Entering Link 1 = C:\G09W\l1.exe PID= 5840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %NoSave %chk=\\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\exo_ts_berny.chk ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,116=1/1,2,3; 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=1,116=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; ------------ exo_ts_berny ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.38157 -0.68794 -0.63563 C -1.16155 -1.3057 -0.00838 C -1.16102 1.27295 -0.00804 C -2.38139 0.6559 -0.63523 H -3.17212 -1.33223 -1.02914 H -3.17164 1.30063 -1.02858 C 0.56393 -0.54132 -1.13906 H 0.54744 -0.99881 -2.16232 C 0.61869 1.00522 -1.21558 H 0.6308 1.35966 -2.27897 H -1.18864 2.39067 -0.02221 H -1.18955 -2.42341 -0.02289 C -1.06602 0.74611 1.43075 H -0.12993 1.13659 1.90736 H -1.9339 1.13538 2.02047 C -1.0666 -0.77928 1.43056 H -0.13103 -1.17061 1.90745 H -1.93505 -1.16804 2.01982 C 1.8555 -0.92196 -0.45387 C 1.93638 1.35965 -0.5669 O 2.3491 -1.99122 -0.13612 O 2.5052 2.41773 -0.35453 O 2.62106 0.21073 -0.15937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3438 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.7666 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1182 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5352 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5045 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.747 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1673 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.1182 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5351 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.121 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.5494 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.8041 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.5108 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R19 R(9,11) 2.571 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.5109 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.1207 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.5254 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.1206 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.3985 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.3982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2283 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6385 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.129 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.2048 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 97.5148 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 112.6269 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 107.4659 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.3055 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 96.6758 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 130.8065 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 110.8843 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 93.8321 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 112.5294 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 112.6232 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 107.4674 calculate D2E/DX2 analytically ! ! A16 A(7,3,11) 132.104 calculate D2E/DX2 analytically ! ! A17 A(7,3,13) 96.9132 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 115.4026 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 110.883 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 114.2288 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 126.1292 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 119.6381 calculate D2E/DX2 analytically ! ! A23 A(2,7,3) 61.665 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 113.5726 calculate D2E/DX2 analytically ! ! A25 A(2,7,19) 110.4794 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 129.5037 calculate D2E/DX2 analytically ! ! A27 A(3,7,12) 83.4964 calculate D2E/DX2 analytically ! ! A28 A(3,7,19) 121.0964 calculate D2E/DX2 analytically ! ! A29 A(8,7,9) 111.2725 calculate D2E/DX2 analytically ! ! A30 A(8,7,12) 94.6013 calculate D2E/DX2 analytically ! ! A31 A(8,7,19) 108.8891 calculate D2E/DX2 analytically ! ! A32 A(9,7,12) 135.3752 calculate D2E/DX2 analytically ! ! A33 A(9,7,19) 104.1028 calculate D2E/DX2 analytically ! ! A34 A(12,7,19) 100.6586 calculate D2E/DX2 analytically ! ! A35 A(3,9,10) 119.891 calculate D2E/DX2 analytically ! ! A36 A(3,9,20) 116.6143 calculate D2E/DX2 analytically ! ! A37 A(7,9,10) 111.2744 calculate D2E/DX2 analytically ! ! A38 A(7,9,11) 119.3479 calculate D2E/DX2 analytically ! ! A39 A(7,9,20) 104.1095 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 106.1127 calculate D2E/DX2 analytically ! ! A41 A(10,9,20) 108.8866 calculate D2E/DX2 analytically ! ! A42 A(11,9,20) 106.7019 calculate D2E/DX2 analytically ! ! A43 A(3,13,14) 109.3118 calculate D2E/DX2 analytically ! ! A44 A(3,13,15) 109.0564 calculate D2E/DX2 analytically ! ! A45 A(3,13,16) 110.0624 calculate D2E/DX2 analytically ! ! A46 A(14,13,15) 107.6053 calculate D2E/DX2 analytically ! ! A47 A(14,13,16) 110.4142 calculate D2E/DX2 analytically ! ! A48 A(15,13,16) 110.3402 calculate D2E/DX2 analytically ! ! A49 A(2,16,13) 110.0628 calculate D2E/DX2 analytically ! ! A50 A(2,16,17) 109.3155 calculate D2E/DX2 analytically ! ! A51 A(2,16,18) 109.0509 calculate D2E/DX2 analytically ! ! A52 A(13,16,17) 110.4153 calculate D2E/DX2 analytically ! ! A53 A(13,16,18) 110.3401 calculate D2E/DX2 analytically ! ! A54 A(17,16,18) 107.6057 calculate D2E/DX2 analytically ! ! A55 A(7,19,21) 133.2296 calculate D2E/DX2 analytically ! ! A56 A(7,19,23) 111.065 calculate D2E/DX2 analytically ! ! A57 A(21,19,23) 115.6967 calculate D2E/DX2 analytically ! ! A58 A(9,20,22) 133.2256 calculate D2E/DX2 analytically ! ! A59 A(9,20,23) 111.0669 calculate D2E/DX2 analytically ! ! A60 A(22,20,23) 115.6989 calculate D2E/DX2 analytically ! ! A61 A(19,23,20) 109.6395 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.1632 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -79.5199 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 179.9926 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 57.5793 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 122.5433 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 101.1866 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.6991 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -121.7141 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.019 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -179.2561 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 179.2586 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0164 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,3) 55.7023 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) 54.3173 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,19) 170.8517 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,3) -59.4711 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -60.8561 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 55.6783 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -55.0563 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -176.4901 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 66.1155 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 59.2897 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -62.1441 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -179.5385 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 61.8666 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -59.5673 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -176.9616 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) -178.5425 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 60.0236 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -57.3707 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 40.8832 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,6) -139.7905 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) 70.525 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,6) -110.1487 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 179.9882 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.6855 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -57.6015 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 121.7248 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,2) -52.6559 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,8) 38.5148 calculate D2E/DX2 analytically ! ! D41 D(4,3,7,12) -52.0959 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,19) -150.6437 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,2) -178.118 calculate D2E/DX2 analytically ! ! D44 D(11,3,7,8) -86.9474 calculate D2E/DX2 analytically ! ! D45 D(11,3,7,12) -177.558 calculate D2E/DX2 analytically ! ! D46 D(11,3,7,19) 83.8941 calculate D2E/DX2 analytically ! ! D47 D(13,3,7,2) 55.4733 calculate D2E/DX2 analytically ! ! D48 D(13,3,7,8) 146.6439 calculate D2E/DX2 analytically ! ! D49 D(13,3,7,12) 56.0333 calculate D2E/DX2 analytically ! ! D50 D(13,3,7,19) -42.5146 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,10) 55.9851 calculate D2E/DX2 analytically ! ! D52 D(4,3,9,20) -169.1337 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,10) 179.8155 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,20) -45.3033 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) 176.465 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) -66.14 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,16) 55.0351 calculate D2E/DX2 analytically ! ! D58 D(7,3,13,14) 80.2229 calculate D2E/DX2 analytically ! ! D59 D(7,3,13,15) -162.3821 calculate D2E/DX2 analytically ! ! D60 D(7,3,13,16) -41.2069 calculate D2E/DX2 analytically ! ! D61 D(9,3,13,14) 50.016 calculate D2E/DX2 analytically ! ! D62 D(9,3,13,15) 167.411 calculate D2E/DX2 analytically ! ! D63 D(9,3,13,16) -71.4139 calculate D2E/DX2 analytically ! ! D64 D(11,3,13,14) -60.0531 calculate D2E/DX2 analytically ! ! D65 D(11,3,13,15) 57.3419 calculate D2E/DX2 analytically ! ! D66 D(11,3,13,16) 178.517 calculate D2E/DX2 analytically ! ! D67 D(2,7,9,10) -122.6486 calculate D2E/DX2 analytically ! ! D68 D(2,7,9,11) 1.449 calculate D2E/DX2 analytically ! ! D69 D(2,7,9,20) 120.2191 calculate D2E/DX2 analytically ! ! D70 D(8,7,9,10) 0.0087 calculate D2E/DX2 analytically ! ! D71 D(8,7,9,11) 124.1063 calculate D2E/DX2 analytically ! ! D72 D(8,7,9,20) -117.1236 calculate D2E/DX2 analytically ! ! D73 D(12,7,9,10) -121.1235 calculate D2E/DX2 analytically ! ! D74 D(12,7,9,11) 2.9742 calculate D2E/DX2 analytically ! ! D75 D(12,7,9,20) 121.7442 calculate D2E/DX2 analytically ! ! D76 D(19,7,9,10) 117.139 calculate D2E/DX2 analytically ! ! D77 D(19,7,9,11) -118.7633 calculate D2E/DX2 analytically ! ! D78 D(19,7,9,20) 0.0068 calculate D2E/DX2 analytically ! ! D79 D(2,7,19,21) 58.0987 calculate D2E/DX2 analytically ! ! D80 D(2,7,19,23) -123.0513 calculate D2E/DX2 analytically ! ! D81 D(3,7,19,21) 126.6045 calculate D2E/DX2 analytically ! ! D82 D(3,7,19,23) -54.5455 calculate D2E/DX2 analytically ! ! D83 D(8,7,19,21) -60.8536 calculate D2E/DX2 analytically ! ! D84 D(8,7,19,23) 117.9965 calculate D2E/DX2 analytically ! ! D85 D(9,7,19,21) -179.6261 calculate D2E/DX2 analytically ! ! D86 D(9,7,19,23) -0.776 calculate D2E/DX2 analytically ! ! D87 D(12,7,19,21) 37.8124 calculate D2E/DX2 analytically ! ! D88 D(12,7,19,23) -143.3376 calculate D2E/DX2 analytically ! ! D89 D(3,9,20,22) -78.6634 calculate D2E/DX2 analytically ! ! D90 D(3,9,20,23) 102.4738 calculate D2E/DX2 analytically ! ! D91 D(7,9,20,22) 179.6272 calculate D2E/DX2 analytically ! ! D92 D(7,9,20,23) 0.7644 calculate D2E/DX2 analytically ! ! D93 D(10,9,20,22) 60.8501 calculate D2E/DX2 analytically ! ! D94 D(10,9,20,23) -118.0127 calculate D2E/DX2 analytically ! ! D95 D(11,9,20,22) -53.2852 calculate D2E/DX2 analytically ! ! D96 D(11,9,20,23) 127.8521 calculate D2E/DX2 analytically ! ! D97 D(3,13,16,2) 0.0183 calculate D2E/DX2 analytically ! ! D98 D(3,13,16,17) 120.7936 calculate D2E/DX2 analytically ! ! D99 D(3,13,16,18) -120.3789 calculate D2E/DX2 analytically ! ! D100 D(14,13,16,2) -120.7514 calculate D2E/DX2 analytically ! ! D101 D(14,13,16,17) 0.0239 calculate D2E/DX2 analytically ! ! D102 D(14,13,16,18) 118.8514 calculate D2E/DX2 analytically ! ! D103 D(15,13,16,2) 120.4221 calculate D2E/DX2 analytically ! ! D104 D(15,13,16,17) -118.8026 calculate D2E/DX2 analytically ! ! D105 D(15,13,16,18) 0.0249 calculate D2E/DX2 analytically ! ! D106 D(7,19,23,20) 1.299 calculate D2E/DX2 analytically ! ! D107 D(21,19,23,20) -179.6308 calculate D2E/DX2 analytically ! ! D108 D(9,20,23,19) -1.2942 calculate D2E/DX2 analytically ! ! D109 D(22,20,23,19) 179.6254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381570 -0.687944 -0.635633 2 6 0 -1.161548 -1.305704 -0.008384 3 6 0 -1.161024 1.272949 -0.008038 4 6 0 -2.381387 0.655897 -0.635233 5 1 0 -3.172119 -1.332231 -1.029141 6 1 0 -3.171642 1.300634 -1.028580 7 6 0 0.563932 -0.541317 -1.139060 8 1 0 0.547445 -0.998815 -2.162318 9 6 0 0.618695 1.005220 -1.215579 10 1 0 0.630799 1.359657 -2.278973 11 1 0 -1.188641 2.390670 -0.022213 12 1 0 -1.189550 -2.423412 -0.022888 13 6 0 -1.066021 0.746112 1.430746 14 1 0 -0.129926 1.136591 1.907356 15 1 0 -1.933898 1.135382 2.020468 16 6 0 -1.066603 -0.779284 1.430558 17 1 0 -0.131031 -1.170607 1.907448 18 1 0 -1.935048 -1.168042 2.019816 19 6 0 1.855501 -0.921955 -0.453867 20 6 0 1.936385 1.359650 -0.566904 21 8 0 2.349100 -1.991222 -0.136121 22 8 0 2.505205 2.417727 -0.354530 23 8 0 2.621061 0.210730 -0.159375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504501 0.000000 3 C 2.393472 2.578653 0.000000 4 C 1.343841 2.393496 1.504464 0.000000 5 H 1.093125 2.255004 3.445884 2.175563 0.000000 6 H 2.175561 3.445907 2.254963 1.093120 2.632865 7 C 2.991810 2.200000 2.747043 3.219017 3.820433 8 H 3.317610 2.766635 3.566609 3.694336 3.902616 9 C 3.493527 3.157049 2.167311 3.075601 4.457433 10 H 3.995949 3.933476 2.894010 3.502917 4.823954 11 H 3.358158 3.696499 1.118152 2.192686 4.336828 12 H 2.192765 1.118153 3.696501 3.358212 2.476651 13 C 2.838505 2.508021 1.535149 2.450836 3.847883 14 H 3.855596 3.270949 2.179562 3.430000 4.896227 15 H 3.252661 3.266752 2.175108 2.735489 4.113687 16 C 2.450842 1.535150 2.508014 2.838291 3.284672 17 H 3.430036 2.179594 3.271229 3.855573 4.230590 18 H 2.735194 2.175051 3.266457 3.251962 3.294456 19 C 4.247419 3.073809 3.757099 4.524791 5.077029 20 C 4.779341 4.124712 3.148617 4.375282 5.792814 21 O 4.932270 3.579232 4.795018 5.443700 5.631662 22 O 5.796963 5.237254 3.856398 5.202078 6.837345 23 O 5.104974 4.078052 3.931333 5.044710 6.057901 6 7 8 9 10 6 H 0.000000 7 C 4.166474 0.000000 8 H 4.517127 1.120996 0.000000 9 C 3.806428 1.549397 2.217554 0.000000 10 H 4.003190 2.217560 2.362826 1.120972 0.000000 11 H 2.476539 3.593801 4.368369 2.571003 3.076738 12 H 4.336891 2.804073 3.102223 4.055587 4.766047 13 C 3.284725 3.304259 4.307917 3.147768 4.125246 14 H 4.230682 3.546472 4.645539 3.214097 4.260729 15 H 3.294846 4.362694 5.311079 4.123673 5.011304 16 C 3.847676 3.052575 3.944883 3.609256 4.606177 17 H 4.896183 3.187506 4.129508 3.879383 4.950631 18 H 4.112936 4.076296 4.866380 4.659663 5.608246 19 C 5.526514 1.510802 2.153072 2.413276 3.168069 20 C 5.129188 2.413434 3.168100 1.510863 2.153075 21 O 6.489330 2.508971 2.887267 3.624666 4.332755 22 O 5.824846 3.624909 4.332860 2.509083 2.887280 23 O 5.958089 2.399403 3.126446 2.399219 3.126319 11 12 13 14 15 11 H 0.000000 12 H 4.814082 0.000000 13 C 2.197885 3.489154 0.000000 14 H 2.533146 4.185961 1.120672 0.000000 15 H 2.510717 4.170656 1.119158 1.807515 0.000000 16 C 3.489132 2.197903 1.525396 2.185241 2.183149 17 H 4.186266 2.533018 2.185237 2.307198 2.929281 18 H 4.170304 2.510849 2.183162 2.929581 2.303424 19 C 4.519581 3.422346 3.856100 3.708761 4.971370 20 C 3.335488 4.937508 3.658070 3.231309 4.660888 21 O 5.632901 3.566743 4.648777 4.483814 5.724562 22 O 3.708863 6.099002 4.328413 3.701534 5.195253 23 O 4.391444 4.634446 4.050888 3.563219 5.133649 16 17 18 19 20 16 C 0.000000 17 H 1.120648 0.000000 18 H 1.119176 1.807515 0.000000 19 C 3.479958 3.095795 4.532982 0.000000 20 C 4.193189 4.098637 5.297956 2.285835 0.000000 21 O 3.948456 3.316721 4.866171 1.219810 3.403565 22 O 5.115196 4.994239 6.181513 3.403742 1.219912 23 O 4.136047 3.708620 5.235267 1.398494 1.398170 21 22 23 21 O 0.000000 22 O 4.417115 0.000000 23 O 2.218806 2.218635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.614962 0.375545 -0.873357 2 6 0 1.586449 1.203336 -0.151938 3 6 0 1.240318 -1.342431 0.068780 4 6 0 2.434698 -0.951156 -0.758126 5 1 0 3.423217 0.871320 -1.417281 6 1 0 3.069895 -1.727962 -1.191725 7 6 0 -0.364570 0.621840 -0.985839 8 1 0 -0.427434 1.002691 -2.038280 9 6 0 -0.636123 -0.902255 -0.922406 10 1 0 -0.841393 -1.321577 -1.941529 11 1 0 1.115650 -2.450871 0.146771 12 1 0 1.761768 2.301824 -0.265306 13 6 0 1.415077 -0.712344 1.457711 14 1 0 0.509401 -0.930991 2.080487 15 1 0 2.295559 -1.182360 1.964021 16 6 0 1.620098 0.793560 1.327128 17 1 0 0.819773 1.346718 1.883321 18 1 0 2.605367 1.091567 1.766436 19 6 0 -1.487138 1.229717 -0.177849 20 6 0 -1.887872 -1.018776 -0.084400 21 8 0 -1.784651 2.377821 0.107247 22 8 0 -2.558830 -1.967170 0.287823 23 8 0 -2.349920 0.241526 0.306787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586384 0.6917789 0.5599997 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 454.2978338510 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=899243. SCF Done: E(RAM1) = 0.374990662804E-01 A.U. after 16 cycles Convg = 0.2814D-08 -V/T = 1.0008 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.02D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=2.89D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.53D-04 Max=7.44D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.41D-04 Max=1.52D-03 LinEq1: Iter= 4 NonCon= 68 RMS=2.93D-05 Max=3.50D-04 LinEq1: Iter= 5 NonCon= 38 RMS=5.28D-06 Max=8.27D-05 LinEq1: Iter= 6 NonCon= 1 RMS=9.98D-07 Max=1.20D-05 LinEq1: Iter= 7 NonCon= 0 RMS=1.70D-07 Max=1.43D-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 -- -1.52858 -1.44221 -1.43771 -1.36278 -1.20152 Alpha occ. eigenvalues -- -1.18035 -1.13349 -0.96889 -0.87568 -0.85417 Alpha occ. eigenvalues -- -0.83061 -0.78172 -0.66705 -0.66182 -0.65587 Alpha occ. eigenvalues -- -0.63972 -0.62665 -0.59705 -0.57545 -0.54990 Alpha occ. eigenvalues -- -0.54862 -0.53592 -0.52549 -0.51927 -0.50602 Alpha occ. eigenvalues -- -0.47504 -0.47261 -0.44969 -0.44491 -0.43320 Alpha occ. eigenvalues -- -0.42248 -0.41904 -0.37637 -0.35996 Alpha virt. eigenvalues -- -0.03271 -0.02290 0.02557 0.04724 0.05806 Alpha virt. eigenvalues -- 0.07119 0.10510 0.11107 0.11579 0.11645 Alpha virt. eigenvalues -- 0.11798 0.12141 0.12457 0.12751 0.13771 Alpha virt. eigenvalues -- 0.14169 0.14266 0.15162 0.15282 0.15418 Alpha virt. eigenvalues -- 0.15596 0.15843 0.16061 0.17271 0.18731 Alpha virt. eigenvalues -- 0.20187 0.23217 0.23659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153185 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017322 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003665 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158007 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852884 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850938 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.191694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865709 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.194151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850481 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889705 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876600 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895571 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.894321 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.165538 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.893947 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899178 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.702040 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.695744 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.267998 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263137 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258593 Mulliken atomic charges: 1 1 C -0.153185 2 C -0.017322 3 C -0.003665 4 C -0.158007 5 H 0.147116 6 H 0.149062 7 C -0.191694 8 H 0.134291 9 C -0.194151 10 H 0.149519 11 H 0.110295 12 H 0.123400 13 C -0.159592 14 H 0.104429 15 H 0.105679 16 C -0.165538 17 H 0.106053 18 H 0.100822 19 C 0.297960 20 C 0.304256 21 O -0.267998 22 O -0.263137 23 O -0.258593 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006069 2 C 0.106078 3 C 0.106630 4 C -0.008945 7 C -0.057403 9 C -0.044631 13 C 0.050517 16 C 0.041337 19 C 0.297960 20 C 0.304256 21 O -0.267998 22 O -0.263137 23 O -0.258593 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.153185 2 C -0.017322 3 C -0.003665 4 C -0.158007 5 H 0.147116 6 H 0.149062 7 C -0.191694 8 H 0.134291 9 C -0.194151 10 H 0.149519 11 H 0.110295 12 H 0.123400 13 C -0.159592 14 H 0.104429 15 H 0.105679 16 C -0.165538 17 H 0.106053 18 H 0.100822 19 C 0.297960 20 C 0.304256 21 O -0.267998 22 O -0.263137 23 O -0.258593 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006069 2 C 0.106078 3 C 0.106630 4 C -0.008945 5 H 0.000000 6 H 0.000000 7 C -0.057403 8 H 0.000000 9 C -0.044631 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.050517 14 H 0.000000 15 H 0.000000 16 C 0.041337 17 H 0.000000 18 H 0.000000 19 C 0.297960 20 C 0.304256 21 O -0.267998 22 O -0.263137 23 O -0.258593 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4896 Y= -0.7141 Z= -1.6917 Tot= 6.7444 N-N= 4.542978338510D+02 E-N=-8.118163529829D+02 KE=-4.658460974439D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.174 9.878 98.640 4.110 0.071 50.346 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 0.037139619 -0.011925391 0.003136576 2 6 -0.004226359 0.017384046 -0.007282691 3 6 -0.005292380 0.022972167 -0.010225881 4 6 0.039546222 0.010526291 0.000475768 5 1 0.000633129 -0.000701695 -0.001775433 6 1 0.001132974 0.000997037 -0.001682037 7 6 -0.015758152 0.015779073 0.015286105 8 1 -0.015147912 -0.003368958 0.014777657 9 6 -0.034282448 -0.060802380 0.034448627 10 1 -0.019564105 0.007334992 0.016835298 11 1 0.007987758 -0.007986869 -0.005360118 12 1 0.015740419 0.010270884 -0.010234533 13 6 0.022307141 -0.004941892 -0.026193290 14 1 -0.000446429 -0.000462707 0.000292887 15 1 -0.000986158 0.001858283 -0.002558201 16 6 0.017819024 0.002599269 -0.023903970 17 1 -0.000253666 0.000282734 -0.000142415 18 1 -0.000793677 -0.001438726 -0.001492621 19 6 -0.023976890 0.001146324 -0.000475169 20 6 -0.026034520 0.001022361 0.003861708 21 8 0.002170911 -0.002910741 0.001462210 22 8 0.001478564 0.001889883 -0.000110246 23 8 0.000806935 0.000476013 0.000859767 ------------------------------------------------------------------- Cartesian Forces: Max 0.060802380 RMS 0.015344132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045200055 RMS 0.008725600 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 --- -0.01302 -0.00245 0.00023 0.00169 0.00496 Eigenvalues --- 0.00538 0.00852 0.00936 0.01195 0.01317 Eigenvalues --- 0.01482 0.01665 0.01722 0.01885 0.02143 Eigenvalues --- 0.02159 0.02259 0.02447 0.02559 0.03192 Eigenvalues --- 0.03249 0.03339 0.03541 0.03965 0.04044 Eigenvalues --- 0.04899 0.05279 0.06147 0.06507 0.06665 Eigenvalues --- 0.06814 0.09037 0.09606 0.10090 0.10373 Eigenvalues --- 0.10487 0.13074 0.14281 0.15463 0.18271 Eigenvalues --- 0.24355 0.24877 0.25849 0.27160 0.27691 Eigenvalues --- 0.28935 0.30142 0.31096 0.32194 0.32287 Eigenvalues --- 0.32858 0.33062 0.35923 0.36590 0.36821 Eigenvalues --- 0.37993 0.38081 0.41194 0.42927 0.55546 Eigenvalues --- 0.64703 1.18815 1.19438 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R5 R19 1 0.51289 0.39593 0.29401 0.26994 0.25871 R9 A16 D40 D44 D82 1 0.22213 -0.15221 -0.14371 -0.12494 -0.11106 RFO step: Lambda0=4.685284667D-02 Lambda=-7.32002758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02450832 RMS(Int)= 0.00063421 Iteration 2 RMS(Cart)= 0.00061439 RMS(Int)= 0.00037270 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00037270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84309 -0.02972 0.00000 -0.04341 -0.04296 2.80014 R2 2.53949 0.01148 0.00000 0.01276 0.01321 2.55270 R3 2.06571 0.00059 0.00000 0.00271 0.00271 2.06842 R4 4.15740 -0.03218 0.00000 0.16029 0.15983 4.31723 R5 5.22818 -0.02483 0.00000 0.10906 0.10914 5.33732 R6 2.11300 0.00439 0.00000 -0.00276 -0.00274 2.11027 R7 2.90101 -0.02222 0.00000 -0.02563 -0.02526 2.87576 R8 2.84303 -0.03446 0.00000 -0.03730 -0.03737 2.80565 R9 5.19116 -0.01556 0.00000 0.03161 0.03096 5.22212 R10 4.09562 -0.04520 0.00000 0.01026 0.01070 4.10632 R11 2.11300 -0.00556 0.00000 -0.00407 -0.00419 2.10881 R12 2.90101 -0.02415 0.00000 -0.01976 -0.01990 2.88111 R13 2.06570 0.00037 0.00000 0.00222 0.00222 2.06792 R14 2.11838 0.00375 0.00000 -0.00496 -0.00508 2.11330 R15 2.92794 -0.03113 0.00000 -0.06009 -0.06051 2.86742 R16 5.29893 -0.02296 0.00000 0.13004 0.13015 5.42908 R17 2.85500 -0.01750 0.00000 -0.01525 -0.01514 2.83986 R18 2.11833 -0.01386 0.00000 -0.01029 -0.01029 2.10804 R19 4.85849 -0.01814 0.00000 -0.00229 -0.00218 4.85631 R20 2.85512 -0.01566 0.00000 -0.00744 -0.00752 2.84759 R21 2.11776 -0.00041 0.00000 0.00041 0.00041 2.11817 R22 2.11490 0.00006 0.00000 0.00217 0.00217 2.11707 R23 2.88258 0.00029 0.00000 0.00026 0.00060 2.88318 R24 2.11772 -0.00037 0.00000 0.00078 0.00078 2.11849 R25 2.11494 0.00033 0.00000 0.00278 0.00278 2.11771 R26 2.30511 0.00381 0.00000 0.00094 0.00094 2.30604 R27 2.64277 -0.00493 0.00000 0.00581 0.00583 2.64860 R28 2.30530 0.00231 0.00000 0.00073 0.00073 2.30603 R29 2.64216 -0.00328 0.00000 0.00222 0.00212 2.64427 A1 1.99366 0.00408 0.00000 0.01237 0.01238 2.00604 A2 2.08808 -0.00242 0.00000 0.00201 0.00198 2.09006 A3 2.20137 -0.00168 0.00000 -0.01425 -0.01428 2.18708 A4 1.85362 -0.00781 0.00000 -0.04095 -0.04037 1.81325 A5 1.70196 -0.00819 0.00000 -0.03235 -0.03200 1.66995 A6 1.96571 0.00120 0.00000 0.02579 0.02443 1.99014 A7 1.87563 0.00751 0.00000 0.03785 0.03619 1.91182 A8 1.89029 -0.00717 0.00000 -0.03998 -0.03949 1.85080 A9 1.68731 0.00004 0.00000 -0.00893 -0.00866 1.67865 A10 2.28300 -0.00475 0.00000 -0.04701 -0.04661 2.23639 A11 1.93530 0.00313 0.00000 0.02458 0.02338 1.95867 A12 1.63768 -0.00887 0.00000 -0.01009 -0.00996 1.62772 A13 1.96401 -0.01325 0.00000 -0.02534 -0.02493 1.93908 A14 1.96565 0.00061 0.00000 0.01158 0.01130 1.97694 A15 1.87566 0.01160 0.00000 0.03101 0.03005 1.90571 A16 2.30565 0.00857 0.00000 -0.02458 -0.02468 2.28097 A17 1.69145 -0.00986 0.00000 -0.01065 -0.01052 1.68093 A18 2.01415 -0.01327 0.00000 -0.02507 -0.02470 1.98945 A19 1.93527 -0.00082 0.00000 0.01018 0.00978 1.94505 A20 1.99367 0.00082 0.00000 0.01136 0.01089 2.00456 A21 2.20137 0.00054 0.00000 -0.01342 -0.01321 2.18816 A22 2.08808 -0.00139 0.00000 0.00217 0.00238 2.09046 A23 1.07626 0.00495 0.00000 -0.00909 -0.00948 1.06678 A24 1.98222 -0.00683 0.00000 -0.01591 -0.01638 1.96583 A25 1.92823 -0.00829 0.00000 -0.02649 -0.02643 1.90180 A26 2.26027 0.00088 0.00000 0.00058 0.00025 2.26052 A27 1.45729 0.00711 0.00000 -0.01776 -0.01799 1.43929 A28 2.11353 -0.00275 0.00000 -0.01616 -0.01632 2.09721 A29 1.94207 0.00328 0.00000 0.02882 0.02857 1.97065 A30 1.65110 -0.00067 0.00000 -0.01851 -0.01820 1.63290 A31 1.90047 0.00195 0.00000 0.02318 0.02207 1.92254 A32 2.36274 -0.00470 0.00000 -0.02457 -0.02489 2.33785 A33 1.81694 0.00864 0.00000 0.01556 0.01542 1.83235 A34 1.75682 -0.00857 0.00000 -0.01769 -0.01788 1.73895 A35 2.09249 -0.00921 0.00000 -0.03150 -0.03182 2.06067 A36 2.03530 -0.00891 0.00000 -0.03530 -0.03553 1.99977 A37 1.94210 -0.00233 0.00000 0.01761 0.01763 1.95974 A38 2.08301 0.01735 0.00000 0.02577 0.02579 2.10880 A39 1.81705 -0.00138 0.00000 0.00586 0.00616 1.82321 A40 1.85202 -0.00962 0.00000 -0.03741 -0.03740 1.81462 A41 1.90043 0.00667 0.00000 0.02688 0.02583 1.92626 A42 1.86230 -0.01085 0.00000 -0.03748 -0.03754 1.82476 A43 1.90785 0.00141 0.00000 0.00228 0.00246 1.91031 A44 1.90339 -0.00448 0.00000 -0.00826 -0.00813 1.89526 A45 1.92095 0.00251 0.00000 0.01183 0.01128 1.93223 A46 1.87807 0.00079 0.00000 -0.00026 -0.00036 1.87771 A47 1.92709 -0.00024 0.00000 -0.00073 -0.00045 1.92664 A48 1.92580 -0.00008 0.00000 -0.00522 -0.00521 1.92059 A49 1.92096 0.00242 0.00000 0.00889 0.00889 1.92984 A50 1.90792 -0.00134 0.00000 0.00139 0.00130 1.90921 A51 1.90330 -0.00132 0.00000 -0.00486 -0.00478 1.89852 A52 1.92711 0.00236 0.00000 0.00169 0.00183 1.92894 A53 1.92580 -0.00291 0.00000 -0.00639 -0.00655 1.91925 A54 1.87807 0.00069 0.00000 -0.00101 -0.00101 1.87706 A55 2.32530 0.00217 0.00000 0.00883 0.00876 2.33405 A56 1.93845 -0.00235 0.00000 -0.00853 -0.00840 1.93004 A57 2.01929 0.00021 0.00000 -0.00019 -0.00026 2.01903 A58 2.32523 -0.00142 0.00000 0.00291 0.00299 2.32822 A59 1.93848 0.00322 0.00000 -0.00446 -0.00463 1.93385 A60 2.01933 -0.00185 0.00000 0.00156 0.00165 2.02098 A61 1.91357 -0.00813 0.00000 -0.00845 -0.00858 1.90499 D1 -1.01514 -0.00205 0.00000 0.00104 0.00092 -1.01422 D2 -1.38788 -0.00404 0.00000 0.00763 0.00738 -1.38051 D3 3.14146 -0.00067 0.00000 0.02654 0.02690 -3.11482 D4 1.00495 -0.01057 0.00000 -0.04705 -0.04790 0.95705 D5 2.13878 -0.00007 0.00000 -0.00986 -0.00990 2.12888 D6 1.76604 -0.00206 0.00000 -0.00327 -0.00344 1.76259 D7 0.01220 0.00131 0.00000 0.01564 0.01608 0.02828 D8 -2.12431 -0.00859 0.00000 -0.05794 -0.05873 -2.18304 D9 0.00033 -0.00220 0.00000 0.00238 0.00213 0.00246 D10 -3.12861 0.00087 0.00000 -0.00732 -0.00718 -3.13579 D11 3.12865 -0.00433 0.00000 0.01426 0.01380 -3.14074 D12 -0.00029 -0.00126 0.00000 0.00456 0.00449 0.00420 D13 0.97219 0.00011 0.00000 0.00118 0.00141 0.97360 D14 0.94802 0.00025 0.00000 0.00065 0.00086 0.94888 D15 2.98193 0.00123 0.00000 -0.00767 -0.00718 2.97474 D16 -1.03797 -0.00123 0.00000 -0.00296 -0.00329 -1.04126 D17 -1.06214 -0.00109 0.00000 -0.00349 -0.00384 -1.06598 D18 0.97177 -0.00011 0.00000 -0.01181 -0.01189 0.95989 D19 -0.96091 0.01075 0.00000 0.04764 0.04850 -0.91241 D20 -3.08033 0.00714 0.00000 0.03901 0.03969 -3.04065 D21 1.15393 0.00784 0.00000 0.04223 0.04290 1.19684 D22 1.03480 0.00190 0.00000 -0.00067 -0.00049 1.03431 D23 -1.08462 -0.00170 0.00000 -0.00930 -0.00931 -1.09393 D24 -3.13354 -0.00101 0.00000 -0.00609 -0.00609 -3.13963 D25 1.07978 0.00285 0.00000 0.00332 0.00346 1.08323 D26 -1.03965 -0.00075 0.00000 -0.00531 -0.00536 -1.04500 D27 -3.08856 -0.00006 0.00000 -0.00210 -0.00214 -3.09071 D28 -3.11615 0.00229 0.00000 -0.02505 -0.02528 -3.14143 D29 1.04761 -0.00131 0.00000 -0.03368 -0.03409 1.01352 D30 -1.00131 -0.00062 0.00000 -0.03047 -0.03088 -1.03218 D31 0.71355 0.00100 0.00000 0.03455 0.03480 0.74835 D32 -2.43980 -0.00185 0.00000 0.04343 0.04342 -2.39638 D33 1.23089 -0.00495 0.00000 0.01848 0.01875 1.24964 D34 -1.92246 -0.00779 0.00000 0.02736 0.02737 -1.89509 D35 3.14139 0.00557 0.00000 0.00386 0.00395 -3.13784 D36 -0.01196 0.00272 0.00000 0.01274 0.01257 0.00061 D37 -1.00534 0.01298 0.00000 0.04553 0.04606 -0.95928 D38 2.12450 0.01013 0.00000 0.05442 0.05468 2.17917 D39 -0.91902 -0.00520 0.00000 -0.01382 -0.01333 -0.93234 D40 0.67221 0.00047 0.00000 -0.05270 -0.05202 0.62019 D41 -0.90924 -0.00442 0.00000 -0.01395 -0.01341 -0.92265 D42 -2.62923 0.00130 0.00000 0.01685 0.01711 -2.61212 D43 -3.10875 -0.00209 0.00000 -0.00202 -0.00197 -3.11072 D44 -1.51752 0.00358 0.00000 -0.04090 -0.04066 -1.55818 D45 -3.09897 -0.00131 0.00000 -0.00215 -0.00205 -3.10103 D46 1.46423 0.00441 0.00000 0.02864 0.02846 1.49269 D47 0.96819 0.00414 0.00000 0.01492 0.01455 0.98274 D48 2.55942 0.00982 0.00000 -0.02396 -0.02414 2.53528 D49 0.97797 0.00493 0.00000 0.01479 0.01447 0.99243 D50 -0.74202 0.01065 0.00000 0.04558 0.04499 -0.69703 D51 0.97712 0.00775 0.00000 0.02598 0.02510 1.00222 D52 -2.95194 -0.00423 0.00000 -0.01427 -0.01373 -2.96567 D53 3.13837 0.00161 0.00000 0.02661 0.02581 -3.11901 D54 -0.79069 -0.01037 0.00000 -0.01364 -0.01303 -0.80372 D55 3.07990 -0.00901 0.00000 -0.03282 -0.03315 3.04675 D56 -1.15436 -0.00983 0.00000 -0.03658 -0.03684 -1.19120 D57 0.96054 -0.01121 0.00000 -0.04088 -0.04145 0.91909 D58 1.40015 0.00183 0.00000 -0.02347 -0.02346 1.37669 D59 -2.83410 0.00101 0.00000 -0.02722 -0.02715 -2.86125 D60 -0.71920 -0.00037 0.00000 -0.03153 -0.03176 -0.75096 D61 0.87294 0.00895 0.00000 -0.00596 -0.00604 0.86690 D62 2.92187 0.00813 0.00000 -0.00971 -0.00973 2.91214 D63 -1.24641 0.00675 0.00000 -0.01402 -0.01435 -1.26075 D64 -1.04812 -0.00104 0.00000 0.00860 0.00874 -1.03938 D65 1.00080 -0.00186 0.00000 0.00485 0.00506 1.00586 D66 3.11571 -0.00324 0.00000 0.00054 0.00044 3.11615 D67 -2.14062 0.00218 0.00000 0.01655 0.01641 -2.12421 D68 0.02529 0.00101 0.00000 0.00165 0.00171 0.02700 D69 2.09822 -0.00376 0.00000 -0.02688 -0.02687 2.07135 D70 0.00015 0.00162 0.00000 -0.00257 -0.00300 -0.00285 D71 2.16606 0.00045 0.00000 -0.01747 -0.01771 2.14836 D72 -2.04419 -0.00432 0.00000 -0.04600 -0.04628 -2.09047 D73 -2.11400 0.00316 0.00000 0.01568 0.01563 -2.09837 D74 0.05191 0.00199 0.00000 0.00078 0.00093 0.05283 D75 2.12484 -0.00278 0.00000 -0.02775 -0.02765 2.09719 D76 2.04446 0.01038 0.00000 0.04739 0.04747 2.09194 D77 -2.07281 0.00921 0.00000 0.03249 0.03277 -2.04004 D78 0.00012 0.00445 0.00000 0.00396 0.00419 0.00431 D79 1.01401 0.00156 0.00000 0.01220 0.01232 1.02633 D80 -2.14765 0.00371 0.00000 0.01973 0.01993 -2.12772 D81 2.20966 0.00279 0.00000 -0.01444 -0.01418 2.19548 D82 -0.95200 0.00494 0.00000 -0.00691 -0.00657 -0.95857 D83 -1.06210 0.00348 0.00000 0.04105 0.04147 -1.02063 D84 2.05943 0.00563 0.00000 0.04858 0.04908 2.10851 D85 -3.13507 -0.00582 0.00000 -0.01156 -0.01202 3.13609 D86 -0.01354 -0.00367 0.00000 -0.00403 -0.00441 -0.01795 D87 0.65995 0.00001 0.00000 0.01997 0.01994 0.67989 D88 -2.50171 0.00216 0.00000 0.02749 0.02756 -2.47416 D89 -1.37294 0.00982 0.00000 0.01909 0.01894 -1.35400 D90 1.78851 0.01286 0.00000 0.01844 0.01814 1.80664 D91 3.13509 -0.00709 0.00000 -0.00217 -0.00201 3.13308 D92 0.01334 -0.00405 0.00000 -0.00282 -0.00281 0.01053 D93 1.06203 -0.00683 0.00000 -0.03843 -0.03899 1.02305 D94 -2.05971 -0.00379 0.00000 -0.03908 -0.03979 -2.09950 D95 -0.93000 0.00666 0.00000 0.01115 0.01140 -0.91860 D96 2.23144 0.00970 0.00000 0.01050 0.01060 2.24204 D97 0.00032 0.00209 0.00000 -0.00583 -0.00569 -0.00537 D98 2.10825 0.00353 0.00000 0.00279 0.00298 2.11123 D99 -2.10101 0.00403 0.00000 -0.00142 -0.00123 -2.10224 D100 -2.10751 -0.00114 0.00000 -0.01590 -0.01590 -2.12341 D101 0.00042 0.00029 0.00000 -0.00727 -0.00723 -0.00681 D102 2.07435 0.00080 0.00000 -0.01149 -0.01145 2.06290 D103 2.10176 -0.00191 0.00000 -0.01183 -0.01192 2.08984 D104 -2.07350 -0.00048 0.00000 -0.00321 -0.00325 -2.07675 D105 0.00044 0.00003 0.00000 -0.00742 -0.00747 -0.00703 D106 0.02267 0.00105 0.00000 0.00219 0.00254 0.02521 D107 -3.13515 0.00282 0.00000 0.00841 0.00878 -3.12637 D108 -0.02259 0.00200 0.00000 0.00054 0.00029 -0.02230 D109 3.13505 0.00447 0.00000 -0.00002 -0.00039 3.13467 Item Value Threshold Converged? Maximum Force 0.045200 0.000450 NO RMS Force 0.008726 0.000300 NO Maximum Displacement 0.110744 0.001800 NO RMS Displacement 0.024450 0.001200 NO Predicted change in Energy=-6.647096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376354 -0.691525 -0.634487 2 6 0 -1.207205 -1.326757 0.017592 3 6 0 -1.167118 1.272419 -0.005576 4 6 0 -2.357979 0.659134 -0.645908 5 1 0 -3.168511 -1.317075 -1.057850 6 1 0 -3.133914 1.299609 -1.076252 7 6 0 0.579206 -0.529830 -1.162637 8 1 0 0.544573 -1.004939 -2.174409 9 6 0 0.610113 0.986043 -1.222640 10 1 0 0.595849 1.368293 -2.270535 11 1 0 -1.180821 2.388073 -0.026398 12 1 0 -1.224675 -2.443089 -0.005374 13 6 0 -1.035279 0.743097 1.418114 14 1 0 -0.084338 1.125385 1.871936 15 1 0 -1.885895 1.142681 2.027927 16 6 0 -1.054417 -0.782446 1.430464 17 1 0 -0.110880 -1.183625 1.883858 18 1 0 -1.910989 -1.149341 2.052973 19 6 0 1.845711 -0.916510 -0.452132 20 6 0 1.901742 1.363264 -0.544339 21 8 0 2.336808 -1.984526 -0.124548 22 8 0 2.446602 2.430322 -0.312726 23 8 0 2.595884 0.222030 -0.127491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481768 0.000000 3 C 2.390576 2.599589 0.000000 4 C 1.350832 2.389200 1.484686 0.000000 5 H 1.094560 2.236826 3.437780 2.175330 0.000000 6 H 2.175699 3.436059 2.239502 1.094294 2.616977 7 C 3.006729 2.284578 2.763429 3.210560 3.830942 8 H 3.316836 2.824387 3.580514 3.678350 3.889874 9 C 3.475506 3.192157 2.172972 3.041227 4.428263 10 H 3.969066 3.968604 2.871808 3.444911 4.780398 11 H 3.359017 3.715185 1.115933 2.181450 4.329310 12 H 2.188635 1.116705 3.715954 3.364291 2.480748 13 C 2.840738 2.505058 1.524617 2.452911 3.863339 14 H 3.851838 3.272984 2.172346 3.424380 4.905241 15 H 3.270063 3.255794 2.160696 2.757912 4.149401 16 C 2.453530 1.521784 2.509459 2.844073 3.308615 17 H 3.422951 2.169185 3.273798 3.852912 4.245064 18 H 2.765610 2.160917 3.264336 3.279381 3.359571 19 C 4.231986 3.115966 3.750728 4.493464 5.066535 20 C 4.746829 4.149401 3.117117 4.318719 5.758070 21 O 4.913836 3.607339 4.785327 5.413112 5.623619 22 O 5.754160 5.251196 3.807105 5.131482 6.791736 23 O 5.080824 4.108926 3.908755 5.000057 6.038432 6 7 8 9 10 6 H 0.000000 7 C 4.140238 0.000000 8 H 4.477517 1.118308 0.000000 9 C 3.759986 1.517374 2.207752 0.000000 10 H 3.916907 2.197859 2.375731 1.115527 0.000000 11 H 2.470125 3.592060 4.370752 2.569851 3.038529 12 H 4.335869 2.872944 3.146939 4.075185 4.792900 13 C 3.306937 3.299572 4.296252 3.120884 4.081369 14 H 4.245242 3.519753 4.615921 3.174600 4.204964 15 H 3.349344 4.365056 5.308397 4.101315 4.968574 16 C 3.865603 3.075177 3.949859 3.596829 4.587641 17 H 4.905857 3.191362 4.114739 3.857151 4.926533 18 H 4.157517 4.114001 4.890950 4.652468 5.596019 19 C 5.486108 1.502789 2.160329 2.395849 3.176329 20 C 5.064071 2.390647 3.179217 1.506881 2.164517 21 O 6.451364 2.506579 2.893723 3.607154 4.344835 22 O 5.744879 3.601667 4.345641 2.507304 2.895894 23 O 5.906937 2.388264 3.146935 2.392979 3.147490 11 12 13 14 15 11 H 0.000000 12 H 4.831408 0.000000 13 C 2.194025 3.494849 0.000000 14 H 2.529888 4.190307 1.120887 0.000000 15 H 2.503674 4.174839 1.120308 1.808381 0.000000 16 C 3.491507 2.201899 1.525713 2.185353 2.180466 17 H 4.189377 2.529029 2.187164 2.309193 2.929700 18 H 4.167761 2.526183 2.179733 2.922979 2.292297 19 C 4.501269 3.457935 3.814737 3.646329 4.931110 20 C 3.289482 4.955128 3.586351 3.136795 4.583820 21 O 5.612752 3.592861 4.603336 4.418082 5.678363 22 O 3.638951 6.109245 4.238635 3.589048 5.089912 23 O 4.354936 4.659876 3.980671 3.463719 5.057645 16 17 18 19 20 16 C 0.000000 17 H 1.121059 0.000000 18 H 1.120644 1.808361 0.000000 19 C 3.460186 3.058831 4.521345 0.000000 20 C 4.152444 4.053816 5.253202 2.282325 0.000000 21 O 3.919627 3.265932 4.845917 1.220306 3.401942 22 O 5.061395 4.942297 6.115481 3.403202 1.220299 23 O 4.094007 3.653486 5.191048 1.401578 1.399289 21 22 23 21 O 0.000000 22 O 4.420220 0.000000 23 O 2.221715 2.221069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610233 0.369165 -0.857082 2 6 0 1.636172 1.212646 -0.125384 3 6 0 1.230577 -1.347449 0.072780 4 6 0 2.401957 -0.961511 -0.753788 5 1 0 3.420176 0.840754 -1.422464 6 1 0 3.018143 -1.737123 -1.218781 7 6 0 -0.382257 0.615917 -1.013728 8 1 0 -0.413459 1.013745 -2.058416 9 6 0 -0.632242 -0.879063 -0.943256 10 1 0 -0.807952 -1.326490 -1.949902 11 1 0 1.085408 -2.451643 0.143391 12 1 0 1.806340 2.310015 -0.243092 13 6 0 1.360304 -0.712942 1.453008 14 1 0 0.432455 -0.918856 2.047215 15 1 0 2.218749 -1.194369 1.988163 16 6 0 1.593891 0.790235 1.335988 17 1 0 0.782741 1.356224 1.863687 18 1 0 2.566947 1.065020 1.819205 19 6 0 -1.479020 1.232469 -0.191932 20 6 0 -1.864609 -1.014588 -0.086753 21 8 0 -1.769223 2.380782 0.101850 22 8 0 -2.518443 -1.971144 0.296171 23 8 0 -2.332281 0.242043 0.313462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533930 0.7012484 0.5666641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 455.1400753545 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=899243. SCF Done: E(RAM1) = 0.307392065139E-01 A.U. after 14 cycles Convg = 0.4338D-08 -V/T = 1.0007 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 0.030319055 -0.009425405 0.002459303 2 6 -0.002805817 0.014073329 -0.008004476 3 6 -0.000968882 0.022440629 -0.011740056 4 6 0.032380564 0.006935692 0.000124530 5 1 0.000932055 -0.000381389 -0.002546801 6 1 0.001269169 0.000540834 -0.002347570 7 6 -0.015082985 0.008731328 0.011671202 8 1 -0.015064285 -0.003641413 0.014361689 9 6 -0.031831151 -0.050662201 0.031303966 10 1 -0.018519002 0.008218483 0.014454241 11 1 0.007628917 -0.006462190 -0.004836970 12 1 0.014773050 0.009838441 -0.009305421 13 6 0.019727099 -0.005357938 -0.021370452 14 1 -0.000287526 -0.000503611 0.000338822 15 1 -0.000662222 0.001633535 -0.001738514 16 6 0.016141210 0.002757546 -0.019670670 17 1 -0.000100047 0.000515990 0.000111358 18 1 -0.000536255 -0.001537819 -0.001032749 19 6 -0.019674768 -0.000057632 0.001149519 20 6 -0.021019735 0.002365178 0.004548322 21 8 0.001774966 -0.002044228 0.001025563 22 8 0.001109772 0.001369587 -0.000117579 23 8 0.000496818 0.000653253 0.001162743 ------------------------------------------------------------------- Cartesian Forces: Max 0.050662201 RMS 0.013208985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040772916 RMS 0.007491487 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 --- -0.01622 -0.00200 0.00024 0.00169 0.00496 Eigenvalues --- 0.00539 0.00852 0.00934 0.01195 0.01317 Eigenvalues --- 0.01484 0.01671 0.01720 0.01893 0.02145 Eigenvalues --- 0.02157 0.02259 0.02445 0.02557 0.03191 Eigenvalues --- 0.03249 0.03338 0.03541 0.03958 0.04025 Eigenvalues --- 0.04884 0.05275 0.06132 0.06503 0.06662 Eigenvalues --- 0.06799 0.09036 0.09599 0.10089 0.10369 Eigenvalues --- 0.10485 0.13090 0.14279 0.15457 0.18271 Eigenvalues --- 0.24351 0.24871 0.25847 0.27151 0.27683 Eigenvalues --- 0.28936 0.30141 0.31094 0.32194 0.32287 Eigenvalues --- 0.32860 0.33055 0.35923 0.36590 0.36819 Eigenvalues --- 0.37990 0.38081 0.41192 0.42921 0.55544 Eigenvalues --- 0.64669 1.18815 1.19438 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R5 R19 1 0.48277 0.41935 0.31368 0.28413 0.23720 R9 A16 D40 D44 D48 1 0.21476 -0.14609 -0.14394 -0.12510 -0.10845 RFO step: Lambda0=3.910202477D-02 Lambda=-6.41339620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.02705067 RMS(Int)= 0.00070175 Iteration 2 RMS(Cart)= 0.00067024 RMS(Int)= 0.00040879 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00040879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80014 -0.02310 0.00000 -0.04170 -0.04120 2.75894 R2 2.55270 0.00982 0.00000 0.01395 0.01445 2.56715 R3 2.06842 0.00053 0.00000 0.00261 0.00261 2.07103 R4 4.31723 -0.02867 0.00000 0.16094 0.16041 4.47763 R5 5.33732 -0.02285 0.00000 0.10598 0.10608 5.44340 R6 2.11027 0.00355 0.00000 -0.00387 -0.00383 2.10643 R7 2.87576 -0.01674 0.00000 -0.02202 -0.02160 2.85416 R8 2.80565 -0.02657 0.00000 -0.03380 -0.03387 2.77178 R9 5.22212 -0.01371 0.00000 0.02334 0.02256 5.24468 R10 4.10632 -0.04077 0.00000 -0.01201 -0.01150 4.09482 R11 2.10881 -0.00413 0.00000 -0.00310 -0.00325 2.10556 R12 2.88111 -0.01809 0.00000 -0.01573 -0.01590 2.86521 R13 2.06792 0.00034 0.00000 0.00212 0.00212 2.07003 R14 2.11330 0.00290 0.00000 -0.00708 -0.00723 2.10606 R15 2.86742 -0.02407 0.00000 -0.05291 -0.05316 2.81427 R16 5.42908 -0.02095 0.00000 0.12962 0.12973 5.55881 R17 2.83986 -0.01325 0.00000 -0.01403 -0.01388 2.82598 R18 2.10804 -0.01052 0.00000 -0.00875 -0.00875 2.09929 R19 4.85631 -0.01690 0.00000 -0.01782 -0.01770 4.83862 R20 2.84759 -0.01159 0.00000 -0.00505 -0.00514 2.84245 R21 2.11817 -0.00028 0.00000 0.00040 0.00040 2.11857 R22 2.11707 0.00014 0.00000 0.00199 0.00199 2.11907 R23 2.88318 0.00043 0.00000 0.00017 0.00050 2.88368 R24 2.11849 -0.00022 0.00000 0.00080 0.00080 2.11930 R25 2.11771 0.00034 0.00000 0.00276 0.00276 2.12047 R26 2.30604 0.00278 0.00000 0.00063 0.00063 2.30667 R27 2.64860 -0.00314 0.00000 0.00650 0.00649 2.65509 R28 2.30603 0.00167 0.00000 0.00044 0.00044 2.30647 R29 2.64427 -0.00219 0.00000 0.00136 0.00120 2.64547 A1 2.00604 0.00344 0.00000 0.01243 0.01244 2.01848 A2 2.09006 -0.00176 0.00000 0.00266 0.00261 2.09268 A3 2.18708 -0.00168 0.00000 -0.01508 -0.01511 2.17197 A4 1.81325 -0.00689 0.00000 -0.04329 -0.04269 1.77056 A5 1.66995 -0.00718 0.00000 -0.03656 -0.03613 1.63382 A6 1.99014 0.00092 0.00000 0.02565 0.02415 2.01429 A7 1.91182 0.00641 0.00000 0.03736 0.03543 1.94726 A8 1.85080 -0.00645 0.00000 -0.04198 -0.04140 1.80940 A9 1.67865 -0.00002 0.00000 -0.00788 -0.00759 1.67106 A10 2.23639 -0.00438 0.00000 -0.04883 -0.04835 2.18804 A11 1.95867 0.00261 0.00000 0.02334 0.02191 1.98059 A12 1.62772 -0.00810 0.00000 -0.01146 -0.01127 1.61645 A13 1.93908 -0.01149 0.00000 -0.02350 -0.02311 1.91598 A14 1.97694 0.00075 0.00000 0.00971 0.00957 1.98651 A15 1.90571 0.00962 0.00000 0.02859 0.02758 1.93329 A16 2.28097 0.00781 0.00000 -0.01975 -0.01995 2.26101 A17 1.68093 -0.00890 0.00000 -0.01082 -0.01060 1.67034 A18 1.98945 -0.01155 0.00000 -0.02444 -0.02401 1.96544 A19 1.94505 -0.00064 0.00000 0.00798 0.00767 1.95273 A20 2.00456 0.00079 0.00000 0.01176 0.01124 2.01580 A21 2.18816 0.00008 0.00000 -0.01444 -0.01421 2.17396 A22 2.09046 -0.00087 0.00000 0.00272 0.00295 2.09341 A23 1.06678 0.00470 0.00000 -0.00747 -0.00791 1.05887 A24 1.96583 -0.00634 0.00000 -0.02021 -0.02069 1.94514 A25 1.90180 -0.00731 0.00000 -0.02556 -0.02548 1.87633 A26 2.26052 0.00107 0.00000 -0.00424 -0.00440 2.25611 A27 1.43929 0.00654 0.00000 -0.01586 -0.01616 1.42313 A28 2.09721 -0.00298 0.00000 -0.01722 -0.01730 2.07991 A29 1.97065 0.00328 0.00000 0.03010 0.02977 2.00042 A30 1.63290 -0.00074 0.00000 -0.01853 -0.01822 1.61468 A31 1.92254 0.00193 0.00000 0.02557 0.02437 1.94691 A32 2.33785 -0.00453 0.00000 -0.02852 -0.02888 2.30897 A33 1.83235 0.00700 0.00000 0.01384 0.01353 1.84588 A34 1.73895 -0.00737 0.00000 -0.01738 -0.01755 1.72140 A35 2.06067 -0.00884 0.00000 -0.03685 -0.03721 2.02346 A36 1.99977 -0.00831 0.00000 -0.03690 -0.03716 1.96261 A37 1.95974 -0.00135 0.00000 0.01960 0.01962 1.97936 A38 2.10880 0.01570 0.00000 0.03078 0.03084 2.13964 A39 1.82321 -0.00092 0.00000 0.00570 0.00604 1.82925 A40 1.81462 -0.00940 0.00000 -0.04443 -0.04443 1.77019 A41 1.92626 0.00576 0.00000 0.02688 0.02560 1.95186 A42 1.82476 -0.00998 0.00000 -0.03873 -0.03878 1.78598 A43 1.91031 0.00116 0.00000 0.00151 0.00173 1.91204 A44 1.89526 -0.00357 0.00000 -0.00719 -0.00707 1.88819 A45 1.93223 0.00220 0.00000 0.01162 0.01102 1.94325 A46 1.87771 0.00058 0.00000 -0.00038 -0.00048 1.87723 A47 1.92664 -0.00012 0.00000 -0.00024 0.00005 1.92669 A48 1.92059 -0.00036 0.00000 -0.00578 -0.00574 1.91485 A49 1.92984 0.00208 0.00000 0.00945 0.00947 1.93931 A50 1.90921 -0.00096 0.00000 0.00174 0.00160 1.91082 A51 1.89852 -0.00114 0.00000 -0.00570 -0.00560 1.89292 A52 1.92894 0.00194 0.00000 0.00145 0.00159 1.93053 A53 1.91925 -0.00251 0.00000 -0.00611 -0.00629 1.91296 A54 1.87706 0.00049 0.00000 -0.00125 -0.00124 1.87582 A55 2.33405 0.00200 0.00000 0.00872 0.00860 2.34265 A56 1.93004 -0.00215 0.00000 -0.00777 -0.00756 1.92249 A57 2.01903 0.00017 0.00000 -0.00087 -0.00099 2.01804 A58 2.32822 -0.00089 0.00000 0.00262 0.00269 2.33090 A59 1.93385 0.00213 0.00000 -0.00506 -0.00520 1.92866 A60 2.02098 -0.00127 0.00000 0.00245 0.00252 2.02350 A61 1.90499 -0.00608 0.00000 -0.00681 -0.00695 1.89804 D1 -1.01422 -0.00191 0.00000 0.00092 0.00082 -1.01340 D2 -1.38051 -0.00372 0.00000 0.00791 0.00764 -1.37287 D3 -3.11482 -0.00049 0.00000 0.02929 0.02967 -3.08515 D4 0.95705 -0.00997 0.00000 -0.05254 -0.05343 0.90362 D5 2.12888 -0.00031 0.00000 -0.01165 -0.01168 2.11720 D6 1.76259 -0.00211 0.00000 -0.00466 -0.00487 1.75773 D7 0.02828 0.00111 0.00000 0.01672 0.01716 0.04545 D8 -2.18304 -0.00836 0.00000 -0.06511 -0.06593 -2.24897 D9 0.00246 -0.00178 0.00000 0.00383 0.00356 0.00602 D10 -3.13579 0.00064 0.00000 -0.00708 -0.00693 3.14047 D11 -3.14074 -0.00349 0.00000 0.01723 0.01672 -3.12402 D12 0.00420 -0.00106 0.00000 0.00632 0.00624 0.01044 D13 0.97360 0.00030 0.00000 0.00236 0.00265 0.97625 D14 0.94888 0.00046 0.00000 0.00408 0.00432 0.95319 D15 2.97474 0.00074 0.00000 -0.00688 -0.00634 2.96840 D16 -1.04126 -0.00122 0.00000 -0.00331 -0.00364 -1.04489 D17 -1.06598 -0.00106 0.00000 -0.00159 -0.00197 -1.06795 D18 0.95989 -0.00077 0.00000 -0.01255 -0.01263 0.94726 D19 -0.91241 0.00997 0.00000 0.05311 0.05399 -0.85842 D20 -3.04065 0.00684 0.00000 0.04400 0.04470 -2.99595 D21 1.19684 0.00744 0.00000 0.04777 0.04847 1.24531 D22 1.03431 0.00172 0.00000 -0.00078 -0.00067 1.03364 D23 -1.09393 -0.00141 0.00000 -0.00988 -0.00997 -1.10389 D24 -3.13963 -0.00081 0.00000 -0.00611 -0.00619 3.13737 D25 1.08323 0.00269 0.00000 0.00107 0.00131 1.08454 D26 -1.04500 -0.00045 0.00000 -0.00803 -0.00799 -1.05299 D27 -3.09071 0.00015 0.00000 -0.00426 -0.00421 -3.09492 D28 -3.14143 0.00169 0.00000 -0.02822 -0.02845 3.11330 D29 1.01352 -0.00144 0.00000 -0.03733 -0.03775 0.97577 D30 -1.03218 -0.00084 0.00000 -0.03356 -0.03397 -1.06615 D31 0.74835 0.00062 0.00000 0.03505 0.03535 0.78370 D32 -2.39638 -0.00166 0.00000 0.04526 0.04528 -2.35111 D33 1.24964 -0.00409 0.00000 0.02032 0.02060 1.27025 D34 -1.89509 -0.00636 0.00000 0.03053 0.03053 -1.86456 D35 -3.13784 0.00491 0.00000 0.00831 0.00847 -3.12937 D36 0.00061 0.00264 0.00000 0.01853 0.01840 0.01900 D37 -0.95928 0.01199 0.00000 0.04766 0.04814 -0.91113 D38 2.17917 0.00971 0.00000 0.05787 0.05807 2.23724 D39 -0.93234 -0.00428 0.00000 -0.01276 -0.01226 -0.94460 D40 0.62019 0.00064 0.00000 -0.04995 -0.04914 0.57105 D41 -0.92265 -0.00365 0.00000 -0.01326 -0.01273 -0.93538 D42 -2.61212 0.00098 0.00000 0.01481 0.01513 -2.59699 D43 -3.11072 -0.00178 0.00000 -0.00147 -0.00147 -3.11219 D44 -1.55818 0.00313 0.00000 -0.03866 -0.03835 -1.59653 D45 -3.10103 -0.00116 0.00000 -0.00197 -0.00194 -3.10297 D46 1.49269 0.00347 0.00000 0.02610 0.02592 1.51861 D47 0.98274 0.00344 0.00000 0.01348 0.01312 0.99586 D48 2.53528 0.00836 0.00000 -0.02371 -0.02376 2.51152 D49 0.99243 0.00407 0.00000 0.01298 0.01265 1.00508 D50 -0.69703 0.00869 0.00000 0.04105 0.04051 -0.65653 D51 1.00222 0.00687 0.00000 0.02932 0.02833 1.03056 D52 -2.96567 -0.00335 0.00000 -0.01131 -0.01065 -2.97632 D53 -3.11901 0.00176 0.00000 0.03013 0.02912 -3.08989 D54 -0.80372 -0.00846 0.00000 -0.01050 -0.00987 -0.81359 D55 3.04675 -0.00851 0.00000 -0.03455 -0.03483 3.01192 D56 -1.19120 -0.00920 0.00000 -0.03825 -0.03846 -1.22965 D57 0.91909 -0.01057 0.00000 -0.04282 -0.04333 0.87576 D58 1.37669 0.00196 0.00000 -0.02257 -0.02261 1.35408 D59 -2.86125 0.00127 0.00000 -0.02627 -0.02624 -2.88749 D60 -0.75096 -0.00010 0.00000 -0.03084 -0.03111 -0.78208 D61 0.86690 0.00757 0.00000 -0.00807 -0.00811 0.85879 D62 2.91214 0.00689 0.00000 -0.01177 -0.01174 2.90041 D63 -1.26075 0.00551 0.00000 -0.01634 -0.01661 -1.27737 D64 -1.03938 -0.00092 0.00000 0.00472 0.00482 -1.03456 D65 1.00586 -0.00160 0.00000 0.00102 0.00120 1.00706 D66 3.11615 -0.00298 0.00000 -0.00355 -0.00368 3.11247 D67 -2.12421 0.00208 0.00000 0.01672 0.01657 -2.10764 D68 0.02700 0.00087 0.00000 -0.00178 -0.00174 0.02526 D69 2.07135 -0.00357 0.00000 -0.02953 -0.02951 2.04184 D70 -0.00285 0.00126 0.00000 -0.00702 -0.00758 -0.01043 D71 2.14836 0.00005 0.00000 -0.02553 -0.02588 2.12247 D72 -2.09047 -0.00439 0.00000 -0.05328 -0.05365 -2.14413 D73 -2.09837 0.00283 0.00000 0.01416 0.01416 -2.08421 D74 0.05283 0.00161 0.00000 -0.00434 -0.00415 0.04869 D75 2.09719 -0.00283 0.00000 -0.03209 -0.03192 2.06527 D76 2.09194 0.00993 0.00000 0.04969 0.04975 2.14168 D77 -2.04004 0.00872 0.00000 0.03119 0.03144 -2.00860 D78 0.00431 0.00428 0.00000 0.00344 0.00367 0.00798 D79 1.02633 0.00157 0.00000 0.01605 0.01616 1.04249 D80 -2.12772 0.00363 0.00000 0.02441 0.02461 -2.10311 D81 2.19548 0.00311 0.00000 -0.00723 -0.00706 2.18842 D82 -0.95857 0.00518 0.00000 0.00113 0.00140 -0.95717 D83 -1.02063 0.00340 0.00000 0.04495 0.04544 -0.97518 D84 2.10851 0.00547 0.00000 0.05331 0.05389 2.16241 D85 3.13609 -0.00576 0.00000 -0.01320 -0.01368 3.12242 D86 -0.01795 -0.00369 0.00000 -0.00484 -0.00523 -0.02318 D87 0.67989 0.00013 0.00000 0.02358 0.02356 0.70346 D88 -2.47416 0.00220 0.00000 0.03194 0.03202 -2.44214 D89 -1.35400 0.00863 0.00000 0.02318 0.02306 -1.33094 D90 1.80664 0.01105 0.00000 0.02262 0.02236 1.82900 D91 3.13308 -0.00610 0.00000 -0.00047 -0.00030 3.13278 D92 0.01053 -0.00368 0.00000 -0.00102 -0.00100 0.00953 D93 1.02305 -0.00697 0.00000 -0.04115 -0.04177 0.98127 D94 -2.09950 -0.00455 0.00000 -0.04170 -0.04247 -2.14197 D95 -0.91860 0.00636 0.00000 0.01780 0.01809 -0.90050 D96 2.24204 0.00878 0.00000 0.01724 0.01740 2.25944 D97 -0.00537 0.00168 0.00000 -0.00826 -0.00806 -0.01343 D98 2.11123 0.00315 0.00000 0.00120 0.00142 2.11265 D99 -2.10224 0.00339 0.00000 -0.00326 -0.00304 -2.10528 D100 -2.12341 -0.00117 0.00000 -0.01773 -0.01771 -2.14112 D101 -0.00681 0.00030 0.00000 -0.00828 -0.00822 -0.01504 D102 2.06290 0.00054 0.00000 -0.01273 -0.01269 2.05022 D103 2.08984 -0.00159 0.00000 -0.01353 -0.01359 2.07624 D104 -2.07675 -0.00013 0.00000 -0.00407 -0.00411 -2.08086 D105 -0.00703 0.00011 0.00000 -0.00852 -0.00857 -0.01561 D106 0.02521 0.00129 0.00000 0.00412 0.00447 0.02968 D107 -3.12637 0.00296 0.00000 0.01091 0.01128 -3.11509 D108 -0.02230 0.00156 0.00000 -0.00186 -0.00211 -0.02441 D109 3.13467 0.00352 0.00000 -0.00233 -0.00269 3.13198 Item Value Threshold Converged? Maximum Force 0.040773 0.000450 NO RMS Force 0.007491 0.000300 NO Maximum Displacement 0.126625 0.001800 NO RMS Displacement 0.027017 0.001200 NO Predicted change in Energy=-7.419500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370792 -0.696587 -0.632911 2 6 0 -1.254325 -1.348242 0.045580 3 6 0 -1.167739 1.271661 -0.007651 4 6 0 -2.331502 0.661073 -0.658979 5 1 0 -3.162647 -1.302652 -1.087602 6 1 0 -3.090842 1.295778 -1.128538 7 6 0 0.592474 -0.520944 -1.187002 8 1 0 0.535615 -1.011583 -2.186055 9 6 0 0.597927 0.967769 -1.226450 10 1 0 0.554660 1.382148 -2.256258 11 1 0 -1.169964 2.385546 -0.034580 12 1 0 -1.261228 -2.462504 0.015962 13 6 0 -1.000951 0.740812 1.402756 14 1 0 -0.035143 1.114254 1.832435 15 1 0 -1.832761 1.152299 2.032217 16 6 0 -1.040682 -0.784398 1.430358 17 1 0 -0.089922 -1.196389 1.859365 18 1 0 -1.883218 -1.127248 2.087401 19 6 0 1.835034 -0.912395 -0.452724 20 6 0 1.862133 1.366559 -0.515637 21 8 0 2.325560 -1.978631 -0.117339 22 8 0 2.379594 2.441944 -0.259754 23 8 0 2.566831 0.232416 -0.095034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459967 0.000000 3 C 2.390038 2.621874 0.000000 4 C 1.358478 2.386223 1.466762 0.000000 5 H 1.095944 2.219881 3.431186 2.175025 0.000000 6 H 2.175692 3.426688 2.226048 1.095414 2.599744 7 C 3.019737 2.369462 2.775365 3.197750 3.836910 8 H 3.310389 2.880524 3.586093 3.653779 3.868909 9 C 3.454803 3.226888 2.166887 2.999607 4.394998 10 H 3.938865 4.003238 2.834625 3.376564 4.732048 11 H 3.361477 3.735602 1.114213 2.170911 4.322320 12 H 2.184177 1.114676 3.735409 3.370128 2.485659 13 C 2.843681 2.504052 1.516202 2.455092 3.879505 14 H 3.848679 3.277674 2.166442 3.418447 4.914197 15 H 3.287973 3.245616 2.148852 2.780753 4.186724 16 C 2.456417 1.510356 2.512248 2.849725 3.333383 17 H 3.415203 2.160720 3.276997 3.849273 4.258819 18 H 2.797016 2.147878 3.264341 3.307817 3.427587 19 C 4.215212 3.159496 3.739631 4.458516 5.052938 20 C 4.710411 4.171022 3.073627 4.254978 5.718413 21 O 4.895424 3.638614 4.772795 5.380487 5.614158 22 O 5.705768 5.259669 3.743888 5.052259 6.739716 23 O 5.052968 4.137571 3.877459 4.949288 6.014029 6 7 8 9 10 6 H 0.000000 7 C 4.107397 0.000000 8 H 4.426448 1.114481 0.000000 9 C 3.704618 1.489246 2.200582 0.000000 10 H 3.816923 2.183230 2.394836 1.110895 0.000000 11 H 2.464571 3.589143 4.367875 2.560486 2.986134 12 H 4.333826 2.941596 3.191033 4.094731 4.820973 13 C 3.329126 3.292094 4.279193 3.085554 4.027359 14 H 4.258827 3.490670 4.581835 3.127141 4.139692 15 H 3.404956 4.364044 5.299568 4.069547 4.913618 16 C 3.883070 3.096317 3.951553 3.579631 4.564009 17 H 4.913652 3.194095 4.097667 3.831314 4.899254 18 H 4.203769 4.149503 4.911879 4.639697 5.577427 19 C 5.440313 1.495445 2.168586 2.379937 3.187008 20 C 4.991254 2.371799 3.194606 1.504162 2.177037 21 O 6.409500 2.504520 2.901495 3.591117 4.359576 22 O 5.656338 3.582219 4.363227 2.506398 2.905096 23 O 5.848772 2.378662 3.169503 2.386929 3.168850 11 12 13 14 15 11 H 0.000000 12 H 4.849172 0.000000 13 C 2.190810 3.500311 0.000000 14 H 2.527795 4.194766 1.121101 0.000000 15 H 2.496367 4.178366 1.121362 1.809086 0.000000 16 C 3.494468 2.205719 1.525977 2.185785 2.177251 17 H 4.193301 2.524508 2.188884 2.311449 2.929795 18 H 4.165484 2.541779 2.176416 2.916286 2.280774 19 C 4.481214 3.494187 3.770771 3.581455 4.887803 20 C 3.234713 4.969880 3.502719 3.029316 4.493297 21 O 5.592100 3.621733 4.557602 4.352066 5.631603 22 O 3.557141 6.114345 4.133506 3.459909 4.965910 23 O 4.313151 4.682836 3.902680 3.356046 4.972706 16 17 18 19 20 16 C 0.000000 17 H 1.121484 0.000000 18 H 1.122105 1.809058 0.000000 19 C 3.439786 3.021898 4.508192 0.000000 20 C 4.103638 4.002481 5.198321 2.279983 0.000000 21 O 3.892704 3.217735 4.826960 1.220639 3.400545 22 O 4.996404 4.881255 6.034885 3.403730 1.220531 23 O 4.046589 3.594370 5.139518 1.405013 1.399924 21 22 23 21 O 0.000000 22 O 4.423199 0.000000 23 O 2.224284 2.223558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605639 0.367117 -0.835918 2 6 0 1.686472 1.222032 -0.090427 3 6 0 1.214197 -1.351951 0.070159 4 6 0 2.366565 -0.967511 -0.751817 5 1 0 3.416046 0.816006 -1.421437 6 1 0 2.962898 -1.738326 -1.251979 7 6 0 -0.396804 0.615214 -1.042310 8 1 0 -0.390962 1.030258 -2.076607 9 6 0 -0.623327 -0.854673 -0.965030 10 1 0 -0.766106 -1.332033 -1.957920 11 1 0 1.051213 -2.452563 0.129844 12 1 0 1.851608 2.318208 -0.207179 13 6 0 1.298829 -0.717843 1.444791 14 1 0 0.348391 -0.912104 2.006750 15 1 0 2.132205 -1.213436 2.008107 16 6 0 1.562876 0.782069 1.349132 17 1 0 0.741292 1.360147 1.847683 18 1 0 2.519772 1.030510 1.879931 19 6 0 -1.470828 1.236191 -0.207317 20 6 0 -1.836313 -1.011218 -0.089437 21 8 0 -1.756783 2.383307 0.096517 22 8 0 -2.469645 -1.977082 0.305143 23 8 0 -2.312347 0.240871 0.317321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478540 0.7125144 0.5744267 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 456.1364673348 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=899243. SCF Done: E(RAM1) = 0.229785256268E-01 A.U. after 14 cycles Convg = 0.8164D-08 -V/T = 1.0005 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 0.025235379 -0.009191150 0.002268462 2 6 -0.005508027 0.010871247 -0.007079144 3 6 -0.001000528 0.021245145 -0.011607033 4 6 0.026817992 0.005980300 0.000569484 5 1 0.001460491 -0.000143770 -0.003390594 6 1 0.001590747 0.000121886 -0.003063615 7 6 -0.011075967 0.005346799 0.006849047 8 1 -0.015164091 -0.004223773 0.013678746 9 6 -0.026922387 -0.042367334 0.026056405 10 1 -0.017734739 0.008824813 0.012628247 11 1 0.007393930 -0.005197515 -0.004366224 12 1 0.013585012 0.008977604 -0.008268983 13 6 0.017469964 -0.005744383 -0.017137729 14 1 -0.000117903 -0.000579140 0.000333363 15 1 -0.000330431 0.001470825 -0.001090932 16 6 0.015132564 0.003012997 -0.016071246 17 1 0.000051747 0.000720063 0.000301632 18 1 -0.000279038 -0.001652263 -0.000708691 19 6 -0.016234698 -0.001014581 0.002981394 20 6 -0.016865956 0.003249780 0.005415050 21 8 0.001513703 -0.001380133 0.000513302 22 8 0.000809864 0.000934635 -0.000204860 23 8 0.000172370 0.000737950 0.001393918 ------------------------------------------------------------------- Cartesian Forces: Max 0.042367334 RMS 0.011327456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035214376 RMS 0.006370628 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 --- -0.02500 -0.00067 0.00029 0.00169 0.00497 Eigenvalues --- 0.00541 0.00852 0.00933 0.01202 0.01315 Eigenvalues --- 0.01486 0.01688 0.01722 0.01919 0.02146 Eigenvalues --- 0.02154 0.02257 0.02440 0.02553 0.03188 Eigenvalues --- 0.03250 0.03340 0.03541 0.03939 0.03995 Eigenvalues --- 0.04862 0.05264 0.06097 0.06496 0.06655 Eigenvalues --- 0.06776 0.09034 0.09578 0.10083 0.10351 Eigenvalues --- 0.10477 0.13091 0.14272 0.15437 0.18267 Eigenvalues --- 0.24340 0.24853 0.25842 0.27111 0.27652 Eigenvalues --- 0.28932 0.30138 0.31085 0.32194 0.32286 Eigenvalues --- 0.32859 0.33018 0.35919 0.36588 0.36809 Eigenvalues --- 0.37977 0.38079 0.41189 0.42874 0.55530 Eigenvalues --- 0.64517 1.18815 1.19436 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R5 R19 1 0.44383 0.44117 0.32871 0.29068 0.20751 R9 D40 A16 D44 D48 1 0.20051 -0.14353 -0.13989 -0.12438 -0.10737 RFO step: Lambda0=2.519872757D-02 Lambda=-5.71733553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.03172588 RMS(Int)= 0.00082464 Iteration 2 RMS(Cart)= 0.00078675 RMS(Int)= 0.00047210 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00047210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75894 -0.01866 0.00000 -0.04369 -0.04306 2.71588 R2 2.56715 0.00968 0.00000 0.01835 0.01904 2.58619 R3 2.07103 0.00043 0.00000 0.00238 0.00238 2.07342 R4 4.47763 -0.02408 0.00000 0.15328 0.15267 4.63030 R5 5.44340 -0.02009 0.00000 0.09468 0.09479 5.53819 R6 2.10643 0.00262 0.00000 -0.00530 -0.00524 2.10120 R7 2.85416 -0.01201 0.00000 -0.01765 -0.01718 2.83697 R8 2.77178 -0.02102 0.00000 -0.03325 -0.03327 2.73851 R9 5.24468 -0.01153 0.00000 0.00460 0.00354 5.24822 R10 4.09482 -0.03521 0.00000 -0.05143 -0.05084 4.04399 R11 2.10556 -0.00312 0.00000 -0.00211 -0.00232 2.10324 R12 2.86521 -0.01298 0.00000 -0.01120 -0.01146 2.85375 R13 2.07003 0.00028 0.00000 0.00194 0.00194 2.07197 R14 2.10606 0.00208 0.00000 -0.00916 -0.00936 2.09671 R15 2.81427 -0.01825 0.00000 -0.04534 -0.04535 2.76891 R16 5.55881 -0.01815 0.00000 0.12136 0.12150 5.68031 R17 2.82598 -0.00962 0.00000 -0.01313 -0.01294 2.81304 R18 2.09929 -0.00772 0.00000 -0.00720 -0.00720 2.09209 R19 4.83862 -0.01508 0.00000 -0.04472 -0.04454 4.79408 R20 2.84245 -0.00816 0.00000 -0.00211 -0.00222 2.84023 R21 2.11857 -0.00017 0.00000 0.00035 0.00035 2.11892 R22 2.11907 0.00017 0.00000 0.00168 0.00168 2.12074 R23 2.88368 0.00048 0.00000 -0.00019 0.00009 2.88377 R24 2.11930 -0.00011 0.00000 0.00068 0.00068 2.11998 R25 2.12047 0.00030 0.00000 0.00266 0.00266 2.12314 R26 2.30667 0.00195 0.00000 0.00030 0.00030 2.30697 R27 2.65509 -0.00179 0.00000 0.00719 0.00718 2.66227 R28 2.30647 0.00112 0.00000 0.00008 0.00008 2.30655 R29 2.64547 -0.00139 0.00000 0.00012 -0.00008 2.64540 A1 2.01848 0.00275 0.00000 0.01211 0.01213 2.03061 A2 2.09268 -0.00118 0.00000 0.00419 0.00413 2.09681 A3 2.17197 -0.00156 0.00000 -0.01642 -0.01646 2.15551 A4 1.77056 -0.00604 0.00000 -0.04812 -0.04750 1.72306 A5 1.63382 -0.00631 0.00000 -0.04675 -0.04619 1.58763 A6 2.01429 0.00070 0.00000 0.02632 0.02468 2.03897 A7 1.94726 0.00555 0.00000 0.03781 0.03544 1.98270 A8 1.80940 -0.00588 0.00000 -0.04431 -0.04355 1.76585 A9 1.67106 -0.00014 0.00000 -0.00444 -0.00413 1.66693 A10 2.18804 -0.00417 0.00000 -0.04989 -0.04931 2.13873 A11 1.98059 0.00215 0.00000 0.02111 0.01932 1.99991 A12 1.61645 -0.00719 0.00000 -0.01483 -0.01463 1.60182 A13 1.91598 -0.00985 0.00000 -0.02070 -0.02043 1.89555 A14 1.98651 0.00089 0.00000 0.00655 0.00664 1.99315 A15 1.93329 0.00790 0.00000 0.02624 0.02514 1.95843 A16 2.26101 0.00665 0.00000 -0.01183 -0.01217 2.24884 A17 1.67034 -0.00789 0.00000 -0.01015 -0.00974 1.66060 A18 1.96544 -0.00998 0.00000 -0.02516 -0.02461 1.94083 A19 1.95273 -0.00033 0.00000 0.00577 0.00558 1.95831 A20 2.01580 0.00074 0.00000 0.01251 0.01192 2.02772 A21 2.17396 -0.00026 0.00000 -0.01606 -0.01578 2.15818 A22 2.09341 -0.00047 0.00000 0.00349 0.00376 2.09717 A23 1.05887 0.00426 0.00000 -0.00370 -0.00420 1.05467 A24 1.94514 -0.00565 0.00000 -0.02527 -0.02580 1.91934 A25 1.87633 -0.00642 0.00000 -0.02337 -0.02323 1.85310 A26 2.25611 0.00103 0.00000 -0.01646 -0.01624 2.23987 A27 1.42313 0.00574 0.00000 -0.01136 -0.01176 1.41137 A28 2.07991 -0.00308 0.00000 -0.01231 -0.01236 2.06755 A29 2.00042 0.00313 0.00000 0.02876 0.02821 2.02862 A30 1.61468 -0.00090 0.00000 -0.01656 -0.01624 1.59844 A31 1.94691 0.00206 0.00000 0.02981 0.02858 1.97549 A32 2.30897 -0.00419 0.00000 -0.03268 -0.03314 2.27583 A33 1.84588 0.00545 0.00000 0.01219 0.01171 1.85759 A34 1.72140 -0.00631 0.00000 -0.01849 -0.01852 1.70288 A35 2.02346 -0.00847 0.00000 -0.04415 -0.04452 1.97894 A36 1.96261 -0.00771 0.00000 -0.03695 -0.03730 1.92532 A37 1.97936 -0.00039 0.00000 0.02047 0.02051 1.99987 A38 2.13964 0.01381 0.00000 0.03905 0.03916 2.17880 A39 1.82925 -0.00050 0.00000 0.00524 0.00565 1.83490 A40 1.77019 -0.00907 0.00000 -0.05556 -0.05556 1.71463 A41 1.95186 0.00494 0.00000 0.02614 0.02464 1.97651 A42 1.78598 -0.00905 0.00000 -0.03696 -0.03698 1.74900 A43 1.91204 0.00092 0.00000 0.00055 0.00085 1.91290 A44 1.88819 -0.00278 0.00000 -0.00615 -0.00608 1.88211 A45 1.94325 0.00191 0.00000 0.01117 0.01052 1.95377 A46 1.87723 0.00041 0.00000 -0.00002 -0.00013 1.87710 A47 1.92669 -0.00003 0.00000 0.00044 0.00072 1.92742 A48 1.91485 -0.00054 0.00000 -0.00652 -0.00644 1.90841 A49 1.93931 0.00178 0.00000 0.01021 0.01029 1.94960 A50 1.91082 -0.00059 0.00000 0.00251 0.00228 1.91309 A51 1.89292 -0.00106 0.00000 -0.00766 -0.00751 1.88541 A52 1.93053 0.00150 0.00000 0.00135 0.00149 1.93202 A53 1.91296 -0.00206 0.00000 -0.00577 -0.00599 1.90697 A54 1.87582 0.00033 0.00000 -0.00123 -0.00121 1.87461 A55 2.34265 0.00174 0.00000 0.00861 0.00845 2.35110 A56 1.92249 -0.00185 0.00000 -0.00699 -0.00669 1.91580 A57 2.01804 0.00012 0.00000 -0.00160 -0.00176 2.01628 A58 2.33090 -0.00053 0.00000 0.00203 0.00210 2.33300 A59 1.92866 0.00127 0.00000 -0.00562 -0.00577 1.92289 A60 2.02350 -0.00077 0.00000 0.00358 0.00365 2.02715 A61 1.89804 -0.00441 0.00000 -0.00503 -0.00515 1.89289 D1 -1.01340 -0.00181 0.00000 0.00052 0.00047 -1.01292 D2 -1.37287 -0.00336 0.00000 0.00862 0.00826 -1.36461 D3 -3.08515 -0.00021 0.00000 0.03297 0.03340 -3.05176 D4 0.90362 -0.00946 0.00000 -0.05990 -0.06088 0.84274 D5 2.11720 -0.00063 0.00000 -0.01190 -0.01187 2.10533 D6 1.75773 -0.00218 0.00000 -0.00380 -0.00408 1.75365 D7 0.04545 0.00096 0.00000 0.02054 0.02105 0.06650 D8 -2.24897 -0.00829 0.00000 -0.07232 -0.07322 -2.32219 D9 0.00602 -0.00131 0.00000 0.00576 0.00547 0.01149 D10 3.14047 0.00039 0.00000 -0.00416 -0.00399 3.13649 D11 -3.12402 -0.00255 0.00000 0.01866 0.01812 -3.10590 D12 0.01044 -0.00085 0.00000 0.00874 0.00866 0.01910 D13 0.97625 0.00056 0.00000 0.00498 0.00538 0.98163 D14 0.95319 0.00070 0.00000 0.01415 0.01435 0.96755 D15 2.96840 0.00046 0.00000 0.00155 0.00204 2.97044 D16 -1.04489 -0.00122 0.00000 -0.00314 -0.00342 -1.04831 D17 -1.06795 -0.00108 0.00000 0.00603 0.00555 -1.06240 D18 0.94726 -0.00132 0.00000 -0.00657 -0.00676 0.94050 D19 -0.85842 0.00925 0.00000 0.06091 0.06185 -0.79657 D20 -2.99595 0.00658 0.00000 0.05070 0.05143 -2.94452 D21 1.24531 0.00711 0.00000 0.05512 0.05587 1.30118 D22 1.03364 0.00158 0.00000 -0.00148 -0.00153 1.03211 D23 -1.10389 -0.00110 0.00000 -0.01169 -0.01194 -1.11583 D24 3.13737 -0.00056 0.00000 -0.00726 -0.00750 3.12986 D25 1.08454 0.00249 0.00000 -0.00549 -0.00504 1.07950 D26 -1.05299 -0.00018 0.00000 -0.01570 -0.01545 -1.06845 D27 -3.09492 0.00035 0.00000 -0.01127 -0.01101 -3.10593 D28 3.11330 0.00097 0.00000 -0.03247 -0.03270 3.08060 D29 0.97577 -0.00170 0.00000 -0.04268 -0.04311 0.93266 D30 -1.06615 -0.00117 0.00000 -0.03826 -0.03867 -1.10483 D31 0.78370 0.00043 0.00000 0.03580 0.03620 0.81990 D32 -2.35111 -0.00118 0.00000 0.04532 0.04539 -2.30571 D33 1.27025 -0.00330 0.00000 0.02147 0.02178 1.29202 D34 -1.86456 -0.00491 0.00000 0.03098 0.03097 -1.83359 D35 -3.12937 0.00405 0.00000 0.01480 0.01506 -3.11431 D36 0.01900 0.00243 0.00000 0.02432 0.02426 0.04326 D37 -0.91113 0.01095 0.00000 0.05001 0.05043 -0.86070 D38 2.23724 0.00934 0.00000 0.05952 0.05963 2.29687 D39 -0.94460 -0.00350 0.00000 -0.01269 -0.01217 -0.95677 D40 0.57105 0.00034 0.00000 -0.04179 -0.04076 0.53029 D41 -0.93538 -0.00303 0.00000 -0.01405 -0.01354 -0.94892 D42 -2.59699 0.00078 0.00000 0.01220 0.01266 -2.58432 D43 -3.11219 -0.00147 0.00000 0.00045 0.00036 -3.11183 D44 -1.59653 0.00237 0.00000 -0.02864 -0.02824 -1.62477 D45 -3.10297 -0.00100 0.00000 -0.00090 -0.00101 -3.10398 D46 1.51861 0.00281 0.00000 0.02535 0.02519 1.54380 D47 0.99586 0.00288 0.00000 0.01103 0.01067 1.00653 D48 2.51152 0.00672 0.00000 -0.01806 -0.01792 2.49359 D49 1.00508 0.00335 0.00000 0.00968 0.00930 1.01438 D50 -0.65653 0.00716 0.00000 0.03593 0.03550 -0.62102 D51 1.03056 0.00597 0.00000 0.03720 0.03614 1.06670 D52 -2.97632 -0.00253 0.00000 -0.00332 -0.00244 -2.97877 D53 -3.08989 0.00177 0.00000 0.03789 0.03666 -3.05323 D54 -0.81359 -0.00673 0.00000 -0.00263 -0.00193 -0.81552 D55 3.01192 -0.00795 0.00000 -0.03593 -0.03617 2.97575 D56 -1.22965 -0.00852 0.00000 -0.03913 -0.03929 -1.26894 D57 0.87576 -0.00983 0.00000 -0.04433 -0.04480 0.83096 D58 1.35408 0.00182 0.00000 -0.01949 -0.01959 1.33449 D59 -2.88749 0.00125 0.00000 -0.02269 -0.02271 -2.91020 D60 -0.78208 -0.00005 0.00000 -0.02789 -0.02822 -0.81030 D61 0.85879 0.00626 0.00000 -0.01022 -0.01014 0.84865 D62 2.90041 0.00569 0.00000 -0.01341 -0.01326 2.88715 D63 -1.27737 0.00439 0.00000 -0.01862 -0.01877 -1.29613 D64 -1.03456 -0.00064 0.00000 -0.00132 -0.00124 -1.03580 D65 1.00706 -0.00120 0.00000 -0.00452 -0.00436 1.00269 D66 3.11247 -0.00251 0.00000 -0.00972 -0.00987 3.10260 D67 -2.10764 0.00210 0.00000 0.01230 0.01211 -2.09553 D68 0.02526 0.00075 0.00000 -0.01420 -0.01431 0.01095 D69 2.04184 -0.00343 0.00000 -0.03558 -0.03554 2.00630 D70 -0.01043 0.00085 0.00000 -0.01926 -0.01996 -0.03039 D71 2.12247 -0.00051 0.00000 -0.04575 -0.04638 2.07609 D72 -2.14413 -0.00469 0.00000 -0.06714 -0.06761 -2.21174 D73 -2.08421 0.00263 0.00000 0.00514 0.00531 -2.07890 D74 0.04869 0.00127 0.00000 -0.02136 -0.02111 0.02758 D75 2.06527 -0.00291 0.00000 -0.04274 -0.04234 2.02293 D76 2.14168 0.00947 0.00000 0.04597 0.04593 2.18762 D77 -2.00860 0.00811 0.00000 0.01948 0.01951 -1.98909 D78 0.00798 0.00393 0.00000 -0.00191 -0.00172 0.00627 D79 1.04249 0.00151 0.00000 0.02343 0.02359 1.06609 D80 -2.10311 0.00340 0.00000 0.03190 0.03215 -2.07095 D81 2.18842 0.00310 0.00000 0.00704 0.00699 2.19541 D82 -0.95717 0.00499 0.00000 0.01552 0.01555 -0.94163 D83 -0.97518 0.00347 0.00000 0.05142 0.05202 -0.92316 D84 2.16241 0.00536 0.00000 0.05990 0.06058 2.22299 D85 3.12242 -0.00543 0.00000 -0.01127 -0.01171 3.11070 D86 -0.02318 -0.00354 0.00000 -0.00279 -0.00316 -0.02634 D87 0.70346 0.00028 0.00000 0.03151 0.03153 0.73499 D88 -2.44214 0.00216 0.00000 0.03999 0.04009 -2.40205 D89 -1.33094 0.00747 0.00000 0.03410 0.03402 -1.29692 D90 1.82900 0.00932 0.00000 0.03521 0.03500 1.86401 D91 3.13278 -0.00504 0.00000 0.00512 0.00528 3.13805 D92 0.00953 -0.00319 0.00000 0.00623 0.00626 0.01579 D93 0.98127 -0.00710 0.00000 -0.03848 -0.03914 0.94213 D94 -2.14197 -0.00525 0.00000 -0.03736 -0.03816 -2.18013 D95 -0.90050 0.00587 0.00000 0.03339 0.03372 -0.86679 D96 2.25944 0.00772 0.00000 0.03450 0.03470 2.29414 D97 -0.01343 0.00126 0.00000 -0.01251 -0.01219 -0.02562 D98 2.11265 0.00275 0.00000 -0.00142 -0.00112 2.11153 D99 -2.10528 0.00279 0.00000 -0.00568 -0.00540 -2.11068 D100 -2.14112 -0.00120 0.00000 -0.02112 -0.02103 -2.16215 D101 -0.01504 0.00030 0.00000 -0.01004 -0.00996 -0.02500 D102 2.05022 0.00034 0.00000 -0.01430 -0.01424 2.03597 D103 2.07624 -0.00135 0.00000 -0.01735 -0.01736 2.05889 D104 -2.08086 0.00015 0.00000 -0.00626 -0.00629 -2.08715 D105 -0.01561 0.00018 0.00000 -0.01052 -0.01057 -0.02618 D106 0.02968 0.00143 0.00000 0.00659 0.00695 0.03663 D107 -3.11509 0.00293 0.00000 0.01336 0.01372 -3.10137 D108 -0.02441 0.00113 0.00000 -0.00802 -0.00822 -0.03262 D109 3.13198 0.00262 0.00000 -0.00712 -0.00743 3.12455 Item Value Threshold Converged? Maximum Force 0.035214 0.000450 NO RMS Force 0.006371 0.000300 NO Maximum Displacement 0.151417 0.001800 NO RMS Displacement 0.031746 0.001200 NO Predicted change in Energy=-1.070646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360852 -0.706090 -0.631131 2 6 0 -1.300940 -1.369291 0.077559 3 6 0 -1.161665 1.271071 -0.018166 4 6 0 -2.298388 0.660247 -0.677564 5 1 0 -3.150127 -1.293122 -1.117233 6 1 0 -3.039896 1.285382 -1.188987 7 6 0 0.599604 -0.514366 -1.211143 8 1 0 0.510712 -1.012909 -2.198365 9 6 0 0.578876 0.950698 -1.221253 10 1 0 0.505914 1.403343 -2.228936 11 1 0 -1.157985 2.383526 -0.052379 12 1 0 -1.294817 -2.480727 0.045828 13 6 0 -0.962359 0.742550 1.382355 14 1 0 0.017467 1.108381 1.786566 15 1 0 -1.775099 1.167584 2.029071 16 6 0 -1.022946 -0.781506 1.430709 17 1 0 -0.065517 -1.203725 1.835183 18 1 0 -1.848938 -1.097793 2.123519 19 6 0 1.822101 -0.913038 -0.461157 20 6 0 1.814261 1.365740 -0.472567 21 8 0 2.316131 -1.978611 -0.128246 22 8 0 2.299468 2.447010 -0.180638 23 8 0 2.533109 0.236332 -0.063461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437181 0.000000 3 C 2.392267 2.645766 0.000000 4 C 1.368552 2.384143 1.449155 0.000000 5 H 1.097204 2.202912 3.425933 2.175873 0.000000 6 H 2.176756 3.416928 2.213318 1.096440 2.581857 7 C 3.022825 2.450249 2.777237 3.172188 3.830895 8 H 3.285764 2.930686 3.573049 3.606013 3.827416 9 C 3.425666 3.256220 2.139986 2.942551 4.353276 10 H 3.901414 4.033874 2.772331 3.289841 4.676905 11 H 3.365646 3.757787 1.112987 2.158950 4.315123 12 H 2.178082 1.111906 3.754706 3.375822 2.491042 13 C 2.847537 2.505395 1.510138 2.456626 3.895925 14 H 3.846292 3.285995 2.161915 3.411150 4.922694 15 H 3.306121 3.235578 2.139670 2.803051 4.224335 16 C 2.459038 1.501262 2.516259 2.854859 3.358371 17 H 3.405717 2.154745 3.280405 3.843696 4.270781 18 H 2.829061 2.135408 3.266601 3.337481 3.497673 19 C 4.191517 3.201838 3.724168 4.415935 5.029706 20 C 4.663602 4.181807 3.011906 4.177753 5.668358 21 O 4.873025 3.673803 4.761052 5.344072 5.597139 22 O 5.644782 5.252977 3.659053 4.957795 6.675619 23 O 5.016100 4.159068 3.837198 4.888781 5.979033 6 7 8 9 10 6 H 0.000000 7 C 4.060239 0.000000 8 H 4.348310 1.109529 0.000000 9 C 3.634358 1.465245 2.194344 0.000000 10 H 3.697049 2.173082 2.416450 1.107084 0.000000 11 H 2.457516 3.581847 4.350354 2.536917 2.909762 12 H 4.330548 3.005892 3.232774 4.109854 4.848009 13 C 3.350019 3.278078 4.251250 3.032739 3.953972 14 H 4.269978 3.458099 4.541237 3.063824 4.055840 15 H 3.459695 4.355130 5.277376 4.019060 4.836241 16 C 3.899093 3.111819 3.946624 3.549545 4.528133 17 H 4.918149 3.193384 4.078965 3.794546 4.862139 18 H 4.250953 4.178004 4.924819 4.612819 5.544807 19 C 5.385331 1.488596 2.178900 2.365770 3.197345 20 C 4.907397 2.357050 3.214901 1.502986 2.190438 21 O 6.361277 2.502628 2.911616 3.576810 4.373488 22 O 5.556523 3.566683 4.386560 2.506446 2.915751 23 O 5.781496 2.370477 3.195075 2.381140 3.187588 11 12 13 14 15 11 H 0.000000 12 H 4.867169 0.000000 13 C 2.188501 3.505189 0.000000 14 H 2.527727 4.199280 1.121284 0.000000 15 H 2.488329 4.180203 1.122249 1.809864 0.000000 16 C 3.497888 2.208882 1.526027 2.186497 2.173183 17 H 4.198184 2.518671 2.190289 2.314105 2.929739 18 H 4.163116 2.556630 2.173065 2.909332 2.268548 19 C 4.462661 3.525600 3.727294 3.520666 4.844591 20 C 3.169652 4.972968 3.396869 2.897996 4.379607 21 O 5.577050 3.649844 4.520523 4.298823 5.593811 22 O 3.460414 6.103504 3.998455 3.296869 4.808517 23 O 4.270215 4.695463 3.816403 3.242148 4.879198 16 17 18 19 20 16 C 0.000000 17 H 1.121846 0.000000 18 H 1.123515 1.809683 0.000000 19 C 3.419174 2.986766 4.493463 0.000000 20 C 4.035204 3.932102 5.121298 2.278820 0.000000 21 O 3.874640 3.182412 4.816024 1.220796 3.399282 22 O 4.904915 4.794221 5.923179 3.405363 1.220571 23 O 3.989244 3.525829 5.075935 1.408810 1.399883 21 22 23 21 O 0.000000 22 O 4.425963 0.000000 23 O 2.226489 2.226076 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596784 0.384765 -0.804711 2 6 0 1.731197 1.234842 -0.034245 3 6 0 1.193135 -1.354305 0.048722 4 6 0 2.328132 -0.956404 -0.759676 5 1 0 3.405852 0.820549 -1.404176 6 1 0 2.908127 -1.710906 -1.304207 7 6 0 -0.405117 0.623986 -1.067074 8 1 0 -0.352683 1.057087 -2.087235 9 6 0 -0.602610 -0.825751 -0.988326 10 1 0 -0.708812 -1.330008 -1.968163 11 1 0 1.021166 -2.453356 0.084148 12 1 0 1.886120 2.331366 -0.134082 13 6 0 1.229636 -0.737699 1.426756 14 1 0 0.256995 -0.929614 1.950604 15 1 0 2.036755 -1.252476 2.012424 16 6 0 1.519989 0.759523 1.374035 17 1 0 0.685980 1.342019 1.846967 18 1 0 2.454885 0.976544 1.958122 19 6 0 -1.465090 1.239849 -0.222630 20 6 0 -1.795781 -1.011141 -0.093373 21 8 0 -1.756344 2.382847 0.092124 22 8 0 -2.400497 -1.990417 0.312991 23 8 0 -2.290164 0.232921 0.315976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2421974 0.7274178 0.5843853 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 457.4787703401 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=899243. SCF Done: E(RAM1) = 0.119990332413E-01 A.U. after 15 cycles Convg = 0.6820D-08 -V/T = 1.0003 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 0.020304642 -0.008348198 0.001832535 2 6 -0.009526789 0.007795252 -0.004319972 3 6 -0.003742072 0.019659406 -0.009421792 4 6 0.021428125 0.005029822 0.001223453 5 1 0.002119789 0.000033358 -0.004189478 6 1 0.002007639 -0.000314143 -0.003755229 7 6 -0.004673677 0.005274867 0.001260377 8 1 -0.015052579 -0.005315832 0.012702834 9 6 -0.020126499 -0.035529269 0.019206558 10 1 -0.016937234 0.009075308 0.011217196 11 1 0.007340993 -0.004016983 -0.003824544 12 1 0.012049986 0.007501364 -0.007089205 13 6 0.015284207 -0.005966114 -0.013474047 14 1 0.000076979 -0.000674540 0.000284770 15 1 0.000006573 0.001406763 -0.000570960 16 6 0.014317832 0.003091210 -0.013125243 17 1 0.000194572 0.000895682 0.000390698 18 1 -0.000004975 -0.001764566 -0.000426414 19 6 -0.013445886 -0.001781734 0.004856783 20 6 -0.013451316 0.003569664 0.005825834 21 8 0.001374540 -0.000881919 -0.000041439 22 8 0.000600356 0.000637444 -0.000258242 23 8 -0.000145207 0.000623158 0.001695526 ------------------------------------------------------------------- Cartesian Forces: Max 0.035529269 RMS 0.009549937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028575339 RMS 0.005263610 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 --- -0.03323 0.00024 0.00140 0.00174 0.00500 Eigenvalues --- 0.00543 0.00852 0.00935 0.01210 0.01313 Eigenvalues --- 0.01486 0.01693 0.01740 0.01967 0.02142 Eigenvalues --- 0.02160 0.02255 0.02432 0.02546 0.03183 Eigenvalues --- 0.03250 0.03345 0.03538 0.03914 0.03972 Eigenvalues --- 0.04836 0.05240 0.06058 0.06480 0.06645 Eigenvalues --- 0.06748 0.09029 0.09539 0.10077 0.10317 Eigenvalues --- 0.10465 0.13069 0.14259 0.15403 0.18257 Eigenvalues --- 0.24321 0.24821 0.25833 0.27066 0.27616 Eigenvalues --- 0.28924 0.30132 0.31066 0.32194 0.32285 Eigenvalues --- 0.32856 0.32993 0.35912 0.36586 0.36790 Eigenvalues --- 0.37961 0.38077 0.41185 0.42840 0.55507 Eigenvalues --- 0.64380 1.18815 1.19433 Eigenvectors required to have negative eigenvalues: R4 R10 R16 R5 R9 1 0.44999 0.41514 0.33580 0.29006 0.18995 R19 D40 A16 D44 D8 1 0.18459 -0.13999 -0.13648 -0.12084 -0.10875 RFO step: Lambda0=1.231519830D-02 Lambda=-4.90468132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.04466905 RMS(Int)= 0.00143007 Iteration 2 RMS(Cart)= 0.00139180 RMS(Int)= 0.00089704 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00089704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71588 -0.01437 0.00000 -0.05663 -0.05631 2.65957 R2 2.58619 0.00903 0.00000 0.02830 0.02906 2.61525 R3 2.07342 0.00031 0.00000 0.00287 0.00287 2.07629 R4 4.63030 -0.01881 0.00000 0.09223 0.09141 4.72171 R5 5.53819 -0.01661 0.00000 0.01303 0.01329 5.55149 R6 2.10120 0.00187 0.00000 -0.00451 -0.00396 2.09724 R7 2.83697 -0.00809 0.00000 -0.01779 -0.01750 2.81948 R8 2.73851 -0.01608 0.00000 -0.05281 -0.05243 2.68608 R9 5.24822 -0.00899 0.00000 0.04355 0.04237 5.29059 R10 4.04399 -0.02858 0.00000 -0.00456 -0.00362 4.04037 R11 2.10324 -0.00237 0.00000 -0.00771 -0.00821 2.09503 R12 2.85375 -0.00885 0.00000 -0.01726 -0.01710 2.83664 R13 2.07197 0.00021 0.00000 0.00275 0.00275 2.07472 R14 2.09671 0.00149 0.00000 -0.01131 -0.01143 2.08527 R15 2.76891 -0.01356 0.00000 -0.06475 -0.06514 2.70377 R16 5.68031 -0.01468 0.00000 0.05007 0.04959 5.72990 R17 2.81304 -0.00652 0.00000 -0.01121 -0.01090 2.80213 R18 2.09209 -0.00538 0.00000 -0.01024 -0.01024 2.08184 R19 4.79408 -0.01265 0.00000 -0.01539 -0.01474 4.77934 R20 2.84023 -0.00543 0.00000 -0.00549 -0.00554 2.83469 R21 2.11892 -0.00005 0.00000 0.00106 0.00106 2.11998 R22 2.12074 0.00020 0.00000 0.00269 0.00269 2.12344 R23 2.88377 0.00043 0.00000 -0.00068 -0.00008 2.88369 R24 2.11998 -0.00003 0.00000 0.00107 0.00107 2.12105 R25 2.12314 0.00024 0.00000 0.00303 0.00303 2.12617 R26 2.30697 0.00131 0.00000 0.00011 0.00011 2.30708 R27 2.66227 -0.00092 0.00000 0.00729 0.00704 2.66930 R28 2.30655 0.00074 0.00000 -0.00005 -0.00005 2.30650 R29 2.64540 -0.00076 0.00000 0.00240 0.00193 2.64732 A1 2.03061 0.00204 0.00000 0.01613 0.01540 2.04601 A2 2.09681 -0.00061 0.00000 0.00722 0.00751 2.10432 A3 2.15551 -0.00141 0.00000 -0.02374 -0.02344 2.13207 A4 1.72306 -0.00520 0.00000 -0.05182 -0.05053 1.67254 A5 1.58763 -0.00547 0.00000 -0.04920 -0.04778 1.53985 A6 2.03897 0.00055 0.00000 0.02667 0.02429 2.06326 A7 1.98270 0.00471 0.00000 0.04841 0.04473 2.02743 A8 1.76585 -0.00526 0.00000 -0.05147 -0.05020 1.71565 A9 1.66693 -0.00033 0.00000 -0.02149 -0.02114 1.64579 A10 2.13873 -0.00389 0.00000 -0.05150 -0.05077 2.08796 A11 1.99991 0.00164 0.00000 0.01664 0.01391 2.01382 A12 1.60182 -0.00613 0.00000 -0.03600 -0.03512 1.56670 A13 1.89555 -0.00828 0.00000 -0.05058 -0.04962 1.84593 A14 1.99315 0.00106 0.00000 0.02733 0.02593 2.01908 A15 1.95843 0.00639 0.00000 0.04453 0.04130 1.99973 A16 2.24884 0.00512 0.00000 -0.02747 -0.02749 2.22135 A17 1.66060 -0.00679 0.00000 -0.03667 -0.03587 1.62473 A18 1.94083 -0.00848 0.00000 -0.05358 -0.05262 1.88821 A19 1.95831 0.00003 0.00000 0.02104 0.01917 1.97748 A20 2.02772 0.00070 0.00000 0.01571 0.01503 2.04275 A21 2.15818 -0.00054 0.00000 -0.02388 -0.02365 2.13453 A22 2.09717 -0.00015 0.00000 0.00780 0.00798 2.10515 A23 1.05467 0.00360 0.00000 -0.00132 -0.00207 1.05259 A24 1.91934 -0.00483 0.00000 -0.02029 -0.02125 1.89809 A25 1.85310 -0.00559 0.00000 -0.04527 -0.04519 1.80791 A26 2.23987 0.00084 0.00000 -0.00911 -0.00926 2.23061 A27 1.41137 0.00475 0.00000 -0.00267 -0.00339 1.40798 A28 2.06755 -0.00303 0.00000 -0.03399 -0.03403 2.03352 A29 2.02862 0.00285 0.00000 0.03887 0.03805 2.06668 A30 1.59844 -0.00112 0.00000 -0.03761 -0.03677 1.56167 A31 1.97549 0.00216 0.00000 0.04126 0.03830 2.01379 A32 2.27583 -0.00368 0.00000 -0.02157 -0.02250 2.25333 A33 1.85759 0.00408 0.00000 0.01360 0.01287 1.87046 A34 1.70288 -0.00539 0.00000 -0.03867 -0.03877 1.66410 A35 1.97894 -0.00799 0.00000 -0.07142 -0.07195 1.90698 A36 1.92532 -0.00699 0.00000 -0.05851 -0.05890 1.86642 A37 1.99987 0.00052 0.00000 0.03992 0.03967 2.03953 A38 2.17880 0.01171 0.00000 0.04250 0.04257 2.22137 A39 1.83490 -0.00018 0.00000 0.01052 0.01098 1.84589 A40 1.71463 -0.00855 0.00000 -0.07943 -0.07899 1.63564 A41 1.97651 0.00409 0.00000 0.03957 0.03535 2.01186 A42 1.74900 -0.00798 0.00000 -0.05907 -0.05890 1.69009 A43 1.91290 0.00073 0.00000 0.00166 0.00193 1.91482 A44 1.88211 -0.00211 0.00000 -0.00741 -0.00720 1.87491 A45 1.95377 0.00160 0.00000 0.01309 0.01224 1.96600 A46 1.87710 0.00027 0.00000 -0.00136 -0.00150 1.87560 A47 1.92742 0.00000 0.00000 0.00035 0.00078 1.92820 A48 1.90841 -0.00059 0.00000 -0.00713 -0.00709 1.90131 A49 1.94960 0.00147 0.00000 0.01397 0.01320 1.96281 A50 1.91309 -0.00029 0.00000 0.00251 0.00258 1.91567 A51 1.88541 -0.00096 0.00000 -0.01004 -0.00972 1.87569 A52 1.93202 0.00111 0.00000 0.00172 0.00215 1.93417 A53 1.90697 -0.00162 0.00000 -0.00728 -0.00732 1.89966 A54 1.87461 0.00017 0.00000 -0.00185 -0.00197 1.87264 A55 2.35110 0.00144 0.00000 0.00921 0.00894 2.36004 A56 1.91580 -0.00151 0.00000 -0.00887 -0.00835 1.90745 A57 2.01628 0.00006 0.00000 -0.00037 -0.00066 2.01562 A58 2.33300 -0.00029 0.00000 0.00469 0.00469 2.33769 A59 1.92289 0.00070 0.00000 -0.00824 -0.00825 1.91464 A60 2.02715 -0.00042 0.00000 0.00361 0.00362 2.03077 A61 1.89289 -0.00313 0.00000 -0.00740 -0.00779 1.88511 D1 -1.01292 -0.00171 0.00000 -0.02055 -0.02057 -1.03349 D2 -1.36461 -0.00302 0.00000 -0.02099 -0.02104 -1.38564 D3 -3.05176 0.00010 0.00000 0.02626 0.02680 -3.02495 D4 0.84274 -0.00889 0.00000 -0.09062 -0.09200 0.75074 D5 2.10533 -0.00101 0.00000 -0.03905 -0.03893 2.06640 D6 1.75365 -0.00231 0.00000 -0.03949 -0.03940 1.71425 D7 0.06650 0.00081 0.00000 0.00776 0.00844 0.07494 D8 -2.32219 -0.00818 0.00000 -0.10912 -0.11036 -2.43255 D9 0.01149 -0.00084 0.00000 0.00777 0.00775 0.01924 D10 3.13649 0.00007 0.00000 -0.01778 -0.01710 3.11938 D11 -3.10590 -0.00159 0.00000 0.02647 0.02596 -3.07994 D12 0.01910 -0.00068 0.00000 0.00092 0.00111 0.02020 D13 0.98163 0.00078 0.00000 0.01032 0.01032 0.99195 D14 0.96755 0.00084 0.00000 0.01151 0.01142 0.97897 D15 2.97044 0.00028 0.00000 -0.00663 -0.00615 2.96430 D16 -1.04831 -0.00123 0.00000 -0.01152 -0.01169 -1.06000 D17 -1.06240 -0.00118 0.00000 -0.01034 -0.01059 -1.07299 D18 0.94050 -0.00173 0.00000 -0.02847 -0.02815 0.91234 D19 -0.79657 0.00850 0.00000 0.08388 0.08535 -0.71122 D20 -2.94452 0.00628 0.00000 0.07035 0.07152 -2.87300 D21 1.30118 0.00676 0.00000 0.07684 0.07793 1.37911 D22 1.03211 0.00144 0.00000 0.01449 0.01457 1.04668 D23 -1.11583 -0.00078 0.00000 0.00096 0.00075 -1.11509 D24 3.12986 -0.00029 0.00000 0.00745 0.00715 3.13702 D25 1.07950 0.00231 0.00000 0.02221 0.02220 1.10170 D26 -1.06845 0.00009 0.00000 0.00868 0.00838 -1.06007 D27 -3.10593 0.00057 0.00000 0.01518 0.01478 -3.09115 D28 3.08060 0.00023 0.00000 -0.03432 -0.03416 3.04644 D29 0.93266 -0.00199 0.00000 -0.04785 -0.04799 0.88467 D30 -1.10483 -0.00150 0.00000 -0.04136 -0.04158 -1.14641 D31 0.81990 0.00037 0.00000 0.02577 0.02584 0.84574 D32 -2.30571 -0.00051 0.00000 0.05069 0.05058 -2.25514 D33 1.29202 -0.00260 0.00000 0.00282 0.00347 1.29549 D34 -1.83359 -0.00348 0.00000 0.02774 0.02820 -1.80539 D35 -3.11431 0.00297 0.00000 -0.01770 -0.01804 -3.13235 D36 0.04326 0.00209 0.00000 0.00722 0.00669 0.04995 D37 -0.86070 0.00977 0.00000 0.07699 0.07821 -0.78249 D38 2.29687 0.00889 0.00000 0.10190 0.10295 2.39982 D39 -0.95677 -0.00283 0.00000 -0.01656 -0.01575 -0.97252 D40 0.53029 -0.00033 0.00000 -0.06738 -0.06579 0.46450 D41 -0.94892 -0.00252 0.00000 -0.01860 -0.01778 -0.96670 D42 -2.58432 0.00074 0.00000 0.02280 0.02325 -2.56107 D43 -3.11183 -0.00119 0.00000 -0.00380 -0.00378 -3.11561 D44 -1.62477 0.00131 0.00000 -0.05462 -0.05382 -1.67859 D45 -3.10398 -0.00089 0.00000 -0.00584 -0.00580 -3.10978 D46 1.54380 0.00237 0.00000 0.03556 0.03523 1.57903 D47 1.00653 0.00244 0.00000 0.02169 0.02110 1.02764 D48 2.49359 0.00494 0.00000 -0.02913 -0.02894 2.46466 D49 1.01438 0.00275 0.00000 0.01965 0.01908 1.03346 D50 -0.62102 0.00601 0.00000 0.06105 0.06011 -0.56091 D51 1.06670 0.00505 0.00000 0.04998 0.04646 1.11316 D52 -2.97877 -0.00176 0.00000 -0.00347 -0.00278 -2.98155 D53 -3.05323 0.00171 0.00000 0.03538 0.03352 -3.01971 D54 -0.81552 -0.00510 0.00000 -0.01807 -0.01572 -0.83123 D55 2.97575 -0.00730 0.00000 -0.06598 -0.06688 2.90886 D56 -1.26894 -0.00777 0.00000 -0.07086 -0.07166 -1.34061 D57 0.83096 -0.00891 0.00000 -0.07657 -0.07778 0.75318 D58 1.33449 0.00142 0.00000 -0.01693 -0.01660 1.31789 D59 -2.91020 0.00094 0.00000 -0.02180 -0.02138 -2.93158 D60 -0.81030 -0.00019 0.00000 -0.02751 -0.02750 -0.83780 D61 0.84865 0.00499 0.00000 0.00645 0.00613 0.85478 D62 2.88715 0.00451 0.00000 0.00158 0.00135 2.88850 D63 -1.29613 0.00338 0.00000 -0.00413 -0.00477 -1.30090 D64 -1.03580 -0.00019 0.00000 0.02967 0.03018 -1.00562 D65 1.00269 -0.00067 0.00000 0.02479 0.02540 1.02809 D66 3.10260 -0.00180 0.00000 0.01909 0.01928 3.12188 D67 -2.09553 0.00215 0.00000 0.03894 0.03874 -2.05679 D68 0.01095 0.00059 0.00000 -0.00023 -0.00007 0.01088 D69 2.00630 -0.00328 0.00000 -0.04544 -0.04537 1.96093 D70 -0.03039 0.00044 0.00000 -0.00087 -0.00191 -0.03230 D71 2.07609 -0.00112 0.00000 -0.04003 -0.04072 2.03537 D72 -2.21174 -0.00499 0.00000 -0.08524 -0.08603 -2.29777 D73 -2.07890 0.00249 0.00000 0.03542 0.03534 -2.04356 D74 0.02758 0.00094 0.00000 -0.00375 -0.00347 0.02411 D75 2.02293 -0.00294 0.00000 -0.04896 -0.04878 1.97416 D76 2.18762 0.00888 0.00000 0.09466 0.09485 2.28247 D77 -1.98909 0.00732 0.00000 0.05550 0.05604 -1.93305 D78 0.00627 0.00345 0.00000 0.01029 0.01074 0.01700 D79 1.06609 0.00142 0.00000 0.01471 0.01466 1.08075 D80 -2.07095 0.00305 0.00000 0.02480 0.02498 -2.04597 D81 2.19541 0.00274 0.00000 -0.00993 -0.00941 2.18600 D82 -0.94163 0.00437 0.00000 0.00016 0.00090 -0.94072 D83 -0.92316 0.00366 0.00000 0.06759 0.06898 -0.85418 D84 2.22299 0.00528 0.00000 0.07768 0.07930 2.30228 D85 3.11070 -0.00485 0.00000 -0.02381 -0.02480 3.08590 D86 -0.02634 -0.00322 0.00000 -0.01371 -0.01449 -0.04082 D87 0.73499 0.00042 0.00000 0.01614 0.01589 0.75088 D88 -2.40205 0.00204 0.00000 0.02623 0.02620 -2.37585 D89 -1.29692 0.00632 0.00000 0.03110 0.03095 -1.26597 D90 1.86401 0.00759 0.00000 0.02665 0.02625 1.89026 D91 3.13805 -0.00392 0.00000 0.00070 0.00107 3.13913 D92 0.01579 -0.00266 0.00000 -0.00374 -0.00362 0.01217 D93 0.94213 -0.00708 0.00000 -0.08286 -0.08445 0.85768 D94 -2.18013 -0.00582 0.00000 -0.08731 -0.08915 -2.26928 D95 -0.86679 0.00524 0.00000 0.02383 0.02456 -0.84223 D96 2.29414 0.00650 0.00000 0.01938 0.01986 2.31400 D97 -0.02562 0.00090 0.00000 -0.00296 -0.00281 -0.02843 D98 2.11153 0.00235 0.00000 0.01128 0.01150 2.12304 D99 -2.11068 0.00224 0.00000 0.00556 0.00589 -2.10480 D100 -2.16215 -0.00114 0.00000 -0.01447 -0.01452 -2.17666 D101 -0.02500 0.00031 0.00000 -0.00023 -0.00020 -0.02520 D102 2.03597 0.00019 0.00000 -0.00594 -0.00582 2.03015 D103 2.05889 -0.00111 0.00000 -0.00867 -0.00885 2.05004 D104 -2.08715 0.00034 0.00000 0.00557 0.00547 -2.08168 D105 -0.02618 0.00022 0.00000 -0.00014 -0.00015 -0.02632 D106 0.03663 0.00144 0.00000 0.01114 0.01183 0.04846 D107 -3.10137 0.00271 0.00000 0.01905 0.01984 -3.08153 D108 -0.03262 0.00077 0.00000 -0.00451 -0.00509 -0.03771 D109 3.12455 0.00179 0.00000 -0.00813 -0.00891 3.11564 Item Value Threshold Converged? Maximum Force 0.028575 0.000450 NO RMS Force 0.005264 0.000300 NO Maximum Displacement 0.199880 0.001800 NO RMS Displacement 0.044798 0.001200 NO Predicted change in Energy=-1.849130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331618 -0.710451 -0.640880 2 6 0 -1.336774 -1.379070 0.096660 3 6 0 -1.174622 1.287900 -0.014576 4 6 0 -2.260963 0.670718 -0.692338 5 1 0 -3.102245 -1.277150 -1.181415 6 1 0 -2.981221 1.274240 -1.260104 7 6 0 0.591986 -0.510086 -1.232948 8 1 0 0.466840 -1.033468 -2.196315 9 6 0 0.549300 0.920028 -1.224578 10 1 0 0.423326 1.419884 -2.198200 11 1 0 -1.144951 2.395104 -0.062640 12 1 0 -1.310227 -2.487854 0.056955 13 6 0 -0.906989 0.745820 1.359392 14 1 0 0.092879 1.104955 1.719704 15 1 0 -1.686451 1.172488 2.047168 16 6 0 -0.978562 -0.777498 1.414184 17 1 0 -0.008466 -1.209643 1.777458 18 1 0 -1.774863 -1.077620 2.150203 19 6 0 1.775164 -0.917352 -0.437338 20 6 0 1.743132 1.358661 -0.429259 21 8 0 2.254822 -1.981789 -0.080418 22 8 0 2.193696 2.446619 -0.108207 23 8 0 2.464918 0.236248 -0.002946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407384 0.000000 3 C 2.392551 2.674209 0.000000 4 C 1.383931 2.382913 1.421413 0.000000 5 H 1.098723 2.181915 3.414195 2.177416 0.000000 6 H 2.178169 3.403685 2.194386 1.097893 2.555470 7 C 2.989674 2.498621 2.799658 3.134625 3.773379 8 H 3.217932 2.937720 3.583732 3.550648 3.718571 9 C 3.361377 3.254043 2.138069 2.871065 4.261835 10 H 3.814877 4.024733 2.709072 3.167693 4.553844 11 H 3.374464 3.782401 1.108644 2.148374 4.309073 12 H 2.165497 1.109813 3.778866 3.382590 2.492127 13 C 2.855061 2.508857 1.501088 2.459366 3.920109 14 H 3.840083 3.293715 2.155865 3.398100 4.929476 15 H 3.344742 3.230666 2.127458 2.843718 4.292895 16 C 2.461411 1.492004 2.519060 2.859951 3.390696 17 H 3.390366 2.148997 3.287708 3.835282 4.281467 18 H 2.869657 2.121281 3.262245 3.372391 3.591857 19 C 4.117025 3.191002 3.707169 4.344803 4.946941 20 C 4.574887 4.154225 2.947924 4.071272 5.566949 21 O 4.792269 3.646119 4.738806 5.272812 5.514243 22 O 5.543401 5.209807 3.563280 4.831048 6.562410 23 O 4.930513 4.131832 3.788450 4.795621 5.888333 6 7 8 9 10 6 H 0.000000 7 C 3.994042 0.000000 8 H 4.253368 1.103480 0.000000 9 C 3.548423 1.430775 2.183396 0.000000 10 H 3.534428 2.164472 2.453738 1.101664 0.000000 11 H 2.462142 3.581438 4.348051 2.529117 2.823325 12 H 4.322062 3.032134 3.217209 4.088255 4.833358 13 C 3.382813 3.247222 4.206700 2.971200 3.857533 14 H 4.284624 3.402296 4.477489 2.985182 3.944407 15 H 3.553143 4.333762 5.245003 3.970723 4.747158 16 C 3.920726 3.089569 3.897488 3.489846 4.454559 17 H 4.922777 3.148407 4.005974 3.722744 4.786095 18 H 4.314712 4.167707 4.890747 4.558671 5.475232 19 C 5.301248 1.482825 2.195267 2.344879 3.223472 20 C 4.797598 2.337363 3.236308 1.500055 2.207892 21 O 6.277701 2.501850 2.928005 3.555059 4.405763 22 O 5.429651 3.545789 4.410582 2.506153 2.925144 23 O 5.684919 2.361735 3.227284 2.372664 3.223078 11 12 13 14 15 11 H 0.000000 12 H 4.887218 0.000000 13 C 2.190648 3.509357 0.000000 14 H 2.524570 4.200205 1.121847 0.000000 15 H 2.497859 4.183372 1.123674 1.810473 0.000000 16 C 3.503441 2.208482 1.525982 2.187455 2.168922 17 H 4.203779 2.507695 2.192249 2.317535 2.926248 18 H 4.165726 2.566386 2.168760 2.904724 2.254200 19 C 4.431686 3.497205 3.631574 3.401858 4.745839 20 C 3.090250 4.935087 3.255455 2.721349 4.234311 21 O 5.542198 3.603408 4.417007 4.176412 5.478113 22 O 3.339355 6.054237 3.828944 3.091076 4.617856 23 O 4.206587 4.655754 3.672246 3.057571 4.723704 16 17 18 19 20 16 C 0.000000 17 H 1.122409 0.000000 18 H 1.125119 1.810118 0.000000 19 C 3.321250 2.858687 4.395878 0.000000 20 C 3.920341 3.812333 4.996537 2.276253 0.000000 21 O 3.760176 3.028264 4.693778 1.220855 3.397369 22 O 4.772402 4.666209 5.768027 3.405848 1.220547 23 O 3.859209 3.373139 4.933360 1.412534 1.400903 21 22 23 21 O 0.000000 22 O 4.428917 0.000000 23 O 2.229311 2.229435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564999 0.388590 -0.767254 2 6 0 1.752473 1.236677 0.008168 3 6 0 1.178331 -1.374551 0.065081 4 6 0 2.281321 -0.965515 -0.732738 5 1 0 3.361695 0.803248 -1.400127 6 1 0 2.848463 -1.698899 -1.320842 7 6 0 -0.396001 0.620778 -1.108898 8 1 0 -0.278800 1.074522 -2.107921 9 6 0 -0.570224 -0.796637 -1.021157 10 1 0 -0.608371 -1.353133 -1.971168 11 1 0 0.976867 -2.464576 0.083797 12 1 0 1.891052 2.333106 -0.093438 13 6 0 1.118924 -0.736343 1.422441 14 1 0 0.112069 -0.918478 1.882452 15 1 0 1.882496 -1.248223 2.068645 16 6 0 1.425369 0.758030 1.382931 17 1 0 0.568145 1.352155 1.797643 18 1 0 2.320068 0.962823 2.033674 19 6 0 -1.428436 1.242986 -0.245355 20 6 0 -1.741519 -1.007448 -0.108035 21 8 0 -1.707482 2.384158 0.086831 22 8 0 -2.321681 -1.996241 0.310815 23 8 0 -2.243976 0.231839 0.309377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362271 0.7577873 0.6040481 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 460.2352730689 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=899243. SCF Done: E(RAM1) = -0.693774477082E-02 A.U. after 15 cycles Convg = 0.5861D-08 -V/T = 0.9999 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 0.013187198 -0.009038687 0.000515435 2 6 -0.013743635 0.001326134 -0.000078654 3 6 -0.012301057 0.015651915 -0.002904971 4 6 0.014131585 0.007176729 0.001195264 5 1 0.002993587 0.000324681 -0.004801835 6 1 0.002597499 -0.000694633 -0.004226605 7 6 0.003865055 0.003247573 -0.006509702 8 1 -0.015119723 -0.006735517 0.011325310 9 6 -0.005931320 -0.023908705 0.006288611 10 1 -0.015907800 0.009189406 0.009354257 11 1 0.007044973 -0.001786739 -0.003213179 12 1 0.009719792 0.006051682 -0.005335827 13 6 0.012601586 -0.005789156 -0.008463373 14 1 0.000299273 -0.000780286 0.000245690 15 1 0.000432884 0.001326259 -0.000126053 16 6 0.012882078 0.003546412 -0.008783209 17 1 0.000427970 0.001177293 0.000320911 18 1 0.000401380 -0.001761864 -0.000165793 19 6 -0.009025616 -0.003524651 0.007968379 20 6 -0.009412065 0.004824839 0.007409814 21 8 0.001053848 0.000050969 -0.000982704 22 8 0.000416129 0.000066338 -0.000613329 23 8 -0.000613623 0.000060008 0.001581564 ------------------------------------------------------------------- Cartesian Forces: Max 0.023908705 RMS 0.007403727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017314769 RMS 0.003709479 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 --- -0.04184 0.00023 0.00105 0.00173 0.00505 Eigenvalues --- 0.00546 0.00850 0.00947 0.01221 0.01310 Eigenvalues --- 0.01478 0.01691 0.01792 0.02097 0.02132 Eigenvalues --- 0.02245 0.02316 0.02418 0.02534 0.03162 Eigenvalues --- 0.03251 0.03363 0.03527 0.03816 0.03944 Eigenvalues --- 0.04794 0.05209 0.05985 0.06431 0.06627 Eigenvalues --- 0.06705 0.09020 0.09470 0.10063 0.10239 Eigenvalues --- 0.10439 0.13053 0.14232 0.15331 0.18243 Eigenvalues --- 0.24289 0.24760 0.25815 0.26990 0.27548 Eigenvalues --- 0.28909 0.30120 0.31029 0.32194 0.32284 Eigenvalues --- 0.32853 0.32968 0.35899 0.36582 0.36756 Eigenvalues --- 0.37932 0.38073 0.41175 0.42794 0.55458 Eigenvalues --- 0.64146 1.18815 1.19427 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R5 R9 1 -0.43055 -0.41501 -0.29728 -0.24533 -0.20307 R19 D40 A16 D44 D8 1 -0.19319 0.14236 0.13761 0.12285 0.12100 RFO step: Lambda0=1.135187268D-03 Lambda=-3.49883767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.05363093 RMS(Int)= 0.00121754 Iteration 2 RMS(Cart)= 0.00121154 RMS(Int)= 0.00077841 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00077841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65957 -0.00832 0.00000 -0.03705 -0.03720 2.62237 R2 2.61525 0.01018 0.00000 0.02917 0.02952 2.64478 R3 2.07629 0.00010 0.00000 0.00111 0.00111 2.07739 R4 4.72171 -0.01115 0.00000 -0.04377 -0.04424 4.67747 R5 5.55149 -0.01176 0.00000 -0.10478 -0.10423 5.44725 R6 2.09724 0.00022 0.00000 -0.00369 -0.00339 2.09385 R7 2.81948 -0.00288 0.00000 -0.00631 -0.00646 2.81302 R8 2.68608 -0.00991 0.00000 -0.04064 -0.04016 2.64592 R9 5.29059 -0.00376 0.00000 0.02223 0.02129 5.31188 R10 4.04037 -0.01731 0.00000 -0.06051 -0.05995 3.98042 R11 2.09503 -0.00094 0.00000 -0.00529 -0.00586 2.08917 R12 2.83664 -0.00328 0.00000 -0.00853 -0.00821 2.82843 R13 2.07472 0.00010 0.00000 0.00149 0.00149 2.07620 R14 2.08527 0.00101 0.00000 -0.00913 -0.00942 2.07586 R15 2.70377 -0.00579 0.00000 -0.03195 -0.03157 2.67220 R16 5.72990 -0.00987 0.00000 -0.07260 -0.07300 5.65690 R17 2.80213 -0.00184 0.00000 -0.00136 -0.00100 2.80113 R18 2.08184 -0.00228 0.00000 -0.00750 -0.00750 2.07434 R19 4.77934 -0.00815 0.00000 -0.04019 -0.03957 4.73976 R20 2.83469 -0.00175 0.00000 -0.00316 -0.00320 2.83150 R21 2.11998 0.00010 0.00000 0.00137 0.00137 2.12136 R22 2.12344 0.00013 0.00000 0.00165 0.00165 2.12508 R23 2.88369 0.00049 0.00000 -0.00204 -0.00182 2.88187 R24 2.12105 0.00002 0.00000 0.00104 0.00104 2.12209 R25 2.12617 0.00008 0.00000 0.00149 0.00149 2.12766 R26 2.30708 0.00008 0.00000 -0.00115 -0.00115 2.30594 R27 2.66930 0.00015 0.00000 0.00352 0.00318 2.67249 R28 2.30650 0.00005 0.00000 -0.00091 -0.00091 2.30559 R29 2.64732 0.00056 0.00000 0.00245 0.00188 2.64921 A1 2.04601 0.00088 0.00000 0.01195 0.01119 2.05720 A2 2.10432 0.00015 0.00000 0.00689 0.00722 2.11154 A3 2.13207 -0.00102 0.00000 -0.01948 -0.01916 2.11291 A4 1.67254 -0.00383 0.00000 -0.03762 -0.03677 1.63576 A5 1.53985 -0.00417 0.00000 -0.03951 -0.03852 1.50133 A6 2.06326 0.00047 0.00000 0.01868 0.01751 2.08077 A7 2.02743 0.00348 0.00000 0.03443 0.03189 2.05932 A8 1.71565 -0.00444 0.00000 -0.03836 -0.03756 1.67809 A9 1.64579 -0.00064 0.00000 -0.02239 -0.02223 1.62356 A10 2.08796 -0.00340 0.00000 -0.03066 -0.03013 2.05783 A11 2.01382 0.00105 0.00000 0.00575 0.00416 2.01798 A12 1.56670 -0.00442 0.00000 -0.04429 -0.04335 1.52335 A13 1.84593 -0.00583 0.00000 -0.05305 -0.05246 1.79347 A14 2.01908 0.00092 0.00000 0.02525 0.02425 2.04333 A15 1.99973 0.00448 0.00000 0.03787 0.03466 2.03439 A16 2.22135 0.00283 0.00000 -0.00504 -0.00508 2.21627 A17 1.62473 -0.00548 0.00000 -0.04599 -0.04504 1.57969 A18 1.88821 -0.00649 0.00000 -0.05732 -0.05664 1.83158 A19 1.97748 0.00061 0.00000 0.01449 0.01290 1.99038 A20 2.04275 0.00047 0.00000 0.01182 0.01164 2.05439 A21 2.13453 -0.00060 0.00000 -0.01970 -0.01973 2.11481 A22 2.10515 0.00012 0.00000 0.00694 0.00686 2.11202 A23 1.05259 0.00277 0.00000 0.01294 0.01249 1.06509 A24 1.89809 -0.00297 0.00000 -0.01954 -0.02011 1.87798 A25 1.80791 -0.00446 0.00000 -0.04392 -0.04389 1.76402 A26 2.23061 0.00022 0.00000 -0.00893 -0.00860 2.22201 A27 1.40798 0.00342 0.00000 0.01918 0.01884 1.42682 A28 2.03352 -0.00286 0.00000 -0.03874 -0.03846 1.99506 A29 2.06668 0.00228 0.00000 0.03264 0.03160 2.09828 A30 1.56167 -0.00165 0.00000 -0.03634 -0.03559 1.52608 A31 2.01379 0.00244 0.00000 0.04210 0.03991 2.05370 A32 2.25333 -0.00233 0.00000 -0.01321 -0.01369 2.23964 A33 1.87046 0.00210 0.00000 0.00449 0.00343 1.87388 A34 1.66410 -0.00416 0.00000 -0.03974 -0.03968 1.62442 A35 1.90698 -0.00685 0.00000 -0.08164 -0.08223 1.82475 A36 1.86642 -0.00567 0.00000 -0.05915 -0.05947 1.80695 A37 2.03953 0.00187 0.00000 0.04377 0.04349 2.08302 A38 2.22137 0.00778 0.00000 0.04960 0.04983 2.27120 A39 1.84589 0.00011 0.00000 0.00862 0.00902 1.85491 A40 1.63564 -0.00738 0.00000 -0.08920 -0.08871 1.54693 A41 2.01186 0.00296 0.00000 0.03417 0.02927 2.04113 A42 1.69009 -0.00609 0.00000 -0.05989 -0.05957 1.63052 A43 1.91482 0.00050 0.00000 0.00142 0.00143 1.91625 A44 1.87491 -0.00144 0.00000 -0.00559 -0.00546 1.86945 A45 1.96600 0.00138 0.00000 0.00985 0.00960 1.97560 A46 1.87560 0.00012 0.00000 -0.00203 -0.00208 1.87353 A47 1.92820 -0.00017 0.00000 -0.00151 -0.00134 1.92686 A48 1.90131 -0.00049 0.00000 -0.00283 -0.00288 1.89843 A49 1.96281 0.00129 0.00000 0.01244 0.01167 1.97447 A50 1.91567 -0.00003 0.00000 0.00034 0.00057 1.91624 A51 1.87569 -0.00081 0.00000 -0.00710 -0.00690 1.86879 A52 1.93417 0.00048 0.00000 -0.00005 0.00029 1.93446 A53 1.89966 -0.00111 0.00000 -0.00504 -0.00494 1.89472 A54 1.87264 0.00008 0.00000 -0.00153 -0.00166 1.87098 A55 2.36004 0.00104 0.00000 0.00489 0.00453 2.36457 A56 1.90745 -0.00126 0.00000 -0.00550 -0.00480 1.90265 A57 2.01562 0.00021 0.00000 0.00051 0.00014 2.01576 A58 2.33769 0.00006 0.00000 0.00437 0.00431 2.34200 A59 1.91464 -0.00014 0.00000 -0.00690 -0.00680 1.90785 A60 2.03077 0.00008 0.00000 0.00257 0.00251 2.03329 A61 1.88511 -0.00088 0.00000 -0.00142 -0.00174 1.88337 D1 -1.03349 -0.00149 0.00000 -0.02533 -0.02525 -1.05874 D2 -1.38564 -0.00251 0.00000 -0.03337 -0.03338 -1.41902 D3 -3.02495 0.00045 0.00000 0.01310 0.01347 -3.01148 D4 0.75074 -0.00779 0.00000 -0.08130 -0.08193 0.66881 D5 2.06640 -0.00140 0.00000 -0.04265 -0.04252 2.02389 D6 1.71425 -0.00242 0.00000 -0.05070 -0.05064 1.66361 D7 0.07494 0.00054 0.00000 -0.00423 -0.00379 0.07115 D8 -2.43255 -0.00771 0.00000 -0.09863 -0.09920 -2.53175 D9 0.01924 -0.00033 0.00000 0.00386 0.00409 0.02333 D10 3.11938 -0.00037 0.00000 -0.02175 -0.02123 3.09816 D11 -3.07994 -0.00045 0.00000 0.02080 0.02069 -3.05925 D12 0.02020 -0.00049 0.00000 -0.00482 -0.00462 0.01558 D13 0.99195 0.00097 0.00000 0.00964 0.00943 1.00138 D14 0.97897 0.00101 0.00000 0.01195 0.01161 0.99057 D15 2.96430 0.00004 0.00000 -0.01199 -0.01190 2.95239 D16 -1.06000 -0.00093 0.00000 -0.01024 -0.01011 -1.07012 D17 -1.07299 -0.00089 0.00000 -0.00793 -0.00794 -1.08092 D18 0.91234 -0.00186 0.00000 -0.03187 -0.03145 0.88090 D19 -0.71122 0.00713 0.00000 0.07351 0.07425 -0.63697 D20 -2.87300 0.00562 0.00000 0.06449 0.06505 -2.80795 D21 1.37911 0.00600 0.00000 0.07008 0.07054 1.44965 D22 1.04668 0.00127 0.00000 0.01871 0.01871 1.06540 D23 -1.11509 -0.00025 0.00000 0.00969 0.00951 -1.10558 D24 3.13702 0.00013 0.00000 0.01527 0.01500 -3.13117 D25 1.10170 0.00190 0.00000 0.02590 0.02586 1.12756 D26 -1.06007 0.00038 0.00000 0.01688 0.01665 -1.04342 D27 -3.09115 0.00076 0.00000 0.02246 0.02214 -3.06901 D28 3.04644 -0.00063 0.00000 -0.02253 -0.02219 3.02425 D29 0.88467 -0.00214 0.00000 -0.03155 -0.03139 0.85328 D30 -1.14641 -0.00176 0.00000 -0.02597 -0.02590 -1.17231 D31 0.84574 0.00011 0.00000 0.00351 0.00321 0.84895 D32 -2.25514 0.00016 0.00000 0.02934 0.02915 -2.22599 D33 1.29549 -0.00138 0.00000 -0.01187 -0.01166 1.28383 D34 -1.80539 -0.00132 0.00000 0.01396 0.01428 -1.79111 D35 -3.13235 0.00102 0.00000 -0.02021 -0.02073 3.13010 D36 0.04995 0.00108 0.00000 0.00563 0.00521 0.05516 D37 -0.78249 0.00806 0.00000 0.07352 0.07443 -0.70806 D38 2.39982 0.00811 0.00000 0.09936 0.10037 2.50019 D39 -0.97252 -0.00226 0.00000 -0.01566 -0.01554 -0.98806 D40 0.46450 -0.00165 0.00000 -0.04737 -0.04663 0.41787 D41 -0.96670 -0.00220 0.00000 -0.01822 -0.01815 -0.98485 D42 -2.56107 0.00036 0.00000 0.01119 0.01149 -2.54959 D43 -3.11561 -0.00088 0.00000 -0.00724 -0.00735 -3.12296 D44 -1.67859 -0.00027 0.00000 -0.03895 -0.03844 -1.71703 D45 -3.10978 -0.00082 0.00000 -0.00980 -0.00996 -3.11975 D46 1.57903 0.00174 0.00000 0.01961 0.01967 1.59870 D47 1.02764 0.00186 0.00000 0.01880 0.01881 1.04644 D48 2.46466 0.00247 0.00000 -0.01291 -0.01229 2.45237 D49 1.03346 0.00192 0.00000 0.01623 0.01619 1.04965 D50 -0.56091 0.00448 0.00000 0.04565 0.04583 -0.51508 D51 1.11316 0.00330 0.00000 0.04927 0.04528 1.15844 D52 -2.98155 -0.00097 0.00000 0.00233 0.00283 -2.97871 D53 -3.01971 0.00168 0.00000 0.03200 0.03022 -2.98949 D54 -0.83123 -0.00260 0.00000 -0.01495 -0.01223 -0.84346 D55 2.90886 -0.00615 0.00000 -0.06763 -0.06845 2.84041 D56 -1.34061 -0.00654 0.00000 -0.07240 -0.07319 -1.41380 D57 0.75318 -0.00728 0.00000 -0.07368 -0.07464 0.67854 D58 1.31789 0.00094 0.00000 -0.00015 0.00033 1.31821 D59 -2.93158 0.00055 0.00000 -0.00492 -0.00441 -2.93600 D60 -0.83780 -0.00018 0.00000 -0.00620 -0.00586 -0.84366 D61 0.85478 0.00291 0.00000 0.01545 0.01534 0.87013 D62 2.88850 0.00252 0.00000 0.01068 0.01060 2.89910 D63 -1.30090 0.00178 0.00000 0.00940 0.00916 -1.29174 D64 -1.00562 0.00079 0.00000 0.02839 0.02861 -0.97701 D65 1.02809 0.00040 0.00000 0.02362 0.02387 1.05196 D66 3.12188 -0.00033 0.00000 0.02234 0.02243 -3.13888 D67 -2.05679 0.00240 0.00000 0.04348 0.04338 -2.01341 D68 0.01088 0.00043 0.00000 -0.00018 0.00008 0.01096 D69 1.96093 -0.00325 0.00000 -0.04562 -0.04552 1.91541 D70 -0.03230 0.00011 0.00000 0.00500 0.00412 -0.02818 D71 2.03537 -0.00186 0.00000 -0.03867 -0.03918 1.99619 D72 -2.29777 -0.00553 0.00000 -0.08410 -0.08479 -2.38255 D73 -2.04356 0.00244 0.00000 0.03917 0.03908 -2.00448 D74 0.02411 0.00047 0.00000 -0.00450 -0.00422 0.01989 D75 1.97416 -0.00320 0.00000 -0.04993 -0.04983 1.92433 D76 2.28247 0.00791 0.00000 0.10105 0.10103 2.38349 D77 -1.93305 0.00594 0.00000 0.05739 0.05773 -1.87532 D78 0.01700 0.00227 0.00000 0.01195 0.01212 0.02912 D79 1.08075 0.00102 0.00000 0.01536 0.01510 1.09584 D80 -2.04597 0.00211 0.00000 0.02388 0.02377 -2.02221 D81 2.18600 0.00211 0.00000 0.00987 0.01023 2.19623 D82 -0.94072 0.00320 0.00000 0.01839 0.01890 -0.92182 D83 -0.85418 0.00396 0.00000 0.06373 0.06504 -0.78914 D84 2.30228 0.00505 0.00000 0.07226 0.07372 2.37600 D85 3.08590 -0.00348 0.00000 -0.02464 -0.02512 3.06078 D86 -0.04082 -0.00239 0.00000 -0.01612 -0.01645 -0.05727 D87 0.75088 0.00041 0.00000 0.00895 0.00838 0.75925 D88 -2.37585 0.00150 0.00000 0.01747 0.01705 -2.35880 D89 -1.26597 0.00416 0.00000 0.03227 0.03233 -1.23363 D90 1.89026 0.00470 0.00000 0.02912 0.02909 1.91935 D91 3.13913 -0.00197 0.00000 -0.00089 -0.00069 3.13843 D92 0.01217 -0.00143 0.00000 -0.00404 -0.00394 0.00824 D93 0.85768 -0.00691 0.00000 -0.09416 -0.09562 0.76206 D94 -2.26928 -0.00637 0.00000 -0.09731 -0.09886 -2.36814 D95 -0.84223 0.00381 0.00000 0.02902 0.02991 -0.81232 D96 2.31400 0.00435 0.00000 0.02587 0.02667 2.34067 D97 -0.02843 0.00053 0.00000 0.00321 0.00309 -0.02534 D98 2.12304 0.00179 0.00000 0.01265 0.01264 2.13567 D99 -2.10480 0.00148 0.00000 0.00769 0.00779 -2.09700 D100 -2.17666 -0.00098 0.00000 -0.00458 -0.00472 -2.18139 D101 -0.02520 0.00027 0.00000 0.00485 0.00482 -0.02038 D102 2.03015 -0.00003 0.00000 -0.00011 -0.00002 2.03013 D103 2.05004 -0.00073 0.00000 0.00048 0.00031 2.05035 D104 -2.08168 0.00052 0.00000 0.00992 0.00985 -2.07182 D105 -0.02632 0.00021 0.00000 0.00496 0.00501 -0.02131 D106 0.04846 0.00141 0.00000 0.01339 0.01375 0.06221 D107 -3.08153 0.00224 0.00000 0.01998 0.02044 -3.06109 D108 -0.03771 -0.00002 0.00000 -0.00590 -0.00624 -0.04396 D109 3.11564 0.00041 0.00000 -0.00847 -0.00887 3.10676 Item Value Threshold Converged? Maximum Force 0.017315 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 0.226707 0.001800 NO RMS Displacement 0.053903 0.001200 NO Predicted change in Energy=-1.908661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290552 -0.710135 -0.661478 2 6 0 -1.339368 -1.379385 0.095526 3 6 0 -1.180133 1.313010 -0.016990 4 6 0 -2.222130 0.686844 -0.711695 5 1 0 -3.038345 -1.262820 -1.247843 6 1 0 -2.922482 1.268739 -1.326515 7 6 0 0.560440 -0.523897 -1.240709 8 1 0 0.400336 -1.067703 -2.181632 9 6 0 0.499094 0.888617 -1.215648 10 1 0 0.316679 1.435852 -2.149560 11 1 0 -1.129502 2.415973 -0.072932 12 1 0 -1.294359 -2.485652 0.052464 13 6 0 -0.843564 0.754724 1.330333 14 1 0 0.173632 1.109775 1.645645 15 1 0 -1.587494 1.178593 2.059377 16 6 0 -0.915746 -0.767612 1.384778 17 1 0 0.067959 -1.202870 1.707132 18 1 0 -1.679600 -1.062751 2.157494 19 6 0 1.708647 -0.931909 -0.396704 20 6 0 1.653376 1.344313 -0.375967 21 8 0 2.173269 -1.993307 -0.013864 22 8 0 2.073728 2.435761 -0.028681 23 8 0 2.374226 0.226525 0.067031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387697 0.000000 3 C 2.396145 2.699446 0.000000 4 C 1.399555 2.387505 1.400163 0.000000 5 H 1.099308 2.169044 3.406296 2.180562 0.000000 6 H 2.181181 3.397207 2.180045 1.098680 2.535430 7 C 2.915193 2.475208 2.810927 3.080332 3.673869 8 H 3.111206 2.882562 3.584878 3.480873 3.568551 9 C 3.262704 3.200461 2.106346 2.774840 4.140433 10 H 3.690163 3.963390 2.608331 3.012311 4.399103 11 H 3.386293 3.804888 1.105541 2.142835 4.307855 12 H 2.157446 1.108019 3.801013 3.392554 2.495516 13 C 2.864768 2.514954 1.496743 2.464737 3.941388 14 H 3.834983 3.299691 2.153680 3.387565 4.931357 15 H 3.385946 3.234429 2.120214 2.885034 4.359262 16 C 2.465879 1.488588 2.522666 2.866580 3.417799 17 H 3.378709 2.146858 3.295448 3.829654 4.287726 18 H 2.905891 2.113700 3.259154 3.404066 3.671857 19 C 4.014086 3.119763 3.678164 4.262697 4.834033 20 C 4.456103 4.073986 2.856330 3.945190 5.437790 21 O 4.689524 3.567560 4.709251 5.195162 5.405297 22 O 5.417014 5.120547 3.442139 4.688242 6.426442 23 O 4.813338 4.046053 3.717658 4.684527 5.765672 6 7 8 9 10 6 H 0.000000 7 C 3.918119 0.000000 8 H 4.151061 1.098497 0.000000 9 C 3.444411 1.414067 2.184048 0.000000 10 H 3.346266 2.173947 2.505158 1.097694 0.000000 11 H 2.470303 3.586425 4.350060 2.508175 2.713754 12 H 4.318311 2.993503 3.142253 4.026198 4.777295 13 C 3.412470 3.196303 4.147580 2.881436 3.730918 14 H 4.294756 3.339093 4.409179 2.888224 3.811872 15 H 3.640684 4.289831 5.194562 3.894062 4.626792 16 C 3.940155 3.021871 3.813320 3.392209 4.343463 17 H 4.924896 3.064850 3.905282 3.619783 4.679613 18 H 4.372518 4.105597 4.811878 4.464597 5.364593 19 C 5.211022 1.482294 2.217225 2.334095 3.258277 20 C 4.674156 2.330772 3.263183 1.498363 2.222784 21 O 6.191177 2.503104 2.949450 3.542969 4.446038 22 O 5.292299 3.538167 4.439561 2.506396 2.930045 23 O 5.575240 2.358630 3.260024 2.366380 3.257184 11 12 13 14 15 11 H 0.000000 12 H 4.905999 0.000000 13 C 2.193322 3.512293 0.000000 14 H 2.521471 4.197657 1.122573 0.000000 15 H 2.507510 4.188116 1.124545 1.810379 0.000000 16 C 3.507966 2.206823 1.525019 2.186180 2.166574 17 H 4.206966 2.497873 2.192036 2.315874 2.921637 18 H 4.168804 2.569865 2.164802 2.901091 2.245380 19 C 4.400935 3.410853 3.512999 3.270464 4.620724 20 C 2.997449 4.851941 3.081198 2.516261 4.057290 21 O 5.509405 3.503035 4.296489 4.047424 5.338784 22 O 3.203597 5.964135 3.630895 2.858666 4.398296 23 O 4.133931 4.562306 3.497013 2.848643 4.535538 16 17 18 19 20 16 C 0.000000 17 H 1.122959 0.000000 18 H 1.125908 1.810089 0.000000 19 C 3.176179 2.681678 4.245146 0.000000 20 C 3.763090 3.652532 4.829194 2.276987 0.000000 21 O 3.605627 2.831775 4.519440 1.220249 3.397222 22 O 4.603958 4.502865 5.577313 3.407334 1.220066 23 O 3.680854 3.170484 4.739808 1.414219 1.401900 21 22 23 21 O 0.000000 22 O 4.430212 0.000000 23 O 2.230377 2.231633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521027 0.406451 -0.712403 2 6 0 1.722993 1.244504 0.053438 3 6 0 1.158553 -1.395053 0.087448 4 6 0 2.242626 -0.964905 -0.687289 5 1 0 3.309603 0.813327 -1.361309 6 1 0 2.813796 -1.672489 -1.303883 7 6 0 -0.353264 0.628862 -1.145226 8 1 0 -0.165645 1.100431 -2.119453 9 6 0 -0.501737 -0.774187 -1.050381 10 1 0 -0.454232 -1.383093 -1.962472 11 1 0 0.941203 -2.479013 0.090862 12 1 0 1.840993 2.341871 -0.044366 13 6 0 0.983105 -0.733793 1.418685 14 1 0 -0.056846 -0.916582 1.799817 15 1 0 1.694343 -1.233085 2.132443 16 6 0 1.284123 0.760969 1.391152 17 1 0 0.395350 1.353847 1.737008 18 1 0 2.124527 0.970592 2.110491 19 6 0 -1.379980 1.242583 -0.269785 20 6 0 -1.663350 -1.012648 -0.134474 21 8 0 -1.659667 2.377827 0.079504 22 8 0 -2.221966 -2.011600 0.288142 23 8 0 -2.184326 0.219712 0.284090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322092 0.8029799 0.6311598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 464.1686266419 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=899243. SCF Done: E(RAM1) = -0.259496504631E-01 A.U. after 14 cycles Convg = 0.8762D-08 -V/T = 0.9994 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 0.004853088 0.001294990 -0.003407567 2 6 -0.006981307 -0.001858873 0.002941344 3 6 -0.008539214 0.012946652 0.003250224 4 6 0.003001043 -0.002713017 -0.002100517 5 1 0.002953394 0.000463687 -0.004254329 6 1 0.002370095 -0.000763052 -0.003555021 7 6 0.006151120 -0.000388343 -0.006337798 8 1 -0.012966915 -0.006940176 0.009775125 9 6 0.000365841 -0.012591367 -0.000156329 10 1 -0.012596651 0.007262124 0.006990316 11 1 0.005799715 0.000107279 -0.002341256 12 1 0.007545328 0.004670687 -0.004101166 13 6 0.008486627 -0.004584381 -0.004517887 14 1 0.000185196 -0.000680086 0.000513938 15 1 0.000682629 0.001084379 0.000291868 16 6 0.009395696 0.002826434 -0.005576285 17 1 0.000617083 0.001221455 0.000132579 18 1 0.000647808 -0.001685607 0.000188046 19 6 -0.007201349 -0.002540236 0.006257551 20 6 -0.006030554 0.003062379 0.005453657 21 8 0.001338749 -0.000539359 -0.001081840 22 8 0.000623529 0.000579642 -0.000428001 23 8 -0.000700951 -0.000235213 0.002063348 ------------------------------------------------------------------- Cartesian Forces: Max 0.012966915 RMS 0.005092677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009734294 RMS 0.002382691 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04120 0.00007 0.00057 0.00174 0.00504 Eigenvalues --- 0.00546 0.00832 0.00940 0.01219 0.01299 Eigenvalues --- 0.01458 0.01682 0.01788 0.02084 0.02125 Eigenvalues --- 0.02245 0.02337 0.02444 0.02554 0.03149 Eigenvalues --- 0.03246 0.03323 0.03508 0.03740 0.03906 Eigenvalues --- 0.04708 0.05104 0.05922 0.06345 0.06615 Eigenvalues --- 0.06677 0.09013 0.09374 0.10057 0.10129 Eigenvalues --- 0.10404 0.12998 0.14197 0.15248 0.18227 Eigenvalues --- 0.24258 0.24701 0.25793 0.26928 0.27497 Eigenvalues --- 0.28882 0.30104 0.30984 0.32194 0.32285 Eigenvalues --- 0.32860 0.32976 0.35896 0.36577 0.36705 Eigenvalues --- 0.37922 0.38069 0.41163 0.42941 0.55400 Eigenvalues --- 0.64039 1.18814 1.19421 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R5 R9 1 -0.43348 -0.41719 -0.29887 -0.24857 -0.20349 R19 D40 A16 D8 D44 1 -0.19582 0.13889 0.13581 0.12026 0.11956 RFO step: Lambda0=3.219524788D-04 Lambda=-2.24111490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04476853 RMS(Int)= 0.00086596 Iteration 2 RMS(Cart)= 0.00079025 RMS(Int)= 0.00054344 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00054344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 0.00097 0.00000 -0.00271 -0.00313 2.61924 R2 2.64478 0.00205 0.00000 0.00934 0.00947 2.65424 R3 2.07739 0.00003 0.00000 0.00013 0.00013 2.07753 R4 4.67747 -0.00713 0.00000 -0.08731 -0.08755 4.58991 R5 5.44725 -0.00861 0.00000 -0.15129 -0.15084 5.29641 R6 2.09385 -0.00008 0.00000 -0.00353 -0.00346 2.09039 R7 2.81302 -0.00031 0.00000 -0.00382 -0.00404 2.80898 R8 2.64592 0.00094 0.00000 -0.00323 -0.00269 2.64324 R9 5.31188 -0.00076 0.00000 0.03796 0.03761 5.34949 R10 3.98042 -0.00973 0.00000 -0.02267 -0.02254 3.95787 R11 2.08917 0.00061 0.00000 -0.00246 -0.00272 2.08645 R12 2.82843 0.00021 0.00000 -0.00407 -0.00381 2.82463 R13 2.07620 0.00007 0.00000 0.00032 0.00032 2.07652 R14 2.07586 0.00083 0.00000 -0.00562 -0.00589 2.06997 R15 2.67220 -0.00063 0.00000 -0.00611 -0.00583 2.66637 R16 5.65690 -0.00727 0.00000 -0.12101 -0.12120 5.53570 R17 2.80113 -0.00082 0.00000 -0.00200 -0.00176 2.79937 R18 2.07434 -0.00023 0.00000 -0.00367 -0.00367 2.07067 R19 4.73976 -0.00473 0.00000 -0.01598 -0.01562 4.72415 R20 2.83150 -0.00007 0.00000 -0.00177 -0.00172 2.82978 R21 2.12136 0.00010 0.00000 0.00167 0.00167 2.12302 R22 2.12508 0.00015 0.00000 0.00116 0.00116 2.12625 R23 2.88187 0.00020 0.00000 -0.00327 -0.00322 2.87865 R24 2.12209 0.00011 0.00000 0.00164 0.00164 2.12373 R25 2.12766 0.00013 0.00000 0.00110 0.00110 2.12876 R26 2.30594 0.00064 0.00000 0.00008 0.00008 2.30602 R27 2.67249 0.00071 0.00000 0.00078 0.00044 2.67293 R28 2.30559 0.00061 0.00000 0.00015 0.00015 2.30574 R29 2.64921 0.00116 0.00000 0.00234 0.00190 2.65111 A1 2.05720 0.00054 0.00000 0.00663 0.00596 2.06316 A2 2.11154 0.00033 0.00000 0.00164 0.00191 2.11344 A3 2.11291 -0.00088 0.00000 -0.00921 -0.00895 2.10396 A4 1.63576 -0.00252 0.00000 -0.02893 -0.02864 1.60713 A5 1.50133 -0.00288 0.00000 -0.03447 -0.03404 1.46729 A6 2.08077 0.00043 0.00000 0.01163 0.01089 2.09166 A7 2.05932 0.00226 0.00000 0.02409 0.02273 2.08205 A8 1.67809 -0.00271 0.00000 -0.01591 -0.01542 1.66267 A9 1.62356 -0.00091 0.00000 -0.02901 -0.02885 1.59470 A10 2.05783 -0.00188 0.00000 -0.00368 -0.00323 2.05459 A11 2.01798 0.00029 0.00000 0.00051 -0.00025 2.01773 A12 1.52335 -0.00318 0.00000 -0.04630 -0.04565 1.47770 A13 1.79347 -0.00395 0.00000 -0.05396 -0.05353 1.73994 A14 2.04333 0.00081 0.00000 0.02232 0.02114 2.06447 A15 2.03439 0.00263 0.00000 0.02735 0.02499 2.05938 A16 2.21627 0.00148 0.00000 -0.00646 -0.00633 2.20994 A17 1.57969 -0.00356 0.00000 -0.03423 -0.03356 1.54612 A18 1.83158 -0.00398 0.00000 -0.04097 -0.04049 1.79109 A19 1.99038 0.00049 0.00000 0.01251 0.01123 2.00161 A20 2.05439 0.00011 0.00000 0.00603 0.00624 2.06064 A21 2.11481 -0.00047 0.00000 -0.00819 -0.00848 2.10633 A22 2.11202 0.00034 0.00000 0.00038 0.00006 2.11208 A23 1.06509 0.00184 0.00000 0.01162 0.01131 1.07640 A24 1.87798 -0.00172 0.00000 -0.01048 -0.01078 1.86720 A25 1.76402 -0.00302 0.00000 -0.03836 -0.03837 1.72566 A26 2.22201 -0.00007 0.00000 -0.01129 -0.01119 2.21082 A27 1.42682 0.00235 0.00000 0.02170 0.02155 1.44837 A28 1.99506 -0.00197 0.00000 -0.03017 -0.03001 1.96505 A29 2.09828 0.00161 0.00000 0.03005 0.02914 2.12742 A30 1.52608 -0.00166 0.00000 -0.04229 -0.04168 1.48439 A31 2.05370 0.00172 0.00000 0.03207 0.02991 2.08361 A32 2.23964 -0.00121 0.00000 -0.00031 -0.00048 2.23916 A33 1.87388 0.00107 0.00000 0.00173 0.00113 1.87502 A34 1.62442 -0.00292 0.00000 -0.03846 -0.03841 1.58601 A35 1.82475 -0.00500 0.00000 -0.07556 -0.07555 1.74920 A36 1.80695 -0.00362 0.00000 -0.04193 -0.04185 1.76511 A37 2.08302 0.00206 0.00000 0.04265 0.04228 2.12530 A38 2.27120 0.00469 0.00000 0.03277 0.03274 2.30394 A39 1.85491 -0.00019 0.00000 0.00159 0.00164 1.85655 A40 1.54693 -0.00546 0.00000 -0.07952 -0.07890 1.46803 A41 2.04113 0.00177 0.00000 0.02563 0.02201 2.06314 A42 1.63052 -0.00372 0.00000 -0.03888 -0.03850 1.59202 A43 1.91625 0.00059 0.00000 0.00469 0.00458 1.92083 A44 1.86945 -0.00068 0.00000 -0.00214 -0.00209 1.86735 A45 1.97560 0.00064 0.00000 0.00595 0.00604 1.98164 A46 1.87353 -0.00018 0.00000 -0.00596 -0.00594 1.86759 A47 1.92686 -0.00029 0.00000 -0.00673 -0.00665 1.92021 A48 1.89843 -0.00016 0.00000 0.00369 0.00354 1.90197 A49 1.97447 0.00102 0.00000 0.01049 0.01005 1.98452 A50 1.91624 0.00010 0.00000 0.00001 0.00023 1.91647 A51 1.86879 -0.00057 0.00000 -0.00367 -0.00364 1.86515 A52 1.93446 0.00004 0.00000 -0.00350 -0.00331 1.93115 A53 1.89472 -0.00065 0.00000 -0.00105 -0.00100 1.89372 A54 1.87098 -0.00001 0.00000 -0.00301 -0.00309 1.86789 A55 2.36457 0.00053 0.00000 0.00165 0.00140 2.36597 A56 1.90265 -0.00067 0.00000 -0.00163 -0.00113 1.90152 A57 2.01576 0.00012 0.00000 -0.00009 -0.00035 2.01541 A58 2.34200 0.00014 0.00000 0.00211 0.00199 2.34398 A59 1.90785 -0.00031 0.00000 -0.00188 -0.00167 1.90618 A60 2.03329 0.00017 0.00000 -0.00015 -0.00027 2.03301 A61 1.88337 0.00002 0.00000 -0.00016 -0.00040 1.88297 D1 -1.05874 -0.00142 0.00000 -0.03462 -0.03448 -1.09323 D2 -1.41902 -0.00225 0.00000 -0.04646 -0.04652 -1.46554 D3 -3.01148 0.00043 0.00000 0.00672 0.00703 -3.00444 D4 0.66881 -0.00556 0.00000 -0.06506 -0.06525 0.60356 D5 2.02389 -0.00159 0.00000 -0.05294 -0.05282 1.97106 D6 1.66361 -0.00242 0.00000 -0.06478 -0.06486 1.59875 D7 0.07115 0.00025 0.00000 -0.01160 -0.01130 0.05984 D8 -2.53175 -0.00574 0.00000 -0.08338 -0.08359 -2.61534 D9 0.02333 -0.00006 0.00000 0.00310 0.00327 0.02660 D10 3.09816 -0.00054 0.00000 -0.02682 -0.02666 3.07150 D11 -3.05925 0.00006 0.00000 0.02104 0.02112 -3.03813 D12 0.01558 -0.00041 0.00000 -0.00888 -0.00881 0.00677 D13 1.00138 0.00094 0.00000 0.01434 0.01393 1.01530 D14 0.99057 0.00092 0.00000 0.01754 0.01704 1.00762 D15 2.95239 0.00023 0.00000 -0.00039 -0.00069 2.95170 D16 -1.07012 -0.00059 0.00000 -0.00340 -0.00323 -1.07335 D17 -1.08092 -0.00062 0.00000 -0.00021 -0.00011 -1.08103 D18 0.88090 -0.00130 0.00000 -0.01814 -0.01785 0.86305 D19 -0.63697 0.00503 0.00000 0.05782 0.05816 -0.57881 D20 -2.80795 0.00416 0.00000 0.05476 0.05495 -2.75300 D21 1.44965 0.00445 0.00000 0.06033 0.06048 1.51012 D22 1.06540 0.00105 0.00000 0.02020 0.02024 1.08563 D23 -1.10558 0.00018 0.00000 0.01714 0.01703 -1.08855 D24 -3.13117 0.00047 0.00000 0.02271 0.02255 -3.10862 D25 1.12756 0.00152 0.00000 0.02607 0.02608 1.15364 D26 -1.04342 0.00065 0.00000 0.02300 0.02287 -1.02055 D27 -3.06901 0.00093 0.00000 0.02857 0.02839 -3.04061 D28 3.02425 -0.00076 0.00000 -0.01447 -0.01417 3.01009 D29 0.85328 -0.00163 0.00000 -0.01754 -0.01738 0.83590 D30 -1.17231 -0.00135 0.00000 -0.01196 -0.01186 -1.18417 D31 0.84895 -0.00016 0.00000 -0.00445 -0.00494 0.84401 D32 -2.22599 0.00035 0.00000 0.02576 0.02543 -2.20056 D33 1.28383 -0.00059 0.00000 -0.01332 -0.01319 1.27064 D34 -1.79111 -0.00008 0.00000 0.01690 0.01719 -1.77392 D35 3.13010 -0.00012 0.00000 -0.03302 -0.03361 3.09649 D36 0.05516 0.00039 0.00000 -0.00280 -0.00324 0.05192 D37 -0.70806 0.00556 0.00000 0.05852 0.05904 -0.64901 D38 2.50019 0.00607 0.00000 0.08874 0.08942 2.58960 D39 -0.98806 -0.00167 0.00000 -0.02056 -0.02072 -1.00878 D40 0.41787 -0.00202 0.00000 -0.05779 -0.05733 0.36054 D41 -0.98485 -0.00177 0.00000 -0.02378 -0.02404 -1.00889 D42 -2.54959 0.00011 0.00000 0.00452 0.00450 -2.54508 D43 -3.12296 -0.00061 0.00000 -0.00745 -0.00767 -3.13063 D44 -1.71703 -0.00096 0.00000 -0.04468 -0.04428 -1.76131 D45 -3.11975 -0.00072 0.00000 -0.01067 -0.01099 -3.13074 D46 1.59870 0.00116 0.00000 0.01763 0.01755 1.61625 D47 1.04644 0.00119 0.00000 0.00913 0.00925 1.05569 D48 2.45237 0.00084 0.00000 -0.02810 -0.02736 2.42500 D49 1.04965 0.00108 0.00000 0.00591 0.00593 1.05558 D50 -0.51508 0.00296 0.00000 0.03421 0.03447 -0.48062 D51 1.15844 0.00186 0.00000 0.03356 0.03107 1.18951 D52 -2.97871 -0.00010 0.00000 0.00860 0.00856 -2.97015 D53 -2.98949 0.00126 0.00000 0.02160 0.02074 -2.96875 D54 -0.84346 -0.00070 0.00000 -0.00336 -0.00176 -0.84523 D55 2.84041 -0.00459 0.00000 -0.05895 -0.05945 2.78096 D56 -1.41380 -0.00487 0.00000 -0.06474 -0.06526 -1.47906 D57 0.67854 -0.00513 0.00000 -0.05801 -0.05862 0.61992 D58 1.31821 0.00079 0.00000 0.01035 0.01066 1.32887 D59 -2.93600 0.00051 0.00000 0.00456 0.00485 -2.93115 D60 -0.84366 0.00025 0.00000 0.01129 0.01149 -0.83216 D61 0.87013 0.00154 0.00000 0.02031 0.02022 0.89035 D62 2.89910 0.00126 0.00000 0.01452 0.01441 2.91351 D63 -1.29174 0.00100 0.00000 0.02124 0.02105 -1.27069 D64 -0.97701 0.00101 0.00000 0.03347 0.03360 -0.94341 D65 1.05196 0.00073 0.00000 0.02768 0.02779 1.07975 D66 -3.13888 0.00047 0.00000 0.03440 0.03443 -3.10445 D67 -2.01341 0.00216 0.00000 0.04514 0.04537 -1.96804 D68 0.01096 0.00041 0.00000 -0.00191 -0.00174 0.00922 D69 1.91541 -0.00231 0.00000 -0.03660 -0.03661 1.87880 D70 -0.02818 -0.00002 0.00000 0.00502 0.00459 -0.02359 D71 1.99619 -0.00177 0.00000 -0.04204 -0.04252 1.95367 D72 -2.38255 -0.00449 0.00000 -0.07673 -0.07738 -2.45994 D73 -2.00448 0.00203 0.00000 0.03978 0.03987 -1.96462 D74 0.01989 0.00029 0.00000 -0.00727 -0.00724 0.01264 D75 1.92433 -0.00243 0.00000 -0.04196 -0.04211 1.88222 D76 2.38349 0.00586 0.00000 0.09245 0.09273 2.47623 D77 -1.87532 0.00411 0.00000 0.04539 0.04562 -1.82970 D78 0.02912 0.00139 0.00000 0.01071 0.01076 0.03988 D79 1.09584 0.00068 0.00000 0.01419 0.01399 1.10983 D80 -2.02221 0.00131 0.00000 0.01802 0.01790 -2.00430 D81 2.19623 0.00149 0.00000 0.01162 0.01180 2.20802 D82 -0.92182 0.00212 0.00000 0.01545 0.01571 -0.90611 D83 -0.78914 0.00354 0.00000 0.07142 0.07246 -0.71667 D84 2.37600 0.00417 0.00000 0.07525 0.07638 2.45238 D85 3.06078 -0.00212 0.00000 -0.01288 -0.01310 3.04768 D86 -0.05727 -0.00149 0.00000 -0.00905 -0.00919 -0.06646 D87 0.75925 0.00021 0.00000 0.00486 0.00427 0.76352 D88 -2.35880 0.00084 0.00000 0.00869 0.00818 -2.35062 D89 -1.23363 0.00232 0.00000 0.01924 0.01938 -1.21425 D90 1.91935 0.00230 0.00000 0.01014 0.01027 1.92962 D91 3.13843 -0.00082 0.00000 0.00006 0.00013 3.13856 D92 0.00824 -0.00084 0.00000 -0.00904 -0.00899 -0.00075 D93 0.76206 -0.00535 0.00000 -0.08868 -0.08948 0.67257 D94 -2.36814 -0.00536 0.00000 -0.09778 -0.09860 -2.46674 D95 -0.81232 0.00257 0.00000 0.01886 0.01935 -0.79297 D96 2.34067 0.00255 0.00000 0.00976 0.01023 2.35090 D97 -0.02534 0.00023 0.00000 0.00252 0.00230 -0.02304 D98 2.13567 0.00115 0.00000 0.00765 0.00756 2.14323 D99 -2.09700 0.00076 0.00000 0.00134 0.00132 -2.09569 D100 -2.18139 -0.00079 0.00000 -0.00286 -0.00303 -2.18442 D101 -0.02038 0.00013 0.00000 0.00227 0.00223 -0.01815 D102 2.03013 -0.00026 0.00000 -0.00404 -0.00401 2.02612 D103 2.05035 -0.00032 0.00000 0.00605 0.00589 2.05624 D104 -2.07182 0.00060 0.00000 0.01118 0.01115 -2.06067 D105 -0.02131 0.00021 0.00000 0.00487 0.00491 -0.01640 D106 0.06221 0.00092 0.00000 0.00322 0.00340 0.06561 D107 -3.06109 0.00140 0.00000 0.00617 0.00640 -3.05469 D108 -0.04396 -0.00007 0.00000 0.00345 0.00330 -0.04066 D109 3.10676 -0.00009 0.00000 -0.00387 -0.00401 3.10276 Item Value Threshold Converged? Maximum Force 0.009734 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.179198 0.001800 NO RMS Displacement 0.044842 0.001200 NO Predicted change in Energy=-1.208090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252865 -0.706057 -0.688835 2 6 0 -1.322071 -1.372971 0.092161 3 6 0 -1.190752 1.340070 -0.008237 4 6 0 -2.200572 0.696887 -0.731464 5 1 0 -2.966676 -1.257957 -1.316939 6 1 0 -2.875738 1.263503 -1.387638 7 6 0 0.527290 -0.540006 -1.244054 8 1 0 0.326038 -1.107367 -2.159180 9 6 0 0.458495 0.868889 -1.210134 10 1 0 0.221851 1.456651 -2.104119 11 1 0 -1.119576 2.439919 -0.073865 12 1 0 -1.253351 -2.476026 0.045256 13 6 0 -0.803360 0.767444 1.316996 14 1 0 0.223268 1.121724 1.604520 15 1 0 -1.520259 1.184199 2.077495 16 6 0 -0.861831 -0.754059 1.362854 17 1 0 0.136282 -1.180372 1.654432 18 1 0 -1.596595 -1.059697 2.160155 19 6 0 1.647114 -0.950874 -0.365637 20 6 0 1.589343 1.325919 -0.341412 21 8 0 2.097044 -2.012664 0.033460 22 8 0 1.996348 2.416634 0.023889 23 8 0 2.298684 0.206897 0.119855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386040 0.000000 3 C 2.403733 2.718072 0.000000 4 C 1.404566 2.394668 1.398742 0.000000 5 H 1.099379 2.168759 3.408277 2.179705 0.000000 6 H 2.180702 3.399217 2.178942 1.098848 2.524089 7 C 2.839913 2.428877 2.830830 3.038731 3.567712 8 H 2.995614 2.802739 3.594045 3.417231 3.402060 9 C 3.178628 3.145206 2.094417 2.707276 4.033196 10 H 3.578345 3.900526 2.530171 2.886097 4.260922 11 H 3.399955 3.821871 1.104102 2.153868 4.316399 12 H 2.161182 1.106189 3.816984 3.401162 2.504945 13 C 2.880213 2.520051 1.494729 2.480598 3.964820 14 H 3.838163 3.301334 2.155948 3.392979 4.936958 15 H 3.429629 3.243446 2.117344 2.930963 4.424752 16 C 2.479255 1.486450 2.524570 2.878131 3.444645 17 H 3.379925 2.145828 3.298198 3.831121 4.296907 18 H 2.944910 2.109526 3.259680 3.436835 3.742541 19 C 3.920998 3.033778 3.664647 4.201622 4.720840 20 C 4.360296 3.993535 2.800023 3.861512 5.327792 21 O 4.598982 3.478937 4.695973 5.137731 5.294754 22 O 5.321182 5.037625 3.364167 4.598067 6.319180 23 O 4.712118 3.950521 3.671055 4.605229 5.651034 6 7 8 9 10 6 H 0.000000 7 C 3.854071 0.000000 8 H 4.058038 1.095379 0.000000 9 C 3.362192 1.410981 2.196320 0.000000 10 H 3.185233 2.195369 2.566724 1.095753 0.000000 11 H 2.488787 3.600204 4.361373 2.499910 2.624534 12 H 4.320810 2.929365 3.037637 3.961676 4.718261 13 C 3.443235 3.168444 4.107829 2.826474 3.637320 14 H 4.310098 3.311820 4.375483 2.835760 3.723733 15 H 3.721660 4.265915 5.158439 3.850115 4.538180 16 C 3.961260 2.961663 3.733709 3.316246 4.252236 17 H 4.929399 2.994024 3.819027 3.536810 4.592158 18 H 4.429480 4.045937 4.728154 4.393368 5.274731 19 C 5.138496 1.481362 2.233053 2.331850 3.293914 20 C 4.586440 2.329033 3.289544 1.497455 2.234785 21 O 6.122201 2.502976 2.960354 3.540440 4.485726 22 O 5.201859 3.536598 4.469262 2.506655 2.932375 23 O 5.492139 2.357105 3.288254 2.365037 3.289556 11 12 13 14 15 11 H 0.000000 12 H 4.919207 0.000000 13 C 2.198103 3.512821 0.000000 14 H 2.521476 4.189930 1.123455 0.000000 15 H 2.523039 4.195054 1.125161 1.807622 0.000000 16 C 3.511708 2.203298 1.523317 2.180460 2.168198 17 H 4.203652 2.489828 2.188785 2.304280 2.917928 18 H 4.179199 2.568385 2.163003 2.894690 2.246715 19 C 4.386021 3.302669 3.433467 3.194451 4.534278 20 C 2.941227 4.762898 2.964327 2.386316 3.942184 21 O 5.493966 3.382306 4.217679 3.975382 5.242413 22 O 3.117543 5.873595 3.497187 2.705364 4.254729 23 O 4.087593 4.452032 3.371949 2.710810 4.401341 16 17 18 19 20 16 C 0.000000 17 H 1.123828 0.000000 18 H 1.126490 1.809193 0.000000 19 C 3.053068 2.532975 4.112556 0.000000 20 C 3.638555 3.517992 4.700978 2.277654 0.000000 21 O 3.479414 2.676724 4.367373 1.220293 3.397709 22 O 4.473847 4.365428 5.436703 3.407903 1.220146 23 O 3.529496 2.992562 4.576055 1.414453 1.402904 21 22 23 21 O 0.000000 22 O 4.430453 0.000000 23 O 2.230375 2.232387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477969 0.434468 -0.673036 2 6 0 1.669152 1.256651 0.095688 3 6 0 1.157649 -1.412782 0.115859 4 6 0 2.229152 -0.947746 -0.653623 5 1 0 3.246067 0.854673 -1.337933 6 1 0 2.802040 -1.629719 -1.297190 7 6 0 -0.311038 0.638732 -1.167826 8 1 0 -0.055279 1.134714 -2.110399 9 6 0 -0.438923 -0.763305 -1.073981 10 1 0 -0.308979 -1.414137 -1.945879 11 1 0 0.931913 -2.493437 0.099476 12 1 0 1.754062 2.355604 0.002170 13 6 0 0.887074 -0.738301 1.422028 14 1 0 -0.171523 -0.932783 1.744051 15 1 0 1.557378 -1.220659 2.186233 16 6 0 1.158650 0.760459 1.400568 17 1 0 0.237431 1.334323 1.692159 18 1 0 1.948470 0.991693 2.169785 19 6 0 -1.340325 1.238142 -0.287083 20 6 0 -1.600611 -1.021293 -0.164975 21 8 0 -1.627461 2.367901 0.073905 22 8 0 -2.146805 -2.028277 0.255041 23 8 0 -2.134994 0.204072 0.260530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272190 0.8408773 0.6534068 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 467.2258325628 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=899243. SCF Done: E(RAM1) = -0.376343146868E-01 A.U. after 14 cycles Convg = 0.9063D-08 -V/T = 0.9992 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 0.004840798 0.003472962 -0.000524138 2 6 -0.004990027 0.001022436 -0.001310326 3 6 -0.009632011 0.005602797 0.001369537 4 6 0.003804083 -0.003399862 0.001003115 5 1 0.002538273 0.000356498 -0.003021015 6 1 0.001880715 -0.000502425 -0.002255071 7 6 0.003883505 0.001056941 -0.004540843 8 1 -0.010219114 -0.005624645 0.008415082 9 6 0.003469682 -0.009413767 -0.002255877 10 1 -0.008577652 0.004375051 0.005026179 11 1 0.003756956 0.000285822 -0.001509023 12 1 0.005546661 0.003609258 -0.003527996 13 6 0.004228240 -0.002657108 -0.002814793 14 1 -0.000497954 -0.000151567 0.001045936 15 1 0.000545337 0.000507968 0.000405718 16 6 0.005101966 0.001758359 -0.002999794 17 1 0.000325521 0.000937115 0.000259119 18 1 0.000740770 -0.001380788 0.000426153 19 6 -0.004661995 -0.001669936 0.003711156 20 6 -0.003578176 0.002147774 0.002854664 21 8 0.001400000 -0.000823224 -0.001136334 22 8 0.000817202 0.000729850 -0.000626970 23 8 -0.000722782 -0.000239509 0.002005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.010219114 RMS 0.003675142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006393928 RMS 0.001482525 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04118 0.00005 0.00051 0.00175 0.00489 Eigenvalues --- 0.00547 0.00778 0.00926 0.01214 0.01309 Eigenvalues --- 0.01425 0.01668 0.01798 0.02072 0.02113 Eigenvalues --- 0.02239 0.02361 0.02462 0.02722 0.03133 Eigenvalues --- 0.03249 0.03355 0.03494 0.03779 0.03866 Eigenvalues --- 0.04746 0.05068 0.05866 0.06302 0.06614 Eigenvalues --- 0.06663 0.09009 0.09286 0.10002 0.10058 Eigenvalues --- 0.10358 0.12921 0.14159 0.15170 0.18205 Eigenvalues --- 0.24222 0.24633 0.25778 0.26886 0.27520 Eigenvalues --- 0.28859 0.30089 0.30936 0.32194 0.32284 Eigenvalues --- 0.32853 0.32996 0.35885 0.36569 0.36660 Eigenvalues --- 0.37908 0.38065 0.41155 0.42924 0.55338 Eigenvalues --- 0.64051 1.18814 1.19421 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R5 R9 1 -0.43413 -0.41660 -0.29466 -0.24428 -0.20286 R19 D40 A16 D8 D44 1 -0.19664 0.13698 0.13486 0.12196 0.11854 RFO step: Lambda0=3.117163250D-05 Lambda=-1.34989545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.03129851 RMS(Int)= 0.00062156 Iteration 2 RMS(Cart)= 0.00056321 RMS(Int)= 0.00026831 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00026831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61924 -0.00186 0.00000 -0.00553 -0.00602 2.61321 R2 2.65424 -0.00184 0.00000 -0.00036 -0.00029 2.65395 R3 2.07753 -0.00010 0.00000 0.00041 0.00041 2.07794 R4 4.58991 -0.00472 0.00000 -0.10653 -0.10654 4.48337 R5 5.29641 -0.00639 0.00000 -0.17483 -0.17476 5.12165 R6 2.09039 0.00014 0.00000 -0.00225 -0.00226 2.08813 R7 2.80898 0.00040 0.00000 0.00045 0.00059 2.80958 R8 2.64324 -0.00269 0.00000 -0.01068 -0.01014 2.63310 R9 5.34949 -0.00055 0.00000 0.03800 0.03775 5.38724 R10 3.95787 -0.00420 0.00000 0.02794 0.02788 3.98576 R11 2.08645 0.00036 0.00000 -0.00163 -0.00166 2.08479 R12 2.82463 0.00064 0.00000 -0.00122 -0.00127 2.82336 R13 2.07652 -0.00007 0.00000 0.00073 0.00073 2.07725 R14 2.06997 0.00002 0.00000 -0.00148 -0.00165 2.06832 R15 2.66637 -0.00145 0.00000 -0.01261 -0.01265 2.65372 R16 5.53570 -0.00569 0.00000 -0.14419 -0.14411 5.39159 R17 2.79937 -0.00023 0.00000 0.00046 0.00047 2.79983 R18 2.07067 0.00010 0.00000 -0.00126 -0.00126 2.06942 R19 4.72415 -0.00196 0.00000 0.02031 0.02049 4.74464 R20 2.82978 0.00017 0.00000 -0.00147 -0.00139 2.82839 R21 2.12302 -0.00024 0.00000 -0.00036 -0.00036 2.12266 R22 2.12625 0.00011 0.00000 0.00098 0.00098 2.12722 R23 2.87865 -0.00023 0.00000 -0.00230 -0.00217 2.87648 R24 2.12373 0.00000 0.00000 0.00048 0.00048 2.12420 R25 2.12876 0.00019 0.00000 0.00060 0.00060 2.12935 R26 2.30602 0.00086 0.00000 0.00040 0.00040 2.30642 R27 2.67293 0.00076 0.00000 -0.00038 -0.00054 2.67239 R28 2.30574 0.00074 0.00000 0.00034 0.00034 2.30608 R29 2.65111 0.00106 0.00000 0.00386 0.00376 2.65487 A1 2.06316 0.00087 0.00000 0.00308 0.00261 2.06577 A2 2.11344 -0.00017 0.00000 0.00025 0.00041 2.11386 A3 2.10396 -0.00071 0.00000 -0.00443 -0.00425 2.09972 A4 1.60713 -0.00209 0.00000 -0.02769 -0.02781 1.57931 A5 1.46729 -0.00222 0.00000 -0.03741 -0.03737 1.42992 A6 2.09166 0.00077 0.00000 0.00750 0.00690 2.09856 A7 2.08205 0.00081 0.00000 0.01016 0.00990 2.09195 A8 1.66267 -0.00028 0.00000 0.02069 0.02084 1.68351 A9 1.59470 -0.00112 0.00000 -0.03253 -0.03238 1.56232 A10 2.05459 0.00027 0.00000 0.03706 0.03737 2.09196 A11 2.01773 -0.00010 0.00000 -0.00194 -0.00179 2.01594 A12 1.47770 -0.00252 0.00000 -0.04763 -0.04739 1.43031 A13 1.73994 -0.00299 0.00000 -0.05745 -0.05722 1.68272 A14 2.06447 0.00096 0.00000 0.01859 0.01738 2.08185 A15 2.05938 0.00119 0.00000 0.01397 0.01316 2.07253 A16 2.20994 0.00035 0.00000 -0.01056 -0.01036 2.19959 A17 1.54612 -0.00088 0.00000 -0.00380 -0.00375 1.54237 A18 1.79109 -0.00129 0.00000 -0.00489 -0.00486 1.78622 A19 2.00161 -0.00016 0.00000 0.00584 0.00548 2.00710 A20 2.06064 0.00076 0.00000 0.00381 0.00432 2.06495 A21 2.10633 -0.00054 0.00000 -0.00552 -0.00594 2.10038 A22 2.11208 -0.00027 0.00000 -0.00044 -0.00082 2.11126 A23 1.07640 0.00048 0.00000 0.00643 0.00620 1.08260 A24 1.86720 -0.00113 0.00000 0.00297 0.00273 1.86994 A25 1.72566 -0.00133 0.00000 -0.00980 -0.00977 1.71588 A26 2.21082 -0.00052 0.00000 -0.01983 -0.02001 2.19080 A27 1.44837 0.00099 0.00000 0.01904 0.01902 1.46739 A28 1.96505 -0.00064 0.00000 -0.00085 -0.00071 1.96435 A29 2.12742 0.00088 0.00000 0.01970 0.01946 2.14687 A30 1.48439 -0.00139 0.00000 -0.04599 -0.04566 1.43873 A31 2.08361 0.00075 0.00000 0.01007 0.00889 2.09250 A32 2.23916 -0.00061 0.00000 0.01563 0.01558 2.25474 A33 1.87502 0.00071 0.00000 0.00391 0.00399 1.87901 A34 1.58601 -0.00145 0.00000 -0.01840 -0.01859 1.56742 A35 1.74920 -0.00329 0.00000 -0.05796 -0.05781 1.69139 A36 1.76511 -0.00169 0.00000 -0.00621 -0.00602 1.75909 A37 2.12530 0.00119 0.00000 0.02933 0.02914 2.15444 A38 2.30394 0.00241 0.00000 0.00947 0.00938 2.31332 A39 1.85655 0.00032 0.00000 0.00148 0.00126 1.85781 A40 1.46803 -0.00338 0.00000 -0.05460 -0.05436 1.41367 A41 2.06314 0.00057 0.00000 0.00882 0.00757 2.07071 A42 1.59202 -0.00188 0.00000 -0.00773 -0.00755 1.58447 A43 1.92083 0.00081 0.00000 0.00964 0.00955 1.93039 A44 1.86735 -0.00013 0.00000 -0.00059 -0.00044 1.86692 A45 1.98164 -0.00019 0.00000 0.00050 0.00040 1.98204 A46 1.86759 -0.00048 0.00000 -0.00952 -0.00953 1.85806 A47 1.92021 -0.00017 0.00000 -0.00573 -0.00559 1.91462 A48 1.90197 0.00013 0.00000 0.00516 0.00507 1.90703 A49 1.98452 0.00003 0.00000 0.00361 0.00370 1.98822 A50 1.91647 0.00044 0.00000 0.00340 0.00350 1.91997 A51 1.86515 -0.00016 0.00000 -0.00125 -0.00142 1.86373 A52 1.93115 0.00005 0.00000 -0.00371 -0.00378 1.92737 A53 1.89372 -0.00011 0.00000 0.00304 0.00304 1.89676 A54 1.86789 -0.00028 0.00000 -0.00558 -0.00556 1.86233 A55 2.36597 0.00025 0.00000 0.00035 0.00033 2.36631 A56 1.90152 -0.00049 0.00000 -0.00264 -0.00261 1.89892 A57 2.01541 0.00024 0.00000 0.00240 0.00238 2.01779 A58 2.34398 0.00018 0.00000 0.00229 0.00221 2.34619 A59 1.90618 -0.00049 0.00000 -0.00158 -0.00143 1.90476 A60 2.03301 0.00031 0.00000 -0.00071 -0.00078 2.03223 A61 1.88297 -0.00008 0.00000 -0.00064 -0.00076 1.88221 D1 -1.09323 -0.00150 0.00000 -0.04007 -0.03994 -1.13316 D2 -1.46554 -0.00210 0.00000 -0.05412 -0.05442 -1.51995 D3 -3.00444 0.00058 0.00000 0.00611 0.00640 -2.99804 D4 0.60356 -0.00293 0.00000 -0.03093 -0.03092 0.57264 D5 1.97106 -0.00177 0.00000 -0.05652 -0.05646 1.91460 D6 1.59875 -0.00237 0.00000 -0.07056 -0.07094 1.52781 D7 0.05984 0.00031 0.00000 -0.01034 -0.01012 0.04972 D8 -2.61534 -0.00320 0.00000 -0.04738 -0.04745 -2.66278 D9 0.02660 0.00000 0.00000 -0.00016 -0.00024 0.02636 D10 3.07150 -0.00051 0.00000 -0.02528 -0.02544 3.04606 D11 -3.03813 0.00024 0.00000 0.01598 0.01594 -3.02219 D12 0.00677 -0.00027 0.00000 -0.00915 -0.00927 -0.00249 D13 1.01530 0.00014 0.00000 0.01659 0.01587 1.03118 D14 1.00762 0.00016 0.00000 0.01916 0.01854 1.02615 D15 2.95170 0.00009 0.00000 0.02044 0.01983 2.97153 D16 -1.07335 -0.00038 0.00000 0.00791 0.00776 -1.06558 D17 -1.08103 -0.00036 0.00000 0.01048 0.01043 -1.07061 D18 0.86305 -0.00044 0.00000 0.01175 0.01172 0.87477 D19 -0.57881 0.00310 0.00000 0.02948 0.02948 -0.54933 D20 -2.75300 0.00267 0.00000 0.02904 0.02898 -2.72401 D21 1.51012 0.00286 0.00000 0.03457 0.03453 1.54466 D22 1.08563 0.00064 0.00000 0.01079 0.01078 1.09641 D23 -1.08855 0.00021 0.00000 0.01035 0.01028 -1.07828 D24 -3.10862 0.00040 0.00000 0.01588 0.01583 -3.09279 D25 1.15364 0.00088 0.00000 0.01123 0.01123 1.16487 D26 -1.02055 0.00045 0.00000 0.01080 0.01073 -1.00982 D27 -3.04061 0.00065 0.00000 0.01633 0.01628 -3.02434 D28 3.01009 -0.00048 0.00000 -0.00833 -0.00822 3.00186 D29 0.83590 -0.00091 0.00000 -0.00876 -0.00872 0.82718 D30 -1.18417 -0.00071 0.00000 -0.00323 -0.00317 -1.18734 D31 0.84401 0.00028 0.00000 -0.00288 -0.00347 0.84055 D32 -2.20056 0.00081 0.00000 0.02263 0.02220 -2.17836 D33 1.27064 -0.00017 0.00000 -0.00757 -0.00750 1.26314 D34 -1.77392 0.00036 0.00000 0.01794 0.01816 -1.75577 D35 3.09649 -0.00056 0.00000 -0.03884 -0.03947 3.05702 D36 0.05192 -0.00003 0.00000 -0.01333 -0.01381 0.03811 D37 -0.64901 0.00280 0.00000 0.02909 0.02931 -0.61970 D38 2.58960 0.00333 0.00000 0.05460 0.05497 2.64458 D39 -1.00878 -0.00097 0.00000 -0.02734 -0.02761 -1.03639 D40 0.36054 -0.00184 0.00000 -0.06894 -0.06866 0.29188 D41 -1.00889 -0.00099 0.00000 -0.03066 -0.03101 -1.03990 D42 -2.54508 0.00009 0.00000 -0.01869 -0.01883 -2.56392 D43 -3.13063 -0.00028 0.00000 -0.00890 -0.00934 -3.13996 D44 -1.76131 -0.00115 0.00000 -0.05050 -0.05039 -1.81170 D45 -3.13074 -0.00030 0.00000 -0.01222 -0.01274 3.13971 D46 1.61625 0.00078 0.00000 -0.00025 -0.00056 1.61569 D47 1.05569 0.00053 0.00000 -0.00908 -0.00924 1.04645 D48 2.42500 -0.00034 0.00000 -0.05068 -0.05029 2.37471 D49 1.05558 0.00051 0.00000 -0.01240 -0.01265 1.04293 D50 -0.48062 0.00158 0.00000 -0.00043 -0.00047 -0.48108 D51 1.18951 0.00093 0.00000 0.00868 0.00811 1.19762 D52 -2.97015 -0.00015 0.00000 -0.00378 -0.00404 -2.97419 D53 -2.96875 0.00067 0.00000 0.00091 0.00086 -2.96789 D54 -0.84523 -0.00041 0.00000 -0.01155 -0.01128 -0.85651 D55 2.78096 -0.00270 0.00000 -0.02829 -0.02845 2.75251 D56 -1.47906 -0.00292 0.00000 -0.03490 -0.03504 -1.51410 D57 0.61992 -0.00296 0.00000 -0.02855 -0.02877 0.59116 D58 1.32887 0.00074 0.00000 0.02909 0.02913 1.35801 D59 -2.93115 0.00051 0.00000 0.02249 0.02254 -2.90861 D60 -0.83216 0.00048 0.00000 0.02884 0.02881 -0.80335 D61 0.89035 0.00123 0.00000 0.03828 0.03823 0.92858 D62 2.91351 0.00101 0.00000 0.03168 0.03163 2.94515 D63 -1.27069 0.00097 0.00000 0.03803 0.03791 -1.23278 D64 -0.94341 0.00090 0.00000 0.04143 0.04136 -0.90205 D65 1.07975 0.00067 0.00000 0.03483 0.03477 1.11452 D66 -3.10445 0.00064 0.00000 0.04118 0.04105 -3.06341 D67 -1.96804 0.00187 0.00000 0.04647 0.04678 -1.92126 D68 0.00922 0.00012 0.00000 -0.00051 -0.00047 0.00875 D69 1.87880 -0.00090 0.00000 -0.00479 -0.00480 1.87400 D70 -0.02359 -0.00003 0.00000 0.00416 0.00414 -0.01946 D71 1.95367 -0.00177 0.00000 -0.04282 -0.04312 1.91055 D72 -2.45994 -0.00279 0.00000 -0.04710 -0.04745 -2.50738 D73 -1.96462 0.00184 0.00000 0.04125 0.04129 -1.92333 D74 0.01264 0.00010 0.00000 -0.00573 -0.00597 0.00668 D75 1.88222 -0.00092 0.00000 -0.01001 -0.01029 1.87193 D76 2.47623 0.00354 0.00000 0.05468 0.05503 2.53126 D77 -1.82970 0.00180 0.00000 0.00770 0.00777 -1.82192 D78 0.03988 0.00078 0.00000 0.00342 0.00345 0.04333 D79 1.10983 0.00065 0.00000 0.00929 0.00942 1.11925 D80 -2.00430 0.00085 0.00000 0.00345 0.00363 -2.00068 D81 2.20802 0.00068 0.00000 0.01250 0.01237 2.22039 D82 -0.90611 0.00088 0.00000 0.00665 0.00658 -0.89954 D83 -0.71667 0.00262 0.00000 0.06305 0.06332 -0.65336 D84 2.45238 0.00282 0.00000 0.05720 0.05753 2.50990 D85 3.04768 -0.00090 0.00000 0.00977 0.00964 3.05732 D86 -0.06646 -0.00070 0.00000 0.00392 0.00385 -0.06260 D87 0.76352 0.00018 0.00000 -0.00049 -0.00052 0.76300 D88 -2.35062 0.00038 0.00000 -0.00634 -0.00631 -2.35692 D89 -1.21425 0.00125 0.00000 0.00380 0.00377 -1.21048 D90 1.92962 0.00125 0.00000 0.00120 0.00116 1.93078 D91 3.13856 -0.00059 0.00000 -0.00712 -0.00707 3.13149 D92 -0.00075 -0.00059 0.00000 -0.00972 -0.00968 -0.01043 D93 0.67257 -0.00354 0.00000 -0.06614 -0.06617 0.60641 D94 -2.46674 -0.00353 0.00000 -0.06873 -0.06877 -2.53551 D95 -0.79297 0.00133 0.00000 0.00032 0.00027 -0.79270 D96 2.35090 0.00133 0.00000 -0.00228 -0.00233 2.34857 D97 -0.02304 0.00010 0.00000 0.00086 0.00062 -0.02242 D98 2.14323 0.00074 0.00000 0.00517 0.00506 2.14830 D99 -2.09569 0.00037 0.00000 -0.00189 -0.00201 -2.09769 D100 -2.18442 -0.00069 0.00000 -0.00776 -0.00791 -2.19233 D101 -0.01815 -0.00005 0.00000 -0.00345 -0.00346 -0.02161 D102 2.02612 -0.00042 0.00000 -0.01051 -0.01054 2.01558 D103 2.05624 -0.00008 0.00000 0.00400 0.00383 2.06008 D104 -2.06067 0.00056 0.00000 0.00831 0.00828 -2.05239 D105 -0.01640 0.00018 0.00000 0.00125 0.00121 -0.01520 D106 0.06561 0.00030 0.00000 -0.01025 -0.01015 0.05546 D107 -3.05469 0.00045 0.00000 -0.01477 -0.01463 -3.06931 D108 -0.04066 0.00016 0.00000 0.01218 0.01210 -0.02856 D109 3.10276 0.00016 0.00000 0.01010 0.01002 3.11277 Item Value Threshold Converged? Maximum Force 0.006394 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.165384 0.001800 NO RMS Displacement 0.031292 0.001200 NO Predicted change in Energy=-6.366254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205157 -0.699687 -0.711402 2 6 0 -1.293017 -1.359699 0.091507 3 6 0 -1.206994 1.360267 0.016871 4 6 0 -2.175273 0.704107 -0.740356 5 1 0 -2.879158 -1.254234 -1.380216 6 1 0 -2.823477 1.259167 -1.433217 7 6 0 0.495769 -0.549704 -1.239993 8 1 0 0.245325 -1.137342 -2.128757 9 6 0 0.433561 0.852834 -1.207748 10 1 0 0.148180 1.464226 -2.070287 11 1 0 -1.116764 2.457360 -0.056281 12 1 0 -1.196671 -2.459117 0.036726 13 6 0 -0.812027 0.780849 1.336143 14 1 0 0.207500 1.143257 1.637714 15 1 0 -1.532928 1.183906 2.100995 16 6 0 -0.845655 -0.740632 1.367082 17 1 0 0.159283 -1.149417 1.661276 18 1 0 -1.574167 -1.069366 2.161372 19 6 0 1.618373 -0.969948 -0.369179 20 6 0 1.573682 1.307945 -0.351494 21 8 0 2.068317 -2.035821 0.019534 22 8 0 1.993387 2.397349 0.003804 23 8 0 2.276026 0.184385 0.115468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382852 0.000000 3 C 2.402108 2.722350 0.000000 4 C 1.404411 2.393673 1.393378 0.000000 5 H 1.099596 2.166319 3.403469 2.177149 0.000000 6 H 2.177256 3.394930 2.173935 1.099234 2.514576 7 C 2.756248 2.372497 2.850807 2.992682 3.450530 8 H 2.864489 2.710260 3.598750 3.343334 3.215022 9 C 3.101534 3.092643 2.109171 2.654541 3.929834 10 H 3.473800 3.837312 2.490689 2.782972 4.126863 11 H 3.403047 3.823983 1.103224 2.159235 4.316801 12 H 2.161559 1.104990 3.819450 3.401104 2.508034 13 C 2.885349 2.522383 1.494056 2.485192 3.974066 14 H 3.838711 3.302590 2.162179 3.394949 4.937948 15 H 3.450998 3.250465 2.116816 2.952302 4.458216 16 C 2.483952 1.486764 2.523374 2.880356 3.456381 17 H 3.379710 2.148853 3.296862 3.827995 4.300441 18 H 2.964396 2.108952 3.261414 3.453485 3.778892 19 C 3.848317 2.973270 3.682613 4.163170 4.618528 20 C 4.294153 3.940881 2.805457 3.817132 5.239353 21 O 4.536750 3.429415 4.718166 5.108101 5.200739 22 O 5.266016 4.992350 3.364245 4.560544 6.244299 23 O 4.641799 3.888810 3.677479 4.562522 5.557214 6 7 8 9 10 6 H 0.000000 7 C 3.785069 0.000000 8 H 3.955323 1.094506 0.000000 9 C 3.290022 1.404287 2.201021 0.000000 10 H 3.046089 2.205929 2.604038 1.095088 0.000000 11 H 2.498898 3.611630 4.367188 2.510755 2.577328 12 H 4.316580 2.853107 2.918176 3.895560 4.651962 13 C 3.456020 3.180751 4.099144 2.833382 3.604548 14 H 4.316350 3.351181 4.403279 2.869164 3.722339 15 H 3.763221 4.275887 5.142098 3.863220 4.506029 16 C 3.968961 2.938148 3.683545 3.287139 4.202930 17 H 4.926867 2.981651 3.791029 3.509350 4.555856 18 H 4.461379 4.015466 4.660512 4.367699 5.224223 19 C 5.082437 1.481608 2.238168 2.330131 3.313675 20 C 4.528522 2.324261 3.301913 1.496720 2.238466 21 O 6.074297 2.503569 2.957316 3.538782 4.506063 22 O 5.153898 3.531999 4.483033 2.507278 2.928713 23 O 5.436775 2.354884 3.302614 2.364826 3.308058 11 12 13 14 15 11 H 0.000000 12 H 4.918006 0.000000 13 C 2.200545 3.511953 0.000000 14 H 2.519952 4.184729 1.123263 0.000000 15 H 2.539432 4.200701 1.125678 1.801492 0.000000 16 C 3.510928 2.201420 1.522167 2.175182 2.171363 17 H 4.193702 2.488592 2.185196 2.293303 2.915703 18 H 4.191061 2.566717 2.164522 2.888643 2.254457 19 C 4.396058 3.210429 3.446775 3.237873 4.546597 20 C 2.940545 4.692156 2.969437 2.418785 3.959938 21 O 5.508100 3.292358 4.238333 4.023392 5.260046 22 O 3.111310 5.810578 3.501220 2.726132 4.278498 23 O 4.087412 4.365080 3.373705 2.741435 4.410158 16 17 18 19 20 16 C 0.000000 17 H 1.124080 0.000000 18 H 1.126806 1.805922 0.000000 19 C 3.023016 2.506772 4.075032 0.000000 20 C 3.606018 3.477125 4.677078 2.278401 0.000000 21 O 3.461883 2.669352 4.334651 1.220505 3.400456 22 O 4.445854 4.323275 5.422237 3.408584 1.220324 23 O 3.488136 2.940944 4.536695 1.414169 1.404895 21 22 23 21 O 0.000000 22 O 4.433832 0.000000 23 O 2.231964 2.233734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416415 0.477430 -0.688737 2 6 0 1.612204 1.270874 0.108741 3 6 0 1.190951 -1.418587 0.131922 4 6 0 2.213636 -0.912102 -0.667510 5 1 0 3.136827 0.922379 -1.390263 6 1 0 2.771578 -1.565255 -1.353372 7 6 0 -0.294621 0.645286 -1.156722 8 1 0 0.004242 1.168248 -2.070579 9 6 0 -0.404379 -0.752391 -1.076262 10 1 0 -0.217482 -1.422093 -1.922303 11 1 0 0.964889 -2.497912 0.099389 12 1 0 1.650309 2.371402 0.017156 13 6 0 0.902598 -0.752198 1.437672 14 1 0 -0.146021 -0.975826 1.772497 15 1 0 1.587066 -1.216169 2.201470 16 6 0 1.123595 0.753658 1.414198 17 1 0 0.183990 1.292857 1.714136 18 1 0 1.906217 1.015494 2.181425 19 6 0 -1.335424 1.229147 -0.278657 20 6 0 -1.570432 -1.035018 -0.181491 21 8 0 -1.641382 2.354530 0.081252 22 8 0 -2.111928 -2.052063 0.220492 23 8 0 -2.117799 0.181319 0.259694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203390 0.8563772 0.6631351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.3401028716 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=899243. SCF Done: E(RAM1) = -0.436802337776E-01 A.U. after 15 cycles Convg = 0.3435D-08 -V/T = 0.9991 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 0.001650329 0.001849714 -0.000378172 2 6 -0.002791886 -0.000009869 -0.000546894 3 6 -0.008315986 0.004168657 0.003858242 4 6 0.001004453 -0.000866921 0.000168790 5 1 0.002101063 0.000322609 -0.002280269 6 1 0.001382126 -0.000277254 -0.001507066 7 6 0.002986888 -0.002831804 -0.005452349 8 1 -0.008257147 -0.004450611 0.007470216 9 6 0.007309962 -0.003820739 -0.003708490 10 1 -0.006237208 0.002710327 0.003917785 11 1 0.002518228 0.000313339 -0.001054839 12 1 0.004350822 0.002794990 -0.002965929 13 6 0.002902904 -0.001545466 -0.002342457 14 1 0.000067255 0.000532399 -0.000280949 15 1 0.000089855 -0.000014568 0.000143219 16 6 0.003107294 0.000788220 -0.001550511 17 1 0.000246035 0.000588360 -0.000129221 18 1 0.000594238 -0.000888040 0.000348686 19 6 -0.002246422 -0.001030561 0.003439743 20 6 -0.002916040 0.001785071 0.003428186 21 8 0.000876321 -0.000117319 -0.001250005 22 8 0.000494303 -0.000005811 -0.000808254 23 8 -0.000917386 0.000005277 0.001480537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008315986 RMS 0.002917281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004738063 RMS 0.001005850 