75 D(16,12,13,17) 1.0571 -DE/DX = 0.0 ! ! D76 D(16,12,13,21) -156.0358 -DE/DX = 0.0 ! ! D77 D(3,13,21,18) 68.4354 -DE/DX = 0.0 ! ! D78 D(3,13,21,22) -170.8401 -DE/DX = 0.0 ! ! D79 D(3,13,21,23) -55.3203 -DE/DX = 0.0 ! ! D80 D(6,13,21,18) 92.849 -DE/DX = 0.0 ! ! D81 D(6,13,21,22) -146.4265 -DE/DX = 0.0 ! ! D82 D(6,13,21,23) -30.9066 -DE/DX = 0.0 ! ! D83 D(12,13,21,18) -32.2172 -DE/DX = 0.0 ! ! D84 D(12,13,21,22) 88.5073 -DE/DX = 0.0 ! ! D85 D(12,13,21,23) -155.9728 -DE/DX = 0.0 ! ! D86 D(17,13,21,18) 169.8674 -DE/DX = 0.0 ! ! D87 D(17,13,21,22) -69.408 -DE/DX = 0.0 ! ! D88 D(17,13,21,23) 46.1118 -DE/DX = 0.0 ! ! D89 D(10,18,21,13) 0.0024 -DE/DX = 0.0 ! ! D90 D(10,18,21,22) -119.8044 -DE/DX = 0.0 ! ! D91 D(10,18,21,23) 123.8332 -DE/DX = 0.0 ! ! D92 D(19,18,21,13) 119.8089 -DE/DX = 0.0 ! ! D93 D(19,18,21,22) 0.0021 -DE/DX = 0.0 ! ! D94 D(19,18,21,23) -116.3603 -DE/DX = 0.0 ! ! D95 D(20,18,21,13) -123.8289 -DE/DX = 0.0 ! ! D96 D(20,18,21,22) 116.3643 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:53:25 2011.