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04122 0.00016 0.00160 0.00227 0.00487 Eigenvalues --- 0.00547 0.00865 0.01106 0.01216 0.01319 Eigenvalues --- 0.01466 0.01657 0.01789 0.02062 0.02106 Eigenvalues --- 0.02235 0.02378 0.02466 0.02660 0.03115 Eigenvalues --- 0.03252 0.03348 0.03482 0.03708 0.03894 Eigenvalues --- 0.04685 0.05017 0.05833 0.06281 0.06612 Eigenvalues --- 0.06658 0.09024 0.09274 0.09992 0.10029 Eigenvalues --- 0.10316 0.12935 0.14139 0.15128 0.18204 Eigenvalues --- 0.24183 0.24564 0.25767 0.26845 0.27521 Eigenvalues --- 0.28865 0.30097 0.30902 0.32194 0.32284 Eigenvalues --- 0.32848 0.33009 0.35872 0.36566 0.36641 Eigenvalues --- 0.37895 0.38064 0.41154 0.42916 0.55319 Eigenvalues --- 0.63938 1.18815 1.19421 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R5 R9 1 -0.44143 -0.39982 -0.27087 -0.21393 -0.20917 R19 D40 A16 D8 D44 1 -0.20209 0.14260 0.13559 0.12748 0.12416 RFO step: Lambda0=4.744710003D-05 Lambda=-8.76052199D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.02507137 RMS(Int)= 0.00029590 Iteration 2 RMS(Cart)= 0.00026464 RMS(Int)= 0.00014920 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61321 0.00020 0.00000 0.00516 0.00505 2.61827 R2 2.65395 -0.00013 0.00000 -0.00425 -0.00410 2.64985 R3 2.07794 -0.00006 0.00000 -0.00006 -0.00006 2.07788 R4 4.48337 -0.00283 0.00000 -0.12661 -0.12662 4.35675 R5 5.12165 -0.00474 0.00000 -0.17605 -0.17580 4.94585 R6 2.08813 -0.00005 0.00000 -0.00145 -0.00159 2.08654 R7 2.80958 0.00026 0.00000 0.00099 0.00096 2.81053 R8 2.63310 -0.00064 0.00000 -0.00256 -0.00232 2.63078 R9 5.38724 0.00103 0.00000 0.04119 0.04102 5.42826 R10 3.98576 -0.00135 0.00000 0.03542 0.03536 4.02112 R11 2.08479 0.00029 0.00000 -0.00109 -0.00109 2.08370 R12 2.82336 -0.00075 0.00000 -0.00468 -0.00462 2.81874 R13 2.07725 -0.00001 0.00000 0.00004 0.00004 2.07730 R14 2.06832 -0.00016 0.00000 -0.00332 -0.00360 2.06472 R15 2.65372 0.00098 0.00000 0.00515 0.00507 2.65879 R16 5.39159 -0.00410 0.00000 -0.16508 -0.16503 5.22656 R17 2.79983 0.00046 0.00000 0.00322 0.00321 2.80305 R18 2.06942 0.00005 0.00000 -0.00215 -0.00215 2.06727 R19 4.74464 -0.00068 0.00000 0.03313 0.03316 4.77780 R20 2.82839 0.00003 0.00000 -0.00545 -0.00539 2.82300 R21 2.12266 0.00016 0.00000 0.00101 0.00101 2.12367 R22 2.12722 0.00003 0.00000 0.00023 0.00023 2.12745 R23 2.87648 0.00031 0.00000 0.00043 0.00046 2.87694 R24 2.12420 -0.00003 0.00000 0.00031 0.00031 2.12451 R25 2.12935 0.00012 0.00000 -0.00034 -0.00034 2.12901 R26 2.30642 0.00003 0.00000 0.00006 0.00006 2.30648 R27 2.67239 0.00066 0.00000 -0.00234 -0.00244 2.66996 R28 2.30608 -0.00007 0.00000 -0.00009 -0.00009 2.30599 R29 2.65487 0.00063 0.00000 0.00279 0.00274 2.65761 A1 2.06577 0.00040 0.00000 0.00241 0.00239 2.06816 A2 2.11386 -0.00005 0.00000 -0.00309 -0.00313 2.11073 A3 2.09972 -0.00038 0.00000 -0.00050 -0.00052 2.09919 A4 1.57931 -0.00089 0.00000 0.00272 0.00278 1.58209 A5 1.42992 -0.00100 0.00000 -0.00484 -0.00491 1.42501 A6 2.09856 0.00038 0.00000 -0.00015 -0.00014 2.09842 A7 2.09195 0.00040 0.00000 0.00314 0.00286 2.09481 A8 1.68351 -0.00059 0.00000 0.01056 0.01057 1.69408 A9 1.56232 -0.00106 0.00000 -0.03601 -0.03605 1.52627 A10 2.09196 -0.00018 0.00000 0.02616 0.02647 2.11843 A11 2.01594 0.00020 0.00000 0.00311 0.00321 2.01914 A12 1.43031 -0.00121 0.00000 -0.02415 -0.02395 1.40635 A13 1.68272 -0.00129 0.00000 -0.02532 -0.02522 1.65750 A14 2.08185 0.00035 0.00000 0.00809 0.00770 2.08955 A15 2.07253 0.00084 0.00000 0.01085 0.01016 2.08270 A16 2.19959 0.00018 0.00000 -0.00252 -0.00246 2.19713 A17 1.54237 -0.00113 0.00000 -0.01998 -0.01986 1.52251 A18 1.78622 -0.00137 0.00000 -0.02555 -0.02542 1.76080 A19 2.00710 0.00008 0.00000 0.00692 0.00656 2.01366 A20 2.06495 0.00019 0.00000 -0.00035 -0.00003 2.06492 A21 2.10038 -0.00016 0.00000 0.00000 -0.00022 2.10016 A22 2.11126 -0.00008 0.00000 -0.00138 -0.00159 2.10967 A23 1.08260 0.00034 0.00000 0.00565 0.00547 1.08807 A24 1.86994 -0.00044 0.00000 0.00592 0.00574 1.87567 A25 1.71588 -0.00087 0.00000 -0.00859 -0.00848 1.70740 A26 2.19080 -0.00058 0.00000 -0.01793 -0.01805 2.17275 A27 1.46739 0.00073 0.00000 0.02064 0.02079 1.48818 A28 1.96435 -0.00075 0.00000 -0.00306 -0.00303 1.96132 A29 2.14687 0.00073 0.00000 0.01469 0.01459 2.16146 A30 1.43873 -0.00130 0.00000 -0.03953 -0.03945 1.39928 A31 2.09250 0.00092 0.00000 0.01159 0.01103 2.10352 A32 2.25474 -0.00005 0.00000 0.02089 0.02103 2.27577 A33 1.87901 -0.00015 0.00000 -0.00397 -0.00395 1.87506 A34 1.56742 -0.00082 0.00000 -0.01343 -0.01340 1.55402 A35 1.69139 -0.00214 0.00000 -0.03321 -0.03306 1.65833 A36 1.75909 -0.00119 0.00000 -0.01548 -0.01537 1.74372 A37 2.15444 0.00083 0.00000 0.01460 0.01431 2.16875 A38 2.31332 0.00094 0.00000 -0.00033 -0.00036 2.31296 A39 1.85781 0.00035 0.00000 0.00351 0.00335 1.86116 A40 1.41367 -0.00216 0.00000 -0.03095 -0.03078 1.38289 A41 2.07071 0.00051 0.00000 0.01259 0.01186 2.08257 A42 1.58447 -0.00120 0.00000 -0.01049 -0.01041 1.57406 A43 1.93039 -0.00045 0.00000 -0.00598 -0.00609 1.92430 A44 1.86692 -0.00011 0.00000 0.00294 0.00292 1.86984 A45 1.98204 0.00046 0.00000 0.00198 0.00220 1.98423 A46 1.85806 0.00006 0.00000 0.00000 0.00004 1.85810 A47 1.91462 0.00030 0.00000 0.00076 0.00073 1.91535 A48 1.90703 -0.00030 0.00000 0.00029 0.00018 1.90722 A49 1.98822 -0.00011 0.00000 -0.00087 -0.00076 1.98746 A50 1.91997 -0.00002 0.00000 -0.00123 -0.00123 1.91874 A51 1.86373 0.00020 0.00000 0.00448 0.00441 1.86814 A52 1.92737 0.00024 0.00000 -0.00191 -0.00192 1.92545 A53 1.89676 -0.00015 0.00000 0.00219 0.00213 1.89888 A54 1.86233 -0.00017 0.00000 -0.00251 -0.00249 1.85984 A55 2.36631 0.00004 0.00000 -0.00325 -0.00324 2.36307 A56 1.89892 -0.00026 0.00000 0.00144 0.00142 1.90034 A57 2.01779 0.00022 0.00000 0.00181 0.00182 2.01961 A58 2.34619 0.00012 0.00000 0.00279 0.00274 2.34894 A59 1.90476 -0.00036 0.00000 -0.00107 -0.00098 1.90377 A60 2.03223 0.00024 0.00000 -0.00172 -0.00176 2.03047 A61 1.88221 0.00041 0.00000 0.00126 0.00116 1.88337 D1 -1.13316 -0.00090 0.00000 -0.02432 -0.02434 -1.15750 D2 -1.51995 -0.00134 0.00000 -0.03846 -0.03874 -1.55869 D3 -2.99804 0.00058 0.00000 0.00669 0.00662 -2.99142 D4 0.57264 -0.00206 0.00000 -0.01026 -0.01022 0.56242 D5 1.91460 -0.00129 0.00000 -0.03867 -0.03863 1.87598 D6 1.52781 -0.00173 0.00000 -0.05281 -0.05302 1.47479 D7 0.04972 0.00019 0.00000 -0.00766 -0.00766 0.04206 D8 -2.66278 -0.00245 0.00000 -0.02461 -0.02450 -2.68729 D9 0.02636 0.00000 0.00000 -0.00502 -0.00500 0.02136 D10 3.04606 -0.00051 0.00000 -0.02104 -0.02104 3.02502 D11 -3.02219 0.00037 0.00000 0.00936 0.00933 -3.01286 D12 -0.00249 -0.00015 0.00000 -0.00667 -0.00671 -0.00920 D13 1.03118 0.00000 0.00000 0.00177 0.00162 1.03280 D14 1.02615 0.00020 0.00000 0.00841 0.00825 1.03440 D15 2.97153 -0.00042 0.00000 0.00243 0.00224 2.97378 D16 -1.06558 -0.00024 0.00000 -0.00257 -0.00251 -1.06809 D17 -1.07061 -0.00004 0.00000 0.00408 0.00412 -1.06649 D18 0.87477 -0.00066 0.00000 -0.00191 -0.00189 0.87288 D19 -0.54933 0.00197 0.00000 0.00805 0.00803 -0.54130 D20 -2.72401 0.00175 0.00000 0.01220 0.01211 -2.71191 D21 1.54466 0.00186 0.00000 0.01334 0.01326 1.55791 D22 1.09641 0.00066 0.00000 0.01787 0.01795 1.11436 D23 -1.07828 0.00044 0.00000 0.02202 0.02203 -1.05625 D24 -3.09279 0.00054 0.00000 0.02316 0.02318 -3.06961 D25 1.16487 0.00079 0.00000 0.02104 0.02118 1.18605 D26 -1.00982 0.00057 0.00000 0.02519 0.02526 -0.98456 D27 -3.02434 0.00067 0.00000 0.02633 0.02641 -2.99792 D28 3.00186 -0.00059 0.00000 -0.00735 -0.00729 2.99457 D29 0.82718 -0.00081 0.00000 -0.00320 -0.00321 0.82397 D30 -1.18734 -0.00071 0.00000 -0.00207 -0.00206 -1.18940 D31 0.84055 -0.00021 0.00000 -0.01886 -0.01903 0.82152 D32 -2.17836 0.00031 0.00000 -0.00283 -0.00300 -2.18136 D33 1.26314 -0.00020 0.00000 -0.02221 -0.02215 1.24099 D34 -1.75577 0.00032 0.00000 -0.00618 -0.00612 -1.76189 D35 3.05702 -0.00064 0.00000 -0.03420 -0.03429 3.02273 D36 0.03811 -0.00011 0.00000 -0.01817 -0.01826 0.01985 D37 -0.61970 0.00195 0.00000 0.02021 0.02035 -0.59935 D38 2.64458 0.00248 0.00000 0.03624 0.03638 2.68096 D39 -1.03639 -0.00068 0.00000 -0.01260 -0.01275 -1.04913 D40 0.29188 -0.00161 0.00000 -0.04101 -0.04089 0.25099 D41 -1.03990 -0.00068 0.00000 -0.01191 -0.01205 -1.05194 D42 -2.56392 -0.00019 0.00000 -0.00633 -0.00651 -2.57043 D43 -3.13996 -0.00025 0.00000 -0.00380 -0.00388 3.13935 D44 -1.81170 -0.00117 0.00000 -0.03220 -0.03202 -1.84372 D45 3.13971 -0.00025 0.00000 -0.00310 -0.00318 3.13653 D46 1.61569 0.00025 0.00000 0.00247 0.00235 1.61805 D47 1.04645 0.00051 0.00000 0.00469 0.00475 1.05120 D48 2.37471 -0.00041 0.00000 -0.02371 -0.02339 2.35132 D49 1.04293 0.00051 0.00000 0.00539 0.00545 1.04839 D50 -0.48108 0.00101 0.00000 0.01096 0.01098 -0.47010 D51 1.19762 0.00035 0.00000 0.00877 0.00836 1.20598 D52 -2.97419 -0.00005 0.00000 0.00823 0.00806 -2.96613 D53 -2.96789 0.00046 0.00000 0.00525 0.00530 -2.96259 D54 -0.85651 0.00006 0.00000 0.00472 0.00500 -0.85151 D55 2.75251 -0.00153 0.00000 -0.02320 -0.02333 2.72918 D56 -1.51410 -0.00175 0.00000 -0.02464 -0.02480 -1.53891 D57 0.59116 -0.00192 0.00000 -0.02104 -0.02120 0.56996 D58 1.35801 0.00060 0.00000 0.01712 0.01722 1.37522 D59 -2.90861 0.00038 0.00000 0.01568 0.01575 -2.89286 D60 -0.80335 0.00021 0.00000 0.01928 0.01935 -0.78400 D61 0.92858 0.00056 0.00000 0.01908 0.01904 0.94762 D62 2.94515 0.00034 0.00000 0.01764 0.01757 2.96271 D63 -1.23278 0.00017 0.00000 0.02124 0.02117 -1.21161 D64 -0.90205 0.00102 0.00000 0.02924 0.02929 -0.87276 D65 1.11452 0.00080 0.00000 0.02779 0.02782 1.14234 D66 -3.06341 0.00063 0.00000 0.03139 0.03142 -3.03198 D67 -1.92126 0.00145 0.00000 0.02474 0.02491 -1.89635 D68 0.00875 -0.00025 0.00000 -0.01078 -0.01071 -0.00196 D69 1.87400 -0.00111 0.00000 -0.02281 -0.02279 1.85122 D70 -0.01946 -0.00001 0.00000 -0.00511 -0.00519 -0.02464 D71 1.91055 -0.00171 0.00000 -0.04063 -0.04080 1.86974 D72 -2.50738 -0.00257 0.00000 -0.05266 -0.05288 -2.56026 D73 -1.92333 0.00136 0.00000 0.02246 0.02248 -1.90085 D74 0.00668 -0.00035 0.00000 -0.01306 -0.01314 -0.00646 D75 1.87193 -0.00121 0.00000 -0.02509 -0.02522 1.84671 D76 2.53126 0.00267 0.00000 0.03357 0.03370 2.56495 D77 -1.82192 0.00097 0.00000 -0.00195 -0.00192 -1.82384 D78 0.04333 0.00011 0.00000 -0.01398 -0.01400 0.02933 D79 1.11925 0.00046 0.00000 0.01624 0.01632 1.13557 D80 -2.00068 0.00070 0.00000 0.01631 0.01639 -1.98429 D81 2.22039 0.00053 0.00000 0.01914 0.01908 2.23947 D82 -0.89954 0.00077 0.00000 0.01921 0.01915 -0.88039 D83 -0.65336 0.00211 0.00000 0.05687 0.05712 -0.59624 D84 2.50990 0.00235 0.00000 0.05694 0.05719 2.56709 D85 3.05732 -0.00040 0.00000 0.01814 0.01812 3.07544 D86 -0.06260 -0.00016 0.00000 0.01821 0.01819 -0.04442 D87 0.76300 0.00004 0.00000 0.00223 0.00198 0.76498 D88 -2.35692 0.00028 0.00000 0.00230 0.00205 -2.35488 D89 -1.21048 0.00049 0.00000 0.00329 0.00329 -1.20720 D90 1.93078 0.00054 0.00000 0.00407 0.00405 1.93484 D91 3.13149 -0.00005 0.00000 0.00455 0.00462 3.13611 D92 -0.01043 0.00001 0.00000 0.00533 0.00539 -0.00504 D93 0.60641 -0.00261 0.00000 -0.04140 -0.04156 0.56485 D94 -2.53551 -0.00255 0.00000 -0.04061 -0.04079 -2.57630 D95 -0.79270 0.00056 0.00000 0.00076 0.00080 -0.79189 D96 2.34857 0.00062 0.00000 0.00155 0.00157 2.35014 D97 -0.02242 0.00016 0.00000 0.00891 0.00881 -0.01362 D98 2.14830 0.00024 0.00000 0.00510 0.00508 2.15338 D99 -2.09769 0.00008 0.00000 0.00228 0.00224 -2.09546 D100 -2.19233 0.00018 0.00000 0.01472 0.01463 -2.17770 D101 -0.02161 0.00026 0.00000 0.01092 0.01091 -0.01070 D102 2.01558 0.00010 0.00000 0.00809 0.00806 2.02365 D103 2.06008 0.00011 0.00000 0.01412 0.01407 2.07414 D104 -2.05239 0.00019 0.00000 0.01032 0.01034 -2.04205 D105 -0.01520 0.00003 0.00000 0.00749 0.00750 -0.00770 D106 0.05546 0.00019 0.00000 -0.01449 -0.01449 0.04097 D107 -3.06931 0.00037 0.00000 -0.01437 -0.01436 -3.08368 D108 -0.02856 -0.00012 0.00000 0.00589 0.00585 -0.02270 D109 3.11277 -0.00007 0.00000 0.00652 0.00646 3.11924 Item Value Threshold Converged? Maximum Force 0.004738 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.111761 0.001800 NO RMS Displacement 0.025027 0.001200 NO Predicted change in Energy=-3.825007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181797 -0.689921 -0.726221 2 6 0 -1.261373 -1.344482 0.076308 3 6 0 -1.227658 1.378525 0.026866 4 6 0 -2.176227 0.712194 -0.744043 5 1 0 -2.833331 -1.250444 -1.412051 6 1 0 -2.816407 1.260931 -1.449326 7 6 0 0.470950 -0.566623 -1.231091 8 1 0 0.186183 -1.168900 -2.097088 9 6 0 0.422075 0.839240 -1.204166 10 1 0 0.116957 1.461174 -2.050826 11 1 0 -1.127664 2.473544 -0.055396 12 1 0 -1.143424 -2.440134 0.007166 13 6 0 -0.806979 0.794612 1.333381 14 1 0 0.212888 1.171471 1.617588 15 1 0 -1.519268 1.181883 2.114460 16 6 0 -0.817035 -0.727620 1.354595 17 1 0 0.197435 -1.120834 1.637713 18 1 0 -1.530667 -1.074841 2.154253 19 6 0 1.590770 -0.989211 -0.354949 20 6 0 1.549940 1.289823 -0.334375 21 8 0 2.039809 -2.058033 0.026746 22 8 0 1.971944 2.376376 0.026715 23 8 0 2.240990 0.161958 0.143301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385527 0.000000 3 C 2.399164 2.723665 0.000000 4 C 1.402239 2.395798 1.392150 0.000000 5 H 1.099566 2.166820 3.400022 2.174849 0.000000 6 H 2.175185 3.396155 2.171888 1.099258 2.511709 7 C 2.703177 2.305494 2.872512 2.979955 3.379146 8 H 2.777774 2.617231 3.605482 3.309112 3.097319 9 C 3.057272 3.040108 2.127882 2.641784 3.873972 10 H 3.415561 3.781031 2.476211 2.743600 4.057721 11 H 3.401281 3.822636 1.102647 2.162423 4.314847 12 H 2.163174 1.104149 3.819639 3.401201 2.507055 13 C 2.887199 2.522386 1.491612 2.489442 3.978160 14 H 3.833111 3.298335 2.156024 3.390591 4.931920 15 H 3.465843 3.256240 2.117016 2.970395 4.480989 16 C 2.488733 1.487270 2.523355 2.885264 3.463109 17 H 3.381511 2.148517 3.297350 3.829755 4.301558 18 H 2.978131 2.112601 3.261380 3.465597 3.800828 19 C 3.802588 2.906358 3.700742 4.151679 4.556136 20 C 4.242498 3.874494 2.802394 3.792861 5.179518 21 O 4.501183 3.377782 4.741968 5.103256 5.144883 22 O 5.217534 4.929664 3.351591 4.535515 6.189874 23 O 4.587245 3.813188 3.677650 4.538936 5.492061 6 7 8 9 10 6 H 0.000000 7 C 3.767532 0.000000 8 H 3.916531 1.092603 0.000000 9 C 3.275009 1.406971 2.210336 0.000000 10 H 3.001086 2.215680 2.631391 1.093952 0.000000 11 H 2.503063 3.630488 4.377453 2.528302 2.560413 12 H 4.314872 2.765778 2.794955 3.830458 4.587384 13 C 3.463916 3.172157 4.075520 2.819878 3.570829 14 H 4.311681 3.347019 4.390543 2.848935 3.681086 15 H 3.793335 4.267430 5.115847 3.859987 4.483843 16 C 3.976656 2.893198 3.621504 3.246183 4.154522 17 H 4.928068 2.934621 3.735128 3.459571 4.503173 18 H 4.482716 3.965515 4.585883 4.330807 5.179645 19 C 5.067939 1.483308 2.245039 2.330291 3.324532 20 C 4.506543 2.326953 3.318480 1.493868 2.242544 21 O 6.064415 2.503552 2.955868 3.539265 4.516467 22 O 5.133344 3.535011 4.502052 2.505983 2.931681 23 O 5.414930 2.356443 3.318548 2.362802 3.318685 11 12 13 14 15 11 H 0.000000 12 H 4.914101 0.000000 13 C 2.202352 3.512210 0.000000 14 H 2.508256 4.180519 1.123800 0.000000 15 H 2.555390 4.207251 1.125797 1.802042 0.000000 16 C 3.511697 2.203361 1.522413 2.176340 2.171803 17 H 4.188324 2.489405 2.184124 2.292446 2.911505 18 H 4.199523 2.573707 2.166197 2.893771 2.257104 19 C 4.412515 3.116427 3.432445 3.233884 4.525922 20 C 2.940848 4.613397 2.929456 2.368939 3.927911 21 O 5.529450 3.206143 4.236635 4.037092 5.246202 22 O 3.102218 5.736260 3.454240 2.660254 4.239582 23 O 4.090322 4.271262 3.332665 2.702931 4.366378 16 17 18 19 20 16 C 0.000000 17 H 1.124243 0.000000 18 H 1.126626 1.804235 0.000000 19 C 2.964539 2.435038 4.005845 0.000000 20 C 3.539105 3.395537 4.612488 2.279493 0.000000 21 O 3.419757 2.620668 4.270978 1.220535 3.402722 22 O 4.379094 4.239656 5.357761 3.408539 1.220276 23 O 3.407360 2.838123 4.449607 1.412880 1.406344 21 22 23 21 O 0.000000 22 O 4.434928 0.000000 23 O 2.232133 2.233747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380083 0.539234 -0.666222 2 6 0 1.534330 1.296509 0.128083 3 6 0 1.238124 -1.410979 0.139130 4 6 0 2.239367 -0.855864 -0.652982 5 1 0 3.076271 1.019528 -1.368849 6 1 0 2.817267 -1.478723 -1.350438 7 6 0 -0.276710 0.661664 -1.149573 8 1 0 0.056807 1.215042 -2.030663 9 6 0 -0.363187 -0.741462 -1.091899 10 1 0 -0.127117 -1.407854 -1.926718 11 1 0 1.032409 -2.492749 0.081818 12 1 0 1.521802 2.396703 0.035551 13 6 0 0.887574 -0.761458 1.435334 14 1 0 -0.161204 -1.032027 1.734973 15 1 0 1.566366 -1.198877 2.219761 16 6 0 1.044351 0.752809 1.422796 17 1 0 0.075086 1.248002 1.704274 18 1 0 1.795373 1.046556 2.209540 19 6 0 -1.342588 1.208906 -0.275141 20 6 0 -1.521208 -1.062477 -0.204443 21 8 0 -1.683119 2.323961 0.085964 22 8 0 -2.042560 -2.095300 0.183554 23 8 0 -2.096055 0.136726 0.253013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191577 0.8741464 0.6725345 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.7785143107 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=899243. SCF Done: E(RAM1) = -0.472334213027E-01 A.U. after 15 cycles Convg = 0.4923D-08 -V/T = 0.9990 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 0.000305313 0.000535811 0.000471201 2 6 -0.002083466 0.000720085 -0.001325215 3 6 -0.005784620 0.002737766 0.002186110 4 6 0.000320484 -0.000421734 0.000010420 5 1 0.001542001 0.000267379 -0.001757173 6 1 0.000818306 -0.000179767 -0.001008133 7 6 0.002589339 0.000091534 -0.003476694 8 1 -0.005843421 -0.003522011 0.005328240 9 6 0.005927143 -0.004535522 -0.003128197 10 1 -0.004502709 0.001908892 0.002860806 11 1 0.001684548 0.000348161 -0.000595067 12 1 0.003452272 0.002236113 -0.002183247 13 6 0.001763193 -0.001209520 -0.000850028 14 1 -0.000346532 0.000320747 0.000779010 15 1 0.000084071 -0.000107429 0.000119023 16 6 0.001554127 0.000703529 -0.000749030 17 1 -0.000017574 0.000463271 0.000447481 18 1 0.000392680 -0.000616524 0.000155361 19 6 -0.001424129 -0.000534761 0.001972824 20 6 -0.001405167 0.000868553 0.001204019 21 8 0.000960887 -0.000299312 -0.001173222 22 8 0.000593939 0.000315298 -0.000559562 23 8 -0.000580685 -0.000090561 0.001271075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005927143 RMS 0.002095271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003030529 RMS 0.000637941 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04083 0.00031 0.00168 0.00330 0.00483 Eigenvalues --- 0.00548 0.00846 0.01060 0.01215 0.01362 Eigenvalues --- 0.01453 0.01652 0.01799 0.02054 0.02106 Eigenvalues --- 0.02231 0.02376 0.02453 0.02709 0.03111 Eigenvalues --- 0.03252 0.03379 0.03474 0.03809 0.03872 Eigenvalues --- 0.04724 0.05157 0.05809 0.06278 0.06625 Eigenvalues --- 0.06658 0.09064 0.09266 0.09977 0.10007 Eigenvalues --- 0.10281 0.12917 0.14134 0.15107 0.18202 Eigenvalues --- 0.24136 0.24511 0.25761 0.26830 0.27512 Eigenvalues --- 0.28869 0.30099 0.30884 0.32194 0.32284 Eigenvalues --- 0.32845 0.33013 0.35867 0.36562 0.36628 Eigenvalues --- 0.37889 0.38064 0.41154 0.42917 0.55295 Eigenvalues --- 0.63859 1.18815 1.19423 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.45036 -0.38163 -0.24630 -0.21556 -0.20990 R5 D40 A16 D8 D72 1 -0.18676 0.14447 0.13564 0.13031 0.12858 RFO step: Lambda0=1.082132827D-04 Lambda=-5.57421257D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.02808533 RMS(Int)= 0.00042802 Iteration 2 RMS(Cart)= 0.00043804 RMS(Int)= 0.00014209 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61827 -0.00029 0.00000 0.00618 0.00593 2.62419 R2 2.64985 -0.00035 0.00000 -0.00455 -0.00458 2.64527 R3 2.07788 0.00005 0.00000 -0.00016 -0.00016 2.07772 R4 4.35675 -0.00126 0.00000 -0.11326 -0.11320 4.24355 R5 4.94585 -0.00303 0.00000 -0.17422 -0.17416 4.77169 R6 2.08654 -0.00018 0.00000 -0.00283 -0.00291 2.08363 R7 2.81053 0.00077 0.00000 0.00365 0.00392 2.81445 R8 2.63078 -0.00010 0.00000 0.00458 0.00480 2.63559 R9 5.42826 0.00082 0.00000 0.03346 0.03326 5.46152 R10 4.02112 0.00021 0.00000 0.02988 0.02990 4.05101 R11 2.08370 0.00005 0.00000 -0.00034 -0.00031 2.08339 R12 2.81874 0.00071 0.00000 -0.00115 -0.00129 2.81745 R13 2.07730 0.00008 0.00000 -0.00001 -0.00001 2.07729 R14 2.06472 0.00000 0.00000 0.00094 0.00076 2.06548 R15 2.65879 -0.00044 0.00000 -0.00015 -0.00020 2.65859 R16 5.22656 -0.00285 0.00000 -0.16413 -0.16405 5.06251 R17 2.80305 0.00037 0.00000 0.00277 0.00273 2.80578 R18 2.06727 0.00013 0.00000 -0.00095 -0.00095 2.06632 R19 4.77780 0.00022 0.00000 0.03006 0.03008 4.80787 R20 2.82300 0.00020 0.00000 -0.00326 -0.00319 2.81982 R21 2.12367 -0.00001 0.00000 -0.00043 -0.00043 2.12324 R22 2.12745 -0.00001 0.00000 0.00045 0.00045 2.12790 R23 2.87694 -0.00007 0.00000 -0.00086 -0.00069 2.87625 R24 2.12451 -0.00007 0.00000 -0.00073 -0.00073 2.12378 R25 2.12901 0.00005 0.00000 -0.00001 -0.00001 2.12901 R26 2.30648 0.00025 0.00000 0.00005 0.00005 2.30653 R27 2.66996 0.00033 0.00000 -0.00232 -0.00241 2.66755 R28 2.30599 0.00032 0.00000 0.00020 0.00020 2.30618 R29 2.65761 0.00045 0.00000 0.00298 0.00296 2.66057 A1 2.06816 0.00009 0.00000 -0.00272 -0.00286 2.06530 A2 2.11073 0.00008 0.00000 -0.00110 -0.00112 2.10961 A3 2.09919 -0.00021 0.00000 0.00202 0.00203 2.10122 A4 1.58209 -0.00057 0.00000 -0.00449 -0.00449 1.57760 A5 1.42501 -0.00079 0.00000 -0.01648 -0.01652 1.40849 A6 2.09842 0.00045 0.00000 0.00523 0.00488 2.10331 A7 2.09481 0.00033 0.00000 -0.00049 -0.00067 2.09414 A8 1.69408 0.00024 0.00000 0.03338 0.03338 1.72746 A9 1.52627 -0.00088 0.00000 -0.03837 -0.03825 1.48802 A10 2.11843 0.00056 0.00000 0.05162 0.05188 2.17030 A11 2.01914 -0.00026 0.00000 -0.00240 -0.00190 2.01724 A12 1.40635 -0.00088 0.00000 -0.02752 -0.02730 1.37905 A13 1.65750 -0.00110 0.00000 -0.03276 -0.03260 1.62490 A14 2.08955 0.00027 0.00000 0.00712 0.00674 2.09629 A15 2.08270 0.00042 0.00000 0.00472 0.00455 2.08725 A16 2.19713 -0.00024 0.00000 -0.00202 -0.00199 2.19514 A17 1.52251 -0.00001 0.00000 0.00354 0.00333 1.52584 A18 1.76080 -0.00019 0.00000 0.00375 0.00365 1.76446 A19 2.01366 -0.00009 0.00000 0.00114 0.00126 2.01492 A20 2.06492 0.00016 0.00000 -0.00092 -0.00055 2.06437 A21 2.10016 -0.00020 0.00000 0.00057 0.00032 2.10048 A22 2.10967 -0.00002 0.00000 -0.00130 -0.00150 2.10817 A23 1.08807 -0.00001 0.00000 0.00255 0.00232 1.09039 A24 1.87567 -0.00027 0.00000 0.00265 0.00247 1.87814 A25 1.70740 -0.00005 0.00000 0.02005 0.02007 1.72747 A26 2.17275 -0.00068 0.00000 -0.02490 -0.02488 2.14787 A27 1.48818 0.00027 0.00000 0.01848 0.01853 1.50671 A28 1.96132 0.00004 0.00000 0.02050 0.02060 1.98192 A29 2.16146 0.00039 0.00000 0.01352 0.01349 2.17495 A30 1.39928 -0.00097 0.00000 -0.04208 -0.04187 1.35741 A31 2.10352 0.00030 0.00000 -0.00206 -0.00230 2.10122 A32 2.27577 0.00002 0.00000 0.01855 0.01862 2.29439 A33 1.87506 0.00012 0.00000 0.00025 0.00035 1.87541 A34 1.55402 -0.00033 0.00000 0.00462 0.00413 1.55816 A35 1.65833 -0.00165 0.00000 -0.04727 -0.04712 1.61121 A36 1.74372 -0.00023 0.00000 0.01364 0.01375 1.75747 A37 2.16875 0.00063 0.00000 0.01622 0.01603 2.18478 A38 2.31296 0.00049 0.00000 0.00059 0.00050 2.31346 A39 1.86116 0.00020 0.00000 0.00052 0.00032 1.86148 A40 1.38289 -0.00157 0.00000 -0.04101 -0.04096 1.34193 A41 2.08257 0.00007 0.00000 0.00439 0.00411 2.08668 A42 1.57406 -0.00034 0.00000 0.01025 0.01036 1.58441 A43 1.92430 0.00043 0.00000 0.00464 0.00464 1.92894 A44 1.86984 0.00000 0.00000 -0.00016 -0.00006 1.86978 A45 1.98423 -0.00023 0.00000 -0.00248 -0.00266 1.98157 A46 1.85810 -0.00028 0.00000 -0.00412 -0.00415 1.85395 A47 1.91535 -0.00004 0.00000 0.00115 0.00130 1.91665 A48 1.90722 0.00011 0.00000 0.00077 0.00072 1.90794 A49 1.98746 0.00004 0.00000 -0.00059 -0.00034 1.98712 A50 1.91874 0.00041 0.00000 0.00550 0.00547 1.92421 A51 1.86814 -0.00016 0.00000 -0.00030 -0.00042 1.86771 A52 1.92545 -0.00030 0.00000 -0.00325 -0.00331 1.92214 A53 1.89888 0.00020 0.00000 0.00308 0.00299 1.90187 A54 1.85984 -0.00021 0.00000 -0.00468 -0.00464 1.85521 A55 2.36307 -0.00003 0.00000 -0.00262 -0.00260 2.36047 A56 1.90034 -0.00014 0.00000 -0.00052 -0.00061 1.89972 A57 2.01961 0.00017 0.00000 0.00332 0.00334 2.02295 A58 2.34894 0.00006 0.00000 0.00158 0.00153 2.35047 A59 1.90377 -0.00015 0.00000 0.00025 0.00033 1.90411 A60 2.03047 0.00008 0.00000 -0.00183 -0.00187 2.02860 A61 1.88337 -0.00003 0.00000 0.00044 0.00035 1.88372 D1 -1.15750 -0.00072 0.00000 -0.02859 -0.02857 -1.18607 D2 -1.55869 -0.00099 0.00000 -0.04316 -0.04344 -1.60213 D3 -2.99142 0.00064 0.00000 0.01334 0.01347 -2.97795 D4 0.56242 -0.00074 0.00000 0.00742 0.00743 0.56985 D5 1.87598 -0.00120 0.00000 -0.04742 -0.04741 1.82857 D6 1.47479 -0.00147 0.00000 -0.06199 -0.06229 1.41250 D7 0.04206 0.00016 0.00000 -0.00549 -0.00538 0.03668 D8 -2.68729 -0.00122 0.00000 -0.01141 -0.01142 -2.69870 D9 0.02136 -0.00002 0.00000 -0.00428 -0.00442 0.01694 D10 3.02502 -0.00045 0.00000 -0.01783 -0.01800 3.00702 D11 -3.01286 0.00044 0.00000 0.01462 0.01454 -2.99832 D12 -0.00920 0.00000 0.00000 0.00107 0.00096 -0.00824 D13 1.03280 0.00026 0.00000 0.00998 0.00971 1.04251 D14 1.03440 0.00029 0.00000 0.01400 0.01370 1.04811 D15 2.97378 0.00033 0.00000 0.02281 0.02275 2.99653 D16 -1.06809 -0.00001 0.00000 0.00829 0.00803 -1.06006 D17 -1.06649 0.00002 0.00000 0.01231 0.01203 -1.05446 D18 0.87288 0.00006 0.00000 0.02112 0.02108 0.89396 D19 -0.54130 0.00071 0.00000 -0.01002 -0.01002 -0.55132 D20 -2.71191 0.00076 0.00000 -0.00960 -0.00968 -2.72159 D21 1.55791 0.00088 0.00000 -0.00672 -0.00677 1.55114 D22 1.11436 0.00025 0.00000 0.00436 0.00438 1.11874 D23 -1.05625 0.00029 0.00000 0.00478 0.00472 -1.05153 D24 -3.06961 0.00041 0.00000 0.00766 0.00763 -3.06198 D25 1.18605 0.00025 0.00000 0.00247 0.00260 1.18865 D26 -0.98456 0.00029 0.00000 0.00289 0.00293 -0.98162 D27 -2.99792 0.00041 0.00000 0.00576 0.00585 -2.99208 D28 2.99457 -0.00077 0.00000 -0.01740 -0.01730 2.97727 D29 0.82397 -0.00072 0.00000 -0.01698 -0.01697 0.80700 D30 -1.18940 -0.00060 0.00000 -0.01411 -0.01406 -1.20346 D31 0.82152 0.00007 0.00000 -0.01202 -0.01230 0.80922 D32 -2.18136 0.00053 0.00000 0.00145 0.00119 -2.18017 D33 1.24099 -0.00007 0.00000 -0.01298 -0.01300 1.22799 D34 -1.76189 0.00038 0.00000 0.00049 0.00050 -1.76139 D35 3.02273 -0.00067 0.00000 -0.02900 -0.02915 2.99358 D36 0.01985 -0.00022 0.00000 -0.01553 -0.01565 0.00420 D37 -0.59935 0.00072 0.00000 0.00134 0.00139 -0.59796 D38 2.68096 0.00117 0.00000 0.01481 0.01488 2.69584 D39 -1.04913 -0.00046 0.00000 -0.01938 -0.01955 -1.06868 D40 0.25099 -0.00144 0.00000 -0.05495 -0.05487 0.19612 D41 -1.05194 -0.00063 0.00000 -0.02303 -0.02329 -1.07523 D42 -2.57043 -0.00037 0.00000 -0.03360 -0.03379 -2.60422 D43 3.13935 -0.00010 0.00000 -0.00750 -0.00768 3.13167 D44 -1.84372 -0.00108 0.00000 -0.04307 -0.04300 -1.88672 D45 3.13653 -0.00027 0.00000 -0.01115 -0.01142 3.12511 D46 1.61805 -0.00001 0.00000 -0.02172 -0.02192 1.59612 D47 1.05120 0.00011 0.00000 -0.01111 -0.01127 1.03993 D48 2.35132 -0.00087 0.00000 -0.04667 -0.04659 2.30473 D49 1.04839 -0.00006 0.00000 -0.01475 -0.01501 1.03338 D50 -0.47010 0.00020 0.00000 -0.02533 -0.02551 -0.49561 D51 1.20598 0.00012 0.00000 -0.00344 -0.00338 1.20260 D52 -2.96613 -0.00027 0.00000 -0.00817 -0.00839 -2.97452 D53 -2.96259 0.00021 0.00000 -0.00678 -0.00670 -2.96929 D54 -0.85151 -0.00018 0.00000 -0.01152 -0.01171 -0.86322 D55 2.72918 -0.00070 0.00000 -0.00064 -0.00065 2.72853 D56 -1.53891 -0.00081 0.00000 -0.00322 -0.00321 -1.54211 D57 0.56996 -0.00081 0.00000 -0.00391 -0.00399 0.56596 D58 1.37522 0.00040 0.00000 0.03002 0.02995 1.40517 D59 -2.89286 0.00029 0.00000 0.02745 0.02739 -2.86547 D60 -0.78400 0.00029 0.00000 0.02675 0.02660 -0.75740 D61 0.94762 0.00059 0.00000 0.03454 0.03447 0.98209 D62 2.96271 0.00048 0.00000 0.03196 0.03191 2.99463 D63 -1.21161 0.00048 0.00000 0.03127 0.03113 -1.18048 D64 -0.87276 0.00071 0.00000 0.02996 0.02992 -0.84284 D65 1.14234 0.00060 0.00000 0.02739 0.02737 1.16971 D66 -3.03198 0.00061 0.00000 0.02669 0.02658 -3.00540 D67 -1.89635 0.00140 0.00000 0.04576 0.04602 -1.85033 D68 -0.00196 -0.00001 0.00000 -0.00402 -0.00390 -0.00587 D69 1.85122 -0.00002 0.00000 0.01197 0.01203 1.86325 D70 -0.02464 0.00002 0.00000 0.00305 0.00305 -0.02159 D71 1.86974 -0.00139 0.00000 -0.04673 -0.04687 1.82287 D72 -2.56026 -0.00140 0.00000 -0.03074 -0.03094 -2.59120 D73 -1.90085 0.00116 0.00000 0.03883 0.03877 -1.86208 D74 -0.00646 -0.00025 0.00000 -0.01095 -0.01115 -0.01762 D75 1.84671 -0.00026 0.00000 0.00504 0.00478 1.85150 D76 2.56495 0.00151 0.00000 0.02205 0.02226 2.58721 D77 -1.82384 0.00010 0.00000 -0.02773 -0.02767 -1.85151 D78 0.02933 0.00009 0.00000 -0.01174 -0.01173 0.01760 D79 1.13557 0.00033 0.00000 0.01959 0.01958 1.15515 D80 -1.98429 0.00024 0.00000 0.00842 0.00842 -1.97586 D81 2.23947 0.00030 0.00000 0.02910 0.02917 2.26864 D82 -0.88039 0.00021 0.00000 0.01793 0.01802 -0.86237 D83 -0.59624 0.00152 0.00000 0.05445 0.05446 -0.54178 D84 2.56709 0.00143 0.00000 0.04328 0.04331 2.61040 D85 3.07544 0.00006 0.00000 0.03034 0.03030 3.10574 D86 -0.04442 -0.00003 0.00000 0.01917 0.01914 -0.02527 D87 0.76498 0.00015 0.00000 0.00833 0.00832 0.77330 D88 -2.35488 0.00006 0.00000 -0.00284 -0.00283 -2.35771 D89 -1.20720 0.00036 0.00000 0.00532 0.00527 -1.20193 D90 1.93484 0.00039 0.00000 0.01018 0.01013 1.94497 D91 3.13611 -0.00016 0.00000 -0.00426 -0.00425 3.13186 D92 -0.00504 -0.00012 0.00000 0.00060 0.00062 -0.00443 D93 0.56485 -0.00172 0.00000 -0.04104 -0.04098 0.52387 D94 -2.57630 -0.00169 0.00000 -0.03618 -0.03612 -2.61242 D95 -0.79189 0.00029 0.00000 0.00089 0.00087 -0.79102 D96 2.35014 0.00033 0.00000 0.00575 0.00573 2.35587 D97 -0.01362 0.00006 0.00000 0.00809 0.00800 -0.00562 D98 2.15338 0.00040 0.00000 0.01238 0.01238 2.16576 D99 -2.09546 0.00009 0.00000 0.00669 0.00666 -2.08880 D100 -2.17770 -0.00031 0.00000 0.00293 0.00285 -2.17485 D101 -0.01070 0.00003 0.00000 0.00722 0.00723 -0.00347 D102 2.02365 -0.00027 0.00000 0.00153 0.00151 2.02515 D103 2.07414 -0.00001 0.00000 0.00680 0.00670 2.08084 D104 -2.04205 0.00033 0.00000 0.01109 0.01108 -2.03096 D105 -0.00770 0.00003 0.00000 0.00540 0.00536 -0.00234 D106 0.04097 -0.00005 0.00000 -0.01869 -0.01865 0.02232 D107 -3.08368 -0.00012 0.00000 -0.02732 -0.02731 -3.11099 D108 -0.02270 0.00010 0.00000 0.01134 0.01132 -0.01138 D109 3.11924 0.00013 0.00000 0.01520 0.01518 3.13442 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.122413 0.001800 NO RMS Displacement 0.028054 0.001200 NO Predicted change in Energy=-2.477454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153101 -0.681925 -0.741691 2 6 0 -1.230621 -1.327261 0.071301 3 6 0 -1.241449 1.392323 0.046315 4 6 0 -2.167985 0.717797 -0.748488 5 1 0 -2.772690 -1.248226 -1.451815 6 1 0 -2.793634 1.263090 -1.469305 7 6 0 0.450172 -0.581042 -1.217407 8 1 0 0.121405 -1.198284 -2.057400 9 6 0 0.411285 0.825116 -1.195544 10 1 0 0.068055 1.458696 -2.017978 11 1 0 -1.131183 2.485889 -0.039835 12 1 0 -1.080604 -2.416765 -0.007572 13 6 0 -0.830677 0.808184 1.355101 14 1 0 0.178033 1.197325 1.660853 15 1 0 -1.559392 1.181357 2.128198 16 6 0 -0.821327 -0.713801 1.365247 17 1 0 0.191404 -1.092334 1.672076 18 1 0 -1.545591 -1.079274 2.147009 19 6 0 1.595501 -1.008011 -0.374547 20 6 0 1.557939 1.271581 -0.351469 21 8 0 2.062236 -2.080321 -0.025144 22 8 0 1.997657 2.356227 -0.005760 23 8 0 2.252681 0.140344 0.117416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388663 0.000000 3 C 2.398868 2.719721 0.000000 4 C 1.399818 2.394361 1.394692 0.000000 5 H 1.099483 2.168895 3.400234 2.173841 0.000000 6 H 2.173198 3.395055 2.173266 1.099254 2.511464 7 C 2.648304 2.245591 2.890112 2.960002 3.299534 8 H 2.677890 2.525070 3.604751 3.259742 2.957197 9 C 3.008859 2.988892 2.143704 2.619926 3.808166 10 H 3.338368 3.716612 2.445509 2.675894 3.964568 11 H 3.401759 3.816065 1.102482 2.168709 4.316463 12 H 2.167683 1.102608 3.812864 3.399534 2.512863 13 C 2.892363 2.523534 1.490930 2.494323 3.984848 14 H 3.839009 3.299169 2.158631 3.396863 4.937225 15 H 3.472833 3.260687 2.116562 2.976676 4.493491 16 C 2.492754 1.489345 2.520287 2.886319 3.468323 17 H 3.389898 2.154025 3.296921 3.834373 4.309159 18 H 2.978513 2.114064 3.257946 3.464209 3.806028 19 C 3.780627 2.878830 3.739922 4.157171 4.505475 20 C 4.211921 3.835203 2.830086 3.787718 5.129770 21 O 4.498668 3.379246 4.793610 5.123227 5.109235 22 O 5.196225 4.898550 3.379886 4.537474 6.151371 23 O 4.563453 3.780130 3.712338 4.541533 5.444719 6 7 8 9 10 6 H 0.000000 7 C 3.739860 0.000000 8 H 3.860268 1.093006 0.000000 9 C 3.246271 1.406865 2.218327 0.000000 10 H 2.920371 2.224288 2.657807 1.093448 0.000000 11 H 2.510452 3.646015 4.383227 2.544217 2.531077 12 H 4.314217 2.678966 2.670453 3.761224 4.514460 13 C 3.469497 3.191915 4.071552 2.836996 3.550852 14 H 4.316599 3.394265 4.423523 2.889974 3.689744 15 H 3.804217 4.282227 5.099705 3.880430 4.462766 16 C 3.979042 2.881742 3.583012 3.231911 4.117883 17 H 4.932215 2.945758 3.731637 3.456618 4.487702 18 H 4.485756 3.943425 4.524388 4.316101 5.137340 19 C 5.061709 1.484753 2.245251 2.331685 3.334457 20 C 4.492864 2.325770 3.327771 1.492182 2.243217 21 O 6.069882 2.503613 2.945314 3.540768 4.524686 22 O 5.127707 3.534168 4.512659 2.505286 2.928814 23 O 5.407730 2.356096 3.326272 2.362946 3.327244 11 12 13 14 15 11 H 0.000000 12 H 4.903021 0.000000 13 C 2.202463 3.509934 0.000000 14 H 2.503354 4.174860 1.123571 0.000000 15 H 2.566229 4.211559 1.126038 1.799253 0.000000 16 C 3.508316 2.202712 1.522048 2.176812 2.172201 17 H 4.181334 2.488641 2.181076 2.289726 2.905685 18 H 4.202905 2.578238 2.168114 2.896573 2.260751 19 C 4.444567 3.046439 3.489497 3.318973 4.583712 20 C 2.966992 4.547974 2.971971 2.441126 3.984300 21 O 5.572110 3.160846 4.314798 4.139537 5.328378 22 O 3.131711 5.679537 3.499693 2.726111 4.311228 23 O 4.120297 4.203001 3.388949 2.793487 4.433830 16 17 18 19 20 16 C 0.000000 17 H 1.123857 0.000000 18 H 1.126623 1.800800 0.000000 19 C 2.992407 2.483398 4.028620 0.000000 20 C 3.542565 3.398566 4.626101 2.280018 0.000000 21 O 3.480732 2.712321 4.328597 1.220562 3.405297 22 O 4.387642 4.239134 5.384393 3.408201 1.220379 23 O 3.425810 2.861001 4.475889 1.411607 1.407912 21 22 23 21 O 0.000000 22 O 4.437060 0.000000 23 O 2.233371 2.233909 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328557 0.615611 -0.692012 2 6 0 1.465954 1.323487 0.134553 3 6 0 1.302520 -1.391313 0.129008 4 6 0 2.253853 -0.782209 -0.688991 5 1 0 2.968448 1.136864 -1.418441 6 1 0 2.828564 -1.370701 -1.418198 7 6 0 -0.285001 0.678758 -1.114910 8 1 0 0.065329 1.268692 -1.965738 9 6 0 -0.335582 -0.726851 -1.083667 10 1 0 -0.050366 -1.385972 -1.908192 11 1 0 1.120888 -2.476069 0.052982 12 1 0 1.384264 2.419873 0.050821 13 6 0 0.956673 -0.774320 1.441480 14 1 0 -0.068391 -1.096271 1.770118 15 1 0 1.675672 -1.188781 2.202549 16 6 0 1.044776 0.745176 1.440813 17 1 0 0.064762 1.189575 1.765060 18 1 0 1.806696 1.068169 2.205295 19 6 0 -1.383291 1.183162 -0.252455 20 6 0 -1.490965 -1.093982 -0.213660 21 8 0 -1.773352 2.285204 0.098441 22 8 0 -1.991932 -2.146185 0.148590 23 8 0 -2.102319 0.082170 0.260818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157154 0.8720777 0.6715393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.5841584096 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=899243. SCF Done: E(RAM1) = -0.492747135451E-01 A.U. after 15 cycles Convg = 0.6139D-08 -V/T = 0.9990 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 -0.001138018 0.000663876 0.001116133 2 6 -0.000181974 0.001119403 -0.000056114 3 6 -0.004058026 0.000697110 0.000473232 4 6 0.000454052 0.000625009 0.001251443 5 1 0.001007884 0.000249768 -0.001133499 6 1 0.000516957 -0.000038520 -0.000558677 7 6 0.001212758 -0.002499507 -0.003086317 8 1 -0.003221653 -0.001985558 0.003517396 9 6 0.004600863 -0.000945377 -0.001125752 10 1 -0.002450810 0.000909157 0.001530283 11 1 0.000918677 0.000104067 -0.000587632 12 1 0.002145743 0.001051482 -0.001670941 13 6 0.000928962 -0.000954437 -0.001119782 14 1 0.000271879 0.000398259 -0.000576280 15 1 -0.000080220 -0.000221134 0.000080362 16 6 0.000723179 0.000071977 -0.000754702 17 1 0.000396902 0.000117117 -0.000643817 18 1 0.000144243 -0.000265409 0.000068963 19 6 -0.000888774 0.000196093 0.001845490 20 6 -0.001097749 0.000540526 0.001308357 21 8 0.000298554 0.000117727 -0.000715890 22 8 0.000131053 -0.000034357 -0.000222999 23 8 -0.000634483 0.000082728 0.001060743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004600863 RMS 0.001360910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001864448 RMS 0.000478038 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04081 0.00036 0.00182 0.00380 0.00485 Eigenvalues --- 0.00560 0.00867 0.01145 0.01238 0.01362 Eigenvalues --- 0.01598 0.01683 0.01913 0.02051 0.02116 Eigenvalues --- 0.02237 0.02381 0.02448 0.02822 0.03103 Eigenvalues --- 0.03251 0.03372 0.03471 0.03822 0.03943 Eigenvalues --- 0.04716 0.05168 0.05799 0.06268 0.06634 Eigenvalues --- 0.06660 0.09105 0.09314 0.09974 0.10051 Eigenvalues --- 0.10238 0.12927 0.14135 0.15102 0.18204 Eigenvalues --- 0.24065 0.24446 0.25759 0.26883 0.27526 Eigenvalues --- 0.28870 0.30107 0.30872 0.32194 0.32284 Eigenvalues --- 0.32843 0.33011 0.35868 0.36562 0.36627 Eigenvalues --- 0.37890 0.38067 0.41157 0.42971 0.55283 Eigenvalues --- 0.63765 1.18816 1.19426 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.44965 -0.38587 -0.24936 -0.21488 -0.20982 R5 D40 A16 D8 D72 1 -0.18668 0.14153 0.13512 0.12971 0.12741 RFO step: Lambda0=2.076255074D-05 Lambda=-2.91984879D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.02621830 RMS(Int)= 0.00037046 Iteration 2 RMS(Cart)= 0.00031796 RMS(Int)= 0.00017848 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62419 0.00064 0.00000 0.00920 0.00964 2.63383 R2 2.64527 0.00027 0.00000 -0.00697 -0.00658 2.63870 R3 2.07772 0.00004 0.00000 -0.00019 -0.00019 2.07753 R4 4.24355 -0.00116 0.00000 -0.11848 -0.11860 4.12495 R5 4.77169 -0.00183 0.00000 -0.15797 -0.15768 4.61401 R6 2.08363 0.00029 0.00000 -0.00116 -0.00130 2.08233 R7 2.81445 -0.00111 0.00000 -0.00263 -0.00284 2.81162 R8 2.63559 -0.00119 0.00000 -0.00551 -0.00557 2.63002 R9 5.46152 0.00051 0.00000 0.04011 0.03986 5.50138 R10 4.05101 -0.00016 0.00000 0.05267 0.05264 4.10365 R11 2.08339 0.00015 0.00000 -0.00131 -0.00129 2.08210 R12 2.81745 -0.00080 0.00000 0.00020 0.00034 2.81779 R13 2.07729 0.00005 0.00000 0.00019 0.00019 2.07748 R14 2.06548 0.00001 0.00000 -0.00187 -0.00219 2.06330 R15 2.65859 0.00062 0.00000 0.00099 0.00088 2.65947 R16 5.06251 -0.00186 0.00000 -0.17592 -0.17582 4.88669 R17 2.80578 0.00020 0.00000 0.00459 0.00462 2.81039 R18 2.06632 0.00015 0.00000 -0.00116 -0.00116 2.06516 R19 4.80787 -0.00016 0.00000 0.04084 0.04082 4.84870 R20 2.81982 -0.00005 0.00000 -0.00618 -0.00616 2.81365 R21 2.12324 0.00023 0.00000 0.00071 0.00071 2.12395 R22 2.12790 0.00003 0.00000 0.00019 0.00019 2.12809 R23 2.87625 -0.00034 0.00000 0.00101 0.00092 2.87717 R24 2.12378 0.00014 0.00000 0.00069 0.00069 2.12447 R25 2.12901 0.00004 0.00000 -0.00075 -0.00075 2.12826 R26 2.30653 -0.00019 0.00000 0.00015 0.00015 2.30667 R27 2.66755 0.00025 0.00000 -0.00308 -0.00313 2.66442 R28 2.30618 -0.00005 0.00000 0.00018 0.00018 2.30636 R29 2.66057 0.00005 0.00000 0.00224 0.00218 2.66275 A1 2.06530 -0.00004 0.00000 0.00063 0.00087 2.06617 A2 2.10961 0.00014 0.00000 -0.00413 -0.00438 2.10522 A3 2.10122 -0.00015 0.00000 0.00059 0.00033 2.10155 A4 1.57760 0.00031 0.00000 0.03638 0.03640 1.61401 A5 1.40849 0.00037 0.00000 0.03802 0.03792 1.44641 A6 2.10331 0.00011 0.00000 -0.00378 -0.00312 2.10019 A7 2.09414 -0.00010 0.00000 -0.00173 -0.00207 2.09207 A8 1.72746 -0.00060 0.00000 -0.00193 -0.00198 1.72547 A9 1.48802 -0.00073 0.00000 -0.05508 -0.05515 1.43287 A10 2.17030 -0.00042 0.00000 0.01159 0.01154 2.18184 A11 2.01724 0.00031 0.00000 0.00677 0.00639 2.02363 A12 1.37905 0.00024 0.00000 0.00369 0.00347 1.38253 A13 1.62490 0.00037 0.00000 0.00198 0.00187 1.62678 A14 2.09629 -0.00004 0.00000 0.00493 0.00510 2.10139 A15 2.08725 0.00017 0.00000 0.00337 0.00314 2.09039 A16 2.19514 0.00000 0.00000 -0.00651 -0.00650 2.18864 A17 1.52584 -0.00099 0.00000 -0.02910 -0.02888 1.49696 A18 1.76446 -0.00116 0.00000 -0.03233 -0.03216 1.73230 A19 2.01492 0.00022 0.00000 0.00619 0.00563 2.02054 A20 2.06437 0.00008 0.00000 -0.00255 -0.00272 2.06165 A21 2.10048 -0.00005 0.00000 0.00175 0.00184 2.10232 A22 2.10817 -0.00007 0.00000 -0.00037 -0.00031 2.10786 A23 1.09039 0.00004 0.00000 0.00060 0.00038 1.09078 A24 1.87814 -0.00013 0.00000 0.00750 0.00732 1.88546 A25 1.72747 -0.00048 0.00000 -0.00596 -0.00591 1.72157 A26 2.14787 -0.00024 0.00000 -0.00263 -0.00294 2.14492 A27 1.50671 0.00031 0.00000 0.01905 0.01914 1.52585 A28 1.98192 -0.00059 0.00000 -0.01220 -0.01236 1.96955 A29 2.17495 0.00042 0.00000 0.01819 0.01815 2.19309 A30 1.35741 -0.00064 0.00000 -0.04489 -0.04504 1.31236 A31 2.10122 0.00059 0.00000 0.00310 0.00288 2.10410 A32 2.29439 0.00014 0.00000 0.02604 0.02614 2.32053 A33 1.87541 -0.00043 0.00000 -0.00641 -0.00651 1.86890 A34 1.55816 -0.00029 0.00000 -0.00466 -0.00432 1.55383 A35 1.61121 -0.00072 0.00000 -0.02016 -0.01993 1.59128 A36 1.75747 -0.00056 0.00000 -0.01408 -0.01412 1.74334 A37 2.18478 0.00014 0.00000 0.00728 0.00685 2.19163 A38 2.31346 0.00017 0.00000 -0.00794 -0.00798 2.30548 A39 1.86148 0.00031 0.00000 0.00538 0.00539 1.86687 A40 1.34193 -0.00071 0.00000 -0.01385 -0.01366 1.32827 A41 2.08668 0.00023 0.00000 0.00965 0.00923 2.09591 A42 1.58441 -0.00053 0.00000 -0.01315 -0.01320 1.57121 A43 1.92894 -0.00062 0.00000 -0.00656 -0.00658 1.92236 A44 1.86978 0.00007 0.00000 0.00322 0.00303 1.87280 A45 1.98157 0.00040 0.00000 0.00230 0.00267 1.98424 A46 1.85395 0.00020 0.00000 0.00167 0.00173 1.85568 A47 1.91665 0.00028 0.00000 0.00221 0.00199 1.91864 A48 1.90794 -0.00035 0.00000 -0.00284 -0.00285 1.90508 A49 1.98712 0.00007 0.00000 -0.00616 -0.00616 1.98096 A50 1.92421 -0.00049 0.00000 -0.00358 -0.00370 1.92051 A51 1.86771 0.00018 0.00000 0.00640 0.00651 1.87422 A52 1.92214 0.00033 0.00000 0.00050 0.00054 1.92268 A53 1.90187 -0.00021 0.00000 0.00177 0.00171 1.90358 A54 1.85521 0.00013 0.00000 0.00186 0.00187 1.85707 A55 2.36047 -0.00020 0.00000 -0.00541 -0.00540 2.35506 A56 1.89972 0.00017 0.00000 0.00336 0.00332 1.90305 A57 2.02295 0.00003 0.00000 0.00211 0.00211 2.02507 A58 2.35047 0.00005 0.00000 0.00253 0.00256 2.35302 A59 1.90411 -0.00012 0.00000 -0.00076 -0.00083 1.90328 A60 2.02860 0.00007 0.00000 -0.00174 -0.00172 2.02688 A61 1.88372 0.00007 0.00000 -0.00101 -0.00118 1.88255 D1 -1.18607 0.00001 0.00000 -0.00230 -0.00223 -1.18830 D2 -1.60213 -0.00021 0.00000 -0.01889 -0.01929 -1.62143 D3 -2.97795 0.00046 0.00000 0.02178 0.02160 -2.95635 D4 0.56985 -0.00051 0.00000 0.01667 0.01672 0.58656 D5 1.82857 -0.00050 0.00000 -0.02819 -0.02799 1.80058 D6 1.41250 -0.00072 0.00000 -0.04479 -0.04505 1.36745 D7 0.03668 -0.00004 0.00000 -0.00412 -0.00416 0.03252 D8 -2.69870 -0.00102 0.00000 -0.00922 -0.00904 -2.70775 D9 0.01694 -0.00010 0.00000 -0.01411 -0.01407 0.00287 D10 3.00702 -0.00042 0.00000 -0.02280 -0.02268 2.98434 D11 -2.99832 0.00038 0.00000 0.01201 0.01198 -2.98634 D12 -0.00824 0.00006 0.00000 0.00332 0.00338 -0.00487 D13 1.04251 -0.00040 0.00000 -0.01178 -0.01142 1.03109 D14 1.04811 -0.00014 0.00000 -0.01543 -0.01509 1.03302 D15 2.99653 -0.00083 0.00000 -0.02260 -0.02244 2.97409 D16 -1.06006 -0.00030 0.00000 -0.01664 -0.01625 -1.07631 D17 -1.05446 -0.00003 0.00000 -0.02028 -0.01991 -1.07438 D18 0.89396 -0.00073 0.00000 -0.02746 -0.02727 0.86669 D19 -0.55132 0.00057 0.00000 -0.00878 -0.00878 -0.56010 D20 -2.72159 0.00047 0.00000 -0.00201 -0.00206 -2.72365 D21 1.55114 0.00046 0.00000 -0.00591 -0.00595 1.54519 D22 1.11874 0.00055 0.00000 0.03243 0.03237 1.15111 D23 -1.05153 0.00045 0.00000 0.03920 0.03909 -1.01244 D24 -3.06198 0.00045 0.00000 0.03530 0.03520 -3.02678 D25 1.18865 0.00070 0.00000 0.05122 0.05163 1.24028 D26 -0.98162 0.00060 0.00000 0.05799 0.05836 -0.92327 D27 -2.99208 0.00060 0.00000 0.05409 0.05446 -2.93761 D28 2.97727 -0.00033 0.00000 -0.01138 -0.01143 2.96584 D29 0.80700 -0.00043 0.00000 -0.00461 -0.00471 0.80229 D30 -1.20346 -0.00043 0.00000 -0.00851 -0.00860 -1.21205 D31 0.80922 -0.00036 0.00000 -0.02590 -0.02572 0.78350 D32 -2.18017 -0.00005 0.00000 -0.01737 -0.01728 -2.19744 D33 1.22799 -0.00038 0.00000 -0.02854 -0.02837 1.19962 D34 -1.76139 -0.00007 0.00000 -0.02000 -0.01993 -1.78132 D35 2.99358 -0.00023 0.00000 -0.03055 -0.03044 2.96314 D36 0.00420 0.00008 0.00000 -0.02202 -0.02200 -0.01780 D37 -0.59796 0.00071 0.00000 0.00735 0.00744 -0.59052 D38 2.69584 0.00103 0.00000 0.01588 0.01588 2.71172 D39 -1.06868 -0.00005 0.00000 0.00540 0.00556 -1.06312 D40 0.19612 -0.00044 0.00000 -0.03075 -0.03051 0.16561 D41 -1.07523 0.00006 0.00000 0.01010 0.01034 -1.06489 D42 -2.60422 0.00020 0.00000 0.00583 0.00592 -2.59831 D43 3.13167 -0.00017 0.00000 -0.00220 -0.00206 3.12961 D44 -1.88672 -0.00057 0.00000 -0.03835 -0.03813 -1.92485 D45 3.12511 -0.00006 0.00000 0.00250 0.00272 3.12784 D46 1.59612 0.00007 0.00000 -0.00177 -0.00170 1.59442 D47 1.03993 0.00033 0.00000 0.01562 0.01569 1.05562 D48 2.30473 -0.00006 0.00000 -0.02052 -0.02038 2.28435 D49 1.03338 0.00045 0.00000 0.02032 0.02047 1.05385 D50 -0.49561 0.00058 0.00000 0.01605 0.01605 -0.47956 D51 1.20260 0.00006 0.00000 -0.00272 -0.00262 1.19998 D52 -2.97452 0.00003 0.00000 0.00007 0.00025 -2.97426 D53 -2.96929 0.00012 0.00000 -0.00456 -0.00445 -2.97374 D54 -0.86322 0.00009 0.00000 -0.00176 -0.00158 -0.86480 D55 2.72853 -0.00030 0.00000 -0.00073 -0.00080 2.72773 D56 -1.54211 -0.00034 0.00000 -0.00035 -0.00047 -1.54258 D57 0.56596 -0.00048 0.00000 -0.00026 -0.00030 0.56567 D58 1.40517 0.00005 0.00000 0.01299 0.01325 1.41842 D59 -2.86547 0.00001 0.00000 0.01337 0.01358 -2.85189 D60 -0.75740 -0.00014 0.00000 0.01346 0.01375 -0.74364 D61 0.98209 -0.00008 0.00000 0.01568 0.01568 0.99776 D62 2.99463 -0.00012 0.00000 0.01607 0.01601 3.01063 D63 -1.18048 -0.00026 0.00000 0.01615 0.01618 -1.16430 D64 -0.84284 0.00054 0.00000 0.03520 0.03529 -0.80754 D65 1.16971 0.00050 0.00000 0.03558 0.03562 1.20533 D66 -3.00540 0.00036 0.00000 0.03567 0.03579 -2.96961 D67 -1.85033 0.00045 0.00000 0.03076 0.03077 -1.81956 D68 -0.00587 -0.00042 0.00000 0.00802 0.00790 0.00203 D69 1.86325 -0.00079 0.00000 -0.01054 -0.01063 1.85262 D70 -0.02159 0.00000 0.00000 0.00992 0.00980 -0.01179 D71 1.82287 -0.00088 0.00000 -0.01282 -0.01307 1.80980 D72 -2.59120 -0.00124 0.00000 -0.03138 -0.03160 -2.62280 D73 -1.86208 0.00046 0.00000 0.03858 0.03899 -1.82309 D74 -0.01762 -0.00042 0.00000 0.01584 0.01612 -0.00150 D75 1.85150 -0.00078 0.00000 -0.00273 -0.00241 1.84909 D76 2.58721 0.00123 0.00000 0.03705 0.03715 2.62436 D77 -1.85151 0.00035 0.00000 0.01431 0.01428 -1.83723 D78 0.01760 -0.00002 0.00000 -0.00426 -0.00424 0.01336 D79 1.15515 0.00032 0.00000 0.02095 0.02112 1.17627 D80 -1.97586 0.00049 0.00000 0.01451 0.01467 -1.96119 D81 2.26864 0.00019 0.00000 0.01964 0.01964 2.28828 D82 -0.86237 0.00036 0.00000 0.01320 0.01320 -0.84917 D83 -0.54178 0.00098 0.00000 0.05626 0.05628 -0.48550 D84 2.61040 0.00115 0.00000 0.04982 0.04984 2.66023 D85 3.10574 -0.00014 0.00000 0.02483 0.02482 3.13056 D86 -0.02527 0.00003 0.00000 0.01838 0.01838 -0.00689 D87 0.77330 -0.00005 0.00000 0.00033 0.00013 0.77343 D88 -2.35771 0.00012 0.00000 -0.00611 -0.00631 -2.36403 D89 -1.20193 0.00014 0.00000 -0.01204 -0.01210 -1.21403 D90 1.94497 0.00000 0.00000 -0.01936 -0.01944 1.92553 D91 3.13186 0.00014 0.00000 -0.00400 -0.00394 3.12792 D92 -0.00443 0.00000 0.00000 -0.01131 -0.01128 -0.01570 D93 0.52387 -0.00098 0.00000 -0.04170 -0.04177 0.48210 D94 -2.61242 -0.00112 0.00000 -0.04901 -0.04911 -2.66153 D95 -0.79102 0.00019 0.00000 -0.01671 -0.01668 -0.80770 D96 2.35587 0.00004 0.00000 -0.02403 -0.02402 2.33185 D97 -0.00562 0.00009 0.00000 0.00341 0.00357 -0.00205 D98 2.16576 -0.00025 0.00000 -0.00554 -0.00545 2.16031 D99 -2.08880 -0.00003 0.00000 -0.00199 -0.00190 -2.09070 D100 -2.17485 0.00040 0.00000 0.00865 0.00872 -2.16613 D101 -0.00347 0.00006 0.00000 -0.00030 -0.00030 -0.00377 D102 2.02515 0.00028 0.00000 0.00324 0.00325 2.02840 D103 2.08084 0.00020 0.00000 0.00701 0.00714 2.08798 D104 -2.03096 -0.00014 0.00000 -0.00194 -0.00187 -2.03284 D105 -0.00234 0.00007 0.00000 0.00161 0.00167 -0.00067 D106 0.02232 -0.00002 0.00000 -0.02532 -0.02532 -0.00299 D107 -3.11099 0.00011 0.00000 -0.03031 -0.03034 -3.14133 D108 -0.01138 0.00002 0.00000 0.02278 0.02272 0.01134 D109 3.13442 -0.00010 0.00000 0.01696 0.01691 -3.13186 Item Value Threshold Converged? Maximum Force 0.001864 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.109580 0.001800 NO RMS Displacement 0.026183 0.001200 NO Predicted change in Energy=-1.457303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159357 -0.664484 -0.745112 2 6 0 -1.206903 -1.308863 0.042407 3 6 0 -1.262156 1.405481 0.048032 4 6 0 -2.189412 0.731524 -0.741228 5 1 0 -2.771782 -1.232297 -1.460072 6 1 0 -2.822031 1.277230 -1.455775 7 6 0 0.440168 -0.598492 -1.201490 8 1 0 0.100963 -1.238836 -2.018211 9 6 0 0.413867 0.808586 -1.197091 10 1 0 0.059849 1.440355 -2.015522 11 1 0 -1.138353 2.496284 -0.045692 12 1 0 -1.036179 -2.392111 -0.065559 13 6 0 -0.821982 0.812029 1.343202 14 1 0 0.186648 1.215845 1.631039 15 1 0 -1.541511 1.164143 2.134708 16 6 0 -0.789687 -0.710158 1.339002 17 1 0 0.235115 -1.076762 1.620536 18 1 0 -1.493474 -1.095261 2.129425 19 6 0 1.572582 -1.016924 -0.332981 20 6 0 1.543542 1.261514 -0.339436 21 8 0 2.037964 -2.088681 0.020172 22 8 0 1.986094 2.347916 -0.002633 23 8 0 2.214147 0.132644 0.171841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393764 0.000000 3 C 2.391403 2.714912 0.000000 4 C 1.396338 2.396369 1.391745 0.000000 5 H 1.099383 2.170749 3.392820 2.170826 0.000000 6 H 2.171275 3.397214 2.170505 1.099354 2.510033 7 C 2.640107 2.182830 2.911206 2.982528 3.284083 8 H 2.657011 2.441631 3.622136 3.280064 2.926470 9 C 2.999283 2.940550 2.171558 2.644013 3.792456 10 H 3.311973 3.660318 2.450952 2.680567 3.933157 11 H 3.394421 3.806784 1.101799 2.168611 4.309394 12 H 2.169796 1.101921 3.806005 3.397583 2.510410 13 C 2.886125 2.517621 1.491108 2.494232 3.979866 14 H 3.832163 3.292398 2.154276 3.392326 4.929571 15 H 3.466840 3.256600 2.119080 2.979588 4.492097 16 C 2.494317 1.487843 2.523046 2.892237 3.469316 17 H 3.391129 2.150297 3.297896 3.837468 4.307641 18 H 2.981935 2.117403 3.261812 3.473057 3.812787 19 C 3.771132 2.819873 3.748194 4.168493 4.493353 20 C 4.193508 3.783859 2.835982 3.791737 5.108517 21 O 4.497944 3.337330 4.806322 5.138481 5.104721 22 O 5.177895 4.854821 3.382584 4.537961 6.130207 23 O 4.539136 3.714603 3.704069 4.536924 5.420857 6 7 8 9 10 6 H 0.000000 7 C 3.771596 0.000000 8 H 3.897540 1.091849 0.000000 9 C 3.279875 1.407330 2.228022 0.000000 10 H 2.940265 2.228046 2.679508 1.092836 0.000000 11 H 2.511812 3.661316 4.402029 2.565820 2.535923 12 H 4.311152 2.585925 2.536924 3.691538 4.437502 13 C 3.471437 3.171442 4.044375 2.824964 3.528944 14 H 4.310955 3.373323 4.398843 2.866322 3.655665 15 H 3.813671 4.261942 5.071367 3.879537 4.457023 16 C 3.986341 2.824732 3.513351 3.191691 4.074218 17 H 4.934684 2.869602 3.644824 3.394924 4.425778 18 H 4.499715 3.883393 4.445866 4.281155 5.101250 19 C 5.082955 1.487197 2.248312 2.328474 3.340289 20 C 4.506072 2.328131 3.339322 1.488920 2.245572 21 O 6.093219 2.503212 2.937552 3.537453 4.528916 22 O 5.135762 3.536731 4.525601 2.503631 2.930155 23 O 5.415007 2.359576 3.338088 2.360483 3.337015 11 12 13 14 15 11 H 0.000000 12 H 4.889503 0.000000 13 C 2.205863 3.506708 0.000000 14 H 2.491300 4.170263 1.123945 0.000000 15 H 2.586751 4.212301 1.126138 1.800802 0.000000 16 C 3.510016 2.205112 1.522535 2.178991 2.170574 17 H 4.174851 2.487819 2.182178 2.293143 2.905585 18 H 4.213839 2.590153 2.169517 2.900415 2.259921 19 C 4.446835 2.961129 3.447985 3.280769 4.532562 20 C 2.967069 4.480953 2.937518 2.392910 3.955808 21 O 5.578102 3.090270 4.282968 4.116084 5.278708 22 O 3.128264 5.621917 3.472105 2.681133 4.291100 23 O 4.107721 4.122543 3.324414 2.722744 4.361399 16 17 18 19 20 16 C 0.000000 17 H 1.124223 0.000000 18 H 1.126228 1.802034 0.000000 19 C 2.910318 2.368255 3.933228 0.000000 20 C 3.485484 3.319790 4.568712 2.278633 0.000000 21 O 3.411047 2.614461 4.231652 1.220639 3.405522 22 O 4.342437 4.174808 5.339338 3.406211 1.220474 23 O 3.331005 2.734584 4.368791 1.409949 1.409065 21 22 23 21 O 0.000000 22 O 4.436959 0.000000 23 O 2.233456 2.233804 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326820 0.643902 -0.659139 2 6 0 1.402931 1.336601 0.121357 3 6 0 1.341891 -1.377415 0.155108 4 6 0 2.297063 -0.751998 -0.640790 5 1 0 2.962914 1.177529 -1.379743 6 1 0 2.905645 -1.331668 -1.349442 7 6 0 -0.273201 0.684569 -1.115648 8 1 0 0.093017 1.301304 -1.938847 9 6 0 -0.307182 -0.722223 -1.096670 10 1 0 0.019356 -1.377019 -1.908401 11 1 0 1.171476 -2.462828 0.072645 12 1 0 1.278741 2.424990 0.002125 13 6 0 0.927692 -0.752271 1.443921 14 1 0 -0.097271 -1.109519 1.735598 15 1 0 1.631577 -1.126657 2.239263 16 6 0 0.960614 0.769777 1.423948 17 1 0 -0.047513 1.182828 1.701339 18 1 0 1.680344 1.132555 2.210568 19 6 0 -1.386552 1.160087 -0.251885 20 6 0 -1.455114 -1.117449 -0.234736 21 8 0 -1.805565 2.254391 0.090001 22 8 0 -1.943745 -2.180355 0.113156 23 8 0 -2.076698 0.044340 0.264607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217586 0.8842791 0.6770091 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8577142677 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=899243. SCF Done: E(RAM1) = -0.502044717130E-01 A.U. after 15 cycles Convg = 0.5052D-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 -0.000130784 -0.002398912 0.000758553 2 6 -0.001672619 0.000983366 -0.001693290 3 6 0.001043556 0.000764364 0.001874716 4 6 -0.000616991 0.000498426 -0.000564357 5 1 0.000250759 0.000050205 -0.000578229 6 1 0.000047027 -0.000059204 -0.000347683 7 6 0.000785625 -0.001923637 -0.000933065 8 1 -0.000904719 -0.000899039 0.000422161 9 6 0.001127792 0.001085689 -0.001549737 10 1 -0.001490396 0.000552682 0.001068822 11 1 0.000478351 0.000282032 -0.000161757 12 1 0.000669983 -0.000019114 -0.000283743 13 6 -0.000028820 0.000164152 -0.000267319 14 1 -0.000132065 0.000092420 0.000400787 15 1 0.000012801 -0.000024367 -0.000080387 16 6 -0.000287941 0.000911219 0.000665449 17 1 -0.000395681 0.000215127 0.001051954 18 1 0.000137511 -0.000124978 0.000040902 19 6 0.001042605 -0.000632513 -0.000097359 20 6 -0.000644039 0.000739854 0.000824739 21 8 0.000388725 -0.000161143 -0.000418614 22 8 0.000235174 0.000052711 -0.000252925 23 8 0.000084147 -0.000149339 0.000120384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398912 RMS 0.000786405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001967432 RMS 0.000386660 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04073 0.00051 0.00197 0.00374 0.00557 Eigenvalues --- 0.00646 0.00898 0.01137 0.01238 0.01371 Eigenvalues --- 0.01593 0.01690 0.01984 0.02050 0.02122 Eigenvalues --- 0.02236 0.02381 0.02434 0.02910 0.03121 Eigenvalues --- 0.03256 0.03379 0.03462 0.03855 0.03994 Eigenvalues --- 0.04749 0.05356 0.05784 0.06271 0.06642 Eigenvalues --- 0.06681 0.09144 0.09366 0.09952 0.10127 Eigenvalues --- 0.10211 0.12934 0.14159 0.15100 0.18203 Eigenvalues --- 0.23991 0.24403 0.25761 0.27013 0.27522 Eigenvalues --- 0.28865 0.30104 0.30893 0.32194 0.32284 Eigenvalues --- 0.32839 0.33010 0.35879 0.36557 0.36622 Eigenvalues --- 0.37891 0.38070 0.41153 0.42979 0.55295 Eigenvalues --- 0.63783 1.18815 1.19428 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.45063 -0.38510 -0.24511 -0.21448 -0.21131 R5 D40 A16 D8 D72 1 -0.18327 0.14122 0.13447 0.13026 0.12818 RFO step: Lambda0=5.544960116D-06 Lambda=-8.82333842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02938467 RMS(Int)= 0.00053635 Iteration 2 RMS(Cart)= 0.00069684 RMS(Int)= 0.00014765 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00014765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63383 -0.00105 0.00000 0.00126 0.00121 2.63504 R2 2.63870 0.00089 0.00000 0.00121 0.00124 2.63994 R3 2.07753 0.00021 0.00000 0.00003 0.00003 2.07756 R4 4.12495 0.00053 0.00000 -0.03951 -0.03942 4.08553 R5 4.61401 0.00002 0.00000 -0.08381 -0.08367 4.53034 R6 2.08233 0.00034 0.00000 -0.00017 -0.00021 2.08212 R7 2.81162 0.00197 0.00000 0.00925 0.00940 2.82101 R8 2.63002 0.00131 0.00000 0.00797 0.00805 2.63807 R9 5.50138 0.00119 0.00000 0.04587 0.04564 5.54702 R10 4.10365 -0.00005 0.00000 0.00315 0.00321 4.10686 R11 2.08210 0.00034 0.00000 -0.00011 -0.00011 2.08199 R12 2.81779 -0.00029 0.00000 -0.00495 -0.00510 2.81269 R13 2.07748 0.00017 0.00000 -0.00001 -0.00001 2.07747 R14 2.06330 0.00023 0.00000 0.00075 0.00065 2.06395 R15 2.65947 0.00164 0.00000 0.01518 0.01490 2.67437 R16 4.88669 -0.00010 0.00000 -0.09215 -0.09219 4.79450 R17 2.81039 0.00076 0.00000 0.00253 0.00229 2.81269 R18 2.06516 0.00000 0.00000 -0.00196 -0.00196 2.06320 R19 4.84870 -0.00029 0.00000 -0.00196 -0.00189 4.84681 R20 2.81365 0.00027 0.00000 -0.00390 -0.00383 2.80982 R21 2.12395 0.00002 0.00000 0.00014 0.00014 2.12409 R22 2.12809 -0.00007 0.00000 0.00000 0.00000 2.12810 R23 2.87717 -0.00003 0.00000 -0.00019 -0.00018 2.87699 R24 2.12447 -0.00017 0.00000 -0.00160 -0.00160 2.12287 R25 2.12826 -0.00001 0.00000 0.00007 0.00007 2.12833 R26 2.30667 0.00017 0.00000 -0.00013 -0.00013 2.30654 R27 2.66442 0.00040 0.00000 -0.00114 -0.00100 2.66342 R28 2.30636 0.00006 0.00000 0.00004 0.00004 2.30640 R29 2.66275 0.00071 0.00000 0.00225 0.00258 2.66533 A1 2.06617 -0.00031 0.00000 -0.00576 -0.00584 2.06033 A2 2.10522 0.00024 0.00000 0.00187 0.00181 2.10704 A3 2.10155 0.00004 0.00000 0.00147 0.00146 2.10300 A4 1.61401 0.00002 0.00000 0.00231 0.00224 1.61625 A5 1.44641 -0.00024 0.00000 -0.00503 -0.00486 1.44155 A6 2.10019 0.00013 0.00000 0.00432 0.00415 2.10434 A7 2.09207 0.00007 0.00000 -0.00432 -0.00455 2.08753 A8 1.72547 0.00043 0.00000 0.03111 0.03116 1.75664 A9 1.43287 -0.00022 0.00000 -0.03243 -0.03235 1.40053 A10 2.18184 0.00052 0.00000 0.04086 0.04082 2.22266 A11 2.02363 -0.00019 0.00000 -0.00037 0.00001 2.02364 A12 1.38253 -0.00052 0.00000 -0.01187 -0.01184 1.37069 A13 1.62678 -0.00050 0.00000 -0.01745 -0.01743 1.60935 A14 2.10139 0.00013 0.00000 0.00149 0.00133 2.10272 A15 2.09039 -0.00002 0.00000 0.00256 0.00257 2.09296 A16 2.18864 -0.00005 0.00000 -0.00682 -0.00689 2.18175 A17 1.49696 0.00069 0.00000 0.00900 0.00899 1.50594 A18 1.73230 0.00090 0.00000 0.00981 0.00975 1.74204 A19 2.02054 -0.00016 0.00000 0.00028 0.00038 2.02092 A20 2.06165 0.00007 0.00000 -0.00058 -0.00048 2.06117 A21 2.10232 -0.00018 0.00000 -0.00034 -0.00042 2.10190 A22 2.10786 0.00010 0.00000 -0.00002 -0.00006 2.10780 A23 1.09078 -0.00014 0.00000 -0.00741 -0.00752 1.08326 A24 1.88546 -0.00038 0.00000 -0.02041 -0.02042 1.86504 A25 1.72157 0.00068 0.00000 0.04438 0.04438 1.76594 A26 2.14492 -0.00011 0.00000 -0.01657 -0.01631 2.12861 A27 1.52585 -0.00002 0.00000 0.00354 0.00339 1.52924 A28 1.96955 0.00029 0.00000 0.02527 0.02502 1.99457 A29 2.19309 0.00010 0.00000 0.01387 0.01358 2.20667 A30 1.31236 -0.00013 0.00000 -0.02775 -0.02763 1.28473 A31 2.10410 -0.00013 0.00000 -0.00647 -0.00635 2.09775 A32 2.32053 -0.00027 0.00000 -0.00948 -0.00953 2.31100 A33 1.86890 0.00007 0.00000 -0.00360 -0.00338 1.86552 A34 1.55383 0.00028 0.00000 0.03000 0.02982 1.58365 A35 1.59128 -0.00053 0.00000 -0.04247 -0.04247 1.54881 A36 1.74334 0.00016 0.00000 -0.00478 -0.00462 1.73872 A37 2.19163 0.00031 0.00000 0.00928 0.00931 2.20094 A38 2.30548 0.00017 0.00000 0.01742 0.01739 2.32287 A39 1.86687 -0.00015 0.00000 0.00055 0.00014 1.86701 A40 1.32827 -0.00059 0.00000 -0.03812 -0.03801 1.29026 A41 2.09591 0.00005 0.00000 0.00819 0.00794 2.10385 A42 1.57121 0.00011 0.00000 -0.00719 -0.00688 1.56433 A43 1.92236 0.00030 0.00000 0.00124 0.00130 1.92365 A44 1.87280 -0.00014 0.00000 0.00021 0.00026 1.87306 A45 1.98424 -0.00008 0.00000 -0.00452 -0.00471 1.97953 A46 1.85568 -0.00011 0.00000 0.00067 0.00064 1.85632 A47 1.91864 -0.00011 0.00000 0.00330 0.00340 1.92205 A48 1.90508 0.00014 0.00000 -0.00068 -0.00067 1.90441 A49 1.98096 0.00001 0.00000 0.00043 0.00054 1.98151 A50 1.92051 0.00072 0.00000 0.00970 0.00967 1.93018 A51 1.87422 -0.00019 0.00000 -0.00340 -0.00344 1.87078 A52 1.92268 -0.00062 0.00000 -0.00413 -0.00418 1.91850 A53 1.90358 0.00035 0.00000 0.00237 0.00233 1.90590 A54 1.85707 -0.00028 0.00000 -0.00540 -0.00537 1.85170 A55 2.35506 0.00014 0.00000 -0.00293 -0.00267 2.35239 A56 1.90305 -0.00035 0.00000 0.00047 -0.00015 1.90290 A57 2.02507 0.00021 0.00000 0.00251 0.00276 2.02783 A58 2.35302 0.00005 0.00000 0.00182 0.00187 2.35489 A59 1.90328 -0.00008 0.00000 -0.00017 -0.00031 1.90297 A60 2.02688 0.00003 0.00000 -0.00163 -0.00158 2.02530 A61 1.88255 0.00051 0.00000 0.00311 0.00303 1.88557 D1 -1.18830 -0.00033 0.00000 -0.02390 -0.02393 -1.21223 D2 -1.62143 -0.00029 0.00000 -0.03108 -0.03117 -1.65259 D3 -2.95635 0.00015 0.00000 0.01184 0.01179 -2.94456 D4 0.58656 0.00019 0.00000 0.01301 0.01292 0.59948 D5 1.80058 -0.00049 0.00000 -0.04173 -0.04174 1.75884 D6 1.36745 -0.00045 0.00000 -0.04891 -0.04898 1.31847 D7 0.03252 0.00000 0.00000 -0.00599 -0.00602 0.02650 D8 -2.70775 0.00003 0.00000 -0.00482 -0.00490 -2.71264 D9 0.00287 -0.00003 0.00000 0.00255 0.00245 0.00532 D10 2.98434 -0.00009 0.00000 -0.00402 -0.00412 2.98023 D11 -2.98634 0.00010 0.00000 0.02029 0.02019 -2.96615 D12 -0.00487 0.00004 0.00000 0.01373 0.01362 0.00876 D13 1.03109 0.00070 0.00000 0.00988 0.00986 1.04095 D14 1.03302 0.00046 0.00000 0.00823 0.00829 1.04132 D15 2.97409 0.00070 0.00000 0.01651 0.01627 2.99036 D16 -1.07631 0.00057 0.00000 0.00937 0.00922 -1.06709 D17 -1.07438 0.00032 0.00000 0.00772 0.00766 -1.06672 D18 0.86669 0.00056 0.00000 0.01600 0.01563 0.88232 D19 -0.56010 -0.00049 0.00000 -0.02602 -0.02606 -0.58616 D20 -2.72365 -0.00024 0.00000 -0.02837 -0.02844 -2.75209 D21 1.54519 -0.00017 0.00000 -0.02513 -0.02517 1.52002 D22 1.15111 -0.00019 0.00000 -0.00559 -0.00577 1.14534 D23 -1.01244 0.00006 0.00000 -0.00794 -0.00815 -1.02059 D24 -3.02678 0.00012 0.00000 -0.00470 -0.00489 -3.03167 D25 1.24028 -0.00039 0.00000 -0.00615 -0.00589 1.23439 D26 -0.92327 -0.00014 0.00000 -0.00850 -0.00827 -0.93154 D27 -2.93761 -0.00007 0.00000 -0.00526 -0.00501 -2.94262 D28 2.96584 -0.00053 0.00000 -0.02599 -0.02597 2.93987 D29 0.80229 -0.00028 0.00000 -0.02835 -0.02835 0.77394 D30 -1.21205 -0.00021 0.00000 -0.02511 -0.02509 -1.23714 D31 0.78350 0.00018 0.00000 -0.00822 -0.00825 0.77525 D32 -2.19744 0.00026 0.00000 -0.00160 -0.00163 -2.19907 D33 1.19962 0.00041 0.00000 -0.00931 -0.00941 1.19021 D34 -1.78132 0.00050 0.00000 -0.00269 -0.00278 -1.78411 D35 2.96314 -0.00016 0.00000 -0.02287 -0.02295 2.94020 D36 -0.01780 -0.00007 0.00000 -0.01625 -0.01632 -0.03412 D37 -0.59052 -0.00033 0.00000 -0.01079 -0.01080 -0.60132 D38 2.71172 -0.00025 0.00000 -0.00416 -0.00417 2.70754 D39 -1.06312 0.00002 0.00000 -0.00919 -0.00921 -1.07233 D40 0.16561 -0.00045 0.00000 -0.04039 -0.04038 0.12523 D41 -1.06489 -0.00031 0.00000 -0.01353 -0.01367 -1.07856 D42 -2.59831 -0.00058 0.00000 -0.04610 -0.04641 -2.64472 D43 3.12961 0.00024 0.00000 -0.00133 -0.00137 3.12824 D44 -1.92485 -0.00023 0.00000 -0.03253 -0.03254 -1.95739 D45 3.12784 -0.00009 0.00000 -0.00568 -0.00583 3.12200 D46 1.59442 -0.00037 0.00000 -0.03824 -0.03858 1.55585 D47 1.05562 -0.00008 0.00000 -0.00653 -0.00660 1.04902 D48 2.28435 -0.00055 0.00000 -0.03773 -0.03777 2.24658 D49 1.05385 -0.00041 0.00000 -0.01087 -0.01106 1.04278 D50 -0.47956 -0.00069 0.00000 -0.04344 -0.04381 -0.52337 D51 1.19998 0.00006 0.00000 -0.00775 -0.00787 1.19211 D52 -2.97426 0.00002 0.00000 -0.00913 -0.00872 -2.98298 D53 -2.97374 0.00007 0.00000 -0.00742 -0.00762 -2.98136 D54 -0.86480 0.00003 0.00000 -0.00880 -0.00847 -0.87327 D55 2.72773 0.00009 0.00000 -0.00058 -0.00060 2.72713 D56 -1.54258 0.00004 0.00000 0.00098 0.00098 -1.54160 D57 0.56567 0.00006 0.00000 -0.00255 -0.00261 0.56306 D58 1.41842 0.00028 0.00000 0.00845 0.00839 1.42681 D59 -2.85189 0.00023 0.00000 0.01001 0.00997 -2.84192 D60 -0.74364 0.00025 0.00000 0.00648 0.00638 -0.73726 D61 0.99776 0.00014 0.00000 0.01342 0.01342 1.01119 D62 3.01063 0.00009 0.00000 0.01498 0.01500 3.02564 D63 -1.16430 0.00011 0.00000 0.01145 0.01141 -1.15289 D64 -0.80754 -0.00001 0.00000 0.01121 0.01119 -0.79635 D65 1.20533 -0.00006 0.00000 0.01277 0.01277 1.21810 D66 -2.96961 -0.00004 0.00000 0.00924 0.00918 -2.96043 D67 -1.81956 0.00082 0.00000 0.03980 0.03985 -1.77972 D68 0.00203 0.00035 0.00000 0.00376 0.00370 0.00573 D69 1.85262 0.00045 0.00000 0.00384 0.00380 1.85642 D70 -0.01179 0.00015 0.00000 -0.00505 -0.00518 -0.01698 D71 1.80980 -0.00032 0.00000 -0.04109 -0.04132 1.76847 D72 -2.62280 -0.00022 0.00000 -0.04101 -0.04123 -2.66403 D73 -1.82309 0.00051 0.00000 0.03483 0.03473 -1.78836 D74 -0.00150 0.00005 0.00000 -0.00122 -0.00141 -0.00291 D75 1.84909 0.00014 0.00000 -0.00114 -0.00132 1.84777 D76 2.62436 0.00018 0.00000 -0.00041 -0.00031 2.62406 D77 -1.83723 -0.00028 0.00000 -0.03645 -0.03645 -1.87368 D78 0.01336 -0.00019 0.00000 -0.03638 -0.03636 -0.02299 D79 1.17627 0.00020 0.00000 0.06738 0.06720 1.24346 D80 -1.96119 0.00023 0.00000 0.05028 0.05005 -1.91113 D81 2.28828 0.00031 0.00000 0.07589 0.07629 2.36457 D82 -0.84917 0.00034 0.00000 0.05878 0.05914 -0.79002 D83 -0.48550 0.00017 0.00000 0.07300 0.07295 -0.41255 D84 2.66023 0.00020 0.00000 0.05590 0.05581 2.71604 D85 3.13056 0.00007 0.00000 0.06162 0.06158 -3.09105 D86 -0.00689 0.00010 0.00000 0.04452 0.04443 0.03754 D87 0.77343 0.00023 0.00000 0.06038 0.06014 0.83356 D88 -2.36403 0.00026 0.00000 0.04328 0.04299 -2.32104 D89 -1.21403 -0.00001 0.00000 0.02568 0.02564 -1.18838 D90 1.92553 0.00029 0.00000 0.03389 0.03383 1.95936 D91 3.12792 -0.00007 0.00000 0.00878 0.00883 3.13676 D92 -0.01570 0.00023 0.00000 0.01700 0.01702 0.00132 D93 0.48210 -0.00052 0.00000 -0.02539 -0.02548 0.45661 D94 -2.66153 -0.00022 0.00000 -0.01718 -0.01730 -2.67883 D95 -0.80770 0.00011 0.00000 0.02482 0.02485 -0.78286 D96 2.33185 0.00041 0.00000 0.03303 0.03303 2.36489 D97 -0.00205 0.00002 0.00000 0.01841 0.01842 0.01637 D98 2.16031 0.00050 0.00000 0.02829 0.02831 2.18862 D99 -2.09070 0.00001 0.00000 0.02079 0.02080 -2.06990 D100 -2.16613 -0.00023 0.00000 0.01754 0.01755 -2.14859 D101 -0.00377 0.00025 0.00000 0.02742 0.02743 0.02367 D102 2.02840 -0.00024 0.00000 0.01993 0.01993 2.04833 D103 2.08798 -0.00012 0.00000 0.01525 0.01523 2.10321 D104 -2.03284 0.00036 0.00000 0.02513 0.02512 -2.00772 D105 -0.00067 -0.00013 0.00000 0.01764 0.01761 0.01694 D106 -0.00299 0.00004 0.00000 -0.03366 -0.03373 -0.03672 D107 -3.14133 0.00007 0.00000 -0.04712 -0.04728 3.09458 D108 0.01134 -0.00016 0.00000 0.01098 0.01095 0.02229 D109 -3.13186 0.00008 0.00000 0.01747 0.01741 -3.11445 Item Value Threshold Converged? Maximum Force 0.001967 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.201163 0.001800 NO RMS Displacement 0.029344 0.001200 NO Predicted change in Energy=-4.892679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147652 -0.659259 -0.751602 2 6 0 -1.197332 -1.295925 0.045836 3 6 0 -1.261118 1.413415 0.057975 4 6 0 -2.183063 0.737260 -0.743065 5 1 0 -2.737497 -1.227797 -1.484763 6 1 0 -2.807893 1.282823 -1.464534 7 6 0 0.439486 -0.623896 -1.196467 8 1 0 0.069453 -1.277510 -1.989407 9 6 0 0.406070 0.790908 -1.189425 10 1 0 0.017555 1.429234 -1.985427 11 1 0 -1.123953 2.501749 -0.044721 12 1 0 -1.005630 -2.375304 -0.064526 13 6 0 -0.837353 0.827203 1.358798 14 1 0 0.168893 1.229753 1.656859 15 1 0 -1.565714 1.183586 2.140255 16 6 0 -0.813051 -0.695040 1.357234 17 1 0 0.198877 -1.062038 1.678616 18 1 0 -1.542441 -1.077915 2.125266 19 6 0 1.611708 -1.032767 -0.375443 20 6 0 1.536928 1.247533 -0.338835 21 8 0 2.128627 -2.099994 -0.086279 22 8 0 1.973025 2.334522 0.004497 23 8 0 2.230186 0.120145 0.148718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394402 0.000000 3 C 2.395273 2.710118 0.000000 4 C 1.396995 2.393297 1.396005 0.000000 5 H 1.099399 2.172437 3.396430 2.172318 0.000000 6 H 2.171607 3.394858 2.174304 1.099349 2.511689 7 C 2.625345 2.161971 2.935356 2.989328 3.246695 8 H 2.613417 2.397352 3.633631 3.269021 2.852386 9 C 2.969203 2.907170 2.173255 2.627874 3.747586 10 H 3.251500 3.609498 2.410549 2.620117 3.860154 11 H 3.397001 3.799462 1.101741 2.173205 4.311236 12 H 2.172808 1.101811 3.799299 3.396295 2.516587 13 C 2.894865 2.522128 1.488409 2.497369 3.989914 14 H 3.838676 3.292570 2.152927 3.396156 4.935225 15 H 3.478156 3.266538 2.116953 2.982257 4.508725 16 C 2.495923 1.492816 2.516828 2.887849 3.473366 17 H 3.402115 2.161035 3.299384 3.843910 4.319344 18 H 2.969498 2.119116 3.249547 3.454356 3.805644 19 C 3.796550 2.852619 3.797998 4.203383 4.492684 20 C 4.169216 3.754108 2.830907 3.776521 5.070613 21 O 4.561242 3.424323 4.884181 5.203080 5.137669 22 O 5.149213 4.820064 3.363180 4.514771 6.090733 23 O 4.536905 3.709949 3.724243 4.544543 5.400285 6 7 8 9 10 6 H 0.000000 7 C 3.775302 0.000000 8 H 3.887148 1.092195 0.000000 9 C 3.263008 1.415215 2.243130 0.000000 10 H 2.876790 2.239604 2.707245 1.091799 0.000000 11 H 2.517400 3.679744 4.414615 2.564819 2.493927 12 H 4.311620 2.537140 2.462949 3.644611 4.383067 13 C 3.473013 3.203964 4.057412 2.835641 3.503877 14 H 4.313602 3.413313 4.426230 2.889665 3.650882 15 H 3.814100 4.292031 5.077881 3.889588 4.425871 16 C 3.981672 2.845224 3.509714 3.190575 4.046706 17 H 4.941501 2.918212 3.676624 3.420818 4.434470 18 H 4.478963 3.894622 4.423638 4.275086 5.061341 19 C 5.106951 1.488409 2.245736 2.332792 3.345867 20 C 4.488419 2.332843 3.354655 1.486892 2.247838 21 O 6.141031 2.502914 2.922083 3.541390 4.529772 22 O 5.110900 3.542075 4.543789 2.502707 2.933122 23 O 5.416331 2.360026 3.345711 2.359650 3.341261 11 12 13 14 15 11 H 0.000000 12 H 4.878528 0.000000 13 C 2.203658 3.508592 0.000000 14 H 2.486926 4.164025 1.124018 0.000000 15 H 2.589754 4.223796 1.126141 1.801295 0.000000 16 C 3.504511 2.209474 1.522438 2.181471 2.169990 17 H 4.173769 2.492799 2.178369 2.292091 2.893047 18 H 4.206895 2.601264 2.171197 2.910911 2.261670 19 C 4.481744 2.957961 3.530578 3.366150 4.619196 20 C 2.956324 4.434500 2.948871 2.419633 3.971946 21 O 5.635339 3.146400 4.410643 4.238667 5.421024 22 O 3.101880 5.573115 3.464732 2.684344 4.290546 23 O 4.118217 4.091850 3.372539 2.784717 4.416557 16 17 18 19 20 16 C 0.000000 17 H 1.123375 0.000000 18 H 1.126266 1.797759 0.000000 19 C 2.999281 2.493212 4.025449 0.000000 20 C 3.488930 3.345834 4.578429 2.281820 0.000000 21 O 3.565262 2.813563 4.405941 1.220571 3.408787 22 O 4.332477 4.181734 5.338622 3.407865 1.220493 23 O 3.374363 2.804347 4.424342 1.409420 1.410432 21 22 23 21 O 0.000000 22 O 4.438174 0.000000 23 O 2.234850 2.233920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278295 0.768252 -0.669691 2 6 0 1.338944 1.380033 0.159585 3 6 0 1.414618 -1.328414 0.101923 4 6 0 2.319872 -0.627854 -0.697177 5 1 0 2.853120 1.357939 -1.398062 6 1 0 2.934684 -1.152028 -1.442709 7 6 0 -0.315861 0.731873 -1.071522 8 1 0 0.037802 1.407078 -1.853769 9 6 0 -0.276225 -0.682481 -1.100931 10 1 0 0.101440 -1.298625 -1.919320 11 1 0 1.280423 -2.414442 -0.026011 12 1 0 1.140735 2.460935 0.079891 13 6 0 1.010523 -0.777301 1.424172 14 1 0 0.011241 -1.192029 1.728890 15 1 0 1.753607 -1.149870 2.183916 16 6 0 0.979629 0.744362 1.461629 17 1 0 -0.028258 1.098312 1.809272 18 1 0 1.720324 1.111151 2.226686 19 6 0 -1.475696 1.114286 -0.220697 20 6 0 -1.390464 -1.165830 -0.243205 21 8 0 -1.992220 2.171395 0.104138 22 8 0 -1.815962 -2.263210 0.079768 23 8 0 -2.080184 -0.054433 0.284432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189158 0.8737670 0.6714349 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.9929167472 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=899243. SCF Done: E(RAM1) = -0.501321181778E-01 A.U. after 16 cycles Convg = 0.4132D-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 -0.000885834 0.001281186 0.000299139 2 6 0.002345783 0.000457075 0.002401660 3 6 -0.000455310 -0.001016168 -0.001778447 4 6 0.000417987 -0.000438362 0.001113319 5 1 -0.000198125 0.000110995 0.000061848 6 1 0.000142085 0.000031247 -0.000096205 7 6 -0.000370594 0.004892097 0.000668170 8 1 0.000916329 0.000715442 -0.001384950 9 6 -0.000522334 -0.004232376 0.000691157 10 1 0.000392432 -0.000070613 -0.000760741 11 1 -0.000126186 0.000379988 -0.000133956 12 1 -0.000617758 -0.000429058 0.000587217 13 6 -0.000306977 -0.000991386 0.000012938 14 1 -0.000002872 -0.000096210 0.000054522 15 1 0.000087298 0.000036836 0.000138119 16 6 -0.000447114 -0.000776640 -0.001404994 17 1 0.000569789 -0.000207900 -0.001309917 18 1 -0.000151638 0.000122518 -0.000134562 19 6 -0.001302794 0.000776806 0.001011707 20 6 0.000815104 -0.001268776 -0.000554713 21 8 -0.000528356 0.000455938 0.000400333 22 8 -0.000084682 0.000145149 0.000225549 23 8 0.000313767 0.000122214 -0.000107192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004892097 RMS 0.001084530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003414659 RMS 0.000493456 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04070 0.00052 0.00204 0.00450 0.00586 Eigenvalues --- 0.00638 0.00906 0.01183 0.01244 0.01379 Eigenvalues --- 0.01599 0.01701 0.02025 0.02112 0.02135 Eigenvalues --- 0.02253 0.02378 0.02482 0.02966 0.03147 Eigenvalues --- 0.03279 0.03378 0.03460 0.03861 0.04032 Eigenvalues --- 0.04756 0.05390 0.05812 0.06267 0.06644 Eigenvalues --- 0.06691 0.09169 0.09382 0.09926 0.10118 Eigenvalues --- 0.10256 0.13055 0.14157 0.15108 0.18272 Eigenvalues --- 0.23910 0.24375 0.25761 0.27209 0.27523 Eigenvalues --- 0.28934 0.30117 0.30887 0.32195 0.32284 Eigenvalues --- 0.32837 0.33014 0.35910 0.36581 0.36614 Eigenvalues --- 0.37892 0.38070 0.41142 0.43021 0.55356 Eigenvalues --- 0.63763 1.18818 1.19435 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.45035 -0.38710 -0.24620 -0.21557 -0.21042 R5 D40 A16 D8 D72 1 -0.18242 0.13964 0.13351 0.12987 0.12837 RFO step: Lambda0=4.496827666D-08 Lambda=-5.18598196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01640914 RMS(Int)= 0.00017421 Iteration 2 RMS(Cart)= 0.00022728 RMS(Int)= 0.00005279 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 0.00088 0.00000 -0.00028 -0.00030 2.63474 R2 2.63994 -0.00074 0.00000 -0.00098 -0.00098 2.63896 R3 2.07756 0.00001 0.00000 0.00008 0.00008 2.07765 R4 4.08553 -0.00038 0.00000 0.01662 0.01664 4.10217 R5 4.53034 0.00037 0.00000 0.04415 0.04417 4.57451 R6 2.08212 -0.00008 0.00000 0.00086 0.00086 2.08298 R7 2.82101 -0.00308 0.00000 -0.00572 -0.00570 2.81531 R8 2.63807 -0.00117 0.00000 -0.00279 -0.00276 2.63530 R9 5.54702 -0.00181 0.00000 -0.02365 -0.02372 5.52330 R10 4.10686 0.00015 0.00000 -0.00560 -0.00556 4.10130 R11 2.08199 0.00004 0.00000 0.00072 0.00072 2.08271 R12 2.81269 0.00033 0.00000 0.00304 0.00300 2.81569 R13 2.07747 0.00000 0.00000 0.00014 0.00014 2.07761 R14 2.06395 0.00034 0.00000 0.00108 0.00108 2.06503 R15 2.67437 -0.00341 0.00000 -0.01047 -0.01061 2.66376 R16 4.79450 0.00034 0.00000 0.04162 0.04161 4.83611 R17 2.81269 -0.00041 0.00000 0.00034 0.00025 2.81294 R18 2.06320 0.00037 0.00000 0.00125 0.00125 2.06445 R19 4.84681 0.00061 0.00000 -0.00270 -0.00266 4.84415 R20 2.80982 0.00031 0.00000 0.00249 0.00250 2.81232 R21 2.12409 -0.00002 0.00000 -0.00014 -0.00014 2.12394 R22 2.12810 0.00005 0.00000 0.00012 0.00012 2.12821 R23 2.87699 -0.00054 0.00000 -0.00036 -0.00038 2.87661 R24 2.12287 0.00021 0.00000 0.00096 0.00096 2.12384 R25 2.12833 -0.00004 0.00000 -0.00011 -0.00011 2.12822 R26 2.30654 -0.00053 0.00000 -0.00014 -0.00014 2.30641 R27 2.66342 -0.00077 0.00000 0.00011 0.00020 2.66362 R28 2.30640 0.00016 0.00000 0.00004 0.00004 2.30644 R29 2.66533 -0.00104 0.00000 -0.00191 -0.00176 2.66357 A1 2.06033 -0.00006 0.00000 0.00160 0.00157 2.06189 A2 2.10704 0.00019 0.00000 0.00030 0.00032 2.10735 A3 2.10300 -0.00016 0.00000 -0.00138 -0.00136 2.10164 A4 1.61625 0.00019 0.00000 0.00198 0.00196 1.61821 A5 1.44155 0.00025 0.00000 0.00793 0.00800 1.44955 A6 2.10434 -0.00010 0.00000 -0.00107 -0.00113 2.10320 A7 2.08753 0.00003 0.00000 0.00230 0.00229 2.08981 A8 1.75664 -0.00041 0.00000 -0.01489 -0.01487 1.74176 A9 1.40053 0.00026 0.00000 0.01297 0.01298 1.41351 A10 2.22266 -0.00039 0.00000 -0.02023 -0.02027 2.20239 A11 2.02364 -0.00001 0.00000 -0.00202 -0.00194 2.02170 A12 1.37069 0.00063 0.00000 0.00694 0.00696 1.37764 A13 1.60935 0.00042 0.00000 0.00607 0.00607 1.61541 A14 2.10272 -0.00011 0.00000 0.00052 0.00047 2.10319 A15 2.09296 -0.00016 0.00000 -0.00285 -0.00285 2.09011 A16 2.18175 -0.00028 0.00000 0.00226 0.00223 2.18398 A17 1.50594 -0.00062 0.00000 -0.00344 -0.00344 1.50251 A18 1.74204 -0.00089 0.00000 -0.00031 -0.00032 1.74172 A19 2.02092 0.00034 0.00000 -0.00037 -0.00035 2.02057 A20 2.06117 -0.00002 0.00000 0.00028 0.00030 2.06146 A21 2.10190 0.00004 0.00000 -0.00024 -0.00025 2.10165 A22 2.10780 -0.00004 0.00000 0.00004 0.00004 2.10784 A23 1.08326 0.00009 0.00000 0.00355 0.00352 1.08678 A24 1.86504 0.00037 0.00000 0.00835 0.00833 1.87337 A25 1.76594 -0.00079 0.00000 -0.02178 -0.02178 1.74417 A26 2.12861 0.00003 0.00000 0.01503 0.01517 2.14378 A27 1.52924 0.00001 0.00000 -0.00120 -0.00124 1.52800 A28 1.99457 -0.00041 0.00000 -0.01867 -0.01878 1.97579 A29 2.20667 -0.00022 0.00000 -0.00676 -0.00680 2.19987 A30 1.28473 0.00023 0.00000 0.01370 0.01373 1.29846 A31 2.09775 0.00028 0.00000 0.00293 0.00296 2.10072 A32 2.31100 0.00029 0.00000 0.00365 0.00361 2.31460 A33 1.86552 -0.00004 0.00000 0.00131 0.00133 1.86685 A34 1.58365 -0.00048 0.00000 -0.01248 -0.01250 1.57115 A35 1.54881 0.00020 0.00000 0.01270 0.01271 1.56152 A36 1.73872 -0.00027 0.00000 0.00177 0.00181 1.74053 A37 2.20094 -0.00019 0.00000 -0.00124 -0.00122 2.19972 A38 2.32287 0.00019 0.00000 -0.00566 -0.00568 2.31719 A39 1.86701 0.00009 0.00000 0.00067 0.00053 1.86754 A40 1.29026 0.00024 0.00000 0.01321 0.01321 1.30346 A41 2.10385 -0.00001 0.00000 -0.00433 -0.00427 2.09958 A42 1.56433 -0.00024 0.00000 -0.00095 -0.00084 1.56350 A43 1.92365 -0.00005 0.00000 0.00085 0.00086 1.92451 A44 1.87306 0.00028 0.00000 -0.00034 -0.00032 1.87274 A45 1.97953 -0.00018 0.00000 0.00198 0.00193 1.98146 A46 1.85632 -0.00008 0.00000 -0.00168 -0.00169 1.85463 A47 1.92205 0.00000 0.00000 -0.00122 -0.00120 1.92085 A48 1.90441 0.00003 0.00000 0.00019 0.00020 1.90461 A49 1.98151 0.00041 0.00000 -0.00057 -0.00056 1.98094 A50 1.93018 -0.00089 0.00000 -0.00528 -0.00528 1.92490 A51 1.87078 -0.00003 0.00000 0.00171 0.00171 1.87249 A52 1.91850 0.00038 0.00000 0.00200 0.00198 1.92047 A53 1.90590 -0.00031 0.00000 -0.00088 -0.00087 1.90503 A54 1.85170 0.00044 0.00000 0.00334 0.00334 1.85504 A55 2.35239 -0.00028 0.00000 0.00069 0.00081 2.35320 A56 1.90290 0.00074 0.00000 0.00099 0.00074 1.90364 A57 2.02783 -0.00045 0.00000 -0.00162 -0.00151 2.02632 A58 2.35489 -0.00021 0.00000 -0.00162 -0.00157 2.35332 A59 1.90297 0.00040 0.00000 0.00060 0.00050 1.90348 A60 2.02530 -0.00019 0.00000 0.00103 0.00108 2.02638 A61 1.88557 -0.00118 0.00000 -0.00249 -0.00252 1.88305 D1 -1.21223 0.00052 0.00000 0.01370 0.01369 -1.19854 D2 -1.65259 0.00045 0.00000 0.01633 0.01632 -1.63627 D3 -2.94456 -0.00006 0.00000 -0.00472 -0.00473 -2.94929 D4 0.59948 0.00015 0.00000 -0.00204 -0.00206 0.59742 D5 1.75884 0.00034 0.00000 0.01707 0.01706 1.77590 D6 1.31847 0.00026 0.00000 0.01970 0.01969 1.33816 D7 0.02650 -0.00024 0.00000 -0.00136 -0.00136 0.02514 D8 -2.71264 -0.00003 0.00000 0.00133 0.00131 -2.71133 D9 0.00532 -0.00009 0.00000 -0.00304 -0.00305 0.00227 D10 2.98023 -0.00019 0.00000 -0.00244 -0.00246 2.97777 D11 -2.96615 0.00006 0.00000 -0.00657 -0.00658 -2.97273 D12 0.00876 -0.00004 0.00000 -0.00597 -0.00599 0.00277 D13 1.04095 -0.00045 0.00000 -0.00468 -0.00469 1.03626 D14 1.04132 -0.00028 0.00000 -0.01049 -0.01053 1.03079 D15 2.99036 -0.00052 0.00000 -0.01508 -0.01519 2.97517 D16 -1.06709 -0.00046 0.00000 -0.00507 -0.00511 -1.07220 D17 -1.06672 -0.00029 0.00000 -0.01089 -0.01095 -1.07767 D18 0.88232 -0.00053 0.00000 -0.01548 -0.01561 0.86671 D19 -0.58616 0.00015 0.00000 0.01109 0.01108 -0.57508 D20 -2.75209 0.00003 0.00000 0.01300 0.01299 -2.73910 D21 1.52002 -0.00001 0.00000 0.01082 0.01081 1.53083 D22 1.14534 0.00013 0.00000 0.00506 0.00501 1.15035 D23 -1.02059 0.00001 0.00000 0.00696 0.00692 -1.01366 D24 -3.03167 -0.00003 0.00000 0.00478 0.00475 -3.02692 D25 1.23439 0.00025 0.00000 0.00917 0.00917 1.24356 D26 -0.93154 0.00013 0.00000 0.01107 0.01108 -0.92046 D27 -2.94262 0.00009 0.00000 0.00889 0.00891 -2.93371 D28 2.93987 0.00037 0.00000 0.01350 0.01350 2.95337 D29 0.77394 0.00026 0.00000 0.01540 0.01541 0.78936 D30 -1.23714 0.00022 0.00000 0.01322 0.01324 -1.22390 D31 0.77525 -0.00003 0.00000 0.00410 0.00409 0.77934 D32 -2.19907 0.00007 0.00000 0.00353 0.00353 -2.19554 D33 1.19021 -0.00054 0.00000 0.00575 0.00571 1.19593 D34 -1.78411 -0.00045 0.00000 0.00518 0.00515 -1.77895 D35 2.94020 0.00000 0.00000 0.01081 0.01079 2.95098 D36 -0.03412 0.00009 0.00000 0.01024 0.01022 -0.02390 D37 -0.60132 0.00027 0.00000 0.00296 0.00296 -0.59837 D38 2.70754 0.00037 0.00000 0.00239 0.00240 2.70994 D39 -1.07233 0.00005 0.00000 0.00567 0.00566 -1.06667 D40 0.12523 0.00054 0.00000 0.01880 0.01879 0.14402 D41 -1.07856 0.00026 0.00000 0.00729 0.00725 -1.07131 D42 -2.64472 0.00076 0.00000 0.02072 0.02058 -2.62414 D43 3.12824 -0.00020 0.00000 -0.00012 -0.00013 3.12811 D44 -1.95739 0.00028 0.00000 0.01301 0.01301 -1.94438 D45 3.12200 0.00000 0.00000 0.00150 0.00147 3.12347 D46 1.55585 0.00050 0.00000 0.01493 0.01480 1.57065 D47 1.04902 -0.00006 0.00000 0.00227 0.00225 1.05126 D48 2.24658 0.00042 0.00000 0.01539 0.01538 2.26196 D49 1.04278 0.00014 0.00000 0.00389 0.00384 1.04663 D50 -0.52337 0.00065 0.00000 0.01731 0.01717 -0.50620 D51 1.19211 -0.00006 0.00000 -0.00253 -0.00253 1.18958 D52 -2.98298 -0.00005 0.00000 -0.00447 -0.00432 -2.98730 D53 -2.98136 -0.00026 0.00000 -0.00414 -0.00413 -2.98549 D54 -0.87327 -0.00025 0.00000 -0.00608 -0.00592 -0.87919 D55 2.72713 -0.00004 0.00000 0.00656 0.00655 2.73369 D56 -1.54160 0.00000 0.00000 0.00482 0.00482 -1.53678 D57 0.56306 0.00013 0.00000 0.00605 0.00604 0.56910 D58 1.42681 -0.00044 0.00000 -0.00013 -0.00016 1.42666 D59 -2.84192 -0.00040 0.00000 -0.00187 -0.00189 -2.84381 D60 -0.73726 -0.00027 0.00000 -0.00065 -0.00067 -0.73793 D61 1.01119 0.00004 0.00000 0.00031 0.00032 1.01151 D62 3.02564 0.00008 0.00000 -0.00142 -0.00141 3.02423 D63 -1.15289 0.00021 0.00000 -0.00020 -0.00019 -1.15308 D64 -0.79635 0.00013 0.00000 -0.00070 -0.00070 -0.79705 D65 1.21810 0.00017 0.00000 -0.00244 -0.00243 1.21567 D66 -2.96043 0.00030 0.00000 -0.00122 -0.00121 -2.96164 D67 -1.77972 -0.00059 0.00000 -0.00413 -0.00413 -1.78384 D68 0.00573 -0.00022 0.00000 0.01113 0.01110 0.01683 D69 1.85642 -0.00037 0.00000 0.00711 0.00710 1.86352 D70 -0.01698 0.00001 0.00000 0.02012 0.02007 0.00310 D71 1.76847 0.00037 0.00000 0.03538 0.03529 1.80377 D72 -2.66403 0.00023 0.00000 0.03136 0.03130 -2.63273 D73 -1.78836 -0.00041 0.00000 0.00143 0.00140 -1.78696 D74 -0.00291 -0.00005 0.00000 0.01669 0.01662 0.01371 D75 1.84777 -0.00020 0.00000 0.01267 0.01263 1.86040 D76 2.62406 0.00016 0.00000 0.01635 0.01637 2.64043 D77 -1.87368 0.00053 0.00000 0.03160 0.03160 -1.84208 D78 -0.02299 0.00038 0.00000 0.02759 0.02760 0.00461 D79 1.24346 -0.00018 0.00000 -0.03650 -0.03658 1.20689 D80 -1.91113 -0.00032 0.00000 -0.03068 -0.03077 -1.94191 D81 2.36457 -0.00041 0.00000 -0.04147 -0.04129 2.32329 D82 -0.79002 -0.00055 0.00000 -0.03565 -0.03548 -0.82551 D83 -0.41255 -0.00013 0.00000 -0.04252 -0.04255 -0.45510 D84 2.71604 -0.00027 0.00000 -0.03670 -0.03674 2.67930 D85 -3.09105 -0.00011 0.00000 -0.03573 -0.03578 -3.12682 D86 0.03754 -0.00025 0.00000 -0.02991 -0.02997 0.00757 D87 0.83356 -0.00021 0.00000 -0.03462 -0.03466 0.79890 D88 -2.32104 -0.00035 0.00000 -0.02880 -0.02886 -2.34989 D89 -1.18838 0.00013 0.00000 -0.01852 -0.01855 -1.20694 D90 1.95936 -0.00017 0.00000 -0.02226 -0.02231 1.93705 D91 3.13676 -0.00007 0.00000 -0.01293 -0.01292 3.12384 D92 0.00132 -0.00037 0.00000 -0.01666 -0.01667 -0.01536 D93 0.45661 0.00020 0.00000 -0.00339 -0.00340 0.45322 D94 -2.67883 -0.00010 0.00000 -0.00712 -0.00715 -2.68598 D95 -0.78286 0.00007 0.00000 -0.01928 -0.01930 -0.80215 D96 2.36489 -0.00023 0.00000 -0.02302 -0.02305 2.34184 D97 0.01637 -0.00009 0.00000 -0.01200 -0.01200 0.00436 D98 2.18862 -0.00067 0.00000 -0.01783 -0.01784 2.17078 D99 -2.06990 -0.00010 0.00000 -0.01319 -0.01320 -2.08310 D100 -2.14859 0.00011 0.00000 -0.01363 -0.01363 -2.16222 D101 0.02367 -0.00047 0.00000 -0.01946 -0.01946 0.00420 D102 2.04833 0.00010 0.00000 -0.01483 -0.01482 2.03351 D103 2.10321 0.00018 0.00000 -0.01102 -0.01102 2.09219 D104 -2.00772 -0.00040 0.00000 -0.01685 -0.01686 -2.02458 D105 0.01694 0.00017 0.00000 -0.01221 -0.01222 0.00472 D106 -0.03672 0.00005 0.00000 0.01954 0.01953 -0.01719 D107 3.09458 -0.00006 0.00000 0.02416 0.02414 3.11872 D108 0.02229 0.00019 0.00000 -0.00220 -0.00223 0.02007 D109 -3.11445 -0.00005 0.00000 -0.00513 -0.00518 -3.11963 Item Value Threshold Converged? Maximum Force 0.003415 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.129392 0.001800 NO RMS Displacement 0.016425 0.001200 NO Predicted change in Energy=-2.687577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155100 -0.658942 -0.748776 2 6 0 -1.203038 -1.301470 0.041568 3 6 0 -1.257066 1.409081 0.055618 4 6 0 -2.184074 0.737211 -0.740622 5 1 0 -2.755698 -1.223895 -1.476021 6 1 0 -2.809753 1.285163 -1.459652 7 6 0 0.440953 -0.613023 -1.197627 8 1 0 0.091666 -1.263216 -2.003472 9 6 0 0.407216 0.796174 -1.195290 10 1 0 0.024733 1.431201 -1.997735 11 1 0 -1.122383 2.498686 -0.040795 12 1 0 -1.022253 -2.383217 -0.068589 13 6 0 -0.830053 0.815957 1.354064 14 1 0 0.175802 1.218086 1.653721 15 1 0 -1.557118 1.168526 2.138540 16 6 0 -0.802886 -0.706021 1.347255 17 1 0 0.215546 -1.074286 1.647747 18 1 0 -1.520358 -1.091816 2.124904 19 6 0 1.592209 -1.021282 -0.346925 20 6 0 1.541079 1.257203 -0.348774 21 8 0 2.082798 -2.089282 -0.017808 22 8 0 1.982597 2.346722 -0.020650 23 8 0 2.223294 0.133124 0.158881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394242 0.000000 3 C 2.393791 2.711126 0.000000 4 C 1.396477 2.393841 1.394543 0.000000 5 H 1.099443 2.172522 3.394758 2.171061 0.000000 6 H 2.171050 3.394976 2.173071 1.099422 2.509693 7 C 2.634970 2.170776 2.922806 2.987098 3.266381 8 H 2.643363 2.420725 3.633194 3.282604 2.896072 9 C 2.980303 2.919392 2.170314 2.631537 3.763445 10 H 3.268068 3.624040 2.420693 2.634536 3.879757 11 H 3.396815 3.801904 1.102122 2.172496 4.311056 12 H 2.172354 1.102268 3.801591 3.396841 2.515894 13 C 2.890158 2.518980 1.489999 2.495452 3.984782 14 H 3.837751 3.293691 2.154883 3.396046 4.934800 15 H 3.468979 3.259378 2.118127 2.978033 4.497258 16 C 2.494805 1.489799 2.519575 2.889607 3.471680 17 H 3.396439 2.154948 3.297055 3.839792 4.313769 18 H 2.974612 2.117766 3.256647 3.463683 3.809222 19 C 3.786173 2.835989 3.766573 4.184210 4.496689 20 C 4.182506 3.772181 2.831292 3.781627 5.088107 21 O 4.532104 3.379480 4.837212 5.168919 5.127019 22 O 5.165726 4.843702 3.373486 4.524382 6.108916 23 O 4.541096 3.716393 3.708320 4.538604 5.413389 6 7 8 9 10 6 H 0.000000 7 C 3.773441 0.000000 8 H 3.899770 1.092767 0.000000 9 C 3.264642 1.409603 2.234685 0.000000 10 H 2.888801 2.234337 2.695254 1.092461 0.000000 11 H 2.516547 3.669470 4.413379 2.563411 2.506993 12 H 4.311290 2.559158 2.497797 3.663519 4.400860 13 C 3.472227 3.188819 4.055314 2.833802 3.513366 14 H 4.314061 3.399036 4.420294 2.889364 3.660787 15 H 3.811782 4.277407 5.078200 3.887374 4.436217 16 C 3.983849 2.834115 3.512558 3.191469 4.054828 17 H 4.937141 2.891318 3.658201 3.408550 4.427573 18 H 4.490168 3.887826 4.435255 4.278287 5.074354 19 C 5.092653 1.488543 2.248179 2.329609 3.346166 20 C 4.490498 2.329930 3.345345 1.488214 2.246920 21 O 6.115786 2.503391 2.930845 3.538346 4.533160 22 O 5.115101 3.538648 4.531981 2.503158 2.929210 23 O 5.410953 2.360845 3.342062 2.360414 3.342105 11 12 13 14 15 11 H 0.000000 12 H 4.883009 0.000000 13 C 2.205145 3.506508 0.000000 14 H 2.489297 4.167862 1.123942 0.000000 15 H 2.589946 4.215730 1.126201 1.800143 0.000000 16 C 3.506980 2.205839 1.522235 2.180353 2.170005 17 H 4.172212 2.488224 2.180033 2.292724 2.900589 18 H 4.211928 2.593692 2.170326 2.904242 2.260682 19 C 4.455659 2.961039 3.483700 3.320175 4.570673 20 C 2.954684 4.461148 2.952393 2.423943 3.974093 21 O 5.596710 3.119346 4.336721 4.167652 5.339675 22 O 3.108762 5.603905 3.484837 2.709584 4.310433 23 O 4.102354 4.113064 3.349277 2.757520 4.391198 16 17 18 19 20 16 C 0.000000 17 H 1.123885 0.000000 18 H 1.126207 1.800375 0.000000 19 C 2.950613 2.424195 3.975297 0.000000 20 C 3.496417 3.343497 4.583598 2.279060 0.000000 21 O 3.479077 2.700170 4.309162 1.220499 3.406165 22 O 4.353082 4.196345 5.357018 3.406217 1.220514 23 O 3.357702 2.775898 4.402347 1.409526 1.409498 21 22 23 21 O 0.000000 22 O 4.437137 0.000000 23 O 2.233841 2.233872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307706 0.688565 -0.673011 2 6 0 1.378527 1.354183 0.125417 3 6 0 1.368393 -1.356873 0.141917 4 6 0 2.303640 -0.707875 -0.663605 5 1 0 2.914754 1.238480 -1.406402 6 1 0 2.909446 -1.271139 -1.387802 7 6 0 -0.292761 0.703852 -1.097749 8 1 0 0.064348 1.344876 -1.907501 9 6 0 -0.292430 -0.705746 -1.094190 10 1 0 0.067421 -1.350364 -1.899451 11 1 0 1.207022 -2.443060 0.047942 12 1 0 1.222429 2.439819 0.015761 13 6 0 0.967640 -0.752659 1.443616 14 1 0 -0.044642 -1.130554 1.753013 15 1 0 1.693392 -1.121694 2.221708 16 6 0 0.976508 0.769529 1.435402 17 1 0 -0.030071 1.162110 1.744911 18 1 0 1.710116 1.138871 2.205951 19 6 0 -1.426064 1.140045 -0.236865 20 6 0 -1.428997 -1.139013 -0.236708 21 8 0 -1.888113 2.219668 0.095618 22 8 0 -1.893161 -2.217466 0.096677 23 8 0 -2.079623 0.001374 0.276020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202390 0.8788692 0.6742778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4181816997 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=899243. SCF Done: E(RAM1) = -0.504097327022E-01 A.U. after 15 cycles Convg = 0.7545D-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 -0.000135419 -0.000406459 0.000185179 2 6 0.000315198 -0.000110381 0.000082403 3 6 -0.000092169 -0.000286705 0.000211347 4 6 0.000008630 0.000411911 0.000404090 5 1 -0.000016730 0.000007286 -0.000059191 6 1 0.000066003 0.000022077 -0.000097632 7 6 -0.000043739 -0.000351445 0.000147293 8 1 0.000051143 0.000100432 0.000058911 9 6 0.000423622 0.000580182 -0.000353668 10 1 -0.000006161 -0.000004159 -0.000222470 11 1 0.000060894 0.000061990 -0.000169398 12 1 -0.000102333 -0.000005329 0.000014196 13 6 -0.000175548 -0.000100535 -0.000117862 14 1 0.000079345 -0.000029976 -0.000148197 15 1 -0.000004537 0.000014703 -0.000006094 16 6 -0.000110368 0.000175751 -0.000119992 17 1 0.000080858 -0.000011778 -0.000128737 18 1 0.000019892 0.000006456 0.000017011 19 6 -0.000030344 -0.000141355 -0.000238107 20 6 -0.000266127 0.000138119 0.000450025 21 8 -0.000098713 -0.000046078 0.000143333 22 8 -0.000008127 0.000024424 0.000010649 23 8 -0.000015269 -0.000049129 -0.000063089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580182 RMS 0.000182544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000382197 RMS 0.000082078 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04067 0.00109 0.00257 0.00460 0.00629 Eigenvalues --- 0.00649 0.00911 0.01182 0.01246 0.01375 Eigenvalues --- 0.01596 0.01703 0.02025 0.02112 0.02143 Eigenvalues --- 0.02254 0.02379 0.02484 0.02945 0.03164 Eigenvalues --- 0.03292 0.03376 0.03466 0.03879 0.04028 Eigenvalues --- 0.04760 0.05403 0.05808 0.06271 0.06643 Eigenvalues --- 0.06696 0.09169 0.09388 0.09930 0.10125 Eigenvalues --- 0.10275 0.13100 0.14162 0.15115 0.18295 Eigenvalues --- 0.23963 0.24410 0.25763 0.27253 0.27531 Eigenvalues --- 0.28971 0.30130 0.30901 0.32195 0.32284 Eigenvalues --- 0.32850 0.33017 0.35919 0.36606 0.36619 Eigenvalues --- 0.37895 0.38071 0.41149 0.43041 0.55387 Eigenvalues --- 0.63814 1.18819 1.19438 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.45030 -0.38623 -0.24578 -0.21531 -0.21097 R5 D40 A16 D8 D72 1 -0.18465 0.14137 0.13363 0.13010 0.12508 RFO step: Lambda0=2.799013652D-07 Lambda=-2.41636514D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643442 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63474 0.00001 0.00000 -0.00053 -0.00052 2.63421 R2 2.63896 0.00038 0.00000 0.00046 0.00046 2.63942 R3 2.07765 0.00004 0.00000 0.00006 0.00006 2.07771 R4 4.10217 -0.00003 0.00000 -0.00082 -0.00084 4.10134 R5 4.57451 -0.00001 0.00000 0.00590 0.00591 4.58042 R6 2.08298 -0.00004 0.00000 -0.00010 -0.00009 2.08290 R7 2.81531 -0.00021 0.00000 0.00031 0.00032 2.81563 R8 2.63530 -0.00023 0.00000 0.00026 0.00026 2.63556 R9 5.52330 0.00005 0.00000 -0.00429 -0.00431 5.51899 R10 4.10130 0.00004 0.00000 -0.00089 -0.00091 4.10039 R11 2.08271 0.00015 0.00000 0.00018 0.00019 2.08290 R12 2.81569 -0.00024 0.00000 -0.00093 -0.00093 2.81476 R13 2.07761 0.00004 0.00000 0.00005 0.00005 2.07766 R14 2.06503 -0.00006 0.00000 -0.00056 -0.00056 2.06447 R15 2.66376 0.00038 0.00000 0.00250 0.00250 2.66627 R16 4.83611 0.00001 0.00000 0.00300 0.00300 4.83911 R17 2.81294 -0.00015 0.00000 -0.00082 -0.00082 2.81212 R18 2.06445 0.00016 0.00000 0.00017 0.00017 2.06462 R19 4.84415 -0.00008 0.00000 -0.00543 -0.00542 4.83873 R20 2.81232 0.00002 0.00000 -0.00001 -0.00001 2.81230 R21 2.12394 0.00002 0.00000 0.00006 0.00006 2.12400 R22 2.12821 0.00000 0.00000 -0.00001 -0.00001 2.12820 R23 2.87661 -0.00011 0.00000 -0.00032 -0.00031 2.87630 R24 2.12384 0.00004 0.00000 0.00025 0.00025 2.12408 R25 2.12822 0.00000 0.00000 -0.00015 -0.00015 2.12807 R26 2.30641 0.00004 0.00000 0.00009 0.00009 2.30650 R27 2.66362 0.00008 0.00000 0.00003 0.00004 2.66366 R28 2.30644 0.00002 0.00000 -0.00001 -0.00001 2.30642 R29 2.66357 0.00010 0.00000 0.00015 0.00016 2.66372 A1 2.06189 -0.00007 0.00000 -0.00055 -0.00055 2.06134 A2 2.10735 0.00006 0.00000 0.00047 0.00047 2.10782 A3 2.10164 0.00000 0.00000 -0.00007 -0.00007 2.10158 A4 1.61821 0.00010 0.00000 -0.00041 -0.00041 1.61780 A5 1.44955 0.00011 0.00000 -0.00344 -0.00343 1.44612 A6 2.10320 -0.00006 0.00000 -0.00078 -0.00078 2.10242 A7 2.08981 -0.00006 0.00000 0.00032 0.00032 2.09013 A8 1.74176 -0.00012 0.00000 -0.00151 -0.00151 1.74025 A9 1.41351 0.00001 0.00000 0.00511 0.00511 1.41862 A10 2.20239 -0.00013 0.00000 -0.00154 -0.00156 2.20083 A11 2.02170 0.00011 0.00000 0.00035 0.00036 2.02206 A12 1.37764 0.00010 0.00000 -0.00110 -0.00111 1.37654 A13 1.61541 0.00016 0.00000 0.00336 0.00336 1.61877 A14 2.10319 -0.00004 0.00000 -0.00257 -0.00257 2.10062 A15 2.09011 -0.00005 0.00000 -0.00067 -0.00067 2.08944 A16 2.18398 -0.00002 0.00000 -0.00125 -0.00127 2.18271 A17 1.50251 -0.00014 0.00000 0.00249 0.00249 1.50500 A18 1.74172 -0.00009 0.00000 -0.00035 -0.00036 1.74136 A19 2.02057 0.00010 0.00000 0.00301 0.00302 2.02359 A20 2.06146 0.00001 0.00000 0.00037 0.00037 2.06184 A21 2.10165 0.00001 0.00000 -0.00014 -0.00014 2.10151 A22 2.10784 -0.00002 0.00000 -0.00035 -0.00034 2.10750 A23 1.08678 0.00003 0.00000 0.00081 0.00082 1.08760 A24 1.87337 0.00007 0.00000 0.00230 0.00228 1.87565 A25 1.74417 -0.00011 0.00000 -0.00613 -0.00612 1.73805 A26 2.14378 0.00003 0.00000 -0.00382 -0.00382 2.13996 A27 1.52800 0.00002 0.00000 0.00036 0.00037 1.52837 A28 1.97579 -0.00006 0.00000 0.00270 0.00271 1.97850 A29 2.19987 -0.00001 0.00000 -0.00181 -0.00181 2.19806 A30 1.29846 0.00000 0.00000 0.00630 0.00631 1.30478 A31 2.10072 0.00001 0.00000 0.00119 0.00120 2.10191 A32 2.31460 0.00006 0.00000 0.00183 0.00179 2.31640 A33 1.86685 0.00001 0.00000 0.00032 0.00032 1.86718 A34 1.57115 -0.00007 0.00000 -0.00775 -0.00774 1.56341 A35 1.56152 0.00013 0.00000 0.00431 0.00430 1.56582 A36 1.74053 -0.00014 0.00000 -0.00058 -0.00058 1.73995 A37 2.19972 -0.00002 0.00000 -0.00171 -0.00170 2.19803 A38 2.31719 -0.00009 0.00000 -0.00194 -0.00198 2.31521 A39 1.86754 0.00000 0.00000 -0.00065 -0.00066 1.86687 A40 1.30346 0.00009 0.00000 -0.00003 -0.00003 1.30343 A41 2.09958 0.00009 0.00000 0.00179 0.00179 2.10137 A42 1.56350 -0.00010 0.00000 0.00418 0.00420 1.56770 A43 1.92451 -0.00012 0.00000 0.00006 0.00006 1.92457 A44 1.87274 0.00000 0.00000 0.00015 0.00015 1.87289 A45 1.98146 0.00011 0.00000 -0.00047 -0.00048 1.98098 A46 1.85463 0.00006 0.00000 0.00045 0.00045 1.85508 A47 1.92085 -0.00002 0.00000 -0.00043 -0.00043 1.92041 A48 1.90461 -0.00004 0.00000 0.00033 0.00034 1.90494 A49 1.98094 0.00005 0.00000 0.00067 0.00066 1.98160 A50 1.92490 -0.00010 0.00000 -0.00116 -0.00116 1.92375 A51 1.87249 0.00003 0.00000 0.00058 0.00059 1.87308 A52 1.92047 0.00003 0.00000 -0.00052 -0.00052 1.91996 A53 1.90503 -0.00005 0.00000 0.00044 0.00045 1.90548 A54 1.85504 0.00004 0.00000 -0.00001 -0.00001 1.85503 A55 2.35320 0.00000 0.00000 0.00048 0.00048 2.35368 A56 1.90364 -0.00003 0.00000 -0.00026 -0.00027 1.90337 A57 2.02632 0.00003 0.00000 -0.00018 -0.00018 2.02614 A58 2.35332 0.00004 0.00000 0.00023 0.00024 2.35356 A59 1.90348 -0.00011 0.00000 -0.00001 -0.00002 1.90346 A60 2.02638 0.00007 0.00000 -0.00023 -0.00022 2.02616 A61 1.88305 0.00014 0.00000 0.00074 0.00074 1.88379 D1 -1.19854 0.00008 0.00000 0.00246 0.00247 -1.19607 D2 -1.63627 0.00009 0.00000 0.00441 0.00443 -1.63184 D3 -2.94929 -0.00001 0.00000 0.00030 0.00030 -2.94899 D4 0.59742 -0.00002 0.00000 0.00052 0.00052 0.59794 D5 1.77590 0.00003 0.00000 0.00146 0.00146 1.77735 D6 1.33816 0.00004 0.00000 0.00341 0.00342 1.34158 D7 0.02514 -0.00006 0.00000 -0.00071 -0.00071 0.02443 D8 -2.71133 -0.00006 0.00000 -0.00049 -0.00049 -2.71182 D9 0.00227 -0.00001 0.00000 -0.00311 -0.00311 -0.00083 D10 2.97777 -0.00006 0.00000 -0.00392 -0.00393 2.97384 D11 -2.97273 0.00002 0.00000 -0.00216 -0.00215 -2.97488 D12 0.00277 -0.00002 0.00000 -0.00297 -0.00297 -0.00020 D13 1.03626 -0.00003 0.00000 0.00041 0.00041 1.03666 D14 1.03079 -0.00003 0.00000 0.00790 0.00791 1.03869 D15 2.97517 -0.00004 0.00000 0.00649 0.00649 2.98165 D16 -1.07220 0.00003 0.00000 0.00041 0.00041 -1.07179 D17 -1.07767 0.00004 0.00000 0.00790 0.00791 -1.06976 D18 0.86671 0.00002 0.00000 0.00649 0.00649 0.87320 D19 -0.57508 0.00001 0.00000 0.00479 0.00479 -0.57029 D20 -2.73910 0.00001 0.00000 0.00588 0.00588 -2.73322 D21 1.53083 0.00000 0.00000 0.00616 0.00617 1.53700 D22 1.15035 0.00004 0.00000 0.00348 0.00347 1.15382 D23 -1.01366 0.00004 0.00000 0.00457 0.00456 -1.00910 D24 -3.02692 0.00003 0.00000 0.00485 0.00485 -3.02208 D25 1.24356 0.00002 0.00000 -0.00113 -0.00112 1.24243 D26 -0.92046 0.00001 0.00000 -0.00004 -0.00004 -0.92049 D27 -2.93371 0.00001 0.00000 0.00025 0.00025 -2.93346 D28 2.95337 0.00004 0.00000 0.00526 0.00526 2.95863 D29 0.78936 0.00004 0.00000 0.00635 0.00635 0.79570 D30 -1.22390 0.00003 0.00000 0.00663 0.00663 -1.21727 D31 0.77934 -0.00006 0.00000 0.00243 0.00243 0.78177 D32 -2.19554 -0.00002 0.00000 0.00323 0.00323 -2.19231 D33 1.19593 0.00001 0.00000 0.00142 0.00140 1.19732 D34 -1.77895 0.00005 0.00000 0.00221 0.00220 -1.77676 D35 2.95098 -0.00003 0.00000 -0.00010 -0.00012 2.95087 D36 -0.02390 0.00002 0.00000 0.00069 0.00069 -0.02321 D37 -0.59837 0.00003 0.00000 -0.00007 -0.00007 -0.59843 D38 2.70994 0.00007 0.00000 0.00073 0.00073 2.71067 D39 -1.06667 0.00004 0.00000 -0.00081 -0.00081 -1.06748 D40 0.14402 0.00007 0.00000 0.00832 0.00831 0.15233 D41 -1.07131 0.00006 0.00000 -0.00073 -0.00073 -1.07204 D42 -2.62414 0.00013 0.00000 0.00769 0.00769 -2.61645 D43 3.12811 0.00001 0.00000 0.00336 0.00336 3.13146 D44 -1.94438 0.00005 0.00000 0.01248 0.01248 -1.93191 D45 3.12347 0.00004 0.00000 0.00343 0.00344 3.12691 D46 1.57065 0.00011 0.00000 0.01186 0.01186 1.58250 D47 1.05126 0.00000 0.00000 -0.00196 -0.00197 1.04930 D48 2.26196 0.00004 0.00000 0.00717 0.00715 2.26911 D49 1.04663 0.00003 0.00000 -0.00189 -0.00189 1.04474 D50 -0.50620 0.00010 0.00000 0.00654 0.00653 -0.49967 D51 1.18958 -0.00001 0.00000 0.00796 0.00796 1.19754 D52 -2.98730 0.00009 0.00000 0.01057 0.01057 -2.97674 D53 -2.98549 -0.00003 0.00000 0.00799 0.00798 -2.97751 D54 -0.87919 0.00007 0.00000 0.01059 0.01059 -0.86861 D55 2.73369 0.00000 0.00000 0.00459 0.00458 2.73827 D56 -1.53678 0.00001 0.00000 0.00524 0.00523 -1.53155 D57 0.56910 0.00003 0.00000 0.00546 0.00546 0.57456 D58 1.42666 -0.00004 0.00000 0.00421 0.00421 1.43087 D59 -2.84381 -0.00004 0.00000 0.00486 0.00486 -2.83895 D60 -0.73793 -0.00001 0.00000 0.00509 0.00509 -0.73285 D61 1.01151 -0.00012 0.00000 0.00100 0.00101 1.01252 D62 3.02423 -0.00011 0.00000 0.00165 0.00166 3.02588 D63 -1.15308 -0.00009 0.00000 0.00188 0.00189 -1.15119 D64 -0.79705 0.00003 0.00000 0.00341 0.00341 -0.79364 D65 1.21567 0.00003 0.00000 0.00405 0.00405 1.21972 D66 -2.96164 0.00006 0.00000 0.00428 0.00428 -2.95736 D67 -1.78384 -0.00006 0.00000 -0.01199 -0.01199 -1.79583 D68 0.01683 -0.00002 0.00000 -0.01583 -0.01582 0.00101 D69 1.86352 -0.00022 0.00000 -0.01145 -0.01145 1.85206 D70 0.00310 0.00002 0.00000 -0.00605 -0.00606 -0.00296 D71 1.80377 0.00006 0.00000 -0.00989 -0.00989 1.79388 D72 -2.63273 -0.00014 0.00000 -0.00552 -0.00552 -2.63825 D73 -1.78696 -0.00003 0.00000 -0.01624 -0.01624 -1.80321 D74 0.01371 0.00001 0.00000 -0.02008 -0.02008 -0.00637 D75 1.86040 -0.00019 0.00000 -0.01570 -0.01571 1.84469 D76 2.64043 0.00003 0.00000 -0.00617 -0.00617 2.63426 D77 -1.84208 0.00007 0.00000 -0.01001 -0.01001 -1.85209 D78 0.00461 -0.00013 0.00000 -0.00564 -0.00564 -0.00103 D79 1.20689 -0.00006 0.00000 -0.00509 -0.00507 1.20181 D80 -1.94191 0.00004 0.00000 0.00149 0.00150 -1.94040 D81 2.32329 -0.00007 0.00000 -0.00665 -0.00665 2.31664 D82 -0.82551 0.00003 0.00000 -0.00007 -0.00008 -0.82558 D83 -0.45510 -0.00002 0.00000 -0.00605 -0.00605 -0.46115 D84 2.67930 0.00008 0.00000 0.00052 0.00052 2.67982 D85 -3.12682 -0.00002 0.00000 -0.00492 -0.00492 -3.13175 D86 0.00757 0.00008 0.00000 0.00166 0.00165 0.00922 D87 0.79890 -0.00006 0.00000 -0.00366 -0.00365 0.79525 D88 -2.34989 0.00004 0.00000 0.00292 0.00292 -2.34697 D89 -1.20694 -0.00010 0.00000 0.00263 0.00263 -1.20430 D90 1.93705 -0.00006 0.00000 0.00440 0.00440 1.94145 D91 3.12384 0.00011 0.00000 0.00610 0.00611 3.12995 D92 -0.01536 0.00014 0.00000 0.00788 0.00788 -0.00748 D93 0.45322 -0.00001 0.00000 0.00776 0.00776 0.46098 D94 -2.68598 0.00003 0.00000 0.00953 0.00953 -2.67645 D95 -0.80215 -0.00003 0.00000 0.00558 0.00555 -0.79660 D96 2.34184 0.00000 0.00000 0.00735 0.00732 2.34916 D97 0.00436 -0.00002 0.00000 -0.00748 -0.00748 -0.00311 D98 2.17078 -0.00009 0.00000 -0.00891 -0.00891 2.16187 D99 -2.08310 -0.00005 0.00000 -0.00896 -0.00896 -2.09206 D100 -2.16222 0.00007 0.00000 -0.00687 -0.00687 -2.16909 D101 0.00420 0.00000 0.00000 -0.00831 -0.00831 -0.00410 D102 2.03351 0.00004 0.00000 -0.00835 -0.00835 2.02516 D103 2.09219 0.00003 0.00000 -0.00737 -0.00736 2.08482 D104 -2.02458 -0.00004 0.00000 -0.00880 -0.00880 -2.03338 D105 0.00472 -0.00001 0.00000 -0.00885 -0.00885 -0.00412 D106 -0.01719 0.00001 0.00000 0.00328 0.00329 -0.01390 D107 3.11872 0.00009 0.00000 0.00847 0.00848 3.12720 D108 0.02007 -0.00009 0.00000 -0.00680 -0.00681 0.01326 D109 -3.11963 -0.00006 0.00000 -0.00540 -0.00542 -3.12505 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.039558 0.001800 NO RMS Displacement 0.006434 0.001200 NO Predicted change in Energy=-1.200161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155509 -0.662438 -0.745761 2 6 0 -1.200205 -1.301270 0.043177 3 6 0 -1.258559 1.409163 0.052371 4 6 0 -2.185354 0.733957 -0.741531 5 1 0 -2.757637 -1.229803 -1.469904 6 1 0 -2.811127 1.279382 -1.462441 7 6 0 0.438253 -0.610434 -1.201230 8 1 0 0.086772 -1.254965 -2.010262 9 6 0 0.409664 0.800187 -1.194367 10 1 0 0.034549 1.437857 -1.998316 11 1 0 -1.126797 2.498728 -0.049538 12 1 0 -1.019069 -2.383120 -0.064915 13 6 0 -0.831324 0.819851 1.351913 14 1 0 0.172178 1.226913 1.652913 15 1 0 -1.561704 1.169468 2.134623 16 6 0 -0.796279 -0.701807 1.346053 17 1 0 0.226369 -1.064027 1.639995 18 1 0 -1.506235 -1.091168 2.128692 19 6 0 1.587019 -1.025996 -0.351455 20 6 0 1.540125 1.253246 -0.339056 21 8 0 2.071059 -2.096915 -0.021952 22 8 0 1.981179 2.339504 0.000283 23 8 0 2.220745 0.124374 0.160268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393964 0.000000 3 C 2.394382 2.711077 0.000000 4 C 1.396720 2.393415 1.394679 0.000000 5 H 1.099475 2.172583 3.395394 2.171265 0.000000 6 H 2.171204 3.394366 2.173008 1.099451 2.509766 7 C 2.633962 2.170334 2.920524 2.983625 3.266423 8 H 2.641567 2.423854 3.627940 3.275369 2.895390 9 C 2.986742 2.922211 2.169833 2.635064 3.772079 10 H 3.282757 3.632511 2.424514 2.646309 3.897684 11 H 3.396461 3.801838 1.102224 2.171132 4.310340 12 H 2.171588 1.102222 3.801648 3.396203 2.515304 13 C 2.889789 2.519527 1.489507 2.494651 3.984271 14 H 3.839455 3.296422 2.154521 3.396222 4.936726 15 H 3.464837 3.257203 2.117812 2.975041 4.492146 16 C 2.494943 1.489966 2.518633 2.889456 3.472078 17 H 3.395062 2.154350 3.292755 3.836772 4.313149 18 H 2.977893 2.118294 3.259465 3.468496 3.812496 19 C 3.780763 2.828450 3.767014 4.180955 4.490935 20 C 4.182459 3.765775 2.830222 3.782967 5.090688 21 O 4.521670 3.367263 4.835749 5.162236 5.115150 22 O 5.165310 4.835110 3.371076 4.526374 6.112102 23 O 4.537793 3.707974 3.710510 4.538561 5.410688 6 7 8 9 10 6 H 0.000000 7 C 3.768037 0.000000 8 H 3.888553 1.092470 0.000000 9 C 3.267260 1.410927 2.234635 0.000000 10 H 2.900026 2.234685 2.693355 1.092552 0.000000 11 H 2.513975 3.666424 4.405383 2.560545 2.504378 12 H 4.310275 2.560746 2.505991 3.667476 4.409991 13 C 3.471509 3.189997 4.056104 2.832664 3.515069 14 H 4.313733 3.404816 4.425592 2.888858 3.659907 15 H 3.809463 4.277358 5.076950 3.886494 4.438609 16 C 3.984013 2.832150 3.514344 3.188106 4.056260 17 H 4.933868 2.884996 3.657912 3.397425 4.419675 18 H 4.496497 3.885939 4.437955 4.276753 5.079585 19 C 5.088491 1.488110 2.248290 2.330581 3.345577 20 C 4.494004 2.330401 3.346085 1.488207 2.248107 21 O 6.108202 2.503274 2.932516 3.539490 4.532991 22 O 5.121486 3.539264 4.533352 2.503267 2.932019 23 O 5.411744 2.360275 3.341798 2.360461 3.341284 11 12 13 14 15 11 H 0.000000 12 H 4.883061 0.000000 13 C 2.206807 3.507374 0.000000 14 H 2.490620 4.171611 1.123974 0.000000 15 H 2.593576 4.213466 1.126198 1.800470 0.000000 16 C 3.507184 2.206191 1.522072 2.179916 2.170112 17 H 4.168789 2.489546 2.179610 2.291617 2.903508 18 H 4.216161 2.591984 2.170457 2.901196 2.261324 19 C 4.458658 2.952217 3.486689 3.330896 4.573303 20 C 2.957621 4.455085 2.944653 2.416592 3.968306 21 O 5.598838 3.103651 4.338071 4.178368 5.340135 22 O 3.112451 5.595438 3.470797 2.691010 4.298420 23 O 4.109454 4.103003 3.349453 2.764093 4.392861 16 17 18 19 20 16 C 0.000000 17 H 1.124017 0.000000 18 H 1.126128 1.800411 0.000000 19 C 2.943933 2.412196 3.965300 0.000000 20 C 3.481466 3.318486 4.567972 2.279758 0.000000 21 O 3.469783 2.689202 4.293464 1.220547 3.406762 22 O 4.333007 4.165578 5.334951 3.406710 1.220507 23 O 3.345310 2.753076 4.386641 1.409547 1.409581 21 22 23 21 O 0.000000 22 O 4.437386 0.000000 23 O 2.233772 2.233784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306534 0.700912 -0.661608 2 6 0 1.370273 1.355368 0.137291 3 6 0 1.372071 -1.355704 0.132226 4 6 0 2.307238 -0.695804 -0.664722 5 1 0 2.915345 1.259398 -1.387065 6 1 0 2.916471 -1.250361 -1.392797 7 6 0 -0.290843 0.705389 -1.099063 8 1 0 0.068404 1.346695 -1.907246 9 6 0 -0.291674 -0.705537 -1.099608 10 1 0 0.064459 -1.346657 -1.909426 11 1 0 1.216879 -2.441734 0.025683 12 1 0 1.211026 2.441312 0.036005 13 6 0 0.966256 -0.764449 1.437738 14 1 0 -0.043418 -1.152077 1.743713 15 1 0 1.694584 -1.133325 2.213489 16 6 0 0.962958 0.757618 1.439899 17 1 0 -0.049840 1.139531 1.742880 18 1 0 1.686300 1.127976 2.219498 19 6 0 -1.424761 1.140340 -0.239109 20 6 0 -1.425393 -1.139418 -0.238684 21 8 0 -1.884034 2.219372 0.099261 22 8 0 -1.886674 -2.218013 0.098198 23 8 0 -2.078811 0.000759 0.271180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202372 0.8809012 0.6753781 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5647341662 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=899243. SCF Done: E(RAM1) = -0.504168383488E-01 A.U. after 13 cycles Convg = 0.4253D-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 -0.000355270 0.000408818 -0.000154732 2 6 0.000616413 -0.000095032 0.000253941 3 6 -0.000030244 -0.000058466 -0.000540836 4 6 -0.000030838 -0.000031915 0.000177959 5 1 -0.000002121 0.000012512 -0.000033367 6 1 0.000006803 -0.000002130 -0.000031060 7 6 0.000037725 0.000587787 0.000007086 8 1 0.000012573 -0.000043311 -0.000046746 9 6 -0.000115753 -0.000668437 0.000161717 10 1 -0.000070036 0.000026768 0.000045944 11 1 0.000137670 0.000025445 0.000122558 12 1 0.000028541 -0.000044050 0.000041720 13 6 -0.000125808 -0.000063660 0.000097816 14 1 0.000013199 0.000012380 -0.000013748 15 1 0.000013636 0.000013434 0.000017049 16 6 -0.000074907 -0.000102943 -0.000078018 17 1 -0.000015242 -0.000036919 0.000061684 18 1 -0.000014541 0.000025523 0.000004574 19 6 -0.000132098 0.000009989 0.000034879 20 6 0.000041946 -0.000051734 -0.000206651 21 8 0.000062128 -0.000034231 -0.000084731 22 8 0.000005192 0.000076619 0.000042100 23 8 -0.000008970 0.000033553 0.000120860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668437 RMS 0.000176468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000430805 RMS 0.000059211 Search for a saddle point. Step number 14 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04081 0.00063 0.00239 0.00521 0.00615 Eigenvalues --- 0.00680 0.00901 0.01178 0.01243 0.01363 Eigenvalues --- 0.01581 0.01695 0.02039 0.02134 0.02139 Eigenvalues --- 0.02273 0.02380 0.02498 0.02948 0.03162 Eigenvalues --- 0.03294 0.03372 0.03471 0.03879 0.04063 Eigenvalues --- 0.04770 0.05441 0.05788 0.06270 0.06643 Eigenvalues --- 0.06711 0.09178 0.09395 0.09927 0.10128 Eigenvalues --- 0.10296 0.13132 0.14163 0.15117 0.18307 Eigenvalues --- 0.23975 0.24425 0.25762 0.27255 0.27538 Eigenvalues --- 0.28986 0.30134 0.30920 0.32195 0.32284 Eigenvalues --- 0.32859 0.33019 0.35921 0.36609 0.36620 Eigenvalues --- 0.37895 0.38072 0.41152 0.43071 0.55400 Eigenvalues --- 0.63831 1.18820 1.19438 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.45064 -0.38535 -0.24217 -0.21797 -0.21389 R5 D40 A16 D8 D44 1 -0.17877 0.14550 0.13226 0.12984 0.12763 RFO step: Lambda0=3.017726600D-07 Lambda=-7.09589640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183998 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00043 0.00000 0.00182 0.00182 2.63603 R2 2.63942 -0.00020 0.00000 -0.00007 -0.00007 2.63935 R3 2.07771 0.00002 0.00000 -0.00004 -0.00004 2.07767 R4 4.10134 -0.00004 0.00000 0.00052 0.00052 4.10186 R5 4.58042 0.00003 0.00000 0.00169 0.00169 4.58211 R6 2.08290 0.00004 0.00000 0.00010 0.00010 2.08299 R7 2.81563 -0.00009 0.00000 -0.00074 -0.00074 2.81489 R8 2.63556 -0.00013 0.00000 -0.00084 -0.00084 2.63472 R9 5.51899 -0.00011 0.00000 0.00143 0.00142 5.52041 R10 4.10039 -0.00005 0.00000 0.00088 0.00089 4.10128 R11 2.08290 -0.00003 0.00000 -0.00018 -0.00018 2.08272 R12 2.81476 0.00010 0.00000 0.00098 0.00098 2.81574 R13 2.07766 0.00002 0.00000 0.00005 0.00005 2.07771 R14 2.06447 0.00003 0.00000 0.00041 0.00041 2.06488 R15 2.66627 -0.00040 0.00000 -0.00309 -0.00309 2.66318 R16 4.83911 0.00000 0.00000 0.00050 0.00050 4.83960 R17 2.81212 -0.00004 0.00000 0.00024 0.00024 2.81236 R18 2.06462 0.00001 0.00000 0.00019 0.00019 2.06481 R19 4.83873 0.00003 0.00000 -0.00044 -0.00044 4.83829 R20 2.81230 -0.00001 0.00000 0.00011 0.00011 2.81241 R21 2.12400 0.00001 0.00000 -0.00001 -0.00001 2.12400 R22 2.12820 0.00001 0.00000 -0.00001 -0.00001 2.12820 R23 2.87630 0.00003 0.00000 -0.00008 -0.00008 2.87622 R24 2.12408 0.00001 0.00000 0.00002 0.00002 2.12410 R25 2.12807 0.00000 0.00000 0.00008 0.00008 2.12815 R26 2.30650 0.00003 0.00000 -0.00004 -0.00004 2.30646 R27 2.66366 0.00001 0.00000 0.00026 0.00026 2.66392 R28 2.30642 0.00008 0.00000 0.00004 0.00004 2.30647 R29 2.66372 -0.00003 0.00000 0.00012 0.00012 2.66384 A1 2.06134 -0.00002 0.00000 0.00018 0.00018 2.06152 A2 2.10782 0.00003 0.00000 -0.00027 -0.00027 2.10756 A3 2.10158 -0.00001 0.00000 -0.00010 -0.00010 2.10147 A4 1.61780 -0.00003 0.00000 -0.00012 -0.00012 1.61767 A5 1.44612 -0.00001 0.00000 -0.00038 -0.00038 1.44574 A6 2.10242 0.00003 0.00000 -0.00005 -0.00005 2.10237 A7 2.09013 -0.00004 0.00000 -0.00054 -0.00054 2.08959 A8 1.74025 0.00006 0.00000 0.00130 0.00130 1.74156 A9 1.41862 0.00000 0.00000 0.00027 0.00027 1.41889 A10 2.20083 0.00007 0.00000 0.00131 0.00131 2.20214 A11 2.02206 -0.00001 0.00000 0.00013 0.00013 2.02219 A12 1.37654 0.00007 0.00000 0.00009 0.00009 1.37662 A13 1.61877 0.00001 0.00000 0.00027 0.00027 1.61904 A14 2.10062 0.00001 0.00000 0.00241 0.00241 2.10303 A15 2.08944 0.00002 0.00000 -0.00059 -0.00059 2.08885 A16 2.18271 -0.00003 0.00000 -0.00164 -0.00164 2.18108 A17 1.50500 0.00000 0.00000 0.00083 0.00083 1.50583 A18 1.74136 -0.00003 0.00000 -0.00008 -0.00008 1.74128 A19 2.02359 -0.00003 0.00000 -0.00160 -0.00160 2.02199 A20 2.06184 0.00002 0.00000 -0.00031 -0.00031 2.06152 A21 2.10151 -0.00003 0.00000 -0.00010 -0.00010 2.10141 A22 2.10750 0.00000 0.00000 0.00032 0.00032 2.10782 A23 1.08760 0.00001 0.00000 -0.00028 -0.00028 1.08733 A24 1.87565 -0.00002 0.00000 -0.00079 -0.00079 1.87486 A25 1.73805 -0.00004 0.00000 -0.00037 -0.00037 1.73768 A26 2.13996 0.00000 0.00000 -0.00074 -0.00074 2.13922 A27 1.52837 0.00002 0.00000 -0.00030 -0.00030 1.52807 A28 1.97850 0.00005 0.00000 0.00140 0.00140 1.97990 A29 2.19806 -0.00001 0.00000 0.00069 0.00069 2.19875 A30 1.30478 0.00001 0.00000 0.00077 0.00077 1.30555 A31 2.10191 -0.00005 0.00000 -0.00068 -0.00068 2.10123 A32 2.31640 -0.00001 0.00000 -0.00083 -0.00083 2.31557 A33 1.86718 0.00006 0.00000 0.00022 0.00022 1.86739 A34 1.56341 -0.00005 0.00000 -0.00082 -0.00082 1.56258 A35 1.56582 -0.00008 0.00000 -0.00230 -0.00230 1.56352 A36 1.73995 0.00000 0.00000 -0.00082 -0.00082 1.73912 A37 2.19803 0.00000 0.00000 0.00091 0.00091 2.19893 A38 2.31521 0.00010 0.00000 0.00153 0.00153 2.31674 A39 1.86687 0.00002 0.00000 0.00073 0.00073 1.86761 A40 1.30343 -0.00005 0.00000 -0.00204 -0.00204 1.30140 A41 2.10137 -0.00003 0.00000 -0.00081 -0.00081 2.10057 A42 1.56770 -0.00004 0.00000 -0.00146 -0.00146 1.56624 A43 1.92457 0.00000 0.00000 -0.00048 -0.00048 1.92409 A44 1.87289 -0.00002 0.00000 -0.00010 -0.00010 1.87280 A45 1.98098 0.00001 0.00000 0.00034 0.00034 1.98132 A46 1.85508 0.00000 0.00000 0.00011 0.00011 1.85519 A47 1.92041 -0.00003 0.00000 0.00036 0.00036 1.92078 A48 1.90494 0.00004 0.00000 -0.00026 -0.00026 1.90468 A49 1.98160 -0.00005 0.00000 -0.00032 -0.00032 1.98128 A50 1.92375 0.00001 0.00000 0.00048 0.00048 1.92423 A51 1.87308 0.00004 0.00000 -0.00003 -0.00003 1.87304 A52 1.91996 0.00001 0.00000 0.00029 0.00029 1.92025 A53 1.90548 0.00001 0.00000 -0.00029 -0.00029 1.90519 A54 1.85503 -0.00002 0.00000 -0.00014 -0.00014 1.85488 A55 2.35368 -0.00003 0.00000 -0.00011 -0.00010 2.35357 A56 1.90337 0.00001 0.00000 -0.00016 -0.00016 1.90321 A57 2.02614 0.00002 0.00000 0.00026 0.00026 2.02640 A58 2.35356 -0.00002 0.00000 0.00012 0.00012 2.35368 A59 1.90346 0.00003 0.00000 -0.00037 -0.00037 1.90309 A60 2.02616 0.00000 0.00000 0.00026 0.00026 2.02642 A61 1.88379 -0.00012 0.00000 -0.00047 -0.00047 1.88332 D1 -1.19607 0.00002 0.00000 0.00017 0.00017 -1.19589 D2 -1.63184 0.00001 0.00000 0.00036 0.00036 -1.63148 D3 -2.94899 0.00002 0.00000 0.00027 0.00027 -2.94872 D4 0.59794 0.00007 0.00000 0.00152 0.00152 0.59947 D5 1.77735 -0.00001 0.00000 -0.00109 -0.00109 1.77626 D6 1.34158 -0.00003 0.00000 -0.00090 -0.00090 1.34068 D7 0.02443 -0.00001 0.00000 -0.00099 -0.00099 0.02344 D8 -2.71182 0.00004 0.00000 0.00026 0.00026 -2.71156 D9 -0.00083 0.00000 0.00000 -0.00092 -0.00091 -0.00175 D10 2.97384 -0.00004 0.00000 -0.00146 -0.00146 2.97238 D11 -2.97488 0.00003 0.00000 0.00036 0.00036 -2.97452 D12 -0.00020 -0.00001 0.00000 -0.00018 -0.00018 -0.00038 D13 1.03666 -0.00008 0.00000 -0.00044 -0.00044 1.03623 D14 1.03869 -0.00005 0.00000 0.00149 0.00149 1.04019 D15 2.98165 -0.00001 0.00000 0.00134 0.00134 2.98299 D16 -1.07179 -0.00004 0.00000 -0.00006 -0.00006 -1.07185 D17 -1.06976 -0.00001 0.00000 0.00187 0.00187 -1.06789 D18 0.87320 0.00003 0.00000 0.00172 0.00171 0.87492 D19 -0.57029 -0.00003 0.00000 0.00014 0.00014 -0.57015 D20 -2.73322 -0.00002 0.00000 -0.00038 -0.00038 -2.73360 D21 1.53700 -0.00002 0.00000 -0.00044 -0.00044 1.53655 D22 1.15382 -0.00004 0.00000 0.00064 0.00064 1.15446 D23 -1.00910 -0.00003 0.00000 0.00012 0.00012 -1.00898 D24 -3.02208 -0.00003 0.00000 0.00006 0.00006 -3.02202 D25 1.24243 -0.00003 0.00000 0.00011 0.00011 1.24254 D26 -0.92049 -0.00002 0.00000 -0.00042 -0.00042 -0.92091 D27 -2.93346 -0.00002 0.00000 -0.00048 -0.00048 -2.93394 D28 2.95863 0.00001 0.00000 0.00137 0.00137 2.96000 D29 0.79570 0.00001 0.00000 0.00084 0.00084 0.79655 D30 -1.21727 0.00001 0.00000 0.00078 0.00078 -1.21648 D31 0.78177 -0.00001 0.00000 0.00055 0.00055 0.78232 D32 -2.19231 0.00003 0.00000 0.00114 0.00114 -2.19117 D33 1.19732 -0.00008 0.00000 -0.00070 -0.00070 1.19662 D34 -1.77676 -0.00004 0.00000 -0.00012 -0.00012 -1.77687 D35 2.95087 -0.00001 0.00000 -0.00092 -0.00093 2.94994 D36 -0.02321 0.00003 0.00000 -0.00034 -0.00034 -0.02355 D37 -0.59843 -0.00005 0.00000 -0.00067 -0.00067 -0.59910 D38 2.71067 -0.00001 0.00000 -0.00008 -0.00008 2.71059 D39 -1.06748 -0.00005 0.00000 -0.00084 -0.00084 -1.06833 D40 0.15233 0.00000 0.00000 0.00031 0.00031 0.15264 D41 -1.07204 -0.00003 0.00000 -0.00062 -0.00063 -1.07267 D42 -2.61645 0.00001 0.00000 0.00048 0.00048 -2.61597 D43 3.13146 -0.00010 0.00000 -0.00360 -0.00360 3.12787 D44 -1.93191 -0.00005 0.00000 -0.00244 -0.00244 -1.93435 D45 3.12691 -0.00008 0.00000 -0.00338 -0.00338 3.12353 D46 1.58250 -0.00003 0.00000 -0.00228 -0.00228 1.58023 D47 1.04930 -0.00005 0.00000 -0.00169 -0.00169 1.04760 D48 2.26911 0.00000 0.00000 -0.00054 -0.00054 2.26858 D49 1.04474 -0.00003 0.00000 -0.00147 -0.00148 1.04326 D50 -0.49967 0.00002 0.00000 -0.00037 -0.00037 -0.50004 D51 1.19754 -0.00004 0.00000 0.00201 0.00201 1.19955 D52 -2.97674 -0.00009 0.00000 0.00066 0.00066 -2.97608 D53 -2.97751 -0.00003 0.00000 0.00146 0.00145 -2.97606 D54 -0.86861 -0.00008 0.00000 0.00010 0.00011 -0.86850 D55 2.73827 0.00004 0.00000 0.00263 0.00263 2.74090 D56 -1.53155 0.00003 0.00000 0.00245 0.00245 -1.52910 D57 0.57456 0.00008 0.00000 0.00227 0.00227 0.57683 D58 1.43087 -0.00004 0.00000 0.00189 0.00189 1.43276 D59 -2.83895 -0.00005 0.00000 0.00172 0.00172 -2.83724 D60 -0.73285 0.00000 0.00000 0.00153 0.00153 -0.73131 D61 1.01252 0.00004 0.00000 0.00250 0.00250 1.01502 D62 3.02588 0.00003 0.00000 0.00233 0.00233 3.02822 D63 -1.15119 0.00008 0.00000 0.00215 0.00215 -1.14905 D64 -0.79364 0.00001 0.00000 0.00377 0.00377 -0.78987 D65 1.21972 0.00000 0.00000 0.00360 0.00360 1.22332 D66 -2.95736 0.00004 0.00000 0.00341 0.00341 -2.95394 D67 -1.79583 -0.00002 0.00000 -0.00101 -0.00101 -1.79684 D68 0.00101 -0.00001 0.00000 -0.00192 -0.00192 -0.00091 D69 1.85206 0.00002 0.00000 -0.00242 -0.00242 1.84964 D70 -0.00296 0.00000 0.00000 -0.00058 -0.00058 -0.00354 D71 1.79388 0.00002 0.00000 -0.00148 -0.00149 1.79239 D72 -2.63825 0.00004 0.00000 -0.00198 -0.00198 -2.64024 D73 -1.80321 0.00000 0.00000 -0.00183 -0.00183 -1.80504 D74 -0.00637 0.00001 0.00000 -0.00274 -0.00274 -0.00911 D75 1.84469 0.00003 0.00000 -0.00324 -0.00324 1.84145 D76 2.63426 0.00001 0.00000 -0.00036 -0.00036 2.63390 D77 -1.85209 0.00002 0.00000 -0.00127 -0.00127 -1.85336 D78 -0.00103 0.00004 0.00000 -0.00177 -0.00177 -0.00280 D79 1.20181 0.00003 0.00000 0.00669 0.00669 1.20850 D80 -1.94040 0.00001 0.00000 0.00427 0.00428 -1.93613 D81 2.31664 0.00003 0.00000 0.00621 0.00621 2.32284 D82 -0.82558 0.00001 0.00000 0.00379 0.00379 -0.82179 D83 -0.46115 0.00003 0.00000 0.00640 0.00640 -0.45475 D84 2.67982 0.00001 0.00000 0.00398 0.00398 2.68380 D85 -3.13175 0.00002 0.00000 0.00575 0.00575 -3.12600 D86 0.00922 0.00000 0.00000 0.00333 0.00333 0.01255 D87 0.79525 0.00003 0.00000 0.00693 0.00693 0.80218 D88 -2.34697 0.00001 0.00000 0.00452 0.00452 -2.34245 D89 -1.20430 0.00009 0.00000 0.00291 0.00291 -1.20139 D90 1.94145 0.00007 0.00000 0.00118 0.00118 1.94264 D91 3.12995 -0.00004 0.00000 0.00139 0.00139 3.13134 D92 -0.00748 -0.00006 0.00000 -0.00034 -0.00034 -0.00782 D93 0.46098 -0.00002 0.00000 -0.00048 -0.00048 0.46050 D94 -2.67645 -0.00004 0.00000 -0.00222 -0.00221 -2.67866 D95 -0.79660 0.00006 0.00000 0.00265 0.00265 -0.79394 D96 2.34916 0.00004 0.00000 0.00092 0.00092 2.35008 D97 -0.00311 0.00002 0.00000 -0.00150 -0.00150 -0.00461 D98 2.16187 0.00001 0.00000 -0.00087 -0.00087 2.16100 D99 -2.09206 0.00000 0.00000 -0.00105 -0.00105 -2.09310 D100 -2.16909 0.00003 0.00000 -0.00140 -0.00140 -2.17048 D101 -0.00410 0.00003 0.00000 -0.00077 -0.00077 -0.00487 D102 2.02516 0.00001 0.00000 -0.00095 -0.00095 2.02421 D103 2.08482 0.00003 0.00000 -0.00158 -0.00158 2.08324 D104 -2.03338 0.00003 0.00000 -0.00096 -0.00096 -2.03433 D105 -0.00412 0.00001 0.00000 -0.00113 -0.00113 -0.00525 D106 -0.01390 -0.00003 0.00000 -0.00353 -0.00353 -0.01743 D107 3.12720 -0.00005 0.00000 -0.00544 -0.00544 3.12176 D108 0.01326 0.00006 0.00000 0.00242 0.00242 0.01568 D109 -3.12505 0.00004 0.00000 0.00106 0.00106 -3.12399 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.015022 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-3.397435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155648 -0.662019 -0.744751 2 6 0 -1.198965 -1.300682 0.044354 3 6 0 -1.258896 1.409768 0.051204 4 6 0 -2.185570 0.734341 -0.741869 5 1 0 -2.757553 -1.230006 -1.468562 6 1 0 -2.811073 1.278965 -1.463661 7 6 0 0.438401 -0.610539 -1.202353 8 1 0 0.086115 -1.255046 -2.011343 9 6 0 0.410049 0.798445 -1.194236 10 1 0 0.034840 1.437743 -1.996983 11 1 0 -1.124471 2.498955 -0.050248 12 1 0 -1.017869 -2.382645 -0.063197 13 6 0 -0.832710 0.820894 1.351888 14 1 0 0.169732 1.229719 1.654016 15 1 0 -1.564779 1.169666 2.133389 16 6 0 -0.795762 -0.700681 1.346760 17 1 0 0.227076 -1.061802 1.641429 18 1 0 -1.505651 -1.090270 2.129405 19 6 0 1.587838 -1.027353 -0.353876 20 6 0 1.539536 1.251609 -0.337597 21 8 0 2.074702 -2.098655 -0.029901 22 8 0 1.979175 2.337847 0.003723 23 8 0 2.219597 0.122428 0.161969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394926 0.000000 3 C 2.393744 2.711122 0.000000 4 C 1.396684 2.394339 1.394235 0.000000 5 H 1.099456 2.173271 3.394712 2.171154 0.000000 6 H 2.171137 3.395230 2.172828 1.099478 2.509547 7 C 2.634604 2.170610 2.921277 2.984287 3.266302 8 H 2.642241 2.424749 3.628276 3.275634 2.895114 9 C 2.986267 2.920508 2.170302 2.635523 3.771415 10 H 3.282579 3.631571 2.422727 2.645809 3.897894 11 H 3.396678 3.801545 1.102130 2.172127 4.310885 12 H 2.172466 1.102273 3.801787 3.397017 2.515975 13 C 2.888786 2.518903 1.490028 2.494301 3.983233 14 H 3.839289 3.296555 2.154622 3.396043 4.936571 15 H 3.462352 3.255842 2.118185 2.973550 4.489453 16 C 2.495035 1.489575 2.519316 2.890195 3.472009 17 H 3.395741 2.154369 3.293264 3.837591 4.313740 18 H 2.977695 2.117963 3.260368 3.469253 3.812106 19 C 3.781525 2.828351 3.769289 4.182429 4.490659 20 C 4.181164 3.762907 2.829735 3.782515 5.089447 21 O 4.524466 3.370338 4.840299 5.165529 5.116150 22 O 5.162961 4.831265 3.368781 4.524626 6.110139 23 O 4.536547 3.704813 3.710717 4.538376 5.409227 6 7 8 9 10 6 H 0.000000 7 C 3.767969 0.000000 8 H 3.887784 1.092685 0.000000 9 C 3.267892 1.409293 2.233702 0.000000 10 H 2.899804 2.233776 2.693315 1.092651 0.000000 11 H 2.516097 3.665906 4.404990 2.560311 2.501989 12 H 4.310948 2.561008 2.507097 3.665725 4.409433 13 C 3.471464 3.192001 4.057719 2.833319 3.513983 14 H 4.313645 3.408456 4.428984 2.890724 3.659407 15 H 3.808407 4.278906 5.077744 3.887266 4.437412 16 C 3.984839 2.833595 3.515947 3.187165 4.055043 17 H 4.934686 2.887108 3.660596 3.396321 4.418453 18 H 4.497502 3.887170 4.439219 4.275949 5.078488 19 C 5.089317 1.488238 2.248158 2.329578 3.344892 20 C 4.494059 2.329785 3.346219 1.488264 2.247736 21 O 6.110220 2.503321 2.931258 3.538353 4.531729 22 O 5.120637 3.538585 4.533547 2.503402 2.931459 23 O 5.411829 2.360355 3.342524 2.360245 3.341301 11 12 13 14 15 11 H 0.000000 12 H 4.882781 0.000000 13 C 2.206127 3.507052 0.000000 14 H 2.488058 4.172336 1.123970 0.000000 15 H 2.594061 4.212245 1.126193 1.800537 0.000000 16 C 3.506758 2.205972 1.522032 2.180144 2.169877 17 H 4.167426 2.490033 2.179800 2.292273 2.903828 18 H 4.216482 2.591461 2.170238 2.900905 2.260712 19 C 4.459110 2.951444 3.490659 3.337219 4.577377 20 C 2.955566 4.452351 2.944050 2.417305 3.968534 21 O 5.601173 3.105762 4.345821 4.188385 5.348605 22 O 3.108293 5.591941 3.467765 2.688029 4.296480 23 O 4.108005 4.099668 3.349677 2.766630 4.393712 16 17 18 19 20 16 C 0.000000 17 H 1.124027 0.000000 18 H 1.126168 1.800354 0.000000 19 C 2.946257 2.415389 3.967407 0.000000 20 C 3.478810 3.315263 4.565486 2.279533 0.000000 21 O 3.476938 2.698543 4.300974 1.220527 3.406663 22 O 4.328589 4.160474 5.330528 3.406698 1.220530 23 O 3.342698 2.749789 4.383938 1.409686 1.409645 21 22 23 21 O 0.000000 22 O 4.437658 0.000000 23 O 2.234059 2.234038 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303942 0.709917 -0.659539 2 6 0 1.364410 1.358754 0.141778 3 6 0 1.377234 -1.352296 0.126907 4 6 0 2.309592 -0.686730 -0.667840 5 1 0 2.910235 1.273140 -1.383411 6 1 0 2.920141 -1.236341 -1.398601 7 6 0 -0.293942 0.707064 -1.097866 8 1 0 0.063474 1.351799 -1.904420 9 6 0 -0.290042 -0.702220 -1.101019 10 1 0 0.068008 -1.341503 -1.911576 11 1 0 1.223133 -2.438146 0.017934 12 1 0 1.201366 2.444517 0.044094 13 6 0 0.971043 -0.766516 1.435362 14 1 0 -0.036083 -1.160300 1.741859 15 1 0 1.702728 -1.134148 2.208535 16 6 0 0.960530 0.755463 1.442453 17 1 0 -0.053652 1.131899 1.747687 18 1 0 1.682890 1.126433 2.222731 19 6 0 -1.429611 1.136960 -0.237461 20 6 0 -1.420838 -1.142555 -0.239430 21 8 0 -1.895345 2.213922 0.098589 22 8 0 -1.876754 -2.223696 0.096678 23 8 0 -2.077419 -0.005775 0.274119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201485 0.8807749 0.6753634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5569327362 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=899243. SCF Done: E(RAM1) = -0.504174842034E-01 A.U. after 13 cycles Convg = 0.9578D-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 0.000439192 -0.000340333 0.000336207 2 6 -0.000443071 0.000214457 -0.000481403 3 6 0.000145495 -0.000091398 0.000275403 4 6 -0.000107338 -0.000023201 0.000026765 5 1 0.000004131 -0.000007606 -0.000001026 6 1 0.000002696 -0.000005854 -0.000021057 7 6 0.000110013 -0.000821221 -0.000123499 8 1 -0.000001867 0.000002833 0.000058547 9 6 -0.000045158 0.000912368 -0.000115131 10 1 -0.000067946 -0.000005243 0.000020340 11 1 0.000014898 0.000063334 -0.000013242 12 1 0.000011238 0.000028649 -0.000010049 13 6 -0.000127175 0.000100810 -0.000117254 14 1 0.000014479 -0.000028335 -0.000008044 15 1 0.000018368 0.000039950 -0.000006484 16 6 0.000005019 0.000027015 0.000037948 17 1 0.000004625 -0.000011102 0.000000812 18 1 -0.000007260 0.000010402 0.000010109 19 6 -0.000016930 -0.000050303 0.000126882 20 6 0.000033153 -0.000012871 0.000057446 21 8 -0.000014898 0.000022246 0.000007414 22 8 0.000021078 -0.000009921 -0.000024999 23 8 0.000007259 -0.000014677 -0.000035684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912368 RMS 0.000195997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000556961 RMS 0.000068575 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04107 -0.00605 0.00227 0.00477 0.00643 Eigenvalues --- 0.00749 0.00910 0.01182 0.01245 0.01323 Eigenvalues --- 0.01581 0.01689 0.02065 0.02119 0.02166 Eigenvalues --- 0.02281 0.02376 0.02455 0.03020 0.03155 Eigenvalues --- 0.03294 0.03369 0.03473 0.03876 0.04126 Eigenvalues --- 0.04820 0.05458 0.05803 0.06292 0.06646 Eigenvalues --- 0.06727 0.09184 0.09405 0.09925 0.10129 Eigenvalues --- 0.10325 0.13748 0.14195 0.15185 0.18537 Eigenvalues --- 0.24012 0.24441 0.25771 0.27461 0.27646 Eigenvalues --- 0.29097 0.30139 0.31344 0.32195 0.32285 Eigenvalues --- 0.32905 0.33054 0.35924 0.36620 0.36634 Eigenvalues --- 0.37913 0.38133 0.41151 0.43220 0.55503 Eigenvalues --- 0.63870 1.18820 1.19440 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.44707 -0.38869 -0.24764 -0.22019 -0.20842 R5 D40 A16 D8 D44 1 -0.18582 0.14188 0.13211 0.12901 0.12589 RFO step: Lambda0=1.964888450D-09 Lambda=-6.04702237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05980671 RMS(Int)= 0.00196309 Iteration 2 RMS(Cart)= 0.00234226 RMS(Int)= 0.00064906 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00064905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63603 -0.00053 0.00000 -0.03561 -0.03540 2.60062 R2 2.63935 0.00014 0.00000 0.00322 0.00358 2.64294 R3 2.07767 0.00000 0.00000 0.00230 0.00230 2.07997 R4 4.10186 0.00001 0.00000 -0.01194 -0.01278 4.08908 R5 4.58211 -0.00004 0.00000 0.05565 0.05632 4.63843 R6 2.08299 0.00000 0.00000 0.00270 0.00367 2.08666 R7 2.81489 0.00007 0.00000 0.00998 0.01065 2.82554 R8 2.63472 0.00009 0.00000 0.01429 0.01444 2.64917 R9 5.52041 0.00017 0.00000 0.03234 0.03063 5.55104 R10 4.10128 -0.00004 0.00000 -0.03236 -0.03267 4.06860 R11 2.08272 0.00014 0.00000 0.00581 0.00621 2.08894 R12 2.81574 -0.00018 0.00000 -0.00705 -0.00721 2.80854 R13 2.07771 0.00001 0.00000 -0.00069 -0.00069 2.07702 R14 2.06488 -0.00004 0.00000 -0.01067 -0.01036 2.05451 R15 2.66318 0.00056 0.00000 0.06708 0.06718 2.73035 R16 4.83960 -0.00004 0.00000 -0.00837 -0.00852 4.83109 R17 2.81236 0.00002 0.00000 -0.00424 -0.00417 2.80819 R18 2.06481 0.00001 0.00000 -0.00237 -0.00237 2.06244 R19 4.83829 -0.00009 0.00000 -0.08290 -0.08233 4.75596 R20 2.81241 0.00003 0.00000 -0.00091 -0.00100 2.81141 R21 2.12400 0.00000 0.00000 -0.00041 -0.00041 2.12359 R22 2.12820 0.00000 0.00000 0.00057 0.00057 2.12877 R23 2.87622 0.00002 0.00000 0.00009 0.00073 2.87696 R24 2.12410 0.00001 0.00000 0.00010 0.00010 2.12421 R25 2.12815 0.00001 0.00000 -0.00017 -0.00017 2.12798 R26 2.30646 -0.00002 0.00000 0.00010 0.00010 2.30656 R27 2.66392 0.00005 0.00000 -0.00266 -0.00258 2.66134 R28 2.30647 -0.00001 0.00000 0.00137 0.00137 2.30783 R29 2.66384 0.00007 0.00000 -0.00555 -0.00555 2.65830 A1 2.06152 0.00009 0.00000 0.00252 0.00211 2.06363 A2 2.10756 -0.00005 0.00000 0.00367 0.00384 2.11139 A3 2.10147 -0.00003 0.00000 -0.00759 -0.00742 2.09405 A4 1.61767 0.00003 0.00000 -0.00056 -0.00073 1.61695 A5 1.44574 0.00003 0.00000 -0.02423 -0.02335 1.42239 A6 2.10237 0.00002 0.00000 0.01291 0.01303 2.11540 A7 2.08959 -0.00002 0.00000 0.00421 0.00370 2.09330 A8 1.74156 0.00000 0.00000 0.01521 0.01511 1.75667 A9 1.41889 -0.00001 0.00000 0.03333 0.03361 1.45251 A10 2.20214 0.00000 0.00000 0.01162 0.01032 2.21247 A11 2.02219 -0.00001 0.00000 -0.02255 -0.02215 2.00004 A12 1.37662 -0.00007 0.00000 -0.02122 -0.02103 1.35559 A13 1.61904 0.00000 0.00000 0.01563 0.01577 1.63481 A14 2.10303 0.00005 0.00000 0.02537 0.02499 2.12802 A15 2.08885 -0.00006 0.00000 -0.02005 -0.02050 2.06835 A16 2.18108 0.00003 0.00000 -0.02341 -0.02333 2.15775 A17 1.50583 0.00003 0.00000 0.04629 0.04592 1.55175 A18 1.74128 0.00009 0.00000 0.02702 0.02608 1.76737 A19 2.02199 0.00000 0.00000 -0.00907 -0.00800 2.01398 A20 2.06152 -0.00004 0.00000 -0.00510 -0.00554 2.05598 A21 2.10141 0.00001 0.00000 -0.00012 -0.00004 2.10137 A22 2.10782 0.00003 0.00000 0.00331 0.00353 2.11135 A23 1.08733 -0.00002 0.00000 -0.00818 -0.00811 1.07922 A24 1.87486 -0.00003 0.00000 -0.02461 -0.02636 1.84850 A25 1.73768 0.00003 0.00000 -0.04312 -0.04346 1.69421 A26 2.13922 0.00001 0.00000 -0.02447 -0.02385 2.11537 A27 1.52807 -0.00001 0.00000 -0.00689 -0.00670 1.52138 A28 1.97990 -0.00005 0.00000 0.00827 0.00713 1.98703 A29 2.19875 0.00002 0.00000 0.00521 0.00504 2.20379 A30 1.30555 0.00000 0.00000 0.06223 0.06361 1.36915 A31 2.10123 0.00003 0.00000 0.01700 0.01735 2.11858 A32 2.31557 -0.00002 0.00000 -0.02393 -0.02768 2.28789 A33 1.86739 -0.00004 0.00000 -0.00984 -0.01036 1.85703 A34 1.56258 0.00002 0.00000 -0.06199 -0.06245 1.50014 A35 1.56352 0.00005 0.00000 -0.01870 -0.01772 1.54580 A36 1.73912 0.00005 0.00000 0.00789 0.00747 1.74660 A37 2.19893 0.00001 0.00000 -0.00496 -0.00474 2.19420 A38 2.31674 -0.00005 0.00000 0.01892 0.01703 2.33377 A39 1.86761 -0.00006 0.00000 -0.01468 -0.01452 1.85309 A40 1.30140 0.00001 0.00000 -0.03890 -0.03845 1.26295 A41 2.10057 0.00006 0.00000 0.02401 0.02383 2.12439 A42 1.56624 0.00006 0.00000 0.02766 0.02845 1.59468 A43 1.92409 0.00000 0.00000 0.00842 0.00923 1.93333 A44 1.87280 -0.00001 0.00000 -0.00393 -0.00344 1.86936 A45 1.98132 0.00001 0.00000 -0.00714 -0.00932 1.97200 A46 1.85519 0.00000 0.00000 -0.00092 -0.00127 1.85392 A47 1.92078 0.00000 0.00000 0.00275 0.00330 1.92408 A48 1.90468 0.00000 0.00000 0.00093 0.00170 1.90638 A49 1.98128 0.00002 0.00000 0.00146 0.00027 1.98155 A50 1.92423 0.00000 0.00000 -0.00560 -0.00534 1.91889 A51 1.87304 -0.00001 0.00000 0.00111 0.00156 1.87460 A52 1.92025 0.00000 0.00000 0.00602 0.00627 1.92652 A53 1.90519 -0.00001 0.00000 -0.00641 -0.00592 1.89927 A54 1.85488 0.00000 0.00000 0.00337 0.00318 1.85807 A55 2.35357 0.00001 0.00000 -0.00543 -0.00562 2.34795 A56 1.90321 -0.00002 0.00000 0.00842 0.00776 1.91096 A57 2.02640 0.00000 0.00000 -0.00311 -0.00330 2.02310 A58 2.35368 0.00001 0.00000 -0.00698 -0.00678 2.34689 A59 1.90309 -0.00001 0.00000 0.01087 0.01027 1.91336 A60 2.02642 0.00000 0.00000 -0.00385 -0.00367 2.02275 A61 1.88332 0.00013 0.00000 0.00404 0.00353 1.88685 D1 -1.19589 -0.00004 0.00000 -0.00529 -0.00515 -1.20104 D2 -1.63148 -0.00003 0.00000 0.01303 0.01395 -1.61752 D3 -2.94872 -0.00004 0.00000 -0.00761 -0.00746 -2.95617 D4 0.59947 -0.00002 0.00000 0.01286 0.01273 0.61220 D5 1.77626 -0.00001 0.00000 -0.01536 -0.01550 1.76076 D6 1.34068 -0.00001 0.00000 0.00296 0.00361 1.34428 D7 0.02344 -0.00001 0.00000 -0.01768 -0.01781 0.00563 D8 -2.71156 0.00001 0.00000 0.00278 0.00238 -2.70918 D9 -0.00175 0.00001 0.00000 -0.02357 -0.02359 -0.02533 D10 2.97238 0.00002 0.00000 -0.03601 -0.03643 2.93596 D11 -2.97452 -0.00001 0.00000 -0.01467 -0.01447 -2.98899 D12 -0.00038 -0.00001 0.00000 -0.02711 -0.02731 -0.02769 D13 1.03623 0.00005 0.00000 0.01183 0.01210 1.04833 D14 1.04019 0.00002 0.00000 0.07841 0.07743 1.11761 D15 2.98299 -0.00002 0.00000 0.04286 0.04299 3.02598 D16 -1.07185 0.00006 0.00000 0.00524 0.00601 -1.06583 D17 -1.06789 0.00003 0.00000 0.07183 0.07133 -0.99655 D18 0.87492 -0.00001 0.00000 0.03627 0.03690 0.91182 D19 -0.57015 -0.00001 0.00000 0.05188 0.05183 -0.51832 D20 -2.73360 -0.00002 0.00000 0.04721 0.04751 -2.68609 D21 1.53655 -0.00002 0.00000 0.04550 0.04565 1.58220 D22 1.15446 0.00002 0.00000 0.06152 0.06120 1.21566 D23 -1.00898 0.00001 0.00000 0.05685 0.05687 -0.95211 D24 -3.02202 0.00001 0.00000 0.05514 0.05501 -2.96700 D25 1.24254 0.00001 0.00000 0.02924 0.02896 1.27150 D26 -0.92091 0.00000 0.00000 0.02457 0.02463 -0.89628 D27 -2.93394 0.00000 0.00000 0.02287 0.02278 -2.91116 D28 2.96000 -0.00001 0.00000 0.06375 0.06324 3.02323 D29 0.79655 -0.00001 0.00000 0.05908 0.05891 0.85546 D30 -1.21648 -0.00001 0.00000 0.05738 0.05706 -1.15943 D31 0.78232 -0.00001 0.00000 0.01711 0.01693 0.79925 D32 -2.19117 -0.00001 0.00000 0.02994 0.03021 -2.16096 D33 1.19662 0.00008 0.00000 0.00602 0.00447 1.20109 D34 -1.77687 0.00007 0.00000 0.01886 0.01775 -1.75912 D35 2.94994 0.00000 0.00000 -0.01848 -0.01924 2.93071 D36 -0.02355 -0.00001 0.00000 -0.00565 -0.00595 -0.02950 D37 -0.59910 -0.00002 0.00000 -0.03116 -0.03107 -0.63017 D38 2.71059 -0.00002 0.00000 -0.01833 -0.01778 2.69281 D39 -1.06833 0.00007 0.00000 -0.01252 -0.01284 -1.08117 D40 0.15264 0.00002 0.00000 0.05457 0.05421 0.20686 D41 -1.07267 0.00004 0.00000 -0.02318 -0.02370 -1.09637 D42 -2.61597 0.00001 0.00000 0.04792 0.04812 -2.56785 D43 3.12787 0.00005 0.00000 -0.02509 -0.02572 3.10214 D44 -1.93435 0.00000 0.00000 0.04201 0.04133 -1.89302 D45 3.12353 0.00002 0.00000 -0.03575 -0.03658 3.08694 D46 1.58023 -0.00001 0.00000 0.03535 0.03523 1.61546 D47 1.04760 0.00001 0.00000 -0.04166 -0.04268 1.00493 D48 2.26858 -0.00004 0.00000 0.02544 0.02438 2.29295 D49 1.04326 -0.00002 0.00000 -0.05232 -0.05354 0.98973 D50 -0.50004 -0.00004 0.00000 0.01878 0.01828 -0.48176 D51 1.19955 0.00005 0.00000 0.06670 0.06701 1.26656 D52 -2.97608 0.00013 0.00000 0.08828 0.08850 -2.88758 D53 -2.97606 0.00000 0.00000 0.05397 0.05430 -2.92176 D54 -0.86850 0.00008 0.00000 0.07555 0.07579 -0.79271 D55 2.74090 -0.00002 0.00000 0.09772 0.09685 2.83775 D56 -1.52910 -0.00003 0.00000 0.09882 0.09821 -1.43088 D57 0.57683 -0.00003 0.00000 0.09286 0.09229 0.66912 D58 1.43276 0.00003 0.00000 0.09003 0.09038 1.52314 D59 -2.83724 0.00003 0.00000 0.09113 0.09175 -2.74549 D60 -0.73131 0.00003 0.00000 0.08517 0.08583 -0.64549 D61 1.01502 -0.00006 0.00000 0.06823 0.06852 1.08354 D62 3.02822 -0.00007 0.00000 0.06934 0.06988 3.09810 D63 -1.14905 -0.00006 0.00000 0.06337 0.06396 -1.08509 D64 -0.78987 -0.00002 0.00000 0.09360 0.09356 -0.69632 D65 1.22332 -0.00003 0.00000 0.09470 0.09492 1.31824 D66 -2.95394 -0.00003 0.00000 0.08874 0.08900 -2.86494 D67 -1.79684 0.00005 0.00000 -0.06196 -0.06192 -1.85876 D68 -0.00091 0.00003 0.00000 -0.11411 -0.11505 -0.11596 D69 1.84964 0.00002 0.00000 -0.07751 -0.07780 1.77184 D70 -0.00354 0.00002 0.00000 -0.02844 -0.02847 -0.03201 D71 1.79239 0.00000 0.00000 -0.08059 -0.08161 1.71079 D72 -2.64024 -0.00001 0.00000 -0.04398 -0.04436 -2.68460 D73 -1.80504 0.00003 0.00000 -0.11490 -0.11315 -1.91819 D74 -0.00911 0.00001 0.00000 -0.16706 -0.16628 -0.17539 D75 1.84145 0.00000 0.00000 -0.13045 -0.12904 1.71241 D76 2.63390 0.00005 0.00000 0.00071 0.00064 2.63454 D77 -1.85336 0.00003 0.00000 -0.05145 -0.05249 -1.90585 D78 -0.00280 0.00002 0.00000 -0.01484 -0.01524 -0.01804 D79 1.20850 0.00001 0.00000 0.14879 0.14928 1.35779 D80 -1.93613 0.00000 0.00000 0.09583 0.09644 -1.83969 D81 2.32284 0.00000 0.00000 0.12240 0.12188 2.44473 D82 -0.82179 -0.00001 0.00000 0.06944 0.06904 -0.75275 D83 -0.45475 0.00000 0.00000 0.12567 0.12552 -0.32923 D84 2.68380 -0.00001 0.00000 0.07271 0.07268 2.75648 D85 -3.12600 -0.00002 0.00000 0.10196 0.10185 -3.02415 D86 0.01255 -0.00004 0.00000 0.04901 0.04901 0.06156 D87 0.80218 0.00001 0.00000 0.15709 0.15729 0.95947 D88 -2.34245 -0.00001 0.00000 0.10413 0.10444 -2.23801 D89 -1.20139 -0.00009 0.00000 0.00703 0.00644 -1.19495 D90 1.94264 -0.00010 0.00000 -0.01732 -0.01794 1.92470 D91 3.13134 0.00002 0.00000 0.00045 0.00121 3.13255 D92 -0.00782 0.00001 0.00000 -0.02391 -0.02318 -0.03099 D93 0.46050 0.00001 0.00000 -0.00489 -0.00462 0.45588 D94 -2.67866 -0.00001 0.00000 -0.02924 -0.02900 -2.70766 D95 -0.79394 -0.00003 0.00000 0.02848 0.02759 -0.76635 D96 2.35008 -0.00005 0.00000 0.00412 0.00321 2.35329 D97 -0.00461 -0.00001 0.00000 -0.10202 -0.10174 -0.10635 D98 2.16100 0.00000 0.00000 -0.10367 -0.10372 2.05727 D99 -2.09310 -0.00001 0.00000 -0.09989 -0.09977 -2.19287 D100 -2.17048 -0.00001 0.00000 -0.10997 -0.10955 -2.28004 D101 -0.00487 0.00000 0.00000 -0.11162 -0.11153 -0.11641 D102 2.02421 -0.00001 0.00000 -0.10784 -0.10758 1.91663 D103 2.08324 -0.00001 0.00000 -0.11096 -0.11089 1.97235 D104 -2.03433 0.00000 0.00000 -0.11261 -0.11287 -2.14720 D105 -0.00525 -0.00001 0.00000 -0.10883 -0.10891 -0.11416 D106 -0.01743 0.00004 0.00000 -0.06402 -0.06405 -0.08148 D107 3.12176 0.00003 0.00000 -0.10584 -0.10593 3.01583 D108 0.01568 -0.00003 0.00000 0.05470 0.05423 0.06991 D109 -3.12399 -0.00004 0.00000 0.03548 0.03490 -3.08909 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.301594 0.001800 NO RMS Displacement 0.059809 0.001200 NO Predicted change in Energy=-1.756145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139800 -0.683096 -0.713499 2 6 0 -1.170199 -1.280938 0.058745 3 6 0 -1.259378 1.421193 0.026011 4 6 0 -2.186842 0.714165 -0.751926 5 1 0 -2.749670 -1.273427 -1.414249 6 1 0 -2.810397 1.229417 -1.496065 7 6 0 0.421093 -0.621822 -1.251060 8 1 0 0.045747 -1.226734 -2.072769 9 6 0 0.419056 0.821349 -1.181675 10 1 0 0.063621 1.496269 -1.962249 11 1 0 -1.101341 2.508319 -0.096993 12 1 0 -0.974498 -2.365664 -0.007261 13 6 0 -0.876331 0.867373 1.350922 14 1 0 0.075672 1.337364 1.719197 15 1 0 -1.679313 1.169360 2.080999 16 6 0 -0.747474 -0.649578 1.346511 17 1 0 0.305738 -0.953733 1.595094 18 1 0 -1.401944 -1.072119 2.159643 19 6 0 1.554734 -1.080852 -0.407002 20 6 0 1.538293 1.194252 -0.275254 21 8 0 2.076822 -2.162485 -0.189498 22 8 0 1.995339 2.252011 0.129363 23 8 0 2.159185 0.030060 0.212578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376191 0.000000 3 C 2.397926 2.703801 0.000000 4 C 1.398581 2.381425 1.401878 0.000000 5 H 1.100675 2.159745 3.399456 2.169325 0.000000 6 H 2.172514 3.377805 2.181548 1.099113 2.504917 7 C 2.617422 2.163847 2.937484 2.972427 3.241136 8 H 2.630546 2.454550 3.622120 3.239779 2.872313 9 C 3.005043 2.912728 2.153012 2.643270 3.805654 10 H 3.341268 3.649604 2.389381 2.672293 3.985741 11 H 3.412273 3.793081 1.105418 2.196870 4.330561 12 H 2.165118 1.104213 3.797703 3.392588 2.514724 13 C 2.874394 2.524147 1.486214 2.482515 3.967190 14 H 3.861163 3.341377 2.157839 3.407902 4.961580 15 H 3.384207 3.217556 2.112520 2.913803 4.396548 16 C 2.486631 1.495210 2.508756 2.887042 3.466954 17 H 3.373944 2.155417 3.248367 3.808326 4.300450 18 H 2.991774 2.123931 3.284709 3.504869 3.824865 19 C 3.728502 2.771681 3.790377 4.164187 4.424876 20 C 4.152693 3.684298 2.822982 3.786070 5.076749 21 O 4.499229 3.373706 4.900962 5.173999 5.058207 22 O 5.140491 4.744191 3.360674 4.542277 6.109547 23 O 4.455051 3.581505 3.695488 4.504022 5.333151 6 7 8 9 10 6 H 0.000000 7 C 3.732244 0.000000 8 H 3.810882 1.087202 0.000000 9 C 3.270279 1.444840 2.264521 0.000000 10 H 2.923785 2.262717 2.725304 1.091397 0.000000 11 H 2.552228 3.667079 4.378370 2.516745 2.420859 12 H 4.302519 2.556500 2.569900 3.671279 4.451314 13 C 3.460784 3.266699 4.117909 2.845029 3.500874 14 H 4.321917 3.574935 4.577609 2.966352 3.684894 15 H 3.752112 4.326969 5.096164 3.894779 4.415036 16 C 3.983279 2.848455 3.557216 3.148991 4.026217 17 H 4.902215 2.867763 3.687187 3.297606 4.326179 18 H 4.543678 3.893473 4.475827 4.250373 5.072918 19 C 5.057447 1.486030 2.252356 2.346967 3.359132 20 C 4.516937 2.344879 3.364510 1.487732 2.260934 21 O 6.090733 2.498398 2.923629 3.554697 4.536751 22 O 5.175212 3.555663 4.555433 2.500057 2.945764 23 O 5.390238 2.363927 3.356928 2.366037 3.357236 11 12 13 14 15 11 H 0.000000 12 H 4.876459 0.000000 13 C 2.199953 3.508108 0.000000 14 H 2.460700 4.218522 1.123756 0.000000 15 H 2.621166 4.165812 1.126494 1.799749 0.000000 16 C 3.490163 2.197542 1.522420 2.182751 2.171712 17 H 4.102297 2.489999 2.184796 2.305961 2.946873 18 H 4.242912 2.559578 2.166086 2.860585 2.259944 19 C 4.475823 2.864882 3.577143 3.543461 4.659685 20 C 2.954017 4.365655 2.929455 2.477414 3.988175 21 O 5.650282 3.063501 4.502670 4.460567 5.510435 22 O 3.115503 5.491950 3.414076 2.655047 4.299312 23 O 4.107144 3.950669 3.348324 2.884436 4.418491 16 17 18 19 20 16 C 0.000000 17 H 1.124082 0.000000 18 H 1.126080 1.802474 0.000000 19 C 2.925913 2.363162 3.915315 0.000000 20 C 3.354782 3.103423 4.439612 2.278975 0.000000 21 O 3.553147 2.789728 4.336954 1.220579 3.400743 22 O 4.174170 3.908953 5.168502 3.404379 1.221254 23 O 3.193177 2.512859 4.205651 1.408320 1.406709 21 22 23 21 O 0.000000 22 O 4.426747 0.000000 23 O 2.230628 2.229538 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231036 0.910934 -0.564459 2 6 0 1.240582 1.391485 0.261357 3 6 0 1.464267 -1.290209 -0.001359 4 6 0 2.347414 -0.473894 -0.721736 5 1 0 2.803604 1.588519 -1.216018 6 1 0 2.988429 -0.892147 -1.510541 7 6 0 -0.328864 0.765805 -1.090531 8 1 0 0.007544 1.456259 -1.860020 9 6 0 -0.254058 -0.676105 -1.144028 10 1 0 0.126794 -1.263739 -1.981158 11 1 0 1.359495 -2.369639 -0.215374 12 1 0 0.990299 2.466607 0.288881 13 6 0 1.067346 -0.870516 1.368000 14 1 0 0.143745 -1.417546 1.700486 15 1 0 1.891690 -1.192133 2.065144 16 6 0 0.862853 0.632901 1.493234 17 1 0 -0.201689 0.861247 1.772821 18 1 0 1.503526 1.017745 2.335546 19 6 0 -1.475492 1.093843 -0.204011 20 6 0 -1.344127 -1.180494 -0.266141 21 8 0 -2.048739 2.125392 0.107610 22 8 0 -1.743696 -2.290453 0.049765 23 8 0 -2.017463 -0.094649 0.322410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196708 0.8882678 0.6809113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 471.1695473201 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=899243. SCF Done: E(RAM1) = -0.479191400595E-01 A.U. after 16 cycles Convg = 0.3159D-08 -V/T = 0.9990 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 -0.016502738 0.014493120 -0.014534994 2 6 0.019110573 -0.010698700 0.014913983 3 6 0.001148142 -0.000193830 -0.005759502 4 6 0.002613145 0.000604158 0.000325718 5 1 -0.000307988 0.000133555 0.000000594 6 1 -0.000248622 0.000218555 0.000731072 7 6 -0.001282273 0.029999064 0.010702955 8 1 -0.000120821 -0.000264166 -0.002180256 9 6 -0.002294008 -0.029327612 0.002535658 10 1 0.002318648 -0.000908485 -0.001143420 11 1 -0.003151257 -0.002034222 -0.000679588 12 1 -0.000354646 0.000287133 -0.001068925 13 6 0.001287476 -0.002163564 0.002417960 14 1 0.000461169 -0.000421619 -0.000864479 15 1 0.000110388 -0.000107291 0.000340380 16 6 -0.000998217 -0.000767804 -0.000374027 17 1 -0.000574997 0.000526344 0.000964776 18 1 0.000300397 -0.000347037 -0.000256045 19 6 0.001393370 0.000475629 -0.006545910 20 6 -0.004020354 0.001749862 -0.000435255 21 8 -0.001217157 -0.001509895 0.002363642 22 8 0.000345496 0.000332235 -0.000356895 23 8 0.001984273 -0.000075431 -0.001097443 ------------------------------------------------------------------- Cartesian Forces: Max 0.029999064 RMS 0.007071889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021078588 RMS 0.002477979 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04123 -0.00172 0.00256 0.00561 0.00645 Eigenvalues --- 0.00749 0.00910 0.01186 0.01246 0.01371 Eigenvalues --- 0.01581 0.01691 0.02070 0.02141 0.02165 Eigenvalues --- 0.02281 0.02403 0.02457 0.03038 0.03165 Eigenvalues --- 0.03306 0.03370 0.03472 0.03867 0.04137 Eigenvalues --- 0.04864 0.05461 0.05816 0.06309 0.06649 Eigenvalues --- 0.06734 0.09183 0.09413 0.09907 0.10089 Eigenvalues --- 0.10305 0.13984 0.14305 0.15247 0.18683 Eigenvalues --- 0.24059 0.24562 0.25737 0.27486 0.27746 Eigenvalues --- 0.29100 0.30129 0.31811 0.32195 0.32287 Eigenvalues --- 0.32925 0.33184 0.35914 0.36607 0.36642 Eigenvalues --- 0.37910 0.38249 0.41098 0.43422 0.55599 Eigenvalues --- 0.63891 1.18816 1.19438 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.45002 -0.38908 -0.24794 -0.21915 -0.21341 R5 D40 D44 D8 A16 1 -0.17913 0.14314 0.12918 0.12886 0.12795 RFO step: Lambda0=1.305194772D-04 Lambda=-5.48109575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.06599825 RMS(Int)= 0.00244367 Iteration 2 RMS(Cart)= 0.00262078 RMS(Int)= 0.00103024 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00103023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60062 0.02108 0.00000 0.07184 0.07268 2.67331 R2 2.64294 -0.00608 0.00000 -0.00368 -0.00283 2.64011 R3 2.07997 0.00010 0.00000 -0.00315 -0.00315 2.07682 R4 4.08908 -0.00091 0.00000 0.05658 0.05510 4.14418 R5 4.63843 0.00035 0.00000 0.05166 0.05220 4.69063 R6 2.08666 -0.00088 0.00000 -0.00644 -0.00451 2.08215 R7 2.82554 -0.00132 0.00000 -0.01487 -0.01457 2.81096 R8 2.64917 -0.00300 0.00000 -0.01511 -0.01514 2.63402 R9 5.55104 -0.00618 0.00000 -0.03128 -0.03388 5.51716 R10 4.06860 0.00065 0.00000 0.05170 0.05051 4.11911 R11 2.08894 -0.00474 0.00000 -0.00827 -0.00696 2.08198 R12 2.80854 0.00385 0.00000 0.00523 0.00615 2.81469 R13 2.07702 -0.00025 0.00000 0.00108 0.00108 2.07810 R14 2.05451 0.00170 0.00000 0.01872 0.01944 2.07396 R15 2.73035 -0.01883 0.00000 -0.12743 -0.12743 2.60292 R16 4.83109 0.00021 0.00000 0.07305 0.07228 4.90337 R17 2.80819 -0.00114 0.00000 -0.00001 0.00018 2.80836 R18 2.06244 -0.00050 0.00000 0.00627 0.00627 2.06871 R19 4.75596 0.00282 0.00000 0.03296 0.03412 4.79008 R20 2.81141 -0.00156 0.00000 0.00593 0.00555 2.81696 R21 2.12359 -0.00007 0.00000 -0.00130 -0.00130 2.12229 R22 2.12877 0.00011 0.00000 0.00050 0.00050 2.12926 R23 2.87696 -0.00038 0.00000 0.00497 0.00645 2.88341 R24 2.12421 -0.00047 0.00000 0.00128 0.00128 2.12548 R25 2.12798 -0.00023 0.00000 -0.00123 -0.00123 2.12675 R26 2.30656 0.00124 0.00000 -0.00055 -0.00055 2.30601 R27 2.66134 -0.00151 0.00000 0.01006 0.01047 2.67180 R28 2.30783 0.00030 0.00000 -0.00135 -0.00135 2.30648 R29 2.65830 -0.00126 0.00000 0.01240 0.01244 2.67074 A1 2.06363 -0.00344 0.00000 -0.00954 -0.00920 2.05443 A2 2.11139 0.00201 0.00000 -0.00650 -0.00664 2.10475 A3 2.09405 0.00131 0.00000 0.01439 0.01411 2.10816 A4 1.61695 -0.00122 0.00000 -0.04001 -0.03972 1.57723 A5 1.42239 -0.00086 0.00000 -0.07019 -0.06955 1.35284 A6 2.11540 -0.00032 0.00000 -0.01829 -0.01803 2.09737 A7 2.09330 -0.00012 0.00000 0.00345 0.00261 2.09591 A8 1.75667 0.00001 0.00000 0.00115 0.00032 1.75698 A9 1.45251 0.00007 0.00000 0.03627 0.03632 1.48883 A10 2.21247 0.00035 0.00000 0.00518 0.00225 2.21472 A11 2.00004 0.00059 0.00000 0.02476 0.02507 2.02510 A12 1.35559 0.00294 0.00000 -0.01034 -0.01032 1.34527 A13 1.63481 -0.00011 0.00000 0.00838 0.00636 1.64117 A14 2.12802 -0.00284 0.00000 -0.04748 -0.04867 2.07935 A15 2.06835 0.00221 0.00000 -0.00254 -0.00295 2.06540 A16 2.15775 -0.00100 0.00000 -0.03149 -0.03430 2.12344 A17 1.55175 -0.00089 0.00000 0.03726 0.03642 1.58817 A18 1.76737 -0.00245 0.00000 -0.00601 -0.00551 1.76186 A19 2.01398 0.00050 0.00000 0.04973 0.05161 2.06560 A20 2.05598 0.00182 0.00000 0.00439 0.00391 2.05989 A21 2.10137 -0.00068 0.00000 -0.00225 -0.00208 2.09930 A22 2.11135 -0.00119 0.00000 -0.00131 -0.00110 2.11025 A23 1.07922 0.00082 0.00000 0.00437 0.00508 1.08430 A24 1.84850 0.00092 0.00000 0.01271 0.00965 1.85815 A25 1.69421 -0.00076 0.00000 -0.02446 -0.02287 1.67134 A26 2.11537 -0.00048 0.00000 -0.07131 -0.07155 2.04382 A27 1.52138 0.00058 0.00000 -0.00487 -0.00362 1.51775 A28 1.98703 0.00227 0.00000 0.08763 0.08792 2.07495 A29 2.20379 -0.00082 0.00000 0.00079 0.00194 2.20573 A30 1.36915 -0.00020 0.00000 0.02288 0.02339 1.39254 A31 2.11858 -0.00186 0.00000 -0.02538 -0.02554 2.09304 A32 2.28789 0.00076 0.00000 -0.00034 -0.00381 2.28408 A33 1.85703 0.00238 0.00000 0.03031 0.02935 1.88638 A34 1.50014 -0.00077 0.00000 -0.05276 -0.05030 1.44983 A35 1.54580 -0.00121 0.00000 -0.00725 -0.00723 1.53857 A36 1.74660 -0.00131 0.00000 0.01527 0.01570 1.76229 A37 2.19420 -0.00032 0.00000 0.01606 0.01658 2.21077 A38 2.33377 0.00202 0.00000 -0.00093 -0.00662 2.32715 A39 1.85309 0.00163 0.00000 0.01715 0.01682 1.86991 A40 1.26295 -0.00019 0.00000 -0.05385 -0.05139 1.21155 A41 2.12439 -0.00192 0.00000 -0.04248 -0.04248 2.08191 A42 1.59468 -0.00165 0.00000 0.05616 0.05747 1.65215 A43 1.93333 0.00020 0.00000 0.00287 0.00332 1.93665 A44 1.86936 -0.00049 0.00000 -0.00635 -0.00630 1.86306 A45 1.97200 0.00055 0.00000 -0.00073 -0.00159 1.97042 A46 1.85392 0.00030 0.00000 0.00862 0.00849 1.86241 A47 1.92408 -0.00096 0.00000 -0.00437 -0.00454 1.91953 A48 1.90638 0.00041 0.00000 0.00052 0.00122 1.90761 A49 1.98155 -0.00128 0.00000 0.00022 -0.00087 1.98068 A50 1.91889 0.00056 0.00000 0.00615 0.00626 1.92514 A51 1.87460 0.00067 0.00000 0.00982 0.01016 1.88475 A52 1.92652 -0.00015 0.00000 -0.01841 -0.01845 1.90807 A53 1.89927 0.00075 0.00000 0.01486 0.01551 1.91478 A54 1.85807 -0.00048 0.00000 -0.01253 -0.01265 1.84542 A55 2.34795 0.00015 0.00000 0.01439 0.01431 2.36226 A56 1.91096 -0.00024 0.00000 -0.02226 -0.02240 1.88856 A57 2.02310 0.00012 0.00000 0.00891 0.00890 2.03201 A58 2.34689 -0.00032 0.00000 0.01112 0.01124 2.35814 A59 1.91336 0.00035 0.00000 -0.01558 -0.01681 1.89655 A60 2.02275 -0.00001 0.00000 0.00530 0.00544 2.02819 A61 1.88685 -0.00417 0.00000 -0.00891 -0.00907 1.87778 D1 -1.20104 0.00122 0.00000 0.00965 0.01021 -1.19083 D2 -1.61752 0.00063 0.00000 0.02345 0.02455 -1.59298 D3 -2.95617 0.00102 0.00000 0.02044 0.02012 -2.93606 D4 0.61220 0.00048 0.00000 -0.01253 -0.01281 0.59939 D5 1.76076 0.00063 0.00000 0.00071 0.00116 1.76192 D6 1.34428 0.00003 0.00000 0.01451 0.01549 1.35978 D7 0.00563 0.00043 0.00000 0.01150 0.01106 0.01669 D8 -2.70918 -0.00012 0.00000 -0.02147 -0.02186 -2.73104 D9 -0.02533 0.00014 0.00000 -0.01827 -0.01799 -0.04333 D10 2.93596 -0.00028 0.00000 -0.01330 -0.01350 2.92246 D11 -2.98899 0.00064 0.00000 -0.00723 -0.00671 -2.99569 D12 -0.02769 0.00022 0.00000 -0.00226 -0.00221 -0.02991 D13 1.04833 -0.00196 0.00000 0.00117 0.00090 1.04923 D14 1.11761 -0.00155 0.00000 0.08668 0.08746 1.20507 D15 3.02598 0.00095 0.00000 0.11345 0.11291 3.13889 D16 -1.06583 -0.00154 0.00000 0.00733 0.00752 -1.05832 D17 -0.99655 -0.00112 0.00000 0.09284 0.09408 -0.90248 D18 0.91182 0.00137 0.00000 0.11961 0.11952 1.03134 D19 -0.51832 0.00022 0.00000 0.06948 0.06917 -0.44915 D20 -2.68609 0.00092 0.00000 0.08878 0.08922 -2.59687 D21 1.58220 0.00083 0.00000 0.09500 0.09530 1.67751 D22 1.21566 -0.00126 0.00000 0.02362 0.02295 1.23861 D23 -0.95211 -0.00056 0.00000 0.04291 0.04300 -0.90911 D24 -2.96700 -0.00064 0.00000 0.04914 0.04908 -2.91792 D25 1.27150 -0.00089 0.00000 -0.02596 -0.02712 1.24438 D26 -0.89628 -0.00018 0.00000 -0.00667 -0.00707 -0.90335 D27 -2.91116 -0.00027 0.00000 -0.00045 -0.00099 -2.91215 D28 3.02323 -0.00009 0.00000 0.04830 0.04737 3.07061 D29 0.85546 0.00061 0.00000 0.06760 0.06742 0.92288 D30 -1.15943 0.00052 0.00000 0.07382 0.07351 -1.08592 D31 0.79925 -0.00016 0.00000 0.03459 0.03385 0.83310 D32 -2.16096 0.00020 0.00000 0.02968 0.02943 -2.13153 D33 1.20109 -0.00260 0.00000 -0.00665 -0.00718 1.19391 D34 -1.75912 -0.00223 0.00000 -0.01155 -0.01160 -1.77072 D35 2.93071 0.00003 0.00000 -0.01525 -0.01619 2.91451 D36 -0.02950 0.00039 0.00000 -0.02016 -0.02062 -0.05012 D37 -0.63017 -0.00016 0.00000 -0.00401 -0.00386 -0.63403 D38 2.69281 0.00020 0.00000 -0.00891 -0.00828 2.68453 D39 -1.08117 -0.00235 0.00000 -0.03458 -0.03414 -1.11531 D40 0.20686 -0.00107 0.00000 0.01512 0.01475 0.22161 D41 -1.09637 -0.00131 0.00000 -0.02446 -0.02420 -1.12057 D42 -2.56785 -0.00052 0.00000 0.04384 0.04458 -2.52327 D43 3.10214 -0.00067 0.00000 0.03372 0.03327 3.13541 D44 -1.89302 0.00061 0.00000 0.08342 0.08216 -1.81086 D45 3.08694 0.00037 0.00000 0.04384 0.04321 3.13015 D46 1.61546 0.00117 0.00000 0.11215 0.11199 1.72745 D47 1.00493 -0.00026 0.00000 -0.04547 -0.04524 0.95969 D48 2.29295 0.00102 0.00000 0.00423 0.00365 2.29660 D49 0.98973 0.00077 0.00000 -0.03535 -0.03530 0.95443 D50 -0.48176 0.00157 0.00000 0.03296 0.03348 -0.44828 D51 1.26656 -0.00265 0.00000 0.09486 0.09558 1.36214 D52 -2.88758 -0.00494 0.00000 0.05141 0.05202 -2.83556 D53 -2.92176 -0.00085 0.00000 0.09332 0.09316 -2.82860 D54 -0.79271 -0.00315 0.00000 0.04987 0.04960 -0.74311 D55 2.83775 0.00072 0.00000 0.06087 0.06018 2.89792 D56 -1.43088 0.00090 0.00000 0.06902 0.06843 -1.36245 D57 0.66912 0.00142 0.00000 0.06497 0.06479 0.73391 D58 1.52314 -0.00179 0.00000 0.05124 0.05123 1.57437 D59 -2.74549 -0.00161 0.00000 0.05939 0.05948 -2.68601 D60 -0.64549 -0.00109 0.00000 0.05534 0.05584 -0.58964 D61 1.08354 0.00163 0.00000 0.05532 0.05681 1.14035 D62 3.09810 0.00181 0.00000 0.06347 0.06507 -3.12002 D63 -1.08509 0.00233 0.00000 0.05941 0.06143 -1.02366 D64 -0.69632 -0.00029 0.00000 0.04930 0.04894 -0.64738 D65 1.31824 -0.00011 0.00000 0.05745 0.05719 1.37543 D66 -2.86494 0.00041 0.00000 0.05340 0.05355 -2.81139 D67 -1.85876 -0.00163 0.00000 -0.11106 -0.11058 -1.96935 D68 -0.11596 -0.00048 0.00000 -0.18306 -0.18256 -0.29852 D69 1.77184 0.00007 0.00000 -0.07963 -0.07943 1.69240 D70 -0.03201 -0.00099 0.00000 -0.10592 -0.10622 -0.13824 D71 1.71079 0.00016 0.00000 -0.17792 -0.17820 1.53259 D72 -2.68460 0.00070 0.00000 -0.07449 -0.07507 -2.75967 D73 -1.91819 -0.00051 0.00000 -0.14526 -0.14436 -2.06255 D74 -0.17539 0.00064 0.00000 -0.21726 -0.21633 -0.39172 D75 1.71241 0.00118 0.00000 -0.11383 -0.11321 1.59920 D76 2.63454 -0.00199 0.00000 -0.09958 -0.09959 2.53495 D77 -1.90585 -0.00083 0.00000 -0.17158 -0.17156 -2.07741 D78 -0.01804 -0.00029 0.00000 -0.06815 -0.06844 -0.08649 D79 1.35779 -0.00139 0.00000 0.00616 0.00851 1.36630 D80 -1.83969 -0.00067 0.00000 0.03121 0.03366 -1.80603 D81 2.44473 -0.00103 0.00000 -0.00775 -0.00944 2.43528 D82 -0.75275 -0.00030 0.00000 0.01731 0.01570 -0.73705 D83 -0.32923 -0.00079 0.00000 0.03171 0.03102 -0.29821 D84 2.75648 -0.00007 0.00000 0.05677 0.05616 2.81264 D85 -3.02415 -0.00012 0.00000 0.01812 0.01711 -3.00704 D86 0.06156 0.00060 0.00000 0.04317 0.04225 0.10382 D87 0.95947 -0.00107 0.00000 0.03088 0.03343 0.99290 D88 -2.23801 -0.00035 0.00000 0.05593 0.05857 -2.17943 D89 -1.19495 0.00218 0.00000 0.04021 0.04028 -1.15467 D90 1.92470 0.00375 0.00000 0.09160 0.09107 2.01577 D91 3.13255 -0.00166 0.00000 0.02086 0.02163 -3.12901 D92 -0.03099 -0.00009 0.00000 0.07225 0.07242 0.04143 D93 0.45588 -0.00054 0.00000 0.03153 0.03141 0.48729 D94 -2.70766 0.00103 0.00000 0.08292 0.08220 -2.62546 D95 -0.76635 0.00037 0.00000 0.05083 0.04971 -0.71664 D96 2.35329 0.00194 0.00000 0.10222 0.10050 2.45379 D97 -0.10635 0.00088 0.00000 -0.08261 -0.08219 -0.18854 D98 2.05727 0.00056 0.00000 -0.08861 -0.08874 1.96854 D99 -2.19287 0.00034 0.00000 -0.10547 -0.10551 -2.29838 D100 -2.28004 0.00095 0.00000 -0.08247 -0.08190 -2.36194 D101 -0.11641 0.00062 0.00000 -0.08848 -0.08845 -0.20486 D102 1.91663 0.00040 0.00000 -0.10533 -0.10522 1.81141 D103 1.97235 0.00089 0.00000 -0.09071 -0.09027 1.88208 D104 -2.14720 0.00057 0.00000 -0.09671 -0.09683 -2.24403 D105 -0.11416 0.00035 0.00000 -0.11357 -0.11360 -0.22777 D106 -0.08148 -0.00034 0.00000 0.00347 0.00552 -0.07595 D107 3.01583 0.00023 0.00000 0.02376 0.02569 3.04152 D108 0.06991 0.00025 0.00000 -0.04650 -0.04618 0.02373 D109 -3.08909 0.00149 0.00000 -0.00559 -0.00608 -3.09518 Item Value Threshold Converged? Maximum Force 0.021079 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.343691 0.001800 NO RMS Displacement 0.066644 0.001200 NO Predicted change in Energy=-3.953150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140934 -0.693883 -0.699046 2 6 0 -1.140079 -1.275435 0.114177 3 6 0 -1.290524 1.428596 0.005521 4 6 0 -2.192036 0.700508 -0.769090 5 1 0 -2.732603 -1.313771 -1.387149 6 1 0 -2.806285 1.195070 -1.535520 7 6 0 0.410959 -0.573142 -1.267976 8 1 0 -0.023783 -1.143303 -2.098879 9 6 0 0.447505 0.798658 -1.149335 10 1 0 0.160536 1.528750 -1.912890 11 1 0 -1.162606 2.505267 -0.190039 12 1 0 -0.934840 -2.356187 0.051988 13 6 0 -0.936912 0.908039 1.355519 14 1 0 -0.032010 1.432876 1.764157 15 1 0 -1.796042 1.164914 2.037788 16 6 0 -0.715163 -0.601524 1.370336 17 1 0 0.368538 -0.816476 1.581215 18 1 0 -1.288904 -1.061073 2.222524 19 6 0 1.556165 -1.132863 -0.503923 20 6 0 1.551392 1.128494 -0.203429 21 8 0 2.053471 -2.239307 -0.371371 22 8 0 2.012029 2.158185 0.262686 23 8 0 2.190239 -0.071709 0.182297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414654 0.000000 3 C 2.392599 2.710392 0.000000 4 C 1.397083 2.406475 1.393865 0.000000 5 H 1.099008 2.188968 3.397013 2.175208 0.000000 6 H 2.170374 3.406044 2.174137 1.099685 2.514304 7 C 2.617331 2.193008 2.919554 2.940520 3.231829 8 H 2.577566 2.482175 3.556375 3.141544 2.805945 9 C 3.021664 2.901507 2.179738 2.668594 3.825180 10 H 3.422029 3.696492 2.407469 2.743877 4.089815 11 H 3.383899 3.792988 1.101737 2.156891 4.299187 12 H 2.186772 1.101824 3.801744 3.405598 2.527785 13 C 2.870028 2.519874 1.489469 2.476363 3.960199 14 H 3.877890 3.359346 2.162563 3.408727 4.976746 15 H 3.326310 3.175826 2.110732 2.872465 4.330268 16 C 2.514696 1.487497 2.512997 2.907506 3.490141 17 H 3.392944 2.153780 3.205565 3.792323 4.321523 18 H 3.065347 2.124436 3.333701 3.587279 3.895877 19 C 3.728179 2.769856 3.863190 4.180977 4.382505 20 C 4.147285 3.622674 2.865346 3.810040 5.071338 21 O 4.482047 3.370989 4.977737 5.179288 4.979451 22 O 5.128969 4.663431 3.391945 4.567664 6.106388 23 O 4.463511 3.541838 3.794453 4.550362 5.314156 6 7 8 9 10 6 H 0.000000 7 C 3.680872 0.000000 8 H 3.678000 1.097490 0.000000 9 C 3.300520 1.377406 2.212456 0.000000 10 H 3.009283 2.212821 2.684853 1.094716 0.000000 11 H 2.495719 3.621416 4.272312 2.534802 2.381703 12 H 4.316702 2.594751 2.631984 3.647890 4.489246 13 C 3.454714 3.300512 4.120034 2.864064 3.503166 14 H 4.317525 3.662535 4.643255 3.020033 3.683333 15 H 3.713493 4.338176 5.057746 3.914767 4.423622 16 C 4.005564 2.868737 3.578685 3.108223 4.010548 17 H 4.882607 2.859878 3.715350 3.173452 4.213327 18 H 4.638482 3.912953 4.503534 4.224115 5.090158 19 C 5.051181 1.486123 2.245046 2.318718 3.319209 20 C 4.557220 2.308552 3.351861 1.490670 2.239853 21 O 6.063615 2.505564 2.915561 3.523292 4.489737 22 O 5.232331 3.516603 4.541073 2.507958 2.925294 23 O 5.433312 2.349588 3.354694 2.359641 3.327307 11 12 13 14 15 11 H 0.000000 12 H 4.872801 0.000000 13 C 2.234015 3.514878 0.000000 14 H 2.499430 4.254836 1.123070 0.000000 15 H 2.676004 4.133186 1.126757 1.805128 0.000000 16 C 3.505300 2.205707 1.525835 2.181875 2.175798 17 H 4.063953 2.531410 2.174647 2.292050 2.969810 18 H 4.307573 2.552236 2.180137 2.830135 2.290488 19 C 4.552606 2.830311 3.719977 3.774851 4.793471 20 C 3.043266 4.288309 2.944584 2.543856 4.028610 21 O 5.734720 3.020413 4.672293 4.732298 5.675520 22 O 3.225482 5.395182 3.384288 2.637913 4.317289 23 O 4.245116 3.873233 3.480722 3.115196 4.567551 16 17 18 19 20 16 C 0.000000 17 H 1.124758 0.000000 18 H 1.125428 1.793939 0.000000 19 C 2.992340 2.420404 3.941203 0.000000 20 C 3.256835 2.892578 4.329750 2.281239 0.000000 21 O 3.658034 2.945512 4.391810 1.220288 3.409160 22 O 4.034905 3.645298 5.010065 3.409765 1.220538 23 O 3.183316 2.414590 4.152807 1.413858 1.413293 21 22 23 21 O 0.000000 22 O 4.443161 0.000000 23 O 2.241368 2.238448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155598 1.099481 -0.496568 2 6 0 1.117473 1.415314 0.411060 3 6 0 1.588765 -1.196978 -0.136697 4 6 0 2.371927 -0.248639 -0.792571 5 1 0 2.646987 1.889704 -1.081293 6 1 0 3.017408 -0.534574 -1.635722 7 6 0 -0.379478 0.756460 -1.049875 8 1 0 -0.042200 1.501384 -1.781870 9 6 0 -0.247046 -0.610521 -1.155089 10 1 0 0.102114 -1.168072 -2.030090 11 1 0 1.585381 -2.236022 -0.503031 12 1 0 0.781878 2.458324 0.527351 13 6 0 1.216685 -0.946574 1.283645 14 1 0 0.394475 -1.637806 1.611450 15 1 0 2.121011 -1.200879 1.905823 16 6 0 0.815478 0.502057 1.545700 17 1 0 -0.279227 0.544834 1.800400 18 1 0 1.355638 0.886952 2.454914 19 6 0 -1.559718 1.040912 -0.192740 20 6 0 -1.273677 -1.221221 -0.263365 21 8 0 -2.182235 2.041843 0.123031 22 8 0 -1.592553 -2.361122 0.034391 23 8 0 -2.040150 -0.186420 0.318960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213695 0.8789838 0.6767155 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5888134433 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=899243. SCF Done: E(RAM1) = -0.469811839881E-01 A.U. after 16 cycles Convg = 0.3031D-08 -V/T = 0.9990 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 0.017563532 -0.011006699 0.013835470 2 6 -0.021674646 0.008026888 -0.012486112 3 6 -0.006164860 0.000537447 -0.000796140 4 6 0.001797430 0.000172141 -0.000411397 5 1 0.000471425 0.000049049 0.000605883 6 1 -0.000035656 -0.000095496 0.000192561 7 6 -0.001247765 -0.033633203 -0.009598281 8 1 0.000592988 0.000807743 0.002246773 9 6 0.002416945 0.031036382 0.000877761 10 1 -0.002099027 0.000000604 0.001031483 11 1 0.000732214 0.000399209 0.003874493 12 1 0.000292151 0.000627586 -0.000823503 13 6 0.001159058 -0.001042347 -0.001190359 14 1 0.000251478 -0.000135314 -0.001071033 15 1 0.000703092 -0.000196852 0.000382708 16 6 0.000982752 0.002646229 -0.000535371 17 1 0.000038145 -0.000745542 0.000020370 18 1 -0.001189500 0.000923262 -0.000528492 19 6 0.002825046 0.001477560 0.004086489 20 6 0.004530068 -0.000147021 0.000933469 21 8 -0.001467350 0.001402475 0.000959715 22 8 -0.000901220 -0.001473205 0.000183368 23 8 0.000423697 0.000369106 -0.001789855 ------------------------------------------------------------------- Cartesian Forces: Max 0.033633203 RMS 0.007277389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021014128 RMS 0.002530092 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04177 -0.00533 0.00255 0.00559 0.00655 Eigenvalues --- 0.00749 0.00909 0.01183 0.01245 0.01361 Eigenvalues --- 0.01583 0.01691 0.02080 0.02140 0.02171 Eigenvalues --- 0.02288 0.02398 0.02452 0.03064 0.03210 Eigenvalues --- 0.03329 0.03369 0.03479 0.03856 0.04154 Eigenvalues --- 0.04850 0.05456 0.05813 0.06298 0.06648 Eigenvalues --- 0.06734 0.09171 0.09390 0.09900 0.10082 Eigenvalues --- 0.10296 0.14012 0.14625 0.15437 0.19015 Eigenvalues --- 0.24021 0.24553 0.25620 0.27504 0.27771 Eigenvalues --- 0.29158 0.30118 0.32159 0.32195 0.32304 Eigenvalues --- 0.32911 0.33729 0.35887 0.36565 0.36600 Eigenvalues --- 0.37887 0.38425 0.41117 0.43915 0.55818 Eigenvalues --- 0.63808 1.18818 1.19437 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.44474 -0.39540 -0.25605 -0.22293 -0.20966 R5 D40 D8 D72 A16 1 -0.17800 0.13132 0.13043 0.12824 0.12735 RFO step: Lambda0=1.370047491D-04 Lambda=-6.19249732D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.05994980 RMS(Int)= 0.00253464 Iteration 2 RMS(Cart)= 0.00240500 RMS(Int)= 0.00107137 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00107136 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67331 -0.02101 0.00000 -0.05982 -0.05960 2.61371 R2 2.64011 0.00470 0.00000 0.01031 0.01119 2.65130 R3 2.07682 -0.00066 0.00000 0.00210 0.00210 2.07892 R4 4.14418 0.00112 0.00000 0.02806 0.02625 4.17043 R5 4.69063 -0.00055 0.00000 0.04625 0.04725 4.73788 R6 2.08215 0.00030 0.00000 0.00775 0.00948 2.09162 R7 2.81096 0.00041 0.00000 -0.00039 -0.00005 2.81091 R8 2.63402 -0.00123 0.00000 -0.00022 0.00042 2.63444 R9 5.51716 0.00604 0.00000 -0.00489 -0.00830 5.50885 R10 4.11911 -0.00089 0.00000 -0.09744 -0.09702 4.02208 R11 2.08198 0.00242 0.00000 0.00636 0.00688 2.08886 R12 2.81469 -0.00247 0.00000 0.00924 0.00937 2.82406 R13 2.07810 -0.00016 0.00000 -0.00100 -0.00100 2.07711 R14 2.07396 -0.00216 0.00000 -0.01988 -0.01947 2.05449 R15 2.60292 0.01988 0.00000 0.11147 0.11148 2.71440 R16 4.90337 -0.00059 0.00000 0.04735 0.04722 4.95059 R17 2.80836 0.00194 0.00000 -0.00631 -0.00640 2.80197 R18 2.06871 -0.00017 0.00000 -0.00234 -0.00234 2.06637 R19 4.79008 -0.00263 0.00000 -0.02176 -0.02046 4.76962 R20 2.81696 0.00174 0.00000 0.00455 0.00434 2.82130 R21 2.12229 -0.00025 0.00000 -0.00129 -0.00129 2.12101 R22 2.12926 -0.00035 0.00000 -0.00078 -0.00078 2.12848 R23 2.88341 -0.00252 0.00000 -0.00874 -0.00810 2.87531 R24 2.12548 0.00018 0.00000 0.00091 0.00091 2.12639 R25 2.12675 -0.00017 0.00000 0.00011 0.00011 2.12686 R26 2.30601 -0.00177 0.00000 -0.00016 -0.00016 2.30585 R27 2.67180 0.00164 0.00000 -0.00422 -0.00385 2.66796 R28 2.30648 -0.00151 0.00000 -0.00036 -0.00036 2.30612 R29 2.67074 0.00123 0.00000 -0.01061 -0.01027 2.66046 A1 2.05443 0.00377 0.00000 0.01594 0.01548 2.06991 A2 2.10475 -0.00226 0.00000 -0.00064 -0.00051 2.10424 A3 2.10816 -0.00130 0.00000 -0.01245 -0.01235 2.09581 A4 1.57723 0.00072 0.00000 -0.03257 -0.03375 1.54348 A5 1.35284 0.00070 0.00000 -0.06691 -0.06637 1.28647 A6 2.09737 0.00028 0.00000 0.00568 0.00639 2.10376 A7 2.09591 -0.00003 0.00000 0.01381 0.01294 2.10885 A8 1.75698 -0.00007 0.00000 -0.00681 -0.00607 1.75091 A9 1.48883 -0.00042 0.00000 0.05522 0.05587 1.54469 A10 2.21472 -0.00052 0.00000 -0.01607 -0.01799 2.19673 A11 2.02510 -0.00011 0.00000 -0.00779 -0.00800 2.01710 A12 1.34527 -0.00267 0.00000 -0.03307 -0.03403 1.31124 A13 1.64117 0.00071 0.00000 0.02076 0.02100 1.66217 A14 2.07935 0.00288 0.00000 0.03439 0.03411 2.11347 A15 2.06540 -0.00196 0.00000 -0.01380 -0.01369 2.05171 A16 2.12344 0.00214 0.00000 0.04999 0.04969 2.17314 A17 1.58817 -0.00014 0.00000 0.01830 0.01897 1.60714 A18 1.76186 0.00109 0.00000 -0.01575 -0.01848 1.74338 A19 2.06560 -0.00088 0.00000 -0.03575 -0.03606 2.02954 A20 2.05989 -0.00148 0.00000 -0.00256 -0.00252 2.05737 A21 2.09930 0.00090 0.00000 0.00317 0.00283 2.10212 A22 2.11025 0.00074 0.00000 0.00388 0.00373 2.11398 A23 1.08430 -0.00125 0.00000 0.00229 0.00299 1.08729 A24 1.85815 -0.00127 0.00000 -0.03812 -0.04057 1.81758 A25 1.67134 0.00153 0.00000 -0.01173 -0.01234 1.65900 A26 2.04382 0.00006 0.00000 -0.07421 -0.07381 1.97001 A27 1.51775 -0.00107 0.00000 -0.00120 -0.00015 1.51761 A28 2.07495 -0.00223 0.00000 0.04181 0.04037 2.11532 A29 2.20573 0.00092 0.00000 -0.00574 -0.00657 2.19916 A30 1.39254 -0.00008 0.00000 0.05684 0.05880 1.45134 A31 2.09304 0.00245 0.00000 0.04126 0.04187 2.13491 A32 2.28408 -0.00119 0.00000 -0.04997 -0.05405 2.23003 A33 1.88638 -0.00316 0.00000 -0.01892 -0.01919 1.86718 A34 1.44983 0.00199 0.00000 -0.03250 -0.03270 1.41713 A35 1.53857 0.00113 0.00000 -0.01256 -0.01160 1.52697 A36 1.76229 0.00237 0.00000 0.08331 0.08507 1.84737 A37 2.21077 0.00008 0.00000 -0.01311 -0.01394 2.19683 A38 2.32715 -0.00296 0.00000 -0.00281 -0.00725 2.31990 A39 1.86991 -0.00117 0.00000 -0.01935 -0.01937 1.85054 A40 1.21155 0.00061 0.00000 -0.02867 -0.02704 1.18451 A41 2.08191 0.00148 0.00000 -0.00035 -0.00193 2.07998 A42 1.65215 0.00248 0.00000 0.09691 0.09807 1.75023 A43 1.93665 -0.00082 0.00000 -0.00954 -0.00893 1.92773 A44 1.86306 0.00075 0.00000 0.00493 0.00508 1.86814 A45 1.97042 0.00004 0.00000 0.00197 0.00070 1.97111 A46 1.86241 0.00010 0.00000 0.00414 0.00395 1.86636 A47 1.91953 0.00146 0.00000 0.00839 0.00825 1.92778 A48 1.90761 -0.00159 0.00000 -0.01003 -0.00908 1.89853 A49 1.98068 0.00109 0.00000 -0.00108 -0.00133 1.97935 A50 1.92514 -0.00059 0.00000 -0.00498 -0.00508 1.92006 A51 1.88475 -0.00037 0.00000 0.00180 0.00205 1.88680 A52 1.90807 0.00060 0.00000 0.00773 0.00744 1.91551 A53 1.91478 -0.00128 0.00000 -0.00456 -0.00409 1.91069 A54 1.84542 0.00048 0.00000 0.00108 0.00104 1.84646 A55 2.36226 -0.00013 0.00000 -0.00746 -0.00700 2.35526 A56 1.88856 0.00051 0.00000 0.01805 0.01699 1.90555 A57 2.03201 -0.00039 0.00000 -0.01018 -0.00969 2.02231 A58 2.35814 0.00053 0.00000 -0.00856 -0.00805 2.35008 A59 1.89655 -0.00047 0.00000 0.01325 0.01217 1.90872 A60 2.02819 -0.00003 0.00000 -0.00446 -0.00393 2.02426 A61 1.87778 0.00443 0.00000 0.01210 0.01114 1.88893 D1 -1.19083 -0.00163 0.00000 -0.00222 -0.00191 -1.19275 D2 -1.59298 -0.00107 0.00000 0.02617 0.02768 -1.56529 D3 -2.93606 -0.00090 0.00000 0.00465 0.00538 -2.93068 D4 0.59939 -0.00129 0.00000 -0.02764 -0.02774 0.57165 D5 1.76192 -0.00051 0.00000 0.01327 0.01302 1.77494 D6 1.35978 0.00005 0.00000 0.04166 0.04261 1.40239 D7 0.01669 0.00021 0.00000 0.02014 0.02031 0.03700 D8 -2.73104 -0.00017 0.00000 -0.01215 -0.01281 -2.74386 D9 -0.04333 0.00005 0.00000 -0.01447 -0.01472 -0.05805 D10 2.92246 0.00112 0.00000 0.01434 0.01345 2.93590 D11 -2.99569 -0.00096 0.00000 -0.03134 -0.03090 -3.02660 D12 -0.02991 0.00011 0.00000 -0.00253 -0.00274 -0.03264 D13 1.04923 0.00102 0.00000 0.00928 0.00989 1.05913 D14 1.20507 0.00096 0.00000 0.09597 0.09496 1.30004 D15 3.13889 -0.00214 0.00000 0.06326 0.06258 -3.08172 D16 -1.05832 0.00090 0.00000 0.00321 0.00435 -1.05397 D17 -0.90248 0.00084 0.00000 0.08990 0.08942 -0.81306 D18 1.03134 -0.00226 0.00000 0.05718 0.05704 1.08837 D19 -0.44915 0.00064 0.00000 0.07112 0.07091 -0.37825 D20 -2.59687 -0.00048 0.00000 0.06556 0.06599 -2.53088 D21 1.67751 -0.00054 0.00000 0.06591 0.06631 1.74382 D22 1.23861 0.00145 0.00000 0.03199 0.03035 1.26896 D23 -0.90911 0.00032 0.00000 0.02643 0.02544 -0.88367 D24 -2.91792 0.00026 0.00000 0.02678 0.02575 -2.89216 D25 1.24438 0.00126 0.00000 -0.02343 -0.02349 1.22089 D26 -0.90335 0.00014 0.00000 -0.02899 -0.02840 -0.93175 D27 -2.91215 0.00008 0.00000 -0.02864 -0.02809 -2.94024 D28 3.07061 0.00019 0.00000 0.03742 0.03649 3.10710 D29 0.92288 -0.00093 0.00000 0.03186 0.03158 0.95446 D30 -1.08592 -0.00099 0.00000 0.03221 0.03189 -1.05403 D31 0.83310 0.00018 0.00000 0.02740 0.02778 0.86087 D32 -2.13153 -0.00091 0.00000 -0.00152 -0.00049 -2.13202 D33 1.19391 0.00255 0.00000 0.01150 0.00803 1.20193 D34 -1.77072 0.00146 0.00000 -0.01741 -0.02024 -1.79096 D35 2.91451 0.00141 0.00000 0.06949 0.06919 2.98370 D36 -0.05012 0.00032 0.00000 0.04058 0.04092 -0.00920 D37 -0.63403 0.00130 0.00000 0.02072 0.02040 -0.61362 D38 2.68453 0.00021 0.00000 -0.00820 -0.00786 2.67666 D39 -1.11531 0.00201 0.00000 -0.01581 -0.01618 -1.13149 D40 0.22161 0.00076 0.00000 0.05676 0.05514 0.27675 D41 -1.12057 0.00144 0.00000 -0.02009 -0.02090 -1.14147 D42 -2.52327 -0.00057 0.00000 0.02419 0.02405 -2.49922 D43 3.13541 0.00004 0.00000 -0.03978 -0.03912 3.09629 D44 -1.81086 -0.00120 0.00000 0.03279 0.03220 -1.77866 D45 3.13015 -0.00052 0.00000 -0.04406 -0.04384 3.08631 D46 1.72745 -0.00253 0.00000 0.00022 0.00111 1.72856 D47 0.95969 0.00031 0.00000 -0.03114 -0.03190 0.92779 D48 2.29660 -0.00094 0.00000 0.04143 0.03942 2.33602 D49 0.95443 -0.00026 0.00000 -0.03542 -0.03662 0.91781 D50 -0.44828 -0.00227 0.00000 0.00886 0.00833 -0.43994 D51 1.36214 0.00227 0.00000 0.09255 0.09359 1.45573 D52 -2.83556 0.00418 0.00000 0.09568 0.09645 -2.73910 D53 -2.82860 0.00063 0.00000 0.08069 0.08116 -2.74743 D54 -0.74311 0.00255 0.00000 0.08381 0.08403 -0.65908 D55 2.89792 -0.00129 0.00000 0.02793 0.02712 2.92504 D56 -1.36245 -0.00116 0.00000 0.03071 0.03005 -1.33241 D57 0.73391 -0.00261 0.00000 0.02274 0.02260 0.75651 D58 1.57437 0.00161 0.00000 0.05398 0.05400 1.62837 D59 -2.68601 0.00174 0.00000 0.05676 0.05693 -2.62908 D60 -0.58964 0.00029 0.00000 0.04879 0.04947 -0.54017 D61 1.14035 -0.00217 0.00000 0.01689 0.01719 1.15754 D62 -3.12002 -0.00205 0.00000 0.01967 0.02012 -3.09990 D63 -1.02366 -0.00350 0.00000 0.01169 0.01267 -1.01099 D64 -0.64738 -0.00051 0.00000 -0.00397 -0.00300 -0.65038 D65 1.37543 -0.00038 0.00000 -0.00120 -0.00007 1.37536 D66 -2.81139 -0.00183 0.00000 -0.00917 -0.00752 -2.81891 D67 -1.96935 0.00186 0.00000 -0.09203 -0.09199 -2.06134 D68 -0.29852 0.00043 0.00000 -0.15405 -0.15449 -0.45301 D69 1.69240 0.00069 0.00000 -0.02664 -0.02692 1.66548 D70 -0.13824 0.00085 0.00000 -0.10474 -0.10469 -0.24293 D71 1.53259 -0.00058 0.00000 -0.16675 -0.16719 1.36540 D72 -2.75967 -0.00032 0.00000 -0.03935 -0.03963 -2.79930 D73 -2.06255 0.00122 0.00000 -0.14062 -0.13738 -2.19993 D74 -0.39172 -0.00022 0.00000 -0.20263 -0.19988 -0.59160 D75 1.59920 0.00005 0.00000 -0.07523 -0.07232 1.52689 D76 2.53495 0.00183 0.00000 -0.05683 -0.05666 2.47828 D77 -2.07741 0.00040 0.00000 -0.11885 -0.11916 -2.19657 D78 -0.08649 0.00066 0.00000 0.00856 0.00840 -0.07809 D79 1.36630 0.00032 0.00000 -0.02131 -0.02016 1.34614 D80 -1.80603 -0.00002 0.00000 -0.00378 -0.00185 -1.80788 D81 2.43528 0.00016 0.00000 -0.03324 -0.03279 2.40249 D82 -0.73705 -0.00018 0.00000 -0.01570 -0.01448 -0.75153 D83 -0.29821 -0.00062 0.00000 -0.04016 -0.04046 -0.33867 D84 2.81264 -0.00096 0.00000 -0.02263 -0.02215 2.79050 D85 -3.00704 -0.00117 0.00000 -0.07097 -0.07185 -3.07888 D86 0.10382 -0.00151 0.00000 -0.05344 -0.05353 0.05028 D87 0.99290 -0.00017 0.00000 -0.00515 -0.00386 0.98904 D88 -2.17943 -0.00051 0.00000 0.01238 0.01445 -2.16498 D89 -1.15467 -0.00207 0.00000 0.08129 0.07960 -1.07507 D90 2.01577 -0.00337 0.00000 0.07063 0.06877 2.08453 D91 -3.12901 0.00162 0.00000 0.05092 0.05137 -3.07764 D92 0.04143 0.00032 0.00000 0.04026 0.04054 0.08197 D93 0.48729 0.00096 0.00000 0.11451 0.11495 0.60224 D94 -2.62546 -0.00034 0.00000 0.10385 0.10412 -2.52134 D95 -0.71664 -0.00096 0.00000 0.09235 0.09209 -0.62455 D96 2.45379 -0.00226 0.00000 0.08169 0.08126 2.53505 D97 -0.18854 -0.00029 0.00000 -0.06984 -0.06943 -0.25797 D98 1.96854 0.00017 0.00000 -0.07125 -0.07138 1.89716 D99 -2.29838 0.00037 0.00000 -0.06814 -0.06823 -2.36661 D100 -2.36194 -0.00035 0.00000 -0.06519 -0.06454 -2.42648 D101 -0.20486 0.00011 0.00000 -0.06660 -0.06649 -0.27134 D102 1.81141 0.00030 0.00000 -0.06348 -0.06334 1.74807 D103 1.88208 -0.00039 0.00000 -0.06917 -0.06872 1.81336 D104 -2.24403 0.00007 0.00000 -0.07058 -0.07066 -2.31469 D105 -0.22777 0.00027 0.00000 -0.06746 -0.06752 -0.29528 D106 -0.07595 0.00125 0.00000 0.07588 0.07739 0.00144 D107 3.04152 0.00098 0.00000 0.08958 0.09174 3.13326 D108 0.02373 -0.00121 0.00000 -0.07394 -0.07508 -0.05134 D109 -3.09518 -0.00224 0.00000 -0.08218 -0.08351 3.10450 Item Value Threshold Converged? Maximum Force 0.021014 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.302628 0.001800 NO RMS Displacement 0.060272 0.001200 NO Predicted change in Energy=-4.422226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105496 -0.731210 -0.676879 2 6 0 -1.131860 -1.269271 0.145030 3 6 0 -1.309480 1.436612 -0.038152 4 6 0 -2.180180 0.663921 -0.805161 5 1 0 -2.697086 -1.378480 -1.341202 6 1 0 -2.804230 1.118647 -1.587423 7 6 0 0.385629 -0.572728 -1.298040 8 1 0 -0.100558 -1.073192 -2.131789 9 6 0 0.447274 0.846420 -1.084840 10 1 0 0.207776 1.616291 -1.823508 11 1 0 -1.217439 2.525841 -0.202384 12 1 0 -0.910964 -2.353553 0.119894 13 6 0 -0.970538 0.942834 1.331016 14 1 0 -0.103824 1.518399 1.752073 15 1 0 -1.858710 1.159097 1.989070 16 6 0 -0.685242 -0.551252 1.368773 17 1 0 0.413750 -0.724375 1.537316 18 1 0 -1.207015 -1.010641 2.253892 19 6 0 1.535459 -1.169373 -0.576644 20 6 0 1.580410 1.072392 -0.139379 21 8 0 1.991717 -2.295386 -0.463412 22 8 0 2.046289 2.050206 0.422829 23 8 0 2.232430 -0.150512 0.108482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383116 0.000000 3 C 2.396053 2.717887 0.000000 4 C 1.403006 2.395636 1.394085 0.000000 5 H 1.100119 2.161191 3.398254 2.173921 0.000000 6 H 2.176992 3.391220 2.176148 1.099158 2.511523 7 C 2.572286 2.206897 2.915159 2.890606 3.186570 8 H 2.500698 2.507177 3.484814 3.017008 2.731334 9 C 3.028528 2.912455 2.128395 2.648592 3.860427 10 H 3.489519 3.741154 2.349860 2.765208 4.199939 11 H 3.409131 3.811942 1.105380 2.181045 4.327815 12 H 2.166507 1.106840 3.814334 3.401733 2.505155 13 C 2.849947 2.515153 1.494429 2.470683 3.938301 14 H 3.868751 3.377950 2.159907 3.403062 4.968426 15 H 3.277415 3.134608 2.118560 2.855918 4.269998 16 C 2.496838 1.487469 2.514103 2.904733 3.475023 17 H 3.353998 2.150414 3.181428 3.760723 4.288475 18 H 3.078111 2.125990 3.354551 3.620636 3.909005 19 C 3.668595 2.765029 3.895486 4.149598 4.306125 20 C 4.138573 3.594535 2.914509 3.840853 5.074260 21 O 4.390828 3.343628 5.000656 5.126307 4.857583 22 O 5.116928 4.603991 3.442410 4.614411 6.112880 23 O 4.446527 3.545618 3.884017 4.579211 5.282955 6 7 8 9 10 6 H 0.000000 7 C 3.622112 0.000000 8 H 3.522831 1.087189 0.000000 9 C 3.301360 1.436396 2.254137 0.000000 10 H 3.061955 2.258218 2.724597 1.093476 0.000000 11 H 2.533068 3.656694 4.233564 2.523975 2.342341 12 H 4.307617 2.619738 2.714067 3.679133 4.559392 13 C 3.451177 3.323860 4.100274 2.802827 3.434092 14 H 4.313262 3.730356 4.669126 2.967041 3.590467 15 H 3.699587 4.340663 5.005566 3.855418 4.360635 16 C 4.002220 2.873867 3.587229 3.042415 3.960603 17 H 4.849343 2.839547 3.721360 3.056832 4.100766 18 H 4.673400 3.917205 4.523534 4.163228 5.052483 19 C 5.008954 1.482737 2.259266 2.346451 3.328263 20 C 4.617796 2.340174 3.376223 1.492969 2.239696 21 O 5.993342 2.498735 2.941914 3.555619 4.509271 22 O 5.332585 3.549502 4.570628 2.505797 2.935037 23 O 5.463955 2.359501 3.363478 2.367419 3.309592 11 12 13 14 15 11 H 0.000000 12 H 4.899620 0.000000 13 C 2.217699 3.512340 0.000000 14 H 2.464747 4.278726 1.122389 0.000000 15 H 2.661145 4.090324 1.126346 1.806900 0.000000 16 C 3.495750 2.204300 1.521549 2.183671 2.164969 17 H 4.031283 2.533411 2.176787 2.311718 2.985904 18 H 4.305822 2.538701 2.173404 2.804442 2.280921 19 C 4.623108 2.805786 3.792177 3.915902 4.850262 20 C 3.153481 4.243968 2.947232 2.571606 4.045411 21 O 5.797504 2.961282 4.741413 4.883096 5.724850 22 O 3.356939 5.313211 3.339509 2.583156 4.300721 23 O 4.377339 3.838547 3.598471 3.308283 4.689255 16 17 18 19 20 16 C 0.000000 17 H 1.125239 0.000000 18 H 1.125487 1.795079 0.000000 19 C 3.016328 2.434149 3.944400 0.000000 20 C 3.169214 2.720436 4.223328 2.284454 0.000000 21 O 3.683072 2.993488 4.389328 1.220204 3.408240 22 O 3.888914 3.406694 4.827583 3.409631 1.220345 23 O 3.203394 2.382956 4.143957 1.411823 1.407856 21 22 23 21 O 0.000000 22 O 4.435378 0.000000 23 O 2.232821 2.230835 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085198 1.203788 -0.390028 2 6 0 1.069303 1.389034 0.530109 3 6 0 1.649999 -1.148352 -0.251794 4 6 0 2.366773 -0.099638 -0.826171 5 1 0 2.548793 2.065630 -0.892590 6 1 0 3.026012 -0.267824 -1.689459 7 6 0 -0.372351 0.800227 -1.033648 8 1 0 0.003743 1.541658 -1.734230 9 6 0 -0.210295 -0.622848 -1.142420 10 1 0 0.118467 -1.163974 -2.033930 11 1 0 1.719162 -2.175268 -0.654937 12 1 0 0.685397 2.404209 0.747204 13 6 0 1.286211 -1.027574 1.192640 14 1 0 0.531757 -1.809579 1.473753 15 1 0 2.218583 -1.242597 1.786864 16 6 0 0.778502 0.358296 1.562377 17 1 0 -0.327731 0.316693 1.764071 18 1 0 1.253860 0.686722 2.528240 19 6 0 -1.574584 1.036608 -0.198622 20 6 0 -1.263419 -1.225351 -0.272435 21 8 0 -2.192666 2.024805 0.162403 22 8 0 -1.556018 -2.363377 0.056997 23 8 0 -2.085075 -0.204029 0.241221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257594 0.8816741 0.6753738 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7510064399 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=899243. SCF Done: E(RAM1) = -0.463696966814E-01 A.U. after 15 cycles Convg = 0.7048D-08 -V/T = 0.9990 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 -0.010315381 0.010484553 -0.007979220 2 6 0.008064529 -0.006829008 0.003276421 3 6 0.003706256 0.000451738 0.004535092 4 6 -0.003446070 -0.006229920 -0.001162131 5 1 -0.000140060 0.000273120 -0.000474578 6 1 0.000175944 -0.000373408 0.000058140 7 6 0.003443877 0.024269490 0.011144041 8 1 0.001066277 -0.001002758 -0.002009873 9 6 -0.000287251 -0.022177205 -0.002941676 10 1 -0.000324540 -0.001345719 -0.001000474 11 1 -0.000986358 -0.002566805 0.000651033 12 1 -0.000072771 0.002422175 -0.000416447 13 6 -0.000448707 0.000882631 -0.000830150 14 1 0.000701353 -0.000614596 -0.000423816 15 1 0.000514378 0.000854317 0.000370661 16 6 0.001700578 0.000741009 0.001651907 17 1 -0.000143746 -0.000271373 0.000421924 18 1 -0.000927246 0.000390760 -0.000397729 19 6 -0.000325958 0.002967387 -0.001914297 20 6 -0.001075865 -0.000685212 -0.004337234 21 8 -0.000010655 -0.001316188 0.000560017 22 8 0.000186649 0.000672319 0.000364742 23 8 -0.001055233 -0.000997307 0.000853646 ------------------------------------------------------------------- Cartesian Forces: Max 0.024269490 RMS 0.005090742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016071306 RMS 0.001866624 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04192 -0.00119 0.00248 0.00515 0.00648 Eigenvalues --- 0.00751 0.00909 0.01182 0.01251 0.01361 Eigenvalues --- 0.01589 0.01688 0.02086 0.02138 0.02180 Eigenvalues --- 0.02317 0.02398 0.02469 0.03107 0.03218 Eigenvalues --- 0.03322 0.03372 0.03493 0.03865 0.04158 Eigenvalues --- 0.04774 0.05461 0.05789 0.06277 0.06649 Eigenvalues --- 0.06728 0.09148 0.09345 0.09944 0.10160 Eigenvalues --- 0.10315 0.13946 0.14716 0.15716 0.19346 Eigenvalues --- 0.23968 0.24554 0.25515 0.27479 0.27724 Eigenvalues --- 0.29183 0.30128 0.32194 0.32211 0.32320 Eigenvalues --- 0.32887 0.34292 0.35869 0.36544 0.36648 Eigenvalues --- 0.37883 0.38601 0.41173 0.44496 0.56245 Eigenvalues --- 0.63817 1.18820 1.19441 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.44834 -0.39128 -0.25245 -0.22240 -0.21018 R5 D8 A16 D72 D40 1 -0.17239 0.13053 0.12960 0.12718 0.12695 RFO step: Lambda0=7.748760326D-06 Lambda=-3.95645838D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.08406134 RMS(Int)= 0.00526205 Iteration 2 RMS(Cart)= 0.00545296 RMS(Int)= 0.00182394 Iteration 3 RMS(Cart)= 0.00002668 RMS(Int)= 0.00182378 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00182378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61371 0.01182 0.00000 0.01439 0.01550 2.62921 R2 2.65130 -0.00756 0.00000 -0.00820 -0.00668 2.64461 R3 2.07892 0.00020 0.00000 -0.00070 -0.00070 2.07823 R4 4.17043 -0.00009 0.00000 -0.03425 -0.03780 4.13263 R5 4.73788 0.00018 0.00000 -0.08030 -0.07873 4.65915 R6 2.09162 -0.00201 0.00000 -0.00894 -0.00565 2.08597 R7 2.81091 0.00131 0.00000 -0.00111 -0.00053 2.81038 R8 2.63444 0.00396 0.00000 -0.00347 -0.00310 2.63134 R9 5.50885 -0.00469 0.00000 0.02693 0.01997 5.52883 R10 4.02208 0.00207 0.00000 0.04504 0.04475 4.06684 R11 2.08886 -0.00401 0.00000 -0.00420 -0.00334 2.08553 R12 2.82406 -0.00096 0.00000 -0.00373 -0.00299 2.82107 R13 2.07711 -0.00030 0.00000 0.00058 0.00058 2.07769 R14 2.05449 0.00171 0.00000 0.00440 0.00554 2.06003 R15 2.71440 -0.01607 0.00000 -0.02607 -0.02499 2.68941 R16 4.95059 -0.00035 0.00000 -0.06270 -0.06303 4.88756 R17 2.80197 -0.00108 0.00000 0.00492 0.00517 2.80714 R18 2.06637 -0.00020 0.00000 -0.00119 -0.00119 2.06518 R19 4.76962 0.00222 0.00000 0.01646 0.01992 4.78954 R20 2.82130 -0.00207 0.00000 -0.00409 -0.00479 2.81651 R21 2.12101 0.00007 0.00000 0.00135 0.00135 2.12236 R22 2.12848 -0.00003 0.00000 0.00007 0.00007 2.12855 R23 2.87531 -0.00066 0.00000 -0.00160 0.00005 2.87536 R24 2.12639 -0.00004 0.00000 -0.00112 -0.00112 2.12527 R25 2.12686 -0.00004 0.00000 0.00067 0.00067 2.12753 R26 2.30585 0.00126 0.00000 0.00019 0.00019 2.30604 R27 2.66796 -0.00331 0.00000 -0.00273 -0.00185 2.66611 R28 2.30612 0.00078 0.00000 0.00030 0.00030 2.30641 R29 2.66046 -0.00210 0.00000 0.00136 0.00162 2.66209 A1 2.06991 -0.00194 0.00000 -0.00396 -0.00415 2.06576 A2 2.10424 0.00144 0.00000 0.00093 0.00102 2.10527 A3 2.09581 0.00042 0.00000 0.00265 0.00256 2.09836 A4 1.54348 0.00048 0.00000 0.04114 0.03985 1.58333 A5 1.28647 0.00049 0.00000 0.07993 0.08101 1.36748 A6 2.10376 0.00052 0.00000 -0.00597 -0.00467 2.09909 A7 2.10885 0.00002 0.00000 -0.00891 -0.01014 2.09871 A8 1.75091 -0.00095 0.00000 0.00034 0.00032 1.75124 A9 1.54469 0.00025 0.00000 -0.06897 -0.06773 1.47696 A10 2.19673 -0.00052 0.00000 0.01617 0.01200 2.20873 A11 2.01710 -0.00053 0.00000 0.00517 0.00500 2.02210 A12 1.31124 0.00190 0.00000 0.03262 0.03205 1.34329 A13 1.66217 -0.00086 0.00000 -0.02172 -0.02282 1.63935 A14 2.11347 -0.00143 0.00000 -0.00134 -0.00158 2.11189 A15 2.05171 0.00175 0.00000 0.01544 0.01537 2.06708 A16 2.17314 -0.00155 0.00000 -0.00207 -0.00400 2.16914 A17 1.60714 0.00040 0.00000 -0.04563 -0.04573 1.56141 A18 1.74338 -0.00059 0.00000 0.01088 0.00819 1.75158 A19 2.02954 -0.00034 0.00000 -0.00343 -0.00269 2.02685 A20 2.05737 0.00066 0.00000 0.00271 0.00197 2.05934 A21 2.10212 -0.00070 0.00000 -0.00130 -0.00122 2.10090 A22 2.11398 -0.00005 0.00000 -0.00285 -0.00245 2.11153 A23 1.08729 0.00006 0.00000 -0.00384 -0.00234 1.08496 A24 1.81758 0.00072 0.00000 0.03761 0.03224 1.84982 A25 1.65900 -0.00012 0.00000 0.03260 0.03354 1.69254 A26 1.97001 0.00022 0.00000 0.08677 0.08717 2.05718 A27 1.51761 -0.00039 0.00000 0.00125 0.00345 1.52106 A28 2.11532 0.00084 0.00000 -0.07016 -0.07104 2.04429 A29 2.19916 -0.00019 0.00000 -0.00008 0.00066 2.19982 A30 1.45134 -0.00015 0.00000 -0.07806 -0.07516 1.37618 A31 2.13491 -0.00137 0.00000 -0.01701 -0.01664 2.11827 A32 2.23003 0.00032 0.00000 0.05933 0.05096 2.28100 A33 1.86718 0.00140 0.00000 0.00136 0.00017 1.86736 A34 1.41713 -0.00034 0.00000 0.06674 0.06843 1.48556 A35 1.52697 -0.00061 0.00000 0.01062 0.01213 1.53911 A36 1.84737 -0.00154 0.00000 -0.06826 -0.06620 1.78116 A37 2.19683 -0.00093 0.00000 0.00546 0.00463 2.20146 A38 2.31990 0.00149 0.00000 0.01953 0.01016 2.33007 A39 1.85054 0.00107 0.00000 0.00766 0.00856 1.85910 A40 1.18451 0.00058 0.00000 0.04774 0.05095 1.23547 A41 2.07998 -0.00060 0.00000 0.01572 0.01452 2.09450 A42 1.75023 -0.00182 0.00000 -0.10749 -0.10477 1.64546 A43 1.92773 0.00061 0.00000 -0.00388 -0.00279 1.92493 A44 1.86814 -0.00030 0.00000 0.00031 0.00056 1.86871 A45 1.97111 -0.00039 0.00000 0.01021 0.00795 1.97906 A46 1.86636 -0.00009 0.00000 -0.00421 -0.00459 1.86178 A47 1.92778 -0.00068 0.00000 -0.00244 -0.00267 1.92511 A48 1.89853 0.00089 0.00000 -0.00063 0.00098 1.89951 A49 1.97935 -0.00052 0.00000 0.00302 0.00139 1.98074 A50 1.92006 -0.00010 0.00000 0.00409 0.00428 1.92435 A51 1.88680 0.00035 0.00000 -0.00794 -0.00715 1.87965 A52 1.91551 0.00011 0.00000 0.00092 0.00073 1.91624 A53 1.91069 0.00014 0.00000 -0.00338 -0.00218 1.90852 A54 1.84646 0.00005 0.00000 0.00312 0.00285 1.84932 A55 2.35526 -0.00043 0.00000 -0.00086 -0.00082 2.35444 A56 1.90555 0.00055 0.00000 -0.00121 -0.00140 1.90415 A57 2.02231 -0.00012 0.00000 0.00197 0.00208 2.02440 A58 2.35008 -0.00053 0.00000 0.00084 0.00156 2.35165 A59 1.90872 0.00086 0.00000 -0.00064 -0.00212 1.90660 A60 2.02426 -0.00033 0.00000 -0.00021 0.00056 2.02482 A61 1.88893 -0.00382 0.00000 -0.00286 -0.00283 1.88609 D1 -1.19275 0.00102 0.00000 -0.00315 -0.00197 -1.19472 D2 -1.56529 0.00055 0.00000 -0.03898 -0.03591 -1.60120 D3 -2.93068 0.00013 0.00000 -0.00935 -0.00813 -2.93880 D4 0.57165 0.00020 0.00000 0.02124 0.02119 0.59284 D5 1.77494 0.00052 0.00000 -0.00540 -0.00536 1.76957 D6 1.40239 0.00005 0.00000 -0.04123 -0.03930 1.36309 D7 0.03700 -0.00037 0.00000 -0.01160 -0.01151 0.02549 D8 -2.74386 -0.00030 0.00000 0.01899 0.01780 -2.72605 D9 -0.05805 0.00019 0.00000 0.02217 0.02220 -0.03585 D10 2.93590 -0.00050 0.00000 0.01102 0.00964 2.94554 D11 -3.02660 0.00058 0.00000 0.02458 0.02572 -3.00087 D12 -0.03264 -0.00011 0.00000 0.01344 0.01316 -0.01948 D13 1.05913 -0.00030 0.00000 -0.01322 -0.01282 1.04631 D14 1.30004 -0.00084 0.00000 -0.12959 -0.12977 1.17026 D15 -3.08172 0.00072 0.00000 -0.11173 -0.11210 3.08937 D16 -1.05397 -0.00035 0.00000 -0.01222 -0.01079 -1.06476 D17 -0.81306 -0.00089 0.00000 -0.12860 -0.12775 -0.94081 D18 1.08837 0.00068 0.00000 -0.11073 -0.11007 0.97830 D19 -0.37825 -0.00049 0.00000 -0.09118 -0.09160 -0.46985 D20 -2.53088 -0.00019 0.00000 -0.09767 -0.09683 -2.62771 D21 1.74382 -0.00039 0.00000 -0.09914 -0.09851 1.64531 D22 1.26896 -0.00050 0.00000 -0.04420 -0.04659 1.22237 D23 -0.88367 -0.00020 0.00000 -0.05069 -0.05183 -0.93550 D24 -2.89216 -0.00040 0.00000 -0.05216 -0.05350 -2.94566 D25 1.22089 -0.00011 0.00000 0.02250 0.02187 1.24275 D26 -0.93175 0.00019 0.00000 0.01601 0.01663 -0.91511 D27 -2.94024 -0.00002 0.00000 0.01454 0.01496 -2.92528 D28 3.10710 -0.00062 0.00000 -0.06001 -0.06179 3.04531 D29 0.95446 -0.00032 0.00000 -0.06650 -0.06702 0.88744 D30 -1.05403 -0.00052 0.00000 -0.06797 -0.06870 -1.12272 D31 0.86087 0.00003 0.00000 -0.03698 -0.03727 0.82361 D32 -2.13202 0.00078 0.00000 -0.02590 -0.02474 -2.15676 D33 1.20193 -0.00171 0.00000 0.00725 0.00298 1.20491 D34 -1.79096 -0.00095 0.00000 0.01833 0.01550 -1.77546 D35 2.98370 -0.00083 0.00000 -0.02172 -0.02430 2.95940 D36 -0.00920 -0.00008 0.00000 -0.01064 -0.01177 -0.02097 D37 -0.61362 -0.00093 0.00000 0.00344 0.00318 -0.61044 D38 2.67666 -0.00018 0.00000 0.01452 0.01571 2.69237 D39 -1.13149 -0.00014 0.00000 0.02890 0.02844 -1.10305 D40 0.27675 -0.00063 0.00000 -0.06064 -0.06195 0.21480 D41 -1.14147 -0.00027 0.00000 0.03434 0.03335 -1.10812 D42 -2.49922 0.00053 0.00000 -0.05846 -0.05812 -2.55734 D43 3.09629 0.00047 0.00000 0.00986 0.01007 3.10636 D44 -1.77866 -0.00001 0.00000 -0.07968 -0.08032 -1.85898 D45 3.08631 0.00035 0.00000 0.01531 0.01498 3.10129 D46 1.72856 0.00115 0.00000 -0.07749 -0.07649 1.65207 D47 0.92779 0.00137 0.00000 0.05453 0.05314 0.98093 D48 2.33602 0.00088 0.00000 -0.03501 -0.03725 2.29878 D49 0.91781 0.00124 0.00000 0.05997 0.05805 0.97586 D50 -0.43994 0.00204 0.00000 -0.03282 -0.03341 -0.47336 D51 1.45573 -0.00221 0.00000 -0.13157 -0.12969 1.32603 D52 -2.73910 -0.00319 0.00000 -0.11952 -0.11804 -2.85715 D53 -2.74743 -0.00074 0.00000 -0.11883 -0.11793 -2.86536 D54 -0.65908 -0.00172 0.00000 -0.10678 -0.10628 -0.76536 D55 2.92504 0.00023 0.00000 -0.07294 -0.07433 2.85071 D56 -1.33241 0.00028 0.00000 -0.07979 -0.08091 -1.41332 D57 0.75651 0.00095 0.00000 -0.07430 -0.07455 0.68196 D58 1.62837 -0.00194 0.00000 -0.08395 -0.08379 1.54458 D59 -2.62908 -0.00190 0.00000 -0.09081 -0.09037 -2.71945 D60 -0.54017 -0.00123 0.00000 -0.08532 -0.08401 -0.62418 D61 1.15754 0.00108 0.00000 -0.05820 -0.05675 1.10080 D62 -3.09990 0.00112 0.00000 -0.06505 -0.06333 3.11996 D63 -1.01099 0.00180 0.00000 -0.05956 -0.05697 -1.06796 D64 -0.65038 -0.00018 0.00000 -0.04874 -0.04817 -0.69856 D65 1.37536 -0.00014 0.00000 -0.05560 -0.05476 1.32060 D66 -2.81891 0.00053 0.00000 -0.05011 -0.04840 -2.86731 D67 -2.06134 -0.00005 0.00000 0.13470 0.13485 -1.92648 D68 -0.45301 0.00109 0.00000 0.22933 0.22889 -0.22412 D69 1.66548 0.00081 0.00000 0.08065 0.08045 1.74593 D70 -0.24293 0.00004 0.00000 0.12779 0.12711 -0.11582 D71 1.36540 0.00119 0.00000 0.22241 0.22115 1.58655 D72 -2.79930 0.00090 0.00000 0.07373 0.07271 -2.72659 D73 -2.19993 0.00016 0.00000 0.19348 0.19787 -2.00206 D74 -0.59160 0.00130 0.00000 0.28810 0.29191 -0.29969 D75 1.52689 0.00101 0.00000 0.13942 0.14347 1.67035 D76 2.47828 -0.00061 0.00000 0.08542 0.08618 2.56446 D77 -2.19657 0.00054 0.00000 0.18005 0.18021 -2.01636 D78 -0.07809 0.00025 0.00000 0.03137 0.03177 -0.04631 D79 1.34614 -0.00076 0.00000 -0.03663 -0.03401 1.31213 D80 -1.80788 -0.00045 0.00000 -0.04802 -0.04432 -1.85220 D81 2.40249 -0.00096 0.00000 -0.00327 -0.00421 2.39828 D82 -0.75153 -0.00066 0.00000 -0.01467 -0.01452 -0.76605 D83 -0.33867 -0.00009 0.00000 -0.02091 -0.02146 -0.36013 D84 2.79050 0.00021 0.00000 -0.03230 -0.03177 2.75873 D85 -3.07888 0.00022 0.00000 0.01477 0.01231 -3.06657 D86 0.05028 0.00053 0.00000 0.00338 0.00200 0.05228 D87 0.98904 -0.00007 0.00000 -0.06507 -0.06154 0.92749 D88 -2.16498 0.00023 0.00000 -0.07647 -0.07185 -2.23683 D89 -1.07507 0.00187 0.00000 -0.08020 -0.08173 -1.15680 D90 2.08453 0.00204 0.00000 -0.08020 -0.08199 2.00255 D91 -3.07764 -0.00095 0.00000 -0.05664 -0.05568 -3.13331 D92 0.08197 -0.00079 0.00000 -0.05664 -0.05593 0.02604 D93 0.60224 0.00002 0.00000 -0.10247 -0.10225 0.49999 D94 -2.52134 0.00019 0.00000 -0.10247 -0.10250 -2.62384 D95 -0.62455 0.00032 0.00000 -0.10027 -0.10160 -0.72615 D96 2.53505 0.00048 0.00000 -0.10027 -0.10185 2.43321 D97 -0.25797 0.00065 0.00000 0.11237 0.11311 -0.14487 D98 1.89716 0.00024 0.00000 0.12058 0.12026 2.01742 D99 -2.36661 0.00044 0.00000 0.12293 0.12287 -2.24375 D100 -2.42648 0.00065 0.00000 0.11180 0.11295 -2.31353 D101 -0.27134 0.00024 0.00000 0.12000 0.12010 -0.15124 D102 1.74807 0.00045 0.00000 0.12235 0.12271 1.87078 D103 1.81336 0.00063 0.00000 0.11866 0.11944 1.93280 D104 -2.31469 0.00022 0.00000 0.12687 0.12660 -2.18810 D105 -0.29528 0.00042 0.00000 0.12921 0.12920 -0.16608 D106 0.00144 -0.00098 0.00000 -0.03925 -0.03732 -0.03588 D107 3.13326 -0.00075 0.00000 -0.04823 -0.04546 3.08780 D108 -0.05134 0.00132 0.00000 0.05985 0.05797 0.00662 D109 3.10450 0.00145 0.00000 0.05984 0.05775 -3.12093 Item Value Threshold Converged? Maximum Force 0.016071 0.000450 NO RMS Force 0.001867 0.000300 NO Maximum Displacement 0.409078 0.001800 NO RMS Displacement 0.086744 0.001200 NO Predicted change in Energy=-3.683794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133926 -0.693249 -0.707341 2 6 0 -1.163775 -1.283895 0.096216 3 6 0 -1.282195 1.426249 0.006013 4 6 0 -2.182379 0.703844 -0.772895 5 1 0 -2.732920 -1.301161 -1.400955 6 1 0 -2.804578 1.203647 -1.529130 7 6 0 0.412674 -0.597731 -1.255261 8 1 0 -0.008772 -1.173758 -2.079240 9 6 0 0.430280 0.821323 -1.148513 10 1 0 0.117043 1.529521 -1.919648 11 1 0 -1.157739 2.514265 -0.130711 12 1 0 -0.969065 -2.368260 0.027478 13 6 0 -0.907471 0.884861 1.345817 14 1 0 0.024695 1.386078 1.721596 15 1 0 -1.734097 1.164026 2.058201 16 6 0 -0.736374 -0.626996 1.360154 17 1 0 0.332975 -0.887050 1.591872 18 1 0 -1.349539 -1.063880 2.197219 19 6 0 1.562481 -1.106850 -0.464455 20 6 0 1.557700 1.163674 -0.235761 21 8 0 2.051886 -2.207012 -0.266291 22 8 0 2.019817 2.203196 0.206354 23 8 0 2.211393 -0.020157 0.158841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391316 0.000000 3 C 2.393029 2.714228 0.000000 4 C 1.399469 2.396668 1.392443 0.000000 5 H 1.099750 2.168879 3.394543 2.172004 0.000000 6 H 2.173321 3.394385 2.173446 1.099466 2.509108 7 C 2.606628 2.186893 2.925728 2.942971 3.226577 8 H 2.574738 2.465517 3.567902 3.155392 2.810210 9 C 3.010600 2.919299 2.152077 2.642135 3.817656 10 H 3.387810 3.690462 2.382584 2.698913 4.050197 11 H 3.401998 3.804937 1.103613 2.177133 4.318818 12 H 2.168530 1.103850 3.807467 3.398611 2.508048 13 C 2.865324 2.516087 1.492847 2.479334 3.956729 14 H 3.857847 3.344111 2.157035 3.399869 4.957420 15 H 3.355229 3.188568 2.117652 2.903072 4.363548 16 C 2.496413 1.487187 2.519411 2.900339 3.473387 17 H 3.377802 2.152843 3.236522 3.801325 4.304441 18 H 3.031353 2.120643 3.317629 3.555285 3.862240 19 C 3.727397 2.788937 3.837983 4.171058 4.400597 20 C 4.159166 3.675218 2.862238 3.806331 5.083553 21 O 4.472922 3.365120 4.938708 5.163210 5.000240 22 O 5.145660 4.723049 3.398098 4.567870 6.119842 23 O 4.481643 3.604541 3.784258 4.549456 5.340428 6 7 8 9 10 6 H 0.000000 7 C 3.697388 0.000000 8 H 3.710958 1.090123 0.000000 9 C 3.279535 1.423172 2.244854 0.000000 10 H 2.965564 2.248112 2.710907 1.092845 0.000000 11 H 2.526930 3.662694 4.326478 2.534517 2.407299 12 H 4.307047 2.586387 2.605237 3.676216 4.490393 13 C 3.459184 3.272074 4.095924 2.831130 3.482596 14 H 4.313385 3.598292 4.582602 2.953129 3.645238 15 H 3.743854 4.323360 5.055730 3.883940 4.402680 16 C 3.997084 2.856845 3.557779 3.122839 4.016963 17 H 4.894477 2.862905 3.698116 3.230746 4.268163 18 H 4.598314 3.904140 4.483061 4.232691 5.081849 19 C 5.054022 1.485474 2.254073 2.338304 3.340259 20 C 4.550151 2.335168 3.363903 1.490435 2.246066 21 O 6.067339 2.500973 2.932697 3.546652 4.520938 22 O 5.223581 3.544632 4.554442 2.504369 2.931599 23 O 5.432026 2.359802 3.356924 2.364239 3.332854 11 12 13 14 15 11 H 0.000000 12 H 4.888729 0.000000 13 C 2.213080 3.510642 0.000000 14 H 2.470222 4.237057 1.123104 0.000000 15 H 2.635653 4.145619 1.126382 1.804428 0.000000 16 C 3.502535 2.205033 1.521576 2.182277 2.165752 17 H 4.093710 2.517265 2.176905 2.297602 2.949095 18 H 4.273075 2.560068 2.172073 2.849041 2.265122 19 C 4.541306 2.870867 3.653035 3.654900 4.731607 20 C 3.034591 4.350678 2.942141 2.496160 4.012256 21 O 5.710564 3.039482 4.573442 4.579465 5.576812 22 O 3.210489 5.464762 3.406670 2.635176 4.312897 23 O 4.225895 3.955523 3.457642 3.033373 4.536161 16 17 18 19 20 16 C 0.000000 17 H 1.124646 0.000000 18 H 1.125841 1.796822 0.000000 19 C 2.973919 2.405926 3.945405 0.000000 20 C 3.319070 3.007601 4.396980 2.282017 0.000000 21 O 3.593907 2.854773 4.352624 1.220305 3.406857 22 O 4.115560 3.783479 5.098028 3.408159 1.220502 23 O 3.240485 2.516653 4.233744 1.410846 1.408716 21 22 23 21 O 0.000000 22 O 4.435579 0.000000 23 O 2.233499 2.232097 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200716 0.986734 -0.536879 2 6 0 1.203841 1.401418 0.340639 3 6 0 1.525739 -1.261747 -0.072844 4 6 0 2.353743 -0.384870 -0.768827 5 1 0 2.738737 1.716848 -1.158905 6 1 0 2.997729 -0.742184 -1.585181 7 6 0 -0.341154 0.759380 -1.067651 8 1 0 0.019830 1.459547 -1.821192 9 6 0 -0.249080 -0.659419 -1.130509 10 1 0 0.102413 -1.245237 -1.983492 11 1 0 1.481607 -2.332379 -0.336970 12 1 0 0.926197 2.467935 0.403423 13 6 0 1.136286 -0.912941 1.325460 14 1 0 0.252045 -1.525755 1.647855 15 1 0 1.994948 -1.209282 1.991506 16 6 0 0.851324 0.568812 1.521412 17 1 0 -0.230122 0.716004 1.792772 18 1 0 1.445216 0.950082 2.398590 19 6 0 -1.511192 1.080930 -0.210768 20 6 0 -1.329933 -1.193463 -0.254181 21 8 0 -2.078812 2.108740 0.121735 22 8 0 -1.703490 -2.310572 0.065422 23 8 0 -2.063991 -0.118741 0.284904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203114 0.8808069 0.6757665 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5597838640 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=899243. SCF Done: E(RAM1) = -0.492983918140E-01 A.U. after 16 cycles Convg = 0.2894D-08 -V/T = 0.9990 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 -0.002807702 0.003919380 -0.002650427 2 6 0.001086068 -0.002607597 -0.000941637 3 6 0.002798140 0.000601435 0.003770163 4 6 -0.002711928 -0.003586089 -0.001813818 5 1 -0.000066087 0.000090339 -0.000119487 6 1 0.000020699 -0.000186174 0.000054377 7 6 0.000686154 0.013193461 0.004617047 8 1 0.000634485 -0.000365982 -0.000750835 9 6 0.000199721 -0.012044677 0.000304703 10 1 0.000071462 -0.000911611 -0.000571547 11 1 -0.000811380 -0.001161437 0.000490713 12 1 0.000354577 0.000838462 -0.000095962 13 6 -0.000181973 0.001202109 -0.000741257 14 1 0.000391753 -0.000407431 -0.000306802 15 1 0.000366788 0.000647045 0.000152488 16 6 0.001494687 0.000561972 0.001252001 17 1 -0.000005288 -0.000294231 0.000094028 18 1 -0.000522375 0.000299786 -0.000166115 19 6 0.000261268 0.001665231 -0.001526129 20 6 -0.000265005 -0.000760437 -0.002350777 21 8 -0.000505567 -0.000705551 0.000901387 22 8 -0.000209131 0.000363955 0.000448213 23 8 -0.000279366 -0.000351959 -0.000050328 ------------------------------------------------------------------- Cartesian Forces: Max 0.013193461 RMS 0.002561235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008740446 RMS 0.000941823 Search for a saddle point. Step number 19 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04212 0.00148 0.00245 0.00455 0.00677 Eigenvalues --- 0.00754 0.00910 0.01185 0.01254 0.01330 Eigenvalues --- 0.01586 0.01687 0.02105 0.02137 0.02182 Eigenvalues --- 0.02341 0.02411 0.02491 0.03127 0.03223 Eigenvalues --- 0.03308 0.03375 0.03511 0.03873 0.04168 Eigenvalues --- 0.04858 0.05468 0.05810 0.06303 0.06649 Eigenvalues --- 0.06734 0.09180 0.09396 0.09935 0.10137 Eigenvalues --- 0.10345 0.14037 0.14793 0.15924 0.19733 Eigenvalues --- 0.24157 0.24557 0.25699 0.27551 0.27951 Eigenvalues --- 0.29318 0.30152 0.32195 0.32253 0.32359 Eigenvalues --- 0.32928 0.34660 0.35909 0.36605 0.36684 Eigenvalues --- 0.37928 0.38741 0.41156 0.44981 0.56559 Eigenvalues --- 0.64197 1.18821 1.19442 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.44635 -0.39385 -0.25403 -0.22229 -0.21233 R5 D40 D8 D72 A16 1 -0.17477 0.13681 0.13011 0.12713 0.12598 RFO step: Lambda0=1.262132451D-06 Lambda=-1.79598120D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04563531 RMS(Int)= 0.00118298 Iteration 2 RMS(Cart)= 0.00140605 RMS(Int)= 0.00036400 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00036400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 0.00350 0.00000 -0.00991 -0.00980 2.61940 R2 2.64461 -0.00334 0.00000 -0.00254 -0.00232 2.64229 R3 2.07823 0.00006 0.00000 0.00024 0.00024 2.07847 R4 4.13263 -0.00017 0.00000 -0.02014 -0.02042 4.11221 R5 4.65915 -0.00021 0.00000 -0.03907 -0.03840 4.62075 R6 2.08597 -0.00072 0.00000 0.00087 0.00136 2.08733 R7 2.81038 0.00145 0.00000 0.01324 0.01352 2.82389 R8 2.63134 0.00335 0.00000 0.01722 0.01731 2.64865 R9 5.52883 -0.00255 0.00000 -0.00694 -0.00815 5.52068 R10 4.06684 0.00103 0.00000 0.02880 0.02869 4.09553 R11 2.08553 -0.00225 0.00000 -0.00293 -0.00278 2.08274 R12 2.82107 -0.00122 0.00000 -0.01178 -0.01182 2.80925 R13 2.07769 -0.00013 0.00000 -0.00077 -0.00077 2.07692 R14 2.06003 0.00083 0.00000 0.00536 0.00540 2.06543 R15 2.68941 -0.00874 0.00000 -0.04400 -0.04419 2.64521 R16 4.88756 -0.00012 0.00000 -0.02144 -0.02167 4.86589 R17 2.80714 -0.00053 0.00000 0.00536 0.00519 2.81233 R18 2.06518 -0.00021 0.00000 0.00156 0.00156 2.06674 R19 4.78954 0.00144 0.00000 0.06073 0.06112 4.85067 R20 2.81651 -0.00115 0.00000 -0.00119 -0.00121 2.81531 R21 2.12236 0.00004 0.00000 0.00167 0.00167 2.12403 R22 2.12855 -0.00001 0.00000 -0.00020 -0.00020 2.12835 R23 2.87536 -0.00013 0.00000 0.00142 0.00174 2.87710 R24 2.12527 0.00008 0.00000 -0.00104 -0.00104 2.12423 R25 2.12753 0.00004 0.00000 0.00039 0.00039 2.12792 R26 2.30604 0.00058 0.00000 0.00031 0.00031 2.30635 R27 2.66611 -0.00170 0.00000 -0.00168 -0.00148 2.66464 R28 2.30641 0.00039 0.00000 0.00000 0.00000 2.30641 R29 2.66209 -0.00126 0.00000 0.00005 0.00034 2.66243 A1 2.06576 -0.00060 0.00000 -0.00428 -0.00467 2.06109 A2 2.10527 0.00044 0.00000 0.00483 0.00493 2.11019 A3 2.09836 0.00014 0.00000 0.00262 0.00272 2.10109 A4 1.58333 0.00035 0.00000 0.01092 0.01093 1.59426 A5 1.36748 0.00024 0.00000 0.02658 0.02702 1.39451 A6 2.09909 0.00024 0.00000 0.01863 0.01878 2.11787 A7 2.09871 0.00033 0.00000 0.00108 0.00073 2.09944 A8 1.75124 -0.00074 0.00000 -0.00720 -0.00735 1.74388 A9 1.47696 0.00022 0.00000 -0.01523 -0.01534 1.46162 A10 2.20873 -0.00053 0.00000 -0.00266 -0.00357 2.20516 A11 2.02210 -0.00050 0.00000 -0.01977 -0.01957 2.00253 A12 1.34329 0.00063 0.00000 0.01108 0.01109 1.35438 A13 1.63935 -0.00061 0.00000 -0.01255 -0.01244 1.62691 A14 2.11189 -0.00049 0.00000 -0.01333 -0.01348 2.09841 A15 2.06708 0.00103 0.00000 0.01794 0.01766 2.08475 A16 2.16914 -0.00071 0.00000 0.01517 0.01528 2.18442 A17 1.56141 0.00040 0.00000 -0.02854 -0.02893 1.53248 A18 1.75158 -0.00049 0.00000 -0.01797 -0.01860 1.73298 A19 2.02685 -0.00049 0.00000 -0.00076 -0.00019 2.02666 A20 2.05934 -0.00012 0.00000 0.00410 0.00374 2.06308 A21 2.10090 -0.00015 0.00000 -0.00014 0.00000 2.10090 A22 2.11153 0.00022 0.00000 -0.00483 -0.00466 2.10687 A23 1.08496 0.00002 0.00000 0.00259 0.00264 1.08760 A24 1.84982 0.00030 0.00000 0.01849 0.01747 1.86729 A25 1.69254 0.00001 0.00000 0.01191 0.01208 1.70462 A26 2.05718 0.00017 0.00000 0.03856 0.03880 2.09598 A27 1.52106 -0.00015 0.00000 0.00485 0.00495 1.52600 A28 2.04429 0.00026 0.00000 -0.02670 -0.02722 2.01706 A29 2.19982 0.00000 0.00000 0.00291 0.00268 2.20249 A30 1.37618 -0.00004 0.00000 -0.02329 -0.02284 1.35335 A31 2.11827 -0.00058 0.00000 -0.01398 -0.01376 2.10451 A32 2.28100 0.00012 0.00000 0.02257 0.02159 2.30259 A33 1.86736 0.00053 0.00000 0.00335 0.00330 1.87065 A34 1.48556 -0.00025 0.00000 0.01459 0.01475 1.50032 A35 1.53911 -0.00030 0.00000 0.01440 0.01488 1.55399 A36 1.78116 -0.00081 0.00000 -0.01445 -0.01442 1.76675 A37 2.20146 -0.00074 0.00000 -0.00643 -0.00636 2.19510 A38 2.33007 0.00077 0.00000 -0.00612 -0.00717 2.32289 A39 1.85910 0.00081 0.00000 0.00973 0.00971 1.86881 A40 1.23547 0.00039 0.00000 0.03108 0.03132 1.26679 A41 2.09450 -0.00033 0.00000 -0.00475 -0.00473 2.08977 A42 1.64546 -0.00095 0.00000 -0.02698 -0.02643 1.61903 A43 1.92493 0.00029 0.00000 0.00346 0.00398 1.92891 A44 1.86871 -0.00010 0.00000 0.00210 0.00241 1.87112 A45 1.97906 -0.00039 0.00000 -0.00140 -0.00285 1.97622 A46 1.86178 -0.00009 0.00000 -0.00678 -0.00700 1.85478 A47 1.92511 -0.00021 0.00000 -0.00656 -0.00636 1.91875 A48 1.89951 0.00053 0.00000 0.00922 0.00993 1.90944 A49 1.98074 -0.00027 0.00000 0.00682 0.00580 1.98655 A50 1.92435 -0.00012 0.00000 -0.00776 -0.00754 1.91681 A51 1.87965 0.00017 0.00000 -0.00568 -0.00532 1.87433 A52 1.91624 0.00016 0.00000 0.00685 0.00702 1.92326 A53 1.90852 0.00002 0.00000 -0.00729 -0.00680 1.90172 A54 1.84932 0.00006 0.00000 0.00678 0.00660 1.85591 A55 2.35444 -0.00031 0.00000 -0.00016 -0.00003 2.35441 A56 1.90415 0.00038 0.00000 -0.00147 -0.00206 1.90210 A57 2.02440 -0.00006 0.00000 0.00214 0.00226 2.02666 A58 2.35165 -0.00030 0.00000 0.00127 0.00131 2.35295 A59 1.90660 0.00036 0.00000 -0.00382 -0.00414 1.90246 A60 2.02482 -0.00006 0.00000 0.00290 0.00293 2.02775 A61 1.88609 -0.00207 0.00000 -0.00548 -0.00553 1.88056 D1 -1.19472 0.00048 0.00000 -0.01322 -0.01318 -1.20790 D2 -1.60120 0.00029 0.00000 -0.02712 -0.02676 -1.62796 D3 -2.93880 -0.00004 0.00000 -0.01941 -0.01955 -2.95836 D4 0.59284 -0.00013 0.00000 -0.01490 -0.01508 0.57776 D5 1.76957 0.00032 0.00000 0.00720 0.00722 1.77679 D6 1.36309 0.00013 0.00000 -0.00670 -0.00636 1.35673 D7 0.02549 -0.00020 0.00000 0.00101 0.00085 0.02634 D8 -2.72605 -0.00030 0.00000 0.00552 0.00532 -2.72073 D9 -0.03585 0.00008 0.00000 0.03312 0.03318 -0.00267 D10 2.94554 -0.00027 0.00000 0.02661 0.02647 2.97201 D11 -3.00087 0.00020 0.00000 0.01255 0.01266 -2.98822 D12 -0.01948 -0.00014 0.00000 0.00604 0.00595 -0.01353 D13 1.04631 0.00030 0.00000 0.00390 0.00405 1.05036 D14 1.17026 -0.00006 0.00000 -0.04523 -0.04572 1.12455 D15 3.08937 0.00058 0.00000 -0.03317 -0.03349 3.05588 D16 -1.06476 -0.00002 0.00000 0.00128 0.00184 -1.06292 D17 -0.94081 -0.00038 0.00000 -0.04784 -0.04792 -0.98873 D18 0.97830 0.00026 0.00000 -0.03578 -0.03570 0.94260 D19 -0.46985 -0.00020 0.00000 -0.05416 -0.05440 -0.52424 D20 -2.62771 -0.00012 0.00000 -0.06220 -0.06207 -2.68978 D21 1.64531 -0.00022 0.00000 -0.06301 -0.06303 1.58228 D22 1.22237 -0.00016 0.00000 -0.04533 -0.04574 1.17663 D23 -0.93550 -0.00008 0.00000 -0.05337 -0.05341 -0.98891 D24 -2.94566 -0.00018 0.00000 -0.05418 -0.05437 -3.00003 D25 1.24275 0.00004 0.00000 -0.01723 -0.01762 1.22513 D26 -0.91511 0.00012 0.00000 -0.02526 -0.02529 -0.94040 D27 -2.92528 0.00002 0.00000 -0.02607 -0.02625 -2.95153 D28 3.04531 -0.00044 0.00000 -0.05788 -0.05815 2.98715 D29 0.88744 -0.00036 0.00000 -0.06592 -0.06582 0.82161 D30 -1.12272 -0.00046 0.00000 -0.06673 -0.06678 -1.18951 D31 0.82361 0.00008 0.00000 -0.02777 -0.02795 0.79566 D32 -2.15676 0.00047 0.00000 -0.02167 -0.02167 -2.17843 D33 1.20491 -0.00113 0.00000 -0.01932 -0.02009 1.18482 D34 -1.77546 -0.00075 0.00000 -0.01323 -0.01381 -1.78927 D35 2.95940 -0.00045 0.00000 -0.00517 -0.00547 2.95393 D36 -0.02097 -0.00007 0.00000 0.00093 0.00082 -0.02015 D37 -0.61044 -0.00044 0.00000 0.00497 0.00528 -0.60516 D38 2.69237 -0.00005 0.00000 0.01107 0.01156 2.70394 D39 -1.10305 0.00018 0.00000 0.02074 0.02068 -1.08237 D40 0.21480 -0.00025 0.00000 -0.02077 -0.02120 0.19359 D41 -1.10812 -0.00008 0.00000 0.01035 0.01010 -1.09802 D42 -2.55734 0.00031 0.00000 -0.01168 -0.01172 -2.56906 D43 3.10636 0.00044 0.00000 0.02805 0.02793 3.13429 D44 -1.85898 0.00002 0.00000 -0.01347 -0.01396 -1.87294 D45 3.10129 0.00018 0.00000 0.01766 0.01735 3.11863 D46 1.65207 0.00058 0.00000 -0.00437 -0.00448 1.64760 D47 0.98093 0.00105 0.00000 0.04550 0.04520 1.02613 D48 2.29878 0.00062 0.00000 0.00399 0.00331 2.30209 D49 0.97586 0.00078 0.00000 0.03511 0.03461 1.01047 D50 -0.47336 0.00118 0.00000 0.01308 0.01279 -0.46057 D51 1.32603 -0.00108 0.00000 -0.05014 -0.04986 1.27617 D52 -2.85715 -0.00155 0.00000 -0.05300 -0.05269 -2.90984 D53 -2.86536 -0.00026 0.00000 -0.03806 -0.03784 -2.90320 D54 -0.76536 -0.00073 0.00000 -0.04091 -0.04067 -0.80603 D55 2.85071 -0.00018 0.00000 -0.08123 -0.08177 2.76894 D56 -1.41332 -0.00019 0.00000 -0.08630 -0.08666 -1.49997 D57 0.68196 0.00017 0.00000 -0.07423 -0.07436 0.60760 D58 1.54458 -0.00097 0.00000 -0.07505 -0.07469 1.46989 D59 -2.71945 -0.00097 0.00000 -0.08012 -0.07958 -2.79903 D60 -0.62418 -0.00062 0.00000 -0.06805 -0.06728 -0.69146 D61 1.10080 0.00052 0.00000 -0.06112 -0.06094 1.03986 D62 3.11996 0.00052 0.00000 -0.06619 -0.06583 3.05412 D63 -1.06796 0.00087 0.00000 -0.05412 -0.05354 -1.12149 D64 -0.69856 -0.00019 0.00000 -0.07493 -0.07492 -0.77348 D65 1.32060 -0.00020 0.00000 -0.08000 -0.07981 1.24079 D66 -2.86731 0.00015 0.00000 -0.06793 -0.06752 -2.93483 D67 -1.92648 0.00004 0.00000 0.04796 0.04811 -1.87837 D68 -0.22412 0.00055 0.00000 0.08645 0.08611 -0.13800 D69 1.74593 0.00056 0.00000 0.05128 0.05130 1.79723 D70 -0.11582 -0.00003 0.00000 0.04747 0.04741 -0.06840 D71 1.58655 0.00047 0.00000 0.08595 0.08542 1.67196 D72 -2.72659 0.00049 0.00000 0.05078 0.05060 -2.67599 D73 -2.00206 -0.00009 0.00000 0.05973 0.06040 -1.94166 D74 -0.29969 0.00042 0.00000 0.09821 0.09840 -0.20129 D75 1.67035 0.00043 0.00000 0.06304 0.06359 1.73394 D76 2.56446 -0.00027 0.00000 0.02658 0.02669 2.59115 D77 -2.01636 0.00023 0.00000 0.06507 0.06470 -1.95166 D78 -0.04631 0.00025 0.00000 0.02990 0.02988 -0.01643 D79 1.31213 -0.00061 0.00000 -0.09897 -0.09846 1.21367 D80 -1.85220 -0.00034 0.00000 -0.06861 -0.06799 -1.92018 D81 2.39828 -0.00062 0.00000 -0.08640 -0.08651 2.31177 D82 -0.76605 -0.00034 0.00000 -0.05604 -0.05603 -0.82208 D83 -0.36013 -0.00022 0.00000 -0.08859 -0.08876 -0.44889 D84 2.75873 0.00006 0.00000 -0.05823 -0.05829 2.70044 D85 -3.06657 -0.00016 0.00000 -0.07401 -0.07436 -3.14093 D86 0.05228 0.00011 0.00000 -0.04365 -0.04388 0.00840 D87 0.92749 -0.00028 0.00000 -0.10320 -0.10288 0.82461 D88 -2.23683 -0.00001 0.00000 -0.07285 -0.07240 -2.30924 D89 -1.15680 0.00114 0.00000 0.01630 0.01585 -1.14096 D90 2.00255 0.00112 0.00000 -0.00997 -0.01050 1.99205 D91 -3.13331 -0.00045 0.00000 0.01939 0.01970 -3.11361 D92 0.02604 -0.00047 0.00000 -0.00687 -0.00665 0.01939 D93 0.49999 0.00021 0.00000 0.02346 0.02364 0.52363 D94 -2.62384 0.00019 0.00000 -0.00281 -0.00271 -2.62655 D95 -0.72615 0.00028 0.00000 0.00257 0.00214 -0.72401 D96 2.43321 0.00025 0.00000 -0.02370 -0.02421 2.40900 D97 -0.14487 0.00023 0.00000 0.08861 0.08874 -0.05613 D98 2.01742 0.00000 0.00000 0.08864 0.08850 2.10592 D99 -2.24375 0.00018 0.00000 0.09651 0.09651 -2.14724 D100 -2.31353 0.00031 0.00000 0.09017 0.09050 -2.22303 D101 -0.15124 0.00008 0.00000 0.09020 0.09026 -0.06098 D102 1.87078 0.00025 0.00000 0.09807 0.09827 1.96905 D103 1.93280 0.00022 0.00000 0.09668 0.09680 2.02960 D104 -2.18810 -0.00001 0.00000 0.09671 0.09656 -2.09154 D105 -0.16608 0.00017 0.00000 0.10458 0.10457 -0.06151 D106 -0.03588 -0.00034 0.00000 0.03956 0.03969 0.00382 D107 3.08780 -0.00013 0.00000 0.06346 0.06372 -3.13167 D108 0.00662 0.00056 0.00000 -0.02023 -0.02065 -0.01403 D109 -3.12093 0.00054 0.00000 -0.04099 -0.04147 3.12078 Item Value Threshold Converged? Maximum Force 0.008740 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.253169 0.001800 NO RMS Displacement 0.045643 0.001200 NO Predicted change in Energy=-1.204237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136256 -0.688969 -0.737277 2 6 0 -1.178771 -1.292024 0.063286 3 6 0 -1.279374 1.419367 0.032637 4 6 0 -2.191840 0.708004 -0.758476 5 1 0 -2.732808 -1.280286 -1.447349 6 1 0 -2.822432 1.227975 -1.493263 7 6 0 0.421510 -0.590194 -1.233591 8 1 0 0.034533 -1.195261 -2.057449 9 6 0 0.421227 0.807842 -1.163610 10 1 0 0.087068 1.487363 -1.952729 11 1 0 -1.171742 2.509513 -0.088646 12 1 0 -0.970922 -2.374648 -0.005965 13 6 0 -0.861530 0.862587 1.346167 14 1 0 0.117015 1.310417 1.670591 15 1 0 -1.625901 1.190713 2.105485 16 6 0 -0.763993 -0.656773 1.350712 17 1 0 0.280324 -0.977795 1.615161 18 1 0 -1.434633 -1.064036 2.158397 19 6 0 1.566746 -1.071141 -0.413883 20 6 0 1.554127 1.201826 -0.279977 21 8 0 2.024496 -2.166921 -0.132320 22 8 0 1.991258 2.262299 0.137075 23 8 0 2.230011 0.040828 0.144587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386129 0.000000 3 C 2.402519 2.713430 0.000000 4 C 1.398239 2.387826 1.401603 0.000000 5 H 1.099879 2.167300 3.404550 2.172669 0.000000 6 H 2.171872 3.387456 2.178538 1.099058 2.510282 7 C 2.607346 2.176087 2.921417 2.956459 3.235992 8 H 2.590658 2.445197 3.595983 3.204136 2.835071 9 C 2.993814 2.911134 2.167259 2.646170 3.793247 10 H 3.340197 3.659461 2.411113 2.688320 3.983340 11 H 3.403131 3.804579 1.102140 2.175938 4.318053 12 H 2.175852 1.104568 3.806729 3.399949 2.525759 13 C 2.893612 2.527603 1.486594 2.494623 3.987145 14 H 3.856502 3.321926 2.155149 3.405009 4.955279 15 H 3.446007 3.245687 2.114016 2.958981 4.466958 16 C 2.498768 1.494340 2.512628 2.889643 3.477664 17 H 3.384855 2.153141 3.268552 3.819381 4.306906 18 H 3.002979 2.122955 3.272653 3.495946 3.838416 19 C 3.736692 2.795415 3.808203 4.172657 4.426959 20 C 4.171709 3.715622 2.858982 3.808555 5.089347 21 O 4.456699 3.326353 4.878958 5.141474 5.014715 22 O 5.148869 4.763165 3.379123 4.551500 6.113683 23 O 4.513821 3.660998 3.772094 4.562172 5.376726 6 7 8 9 10 6 H 0.000000 7 C 3.727778 0.000000 8 H 3.788486 1.092978 0.000000 9 C 3.287325 1.399786 2.227308 0.000000 10 H 2.956955 2.223792 2.685182 1.093673 0.000000 11 H 2.517949 3.668451 4.365391 2.566863 2.470668 12 H 4.314978 2.574919 2.571085 3.661483 4.452456 13 C 3.470016 3.226750 4.077042 2.819121 3.488968 14 H 4.319389 3.484152 4.492607 2.894447 3.627761 15 H 3.792632 4.302668 5.077394 3.876120 4.414902 16 C 3.984676 2.844024 3.541634 3.141919 4.029186 17 H 4.914755 2.878465 3.687245 3.306043 4.340990 18 H 4.529230 3.895559 4.466434 4.240739 5.072136 19 C 5.071082 1.488219 2.250421 2.324839 3.332181 20 C 4.541697 2.324551 3.348821 1.489797 2.243188 21 O 6.072083 2.503684 2.934314 3.533163 4.518994 22 O 5.186467 3.532641 4.538660 2.504441 2.931509 23 O 5.442339 2.359712 3.346193 2.360379 3.329174 11 12 13 14 15 11 H 0.000000 12 H 4.888987 0.000000 13 C 2.206193 3.509974 0.000000 14 H 2.488703 4.192154 1.123990 0.000000 15 H 2.599943 4.195118 1.126274 1.800339 0.000000 16 C 3.501911 2.198747 1.522494 2.179068 2.173884 17 H 4.144005 2.478884 2.182474 2.294703 2.928573 18 H 4.229488 2.572392 2.167957 2.878123 2.263465 19 C 4.519533 2.881890 3.568418 3.481174 4.653622 20 C 3.029359 4.386585 2.931693 2.425242 3.975315 21 O 5.664529 3.005269 4.437678 4.356702 5.441220 22 O 3.180666 5.504203 3.399926 2.602025 4.255206 23 O 4.209600 4.012875 3.417120 2.899189 4.476094 16 17 18 19 20 16 C 0.000000 17 H 1.124093 0.000000 18 H 1.126045 1.801005 0.000000 19 C 2.952599 2.404292 3.952841 0.000000 20 C 3.389279 3.156719 4.473531 2.276943 0.000000 21 O 3.500800 2.740410 4.292937 1.220470 3.404630 22 O 4.193483 3.950981 5.185265 3.405229 1.220499 23 O 3.302339 2.646028 4.325017 1.410065 1.408897 21 22 23 21 O 0.000000 22 O 4.437530 0.000000 23 O 2.234518 2.234277 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248367 0.863481 -0.595045 2 6 0 1.279677 1.379242 0.251704 3 6 0 1.456582 -1.318798 0.023688 4 6 0 2.343225 -0.526113 -0.717936 5 1 0 2.823168 1.521559 -1.263080 6 1 0 2.983260 -0.973176 -1.491511 7 6 0 -0.308890 0.727701 -1.085196 8 1 0 0.055266 1.401732 -1.864731 9 6 0 -0.268663 -0.671146 -1.116965 10 1 0 0.079200 -1.281828 -1.954926 11 1 0 1.378953 -2.399920 -0.175963 12 1 0 1.040882 2.457637 0.262263 13 6 0 1.032083 -0.870892 1.376146 14 1 0 0.068789 -1.368911 1.671775 15 1 0 1.810535 -1.231159 2.106019 16 6 0 0.891721 0.640722 1.491514 17 1 0 -0.159429 0.911680 1.783492 18 1 0 1.556046 1.007416 2.323491 19 6 0 -1.461675 1.114958 -0.227341 20 6 0 -1.383982 -1.160439 -0.258974 21 8 0 -1.948264 2.173882 0.135232 22 8 0 -1.788166 -2.260439 0.081985 23 8 0 -2.089487 -0.053110 0.251983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204964 0.8848410 0.6777728 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8642684016 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=899243. SCF Done: E(RAM1) = -0.498362908068E-01 A.U. after 16 cycles Convg = 0.2087D-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 -0.005496377 0.003722084 -0.001983297 2 6 0.005285733 -0.003778938 0.007889943 3 6 -0.007272780 -0.004006129 -0.005945118 4 6 0.005102736 0.004744137 0.004111104 5 1 0.000248795 0.000227660 -0.000340369 6 1 0.000204183 0.000127399 0.000035496 7 6 0.002129039 -0.009423265 -0.000567268 8 1 0.000213121 -0.000227744 0.000373338 9 6 0.001008396 0.010239847 -0.002804818 10 1 -0.000966911 0.000300304 0.000567466 11 1 0.000245867 -0.000302703 -0.000133260 12 1 -0.000716612 0.001206534 -0.001273827 13 6 0.000772675 -0.001693539 0.000666469 14 1 -0.000076471 0.000184759 -0.000077498 15 1 0.000030144 -0.000354008 0.000233943 16 6 -0.001379094 -0.000742272 -0.001572771 17 1 -0.000093143 0.000359696 0.000372019 18 1 0.000035691 -0.000243462 -0.000298329 19 6 0.000414159 -0.001065018 0.000598701 20 6 -0.000202353 0.001047141 0.000714638 21 8 0.000249412 0.000012329 -0.000400086 22 8 0.000626472 0.000007880 -0.000578362 23 8 -0.000362683 -0.000342692 0.000411884 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239847 RMS 0.002821746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007183978 RMS 0.001022383 Search for a saddle point. Step number 20 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 11 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04287 -0.00001 0.00189 0.00456 0.00700 Eigenvalues --- 0.00788 0.00912 0.01183 0.01249 0.01306 Eigenvalues --- 0.01607 0.01693 0.02126 0.02136 0.02184 Eigenvalues --- 0.02350 0.02408 0.02494 0.03149 0.03226 Eigenvalues --- 0.03311 0.03374 0.03511 0.03881 0.04214 Eigenvalues --- 0.04959 0.05473 0.05803 0.06306 0.06651 Eigenvalues --- 0.06736 0.09202 0.09403 0.09950 0.10163 Eigenvalues --- 0.10361 0.14056 0.14803 0.16062 0.20119 Eigenvalues --- 0.24181 0.24528 0.25751 0.27567 0.28347 Eigenvalues --- 0.29544 0.30260 0.32195 0.32266 0.32399 Eigenvalues --- 0.32952 0.34684 0.35925 0.36635 0.36710 Eigenvalues --- 0.37992 0.38733 0.41170 0.45041 0.56709 Eigenvalues --- 0.64278 1.18822 1.19445 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R19 R9 1 -0.44590 -0.39204 -0.25208 -0.22260 -0.22065 R5 D40 D8 D72 A16 1 -0.17240 0.13914 0.13071 0.12611 0.12132 RFO step: Lambda0=2.262336579D-05 Lambda=-1.66209000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04539121 RMS(Int)= 0.00119942 Iteration 2 RMS(Cart)= 0.00139386 RMS(Int)= 0.00038686 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00038686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61940 0.00584 0.00000 0.04561 0.04582 2.66523 R2 2.64229 0.00025 0.00000 -0.00645 -0.00593 2.63636 R3 2.07847 -0.00004 0.00000 -0.00264 -0.00264 2.07583 R4 4.11221 0.00086 0.00000 -0.03795 -0.03860 4.07361 R5 4.62075 0.00091 0.00000 -0.04950 -0.04925 4.57150 R6 2.08733 -0.00087 0.00000 -0.00791 -0.00707 2.08026 R7 2.82389 -0.00247 0.00000 -0.01440 -0.01432 2.80957 R8 2.64865 -0.00718 0.00000 -0.03789 -0.03762 2.61103 R9 5.52068 0.00219 0.00000 -0.01141 -0.01255 5.50813 R10 4.09553 0.00026 0.00000 0.01024 0.01068 4.10621 R11 2.08274 0.00083 0.00000 0.00499 0.00498 2.08772 R12 2.80925 0.00192 0.00000 0.00886 0.00887 2.81813 R13 2.07692 -0.00008 0.00000 0.00196 0.00196 2.07888 R14 2.06543 -0.00088 0.00000 -0.00299 -0.00286 2.06257 R15 2.64521 0.00675 0.00000 0.04379 0.04378 2.68899 R16 4.86589 -0.00028 0.00000 -0.07047 -0.07084 4.79505 R17 2.81233 0.00023 0.00000 -0.00157 -0.00160 2.81073 R18 2.06674 0.00007 0.00000 -0.00336 -0.00336 2.06338 R19 4.85067 -0.00114 0.00000 0.00461 0.00504 4.85571 R20 2.81531 0.00042 0.00000 -0.00377 -0.00385 2.81146 R21 2.12403 -0.00002 0.00000 0.00012 0.00012 2.12415 R22 2.12835 0.00003 0.00000 -0.00054 -0.00054 2.12781 R23 2.87710 -0.00029 0.00000 0.00165 0.00175 2.87885 R24 2.12423 -0.00010 0.00000 -0.00031 -0.00031 2.12392 R25 2.12792 -0.00015 0.00000 0.00101 0.00101 2.12892 R26 2.30635 -0.00001 0.00000 0.00034 0.00034 2.30669 R27 2.66464 0.00101 0.00000 -0.00320 -0.00302 2.66161 R28 2.30641 0.00003 0.00000 0.00051 0.00051 2.30692 R29 2.66243 0.00160 0.00000 0.00107 0.00122 2.66365 A1 2.06109 -0.00081 0.00000 -0.00368 -0.00418 2.05691 A2 2.11019 0.00060 0.00000 -0.00554 -0.00537 2.10482 A3 2.10109 0.00018 0.00000 0.00592 0.00596 2.10705 A4 1.59426 -0.00048 0.00000 0.01634 0.01649 1.61075 A5 1.39451 0.00024 0.00000 0.02939 0.02978 1.42428 A6 2.11787 0.00007 0.00000 -0.02552 -0.02468 2.09319 A7 2.09944 -0.00122 0.00000 -0.02147 -0.02209 2.07735 A8 1.74388 0.00078 0.00000 0.01657 0.01646 1.76034 A9 1.46162 -0.00067 0.00000 -0.04396 -0.04373 1.41789 A10 2.20516 0.00046 0.00000 0.02004 0.01980 2.22496 A11 2.00253 0.00116 0.00000 0.04025 0.03999 2.04252 A12 1.35438 0.00093 0.00000 0.01900 0.01948 1.37386 A13 1.62691 0.00147 0.00000 0.00914 0.00899 1.63590 A14 2.09841 -0.00074 0.00000 -0.01874 -0.01894 2.07947 A15 2.08475 -0.00009 0.00000 0.01985 0.01960 2.10435 A16 2.18442 0.00030 0.00000 0.01113 0.01104 2.19546 A17 1.53248 -0.00092 0.00000 -0.03190 -0.03233 1.50015 A18 1.73298 -0.00010 0.00000 -0.01545 -0.01555 1.71743 A19 2.02666 0.00067 0.00000 0.00291 0.00341 2.03008 A20 2.06308 0.00141 0.00000 0.00195 0.00159 2.06467 A21 2.10090 -0.00043 0.00000 0.00002 0.00020 2.10110 A22 2.10687 -0.00093 0.00000 -0.00050 -0.00037 2.10650 A23 1.08760 -0.00022 0.00000 0.00314 0.00319 1.09079 A24 1.86729 -0.00009 0.00000 0.01959 0.01914 1.88643 A25 1.70462 -0.00012 0.00000 0.01294 0.01283 1.71745 A26 2.09598 -0.00035 0.00000 0.01526 0.01582 2.11180 A27 1.52600 -0.00034 0.00000 0.00996 0.00992 1.53592 A28 2.01706 0.00035 0.00000 -0.01539 -0.01593 2.00114 A29 2.20249 -0.00019 0.00000 -0.01170 -0.01156 2.19094 A30 1.35335 -0.00017 0.00000 -0.03433 -0.03379 1.31956 A31 2.10451 0.00001 0.00000 0.00267 0.00261 2.10712 A32 2.30259 -0.00015 0.00000 0.03031 0.02862 2.33121 A33 1.87065 0.00013 0.00000 -0.00180 -0.00210 1.86855 A34 1.50032 0.00050 0.00000 0.03460 0.03480 1.53512 A35 1.55399 0.00023 0.00000 0.00414 0.00437 1.55836 A36 1.76675 0.00097 0.00000 0.02247 0.02221 1.78896 A37 2.19510 0.00081 0.00000 0.00241 0.00239 2.19749 A38 2.32289 -0.00114 0.00000 -0.02534 -0.02594 2.29696 A39 1.86881 -0.00086 0.00000 -0.01025 -0.01012 1.85870 A40 1.26679 -0.00015 0.00000 0.01413 0.01431 1.28110 A41 2.08977 0.00029 0.00000 0.01001 0.00990 2.09967 A42 1.61903 0.00109 0.00000 0.01251 0.01266 1.63169 A43 1.92891 -0.00013 0.00000 -0.00706 -0.00647 1.92244 A44 1.87112 -0.00020 0.00000 0.00807 0.00840 1.87952 A45 1.97622 0.00075 0.00000 0.00293 0.00140 1.97762 A46 1.85478 0.00012 0.00000 -0.00486 -0.00510 1.84968 A47 1.91875 -0.00007 0.00000 0.00123 0.00161 1.92036 A48 1.90944 -0.00051 0.00000 -0.00061 -0.00009 1.90935 A49 1.98655 -0.00017 0.00000 -0.00258 -0.00405 1.98250 A50 1.91681 0.00022 0.00000 0.01518 0.01554 1.93235 A51 1.87433 -0.00001 0.00000 -0.00827 -0.00773 1.86660 A52 1.92326 0.00000 0.00000 -0.00846 -0.00793 1.91533 A53 1.90172 0.00003 0.00000 0.00623 0.00660 1.90832 A54 1.85591 -0.00007 0.00000 -0.00213 -0.00234 1.85357 A55 2.35441 0.00033 0.00000 -0.00038 -0.00041 2.35400 A56 1.90210 -0.00073 0.00000 0.00029 0.00001 1.90211 A57 2.02666 0.00041 0.00000 -0.00008 -0.00014 2.02652 A58 2.35295 0.00037 0.00000 -0.00022 -0.00010 2.35285 A59 1.90246 -0.00037 0.00000 0.00529 0.00505 1.90751 A60 2.02775 0.00000 0.00000 -0.00504 -0.00493 2.02282 A61 1.88056 0.00183 0.00000 0.00683 0.00682 1.88738 D1 -1.20790 -0.00012 0.00000 0.01195 0.01227 -1.19563 D2 -1.62796 -0.00011 0.00000 0.00133 0.00174 -1.62622 D3 -2.95836 0.00056 0.00000 0.02664 0.02707 -2.93129 D4 0.57776 0.00031 0.00000 0.03790 0.03753 0.61529 D5 1.77679 -0.00039 0.00000 -0.01129 -0.01103 1.76576 D6 1.35673 -0.00038 0.00000 -0.02191 -0.02156 1.33517 D7 0.02634 0.00029 0.00000 0.00340 0.00377 0.03011 D8 -2.72073 0.00005 0.00000 0.01466 0.01423 -2.70650 D9 -0.00267 -0.00013 0.00000 -0.00672 -0.00657 -0.00924 D10 2.97201 0.00009 0.00000 0.00315 0.00317 2.97518 D11 -2.98822 0.00009 0.00000 0.01747 0.01782 -2.97039 D12 -0.01353 0.00031 0.00000 0.02733 0.02756 0.01403 D13 1.05036 -0.00186 0.00000 -0.01841 -0.01809 1.03227 D14 1.12455 -0.00145 0.00000 -0.05085 -0.05085 1.07370 D15 3.05588 -0.00138 0.00000 -0.04283 -0.04290 3.01298 D16 -1.06292 -0.00060 0.00000 -0.00220 -0.00161 -1.06453 D17 -0.98873 -0.00019 0.00000 -0.03464 -0.03437 -1.02310 D18 0.94260 -0.00013 0.00000 -0.02662 -0.02642 0.91618 D19 -0.52424 0.00044 0.00000 -0.08265 -0.08240 -0.60664 D20 -2.68978 0.00039 0.00000 -0.08141 -0.08103 -2.77082 D21 1.58228 0.00037 0.00000 -0.08221 -0.08199 1.50029 D22 1.17663 0.00004 0.00000 -0.05857 -0.05891 1.11772 D23 -0.98891 -0.00001 0.00000 -0.05733 -0.05754 -1.04645 D24 -3.00003 -0.00003 0.00000 -0.05812 -0.05850 -3.05853 D25 1.22513 0.00007 0.00000 -0.04413 -0.04422 1.18091 D26 -0.94040 0.00002 0.00000 -0.04289 -0.04285 -0.98326 D27 -2.95153 0.00000 0.00000 -0.04369 -0.04381 -2.99534 D28 2.98715 0.00040 0.00000 -0.05896 -0.05882 2.92833 D29 0.82161 0.00035 0.00000 -0.05772 -0.05745 0.76416 D30 -1.18951 0.00033 0.00000 -0.05851 -0.05841 -1.24792 D31 0.79566 -0.00023 0.00000 -0.01102 -0.01102 0.78463 D32 -2.17843 -0.00050 0.00000 -0.02097 -0.02085 -2.19928 D33 1.18482 0.00102 0.00000 0.01284 0.01277 1.19759 D34 -1.78927 0.00074 0.00000 0.00289 0.00295 -1.78633 D35 2.95393 0.00054 0.00000 0.01013 0.00988 2.96381 D36 -0.02015 0.00027 0.00000 0.00018 0.00005 -0.02010 D37 -0.60516 0.00028 0.00000 0.02176 0.02185 -0.58331 D38 2.70394 0.00000 0.00000 0.01181 0.01202 2.71596 D39 -1.08237 -0.00101 0.00000 0.00109 0.00123 -1.08114 D40 0.19359 -0.00052 0.00000 -0.01809 -0.01793 0.17566 D41 -1.09802 -0.00019 0.00000 0.01937 0.01930 -1.07872 D42 -2.56906 -0.00055 0.00000 -0.02539 -0.02514 -2.59420 D43 3.13429 -0.00077 0.00000 0.00974 0.00950 -3.13940 D44 -1.87294 -0.00028 0.00000 -0.00944 -0.00966 -1.88260 D45 3.11863 0.00005 0.00000 0.02802 0.02757 -3.13698 D46 1.64760 -0.00031 0.00000 -0.01674 -0.01687 1.63072 D47 1.02613 -0.00101 0.00000 0.02727 0.02689 1.05302 D48 2.30209 -0.00052 0.00000 0.00809 0.00773 2.30982 D49 1.01047 -0.00019 0.00000 0.04555 0.04497 1.05544 D50 -0.46057 -0.00055 0.00000 0.00079 0.00053 -0.46004 D51 1.27617 -0.00022 0.00000 -0.05065 -0.05027 1.22590 D52 -2.90984 0.00022 0.00000 -0.03733 -0.03670 -2.94654 D53 -2.90320 0.00001 0.00000 -0.03073 -0.03077 -2.93397 D54 -0.80603 0.00044 0.00000 -0.01741 -0.01720 -0.82323 D55 2.76894 0.00083 0.00000 -0.06859 -0.06897 2.69997 D56 -1.49997 0.00080 0.00000 -0.07351 -0.07372 -1.57369 D57 0.60760 0.00048 0.00000 -0.06695 -0.06716 0.54043 D58 1.46989 0.00029 0.00000 -0.06777 -0.06771 1.40218 D59 -2.79903 0.00025 0.00000 -0.07269 -0.07246 -2.87149 D60 -0.69146 -0.00007 0.00000 -0.06613 -0.06590 -0.75736 D61 1.03986 -0.00082 0.00000 -0.07518 -0.07504 0.96481 D62 3.05412 -0.00085 0.00000 -0.08010 -0.07979 2.97434 D63 -1.12149 -0.00117 0.00000 -0.07354 -0.07323 -1.19472 D64 -0.77348 0.00026 0.00000 -0.06271 -0.06269 -0.83617 D65 1.24079 0.00022 0.00000 -0.06763 -0.06744 1.17335 D66 -2.93483 -0.00010 0.00000 -0.06107 -0.06088 -2.99571 D67 -1.87837 0.00003 0.00000 0.05756 0.05730 -1.82107 D68 -0.13800 -0.00036 0.00000 0.06065 0.05990 -0.07810 D69 1.79723 -0.00042 0.00000 0.05097 0.05074 1.84797 D70 -0.06840 0.00025 0.00000 0.05771 0.05747 -0.01094 D71 1.67196 -0.00013 0.00000 0.06080 0.06007 1.73204 D72 -2.67599 -0.00020 0.00000 0.05112 0.05091 -2.62508 D73 -1.94166 0.00091 0.00000 0.09816 0.09931 -1.84235 D74 -0.20129 0.00053 0.00000 0.10125 0.10191 -0.09938 D75 1.73394 0.00046 0.00000 0.09157 0.09275 1.82669 D76 2.59115 0.00015 0.00000 0.03608 0.03609 2.62725 D77 -1.95166 -0.00023 0.00000 0.03917 0.03870 -1.91297 D78 -0.01643 -0.00030 0.00000 0.02949 0.02953 0.01310 D79 1.21367 0.00033 0.00000 -0.09254 -0.09228 1.12139 D80 -1.92018 0.00026 0.00000 -0.06172 -0.06137 -1.98156 D81 2.31177 0.00000 0.00000 -0.08155 -0.08168 2.23009 D82 -0.82208 -0.00007 0.00000 -0.05073 -0.05077 -0.87285 D83 -0.44889 0.00006 0.00000 -0.09180 -0.09197 -0.54086 D84 2.70044 -0.00002 0.00000 -0.06098 -0.06106 2.63938 D85 -3.14093 0.00022 0.00000 -0.06696 -0.06722 3.07503 D86 0.00840 0.00014 0.00000 -0.03614 -0.03631 -0.02791 D87 0.82461 0.00017 0.00000 -0.11118 -0.11052 0.71410 D88 -2.30924 0.00010 0.00000 -0.08036 -0.07961 -2.38885 D89 -1.14096 -0.00115 0.00000 -0.04237 -0.04269 -1.18364 D90 1.99205 -0.00122 0.00000 -0.03832 -0.03875 1.95330 D91 -3.11361 0.00041 0.00000 -0.01777 -0.01756 -3.13117 D92 0.01939 0.00034 0.00000 -0.01372 -0.01362 0.00577 D93 0.52363 -0.00023 0.00000 -0.02164 -0.02142 0.50221 D94 -2.62655 -0.00030 0.00000 -0.01759 -0.01749 -2.64404 D95 -0.72401 -0.00066 0.00000 -0.04396 -0.04424 -0.76825 D96 2.40900 -0.00072 0.00000 -0.03991 -0.04031 2.36869 D97 -0.05613 0.00031 0.00000 0.10155 0.10174 0.04561 D98 2.10592 0.00047 0.00000 0.11308 0.11307 2.21899 D99 -2.14724 0.00041 0.00000 0.10934 0.10955 -2.03769 D100 -2.22303 -0.00001 0.00000 0.10772 0.10797 -2.11506 D101 -0.06098 0.00016 0.00000 0.11926 0.11930 0.05832 D102 1.96905 0.00009 0.00000 0.11552 0.11578 2.08483 D103 2.02960 0.00018 0.00000 0.11325 0.11325 2.14285 D104 -2.09154 0.00035 0.00000 0.12478 0.12458 -1.96696 D105 -0.06151 0.00028 0.00000 0.12104 0.12106 0.05955 D106 0.00382 0.00008 0.00000 0.02731 0.02771 0.03153 D107 -3.13167 0.00002 0.00000 0.05163 0.05211 -3.07956 D108 -0.01403 -0.00028 0.00000 -0.00920 -0.00932 -0.02335 D109 3.12078 -0.00033 0.00000 -0.00598 -0.00620 3.11457 Item Value Threshold Converged? Maximum Force 0.007184 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.241032 0.001800 NO RMS Displacement 0.045397 0.001200 NO Predicted change in Energy=-1.143133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150888 -0.676985 -0.746042 2 6 0 -1.171539 -1.306393 0.050125 3 6 0 -1.288457 1.400271 0.043977 4 6 0 -2.195350 0.717406 -0.743631 5 1 0 -2.738646 -1.255997 -1.471268 6 1 0 -2.831897 1.255054 -1.461933 7 6 0 0.430079 -0.595228 -1.205237 8 1 0 0.066320 -1.215534 -2.026330 9 6 0 0.416791 0.827336 -1.174801 10 1 0 0.051538 1.481460 -1.969122 11 1 0 -1.195013 2.495263 -0.069091 12 1 0 -0.971578 -2.381872 -0.073066 13 6 0 -0.830076 0.828255 1.342679 14 1 0 0.182980 1.235876 1.609240 15 1 0 -1.531773 1.193386 2.144021 16 6 0 -0.798892 -0.694811 1.353031 17 1 0 0.214106 -1.051524 1.684408 18 1 0 -1.532554 -1.077787 2.117390 19 6 0 1.576233 -1.038920 -0.367533 20 6 0 1.569657 1.242601 -0.331069 21 8 0 2.009946 -2.120717 -0.004771 22 8 0 2.023875 2.313922 0.038030 23 8 0 2.253248 0.095627 0.120551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410377 0.000000 3 C 2.383885 2.709195 0.000000 4 C 1.395101 2.402915 1.381697 0.000000 5 H 1.098484 2.184720 3.384490 2.172313 0.000000 6 H 2.170034 3.406482 2.161263 1.100097 2.512799 7 C 2.622773 2.155660 2.914775 2.971357 3.247800 8 H 2.616330 2.419135 3.600559 3.239865 2.859644 9 C 3.006624 2.928486 2.172911 2.649768 3.792749 10 H 3.317453 3.653136 2.419658 2.670977 3.940388 11 H 3.381585 3.803598 1.104774 2.148594 4.291952 12 H 2.179520 1.100825 3.797198 3.398941 2.518946 13 C 2.893622 2.518733 1.491289 2.495787 3.988112 14 H 3.827967 3.275468 2.154577 3.385450 4.922891 15 H 3.497721 3.280711 2.124192 3.000905 4.530599 16 C 2.496862 1.486763 2.518465 2.887983 3.471922 17 H 3.411827 2.157742 3.310590 3.850970 4.326528 18 H 2.956725 2.110966 3.240278 3.442014 3.790103 19 C 3.763735 2.792173 3.784897 4.177436 4.459095 20 C 4.207074 3.762557 2.886925 3.823784 5.109258 21 O 4.466138 3.284507 4.824852 5.126926 5.044549 22 O 5.195088 4.828819 3.436035 4.578397 6.140350 23 O 4.554595 3.701322 3.775134 4.574216 5.411079 6 7 8 9 10 6 H 0.000000 7 C 3.758979 0.000000 8 H 3.849937 1.091464 0.000000 9 C 3.289279 1.422951 2.240815 0.000000 10 H 2.936443 2.244871 2.697642 1.091895 0.000000 11 H 2.481434 3.671905 4.380841 2.569531 2.488334 12 H 4.314739 2.537430 2.500563 3.666116 4.423475 13 C 3.472073 3.179020 4.041141 2.809339 3.488832 14 H 4.303714 3.366791 4.386387 2.823554 3.589188 15 H 3.833670 4.273820 5.074310 3.865938 4.416765 16 C 3.982349 2.839898 3.527014 3.191355 4.061538 17 H 4.949535 2.933411 3.717300 3.427283 4.448676 18 H 4.465646 3.889042 4.443623 4.274104 5.075301 19 C 5.088383 1.487374 2.250030 2.340705 3.352924 20 C 4.544523 2.332471 3.343106 1.487760 2.246099 21 O 6.079687 2.502842 2.946818 3.549384 4.546396 22 O 5.191301 3.542464 4.533284 2.502722 2.934581 23 O 5.450434 2.357741 3.333301 2.363453 3.336885 11 12 13 14 15 11 H 0.000000 12 H 4.882253 0.000000 13 C 2.214767 3.511306 0.000000 14 H 2.510323 4.153463 1.124052 0.000000 15 H 2.589625 4.244027 1.125988 1.796713 0.000000 16 C 3.515099 2.215795 1.523420 2.181116 2.174412 17 H 4.200009 2.502876 2.177306 2.288845 2.880791 18 H 4.202538 2.610255 2.174086 2.924775 2.271330 19 C 4.501037 2.895095 3.493064 3.320163 4.577205 20 C 3.046506 4.434100 2.954968 2.384893 3.968295 21 O 5.619891 2.993719 4.310195 4.148440 5.305126 22 O 3.225771 5.570957 3.471938 2.649486 4.281756 23 O 4.205321 4.071240 3.396650 2.793272 4.430112 16 17 18 19 20 16 C 0.000000 17 H 1.123930 0.000000 18 H 1.126577 1.799718 0.000000 19 C 2.952960 2.462928 3.980065 0.000000 20 C 3.492819 3.341059 4.582889 2.281822 0.000000 21 O 3.430220 2.687293 4.259176 1.220650 3.407672 22 O 4.330094 4.160775 5.336255 3.406819 1.220769 23 O 3.385167 2.814197 4.438081 1.408465 1.409541 21 22 23 21 O 0.000000 22 O 4.434867 0.000000 23 O 2.233177 2.231649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310286 0.693507 -0.656403 2 6 0 1.353514 1.343507 0.150598 3 6 0 1.392643 -1.365230 0.119771 4 6 0 2.314709 -0.701550 -0.666621 5 1 0 2.910690 1.261964 -1.379616 6 1 0 2.931858 -1.250710 -1.393095 7 6 0 -0.274290 0.689912 -1.102374 8 1 0 0.102903 1.306932 -1.919874 9 6 0 -0.301692 -0.732665 -1.084650 10 1 0 0.040544 -1.389785 -1.886711 11 1 0 1.267222 -2.456028 -0.002515 12 1 0 1.183882 2.425345 0.038047 13 6 0 0.957553 -0.792069 1.425958 14 1 0 -0.065405 -1.172877 1.694349 15 1 0 1.652587 -1.184388 2.220227 16 6 0 0.970162 0.731109 1.450010 17 1 0 -0.030461 1.113701 1.790004 18 1 0 1.718434 1.085978 2.213772 19 6 0 -1.402914 1.158687 -0.254589 20 6 0 -1.461655 -1.122322 -0.238433 21 8 0 -1.803521 2.249148 0.120104 22 8 0 -1.944540 -2.183476 0.123579 23 8 0 -2.109706 0.039646 0.227042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220560 0.8784525 0.6734886 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3555768670 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=899243. SCF Done: E(RAM1) = -0.494308240200E-01 A.U. after 16 cycles Convg = 0.2906D-08 -V/T = 0.9990 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 0.008999166 -0.005163442 0.005977071 2 6 -0.007381180 0.008524121 -0.012219334 3 6 0.013558983 0.010412316 0.008050127 4 6 -0.010652283 -0.010973508 -0.007631808 5 1 -0.000241714 -0.000291665 0.000335164 6 1 -0.000305643 -0.000325050 -0.000296925 7 6 -0.002417094 0.007904808 0.002319075 8 1 0.000460138 -0.000214858 -0.000881166 9 6 -0.001099001 -0.010391128 0.001216163 10 1 0.000011454 -0.000296369 -0.000291338 11 1 0.001632825 -0.000778922 0.001692242 12 1 -0.000098823 -0.000618816 0.001365383 13 6 -0.001034053 0.000105394 -0.000660171 14 1 -0.000123802 0.000050093 0.000176105 15 1 -0.000357448 -0.000500279 -0.000374443 16 6 -0.000059848 0.000687760 0.001976596 17 1 0.000246910 -0.000394262 -0.000879637 18 1 0.000078461 0.000471621 0.000386873 19 6 -0.001527511 0.001590785 0.000578130 20 6 -0.000860345 0.000484039 -0.000390782 21 8 0.001089037 -0.000327910 -0.001319833 22 8 0.000238929 0.000032925 -0.000467413 23 8 -0.000157159 0.000012346 0.001339920 ------------------------------------------------------------------- Cartesian Forces: Max 0.013558983 RMS 0.004311817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014046927 RMS 0.001589622 Search for a saddle point. Step number 21 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 10 11 12 13 14 15 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04507 -0.00525 0.00171 0.00507 0.00653 Eigenvalues --- 0.00791 0.00899 0.01181 0.01245 0.01297 Eigenvalues --- 0.01608 0.01701 0.02122 0.02143 0.02183 Eigenvalues --- 0.02357 0.02423 0.02487 0.03156 0.03235 Eigenvalues --- 0.03316 0.03375 0.03517 0.03896 0.04240 Eigenvalues --- 0.05080 0.05481 0.05852 0.06313 0.06652 Eigenvalues --- 0.06739 0.09263 0.09472 0.09931 0.10151 Eigenvalues --- 0.10399 0.14081 0.14826 0.16143 0.20307 Eigenvalues --- 0.24198 0.24503 0.25803 0.27595 0.28706 Eigenvalues --- 0.29792 0.30717 0.32195 0.32284 0.32811 Eigenvalues --- 0.32962 0.34769 0.35938 0.36643 0.36743 Eigenvalues --- 0.38095 0.38929 0.41175 0.45051 0.56765 Eigenvalues --- 0.64358 1.18822 1.19450 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42272 -0.41759 -0.29642 -0.21010 -0.20260 R5 D40 D8 D44 D72 1 -0.20206 0.14428 0.12822 0.12702 0.12468 RFO step: Lambda0=1.715720403D-04 Lambda=-5.46039612D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.03114767 RMS(Int)= 0.00075239 Iteration 2 RMS(Cart)= 0.00078588 RMS(Int)= 0.00028146 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00028146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66523 -0.01066 0.00000 -0.05242 -0.05257 2.61265 R2 2.63636 -0.00196 0.00000 0.00196 0.00194 2.63830 R3 2.07583 0.00006 0.00000 0.00308 0.00308 2.07891 R4 4.07361 -0.00099 0.00000 -0.06867 -0.06859 4.00502 R5 4.57150 -0.00089 0.00000 -0.08634 -0.08665 4.48485 R6 2.08026 0.00050 0.00000 0.00772 0.00793 2.08819 R7 2.80957 0.00200 0.00000 0.00982 0.00980 2.81937 R8 2.61103 0.01405 0.00000 0.05359 0.05373 2.66476 R9 5.50813 -0.00248 0.00000 0.07061 0.07065 5.57878 R10 4.10621 -0.00083 0.00000 0.13671 0.13638 4.24259 R11 2.08772 -0.00132 0.00000 -0.01116 -0.01133 2.07639 R12 2.81813 -0.00210 0.00000 -0.01111 -0.01091 2.80722 R13 2.07888 0.00021 0.00000 -0.00157 -0.00157 2.07731 R14 2.06257 0.00128 0.00000 0.00689 0.00707 2.06964 R15 2.68899 -0.00664 0.00000 -0.04078 -0.04090 2.64809 R16 4.79505 0.00005 0.00000 -0.12691 -0.12703 4.66802 R17 2.81073 -0.00020 0.00000 0.00684 0.00677 2.81750 R18 2.06338 0.00003 0.00000 0.00028 0.00028 2.06366 R19 4.85571 0.00041 0.00000 0.10481 0.10516 4.96087 R20 2.81146 -0.00049 0.00000 -0.00416 -0.00406 2.80740 R21 2.12415 -0.00005 0.00000 0.00209 0.00209 2.12624 R22 2.12781 -0.00021 0.00000 -0.00046 -0.00046 2.12735 R23 2.87885 -0.00086 0.00000 -0.00304 -0.00282 2.87602 R24 2.12392 0.00009 0.00000 -0.00121 -0.00121 2.12271 R25 2.12892 0.00005 0.00000 0.00047 0.00047 2.12939 R26 2.30669 0.00029 0.00000 0.00013 0.00013 2.30682 R27 2.66161 -0.00050 0.00000 -0.00198 -0.00206 2.65955 R28 2.30692 -0.00002 0.00000 -0.00012 -0.00012 2.30680 R29 2.66365 -0.00088 0.00000 0.00432 0.00433 2.66798 A1 2.05691 0.00233 0.00000 0.00048 0.00034 2.05726 A2 2.10482 -0.00138 0.00000 0.00573 0.00575 2.11058 A3 2.10705 -0.00088 0.00000 -0.00828 -0.00823 2.09882 A4 1.61075 0.00116 0.00000 0.01066 0.01074 1.62149 A5 1.42428 0.00005 0.00000 -0.00442 -0.00467 1.41961 A6 2.09319 -0.00060 0.00000 0.01690 0.01632 2.10950 A7 2.07735 0.00185 0.00000 0.00065 -0.00005 2.07731 A8 1.76034 -0.00081 0.00000 0.03448 0.03421 1.79455 A9 1.41789 0.00073 0.00000 -0.02921 -0.02871 1.38919 A10 2.22496 -0.00040 0.00000 0.04649 0.04645 2.27141 A11 2.04252 -0.00153 0.00000 -0.01922 -0.01791 2.02461 A12 1.37386 -0.00166 0.00000 -0.02676 -0.02651 1.34734 A13 1.63590 -0.00183 0.00000 -0.02418 -0.02435 1.61155 A14 2.07947 0.00205 0.00000 0.01513 0.01418 2.09365 A15 2.10435 -0.00121 0.00000 -0.00572 -0.00699 2.09735 A16 2.19546 -0.00022 0.00000 -0.02086 -0.02060 2.17485 A17 1.50015 0.00101 0.00000 -0.02133 -0.02186 1.47829 A18 1.71743 0.00043 0.00000 -0.03530 -0.03544 1.68199 A19 2.03008 -0.00068 0.00000 0.01691 0.01665 2.04673 A20 2.06467 -0.00285 0.00000 0.00231 0.00240 2.06707 A21 2.10110 0.00085 0.00000 0.00043 0.00026 2.10136 A22 2.10650 0.00193 0.00000 -0.00614 -0.00632 2.10018 A23 1.09079 0.00010 0.00000 -0.00549 -0.00567 1.08512 A24 1.88643 -0.00006 0.00000 0.01842 0.01822 1.90465 A25 1.71745 0.00060 0.00000 -0.01558 -0.01525 1.70220 A26 2.11180 0.00059 0.00000 -0.01224 -0.01264 2.09917 A27 1.53592 0.00019 0.00000 0.01129 0.01110 1.54702 A28 2.00114 -0.00056 0.00000 0.00016 0.00017 2.00131 A29 2.19094 0.00016 0.00000 0.00757 0.00769 2.19862 A30 1.31956 0.00026 0.00000 -0.00978 -0.00956 1.30999 A31 2.10712 0.00007 0.00000 -0.00152 -0.00189 2.10523 A32 2.33121 -0.00001 0.00000 0.03422 0.03361 2.36482 A33 1.86855 -0.00030 0.00000 0.00019 0.00040 1.86895 A34 1.53512 -0.00011 0.00000 -0.03825 -0.03816 1.49696 A35 1.55836 -0.00014 0.00000 -0.03709 -0.03686 1.52150 A36 1.78896 -0.00126 0.00000 0.00574 0.00598 1.79494 A37 2.19749 -0.00107 0.00000 0.01805 0.01764 2.21513 A38 2.29696 0.00111 0.00000 -0.02393 -0.02395 2.27301 A39 1.85870 0.00136 0.00000 0.01116 0.01094 1.86964 A40 1.28110 0.00050 0.00000 -0.03511 -0.03510 1.24600 A41 2.09967 -0.00046 0.00000 -0.00523 -0.00582 2.09385 A42 1.63169 -0.00170 0.00000 0.01315 0.01334 1.64503 A43 1.92244 -0.00009 0.00000 -0.00591 -0.00567 1.91677 A44 1.87952 0.00067 0.00000 0.00926 0.00938 1.88889 A45 1.97762 -0.00091 0.00000 0.00253 0.00191 1.97953 A46 1.84968 -0.00004 0.00000 -0.00330 -0.00339 1.84629 A47 1.92036 0.00034 0.00000 -0.00238 -0.00226 1.91810 A48 1.90935 0.00009 0.00000 -0.00030 -0.00009 1.90926 A49 1.98250 0.00062 0.00000 0.00009 -0.00080 1.98170 A50 1.93235 -0.00052 0.00000 -0.00345 -0.00323 1.92912 A51 1.86660 -0.00004 0.00000 -0.00372 -0.00346 1.86315 A52 1.91533 -0.00019 0.00000 0.00918 0.00949 1.92482 A53 1.90832 -0.00014 0.00000 -0.00806 -0.00783 1.90049 A54 1.85357 0.00025 0.00000 0.00585 0.00572 1.85930 A55 2.35400 -0.00042 0.00000 -0.00338 -0.00334 2.35065 A56 1.90211 0.00080 0.00000 -0.00032 -0.00042 1.90168 A57 2.02652 -0.00037 0.00000 0.00341 0.00344 2.02996 A58 2.35285 -0.00008 0.00000 0.00433 0.00425 2.35710 A59 1.90751 -0.00002 0.00000 -0.00401 -0.00387 1.90364 A60 2.02282 0.00010 0.00000 -0.00030 -0.00037 2.02245 A61 1.88738 -0.00183 0.00000 -0.00713 -0.00717 1.88021 D1 -1.19563 0.00007 0.00000 -0.03653 -0.03655 -1.23218 D2 -1.62622 0.00011 0.00000 -0.04230 -0.04233 -1.66855 D3 -2.93129 -0.00098 0.00000 0.00064 0.00072 -2.93057 D4 0.61529 0.00013 0.00000 0.00968 0.00944 0.62472 D5 1.76576 0.00039 0.00000 -0.05029 -0.05028 1.71548 D6 1.33517 0.00043 0.00000 -0.05606 -0.05606 1.27912 D7 0.03011 -0.00066 0.00000 -0.01311 -0.01301 0.01710 D8 -2.70650 0.00045 0.00000 -0.00407 -0.00430 -2.71080 D9 -0.00924 0.00023 0.00000 0.01443 0.01447 0.00523 D10 2.97518 -0.00006 0.00000 -0.01047 -0.01037 2.96481 D11 -2.97039 -0.00004 0.00000 0.02668 0.02660 -2.94380 D12 0.01403 -0.00032 0.00000 0.00179 0.00176 0.01578 D13 1.03227 0.00291 0.00000 0.02080 0.02074 1.05302 D14 1.07370 0.00207 0.00000 0.03008 0.02996 1.10365 D15 3.01298 0.00197 0.00000 0.02919 0.02917 3.04215 D16 -1.06453 0.00085 0.00000 0.01208 0.01189 -1.05264 D17 -1.02310 0.00001 0.00000 0.02136 0.02110 -1.00200 D18 0.91618 -0.00009 0.00000 0.02047 0.02032 0.93650 D19 -0.60664 -0.00137 0.00000 -0.06953 -0.06954 -0.67618 D20 -2.77082 -0.00117 0.00000 -0.07906 -0.07897 -2.84979 D21 1.50029 -0.00118 0.00000 -0.08213 -0.08216 1.41813 D22 1.11772 0.00004 0.00000 -0.03642 -0.03635 1.08137 D23 -1.04645 0.00023 0.00000 -0.04594 -0.04578 -1.09223 D24 -3.05853 0.00022 0.00000 -0.04902 -0.04897 -3.10750 D25 1.18091 0.00008 0.00000 -0.04114 -0.04129 1.13963 D26 -0.98326 0.00027 0.00000 -0.05066 -0.05072 -1.03398 D27 -2.99534 0.00026 0.00000 -0.05374 -0.05391 -3.04925 D28 2.92833 -0.00047 0.00000 -0.06889 -0.06888 2.85945 D29 0.76416 -0.00028 0.00000 -0.07841 -0.07832 0.68585 D30 -1.24792 -0.00029 0.00000 -0.08149 -0.08150 -1.32942 D31 0.78463 0.00026 0.00000 -0.02248 -0.02244 0.76219 D32 -2.19928 0.00065 0.00000 0.00188 0.00177 -2.19751 D33 1.19759 -0.00114 0.00000 -0.03898 -0.03855 1.15904 D34 -1.78633 -0.00075 0.00000 -0.01462 -0.01434 -1.80067 D35 2.96381 -0.00059 0.00000 -0.05882 -0.05882 2.90499 D36 -0.02010 -0.00020 0.00000 -0.03447 -0.03462 -0.05472 D37 -0.58331 -0.00028 0.00000 0.01862 0.01880 -0.56451 D38 2.71596 0.00011 0.00000 0.04298 0.04301 2.75897 D39 -1.08114 0.00211 0.00000 0.00812 0.00831 -1.07283 D40 0.17566 0.00131 0.00000 -0.00840 -0.00836 0.16730 D41 -1.07872 0.00101 0.00000 -0.00688 -0.00691 -1.08563 D42 -2.59420 0.00101 0.00000 0.03006 0.03003 -2.56418 D43 -3.13940 0.00077 0.00000 0.01159 0.01173 -3.12767 D44 -1.88260 -0.00003 0.00000 -0.00493 -0.00495 -1.88755 D45 -3.13698 -0.00033 0.00000 -0.00342 -0.00350 -3.14048 D46 1.63072 -0.00033 0.00000 0.03353 0.03344 1.66416 D47 1.05302 0.00091 0.00000 0.01377 0.01380 1.06683 D48 2.30982 0.00011 0.00000 -0.00275 -0.00287 2.30695 D49 1.05544 -0.00018 0.00000 -0.00124 -0.00142 1.05402 D50 -0.46004 -0.00019 0.00000 0.03571 0.03552 -0.42452 D51 1.22590 0.00077 0.00000 0.03183 0.03180 1.25770 D52 -2.94654 0.00012 0.00000 0.01781 0.01743 -2.92911 D53 -2.93397 -0.00079 0.00000 0.01489 0.01523 -2.91874 D54 -0.82323 -0.00144 0.00000 0.00086 0.00086 -0.82236 D55 2.69997 -0.00111 0.00000 -0.08302 -0.08289 2.61707 D56 -1.57369 -0.00084 0.00000 -0.08490 -0.08472 -1.65842 D57 0.54043 -0.00084 0.00000 -0.07724 -0.07701 0.46342 D58 1.40218 -0.00008 0.00000 -0.03915 -0.03929 1.36289 D59 -2.87149 0.00019 0.00000 -0.04103 -0.04111 -2.91260 D60 -0.75736 0.00020 0.00000 -0.03337 -0.03341 -0.79077 D61 0.96481 0.00109 0.00000 -0.03089 -0.03110 0.93372 D62 2.97434 0.00136 0.00000 -0.03277 -0.03293 2.94141 D63 -1.19472 0.00136 0.00000 -0.02511 -0.02522 -1.21994 D64 -0.83617 -0.00020 0.00000 -0.00788 -0.00766 -0.84384 D65 1.17335 0.00007 0.00000 -0.00976 -0.00949 1.16386 D66 -2.99571 0.00008 0.00000 -0.00210 -0.00178 -2.99749 D67 -1.82107 0.00048 0.00000 0.03948 0.04024 -1.78083 D68 -0.07810 0.00117 0.00000 -0.01965 -0.01887 -0.09696 D69 1.84797 0.00080 0.00000 -0.00377 -0.00340 1.84458 D70 -0.01094 0.00010 0.00000 0.03795 0.03832 0.02738 D71 1.73204 0.00078 0.00000 -0.02118 -0.02079 1.71125 D72 -2.62508 0.00042 0.00000 -0.00530 -0.00532 -2.63040 D73 -1.84235 -0.00053 0.00000 0.01172 0.01109 -1.83126 D74 -0.09938 0.00015 0.00000 -0.04741 -0.04802 -0.14740 D75 1.82669 -0.00021 0.00000 -0.03153 -0.03255 1.79414 D76 2.62725 -0.00005 0.00000 0.04949 0.04990 2.67715 D77 -1.91297 0.00064 0.00000 -0.00964 -0.00921 -1.92217 D78 0.01310 0.00028 0.00000 0.00624 0.00626 0.01937 D79 1.12139 0.00031 0.00000 -0.02928 -0.02928 1.09211 D80 -1.98156 0.00000 0.00000 -0.01943 -0.01938 -2.00094 D81 2.23009 0.00072 0.00000 -0.04220 -0.04231 2.18779 D82 -0.87285 0.00041 0.00000 -0.03234 -0.03241 -0.90526 D83 -0.54086 0.00030 0.00000 -0.00135 -0.00128 -0.54214 D84 2.63938 -0.00001 0.00000 0.00851 0.00862 2.64801 D85 3.07503 0.00040 0.00000 -0.01535 -0.01539 3.05964 D86 -0.02791 0.00008 0.00000 -0.00549 -0.00549 -0.03340 D87 0.71410 0.00053 0.00000 -0.03697 -0.03687 0.67723 D88 -2.38885 0.00021 0.00000 -0.02711 -0.02697 -2.41581 D89 -1.18364 0.00081 0.00000 -0.01635 -0.01652 -1.20016 D90 1.95330 0.00107 0.00000 -0.01125 -0.01136 1.94193 D91 -3.13117 -0.00083 0.00000 -0.01023 -0.01032 -3.14149 D92 0.00577 -0.00056 0.00000 -0.00513 -0.00516 0.00061 D93 0.50221 -0.00026 0.00000 -0.05864 -0.05840 0.44381 D94 -2.64404 0.00000 0.00000 -0.05353 -0.05324 -2.69728 D95 -0.76825 0.00011 0.00000 -0.02617 -0.02614 -0.79439 D96 2.36869 0.00037 0.00000 -0.02107 -0.02099 2.34770 D97 0.04561 -0.00050 0.00000 0.08310 0.08318 0.12879 D98 2.21899 -0.00087 0.00000 0.08575 0.08572 2.30471 D99 -2.03769 -0.00076 0.00000 0.09340 0.09348 -1.94421 D100 -2.11506 0.00001 0.00000 0.09081 0.09093 -2.02414 D101 0.05832 -0.00036 0.00000 0.09346 0.09347 0.15179 D102 2.08483 -0.00025 0.00000 0.10111 0.10123 2.18605 D103 2.14285 -0.00019 0.00000 0.09633 0.09634 2.23919 D104 -1.96696 -0.00056 0.00000 0.09898 0.09889 -1.86807 D105 0.05955 -0.00044 0.00000 0.10662 0.10665 0.16620 D106 0.03153 -0.00047 0.00000 0.00208 0.00204 0.03357 D107 -3.07956 -0.00071 0.00000 0.01001 0.01004 -3.06952 D108 -0.02335 0.00065 0.00000 0.00179 0.00177 -0.02158 D109 3.11457 0.00086 0.00000 0.00583 0.00584 3.12041 Item Value Threshold Converged? Maximum Force 0.014047 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.159081 0.001800 NO RMS Displacement 0.031105 0.001200 NO Predicted change in Energy=-2.042178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123177 -0.697316 -0.751070 2 6 0 -1.146048 -1.285913 0.030105 3 6 0 -1.326322 1.421642 0.078087 4 6 0 -2.225047 0.694930 -0.729779 5 1 0 -2.675202 -1.282038 -1.501817 6 1 0 -2.868341 1.216714 -1.452484 7 6 0 0.421796 -0.579325 -1.208563 8 1 0 0.040111 -1.203136 -2.023828 9 6 0 0.433490 0.821647 -1.180265 10 1 0 0.046778 1.496471 -1.946833 11 1 0 -1.229811 2.508720 -0.049432 12 1 0 -0.887396 -2.353027 -0.094142 13 6 0 -0.826295 0.838452 1.349552 14 1 0 0.206635 1.227651 1.567642 15 1 0 -1.477668 1.211856 2.188351 16 6 0 -0.818286 -0.683444 1.355062 17 1 0 0.169551 -1.066315 1.728379 18 1 0 -1.598939 -1.049743 2.080420 19 6 0 1.560829 -1.043937 -0.366129 20 6 0 1.591704 1.232609 -0.345588 21 8 0 1.963501 -2.134127 0.007362 22 8 0 2.065615 2.300276 0.008847 23 8 0 2.260633 0.078039 0.115684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382556 0.000000 3 C 2.410905 2.713974 0.000000 4 C 1.396130 2.380210 1.410130 0.000000 5 H 1.100114 2.164511 3.409613 2.169581 0.000000 6 H 2.170429 3.380459 2.182308 1.099267 2.506690 7 C 2.588457 2.119363 2.952162 2.976364 3.189232 8 H 2.560388 2.373282 3.629690 3.226168 2.766161 9 C 3.004664 2.898577 2.245080 2.699410 3.767340 10 H 3.309269 3.615630 2.447715 2.699052 3.915013 11 H 3.401333 3.796391 1.098778 2.177890 4.309109 12 H 2.167969 1.105021 3.804004 3.388715 2.514918 13 C 2.907421 2.521132 1.485516 2.510124 4.005650 14 H 3.809193 3.242187 2.146244 3.387479 4.901540 15 H 3.563961 3.317657 2.126060 3.056350 4.612042 16 C 2.477645 1.491948 2.513991 2.868005 3.459509 17 H 3.397121 2.159435 3.339315 3.857282 4.309677 18 H 2.901097 2.112979 3.192397 3.366469 3.747629 19 C 3.720246 2.746405 3.822571 4.181956 4.392088 20 C 4.205874 3.738902 2.954676 3.873538 5.085942 21 O 4.397793 3.223241 4.844733 5.107923 4.951893 22 O 5.206632 4.814144 3.504573 4.640311 6.131103 23 O 4.535442 3.670581 3.830527 4.606158 5.369226 6 7 8 9 10 6 H 0.000000 7 C 3.756362 0.000000 8 H 3.826382 1.095208 0.000000 9 C 3.336506 1.401307 2.228473 0.000000 10 H 2.969944 2.234863 2.700713 1.092044 0.000000 11 H 2.514481 3.688823 4.391903 2.625179 2.500892 12 H 4.302591 2.470210 2.430269 3.605962 4.373075 13 C 3.487755 3.179902 4.037132 2.826184 3.472953 14 H 4.310076 3.319454 4.339944 2.786987 3.528364 15 H 3.897394 4.284311 5.087071 3.892604 4.416412 16 C 3.961772 2.849704 3.524744 3.203142 4.050046 17 H 4.955693 2.987710 3.756931 3.477682 4.482201 18 H 4.385159 3.888711 4.422089 4.273750 5.040869 19 C 5.090016 1.490958 2.255193 2.326825 3.353304 20 C 4.595376 2.323041 3.340177 1.485609 2.240626 21 O 6.058546 2.504543 2.948204 3.533835 4.546861 22 O 5.258661 3.532185 4.528612 2.502830 2.923438 23 O 5.482893 2.359466 3.339107 2.360273 3.341718 11 12 13 14 15 11 H 0.000000 12 H 4.873995 0.000000 13 C 2.215801 3.503359 0.000000 14 H 2.513850 4.096302 1.125160 0.000000 15 H 2.598262 4.273943 1.125745 1.795106 0.000000 16 C 3.511675 2.211894 1.521926 2.178976 2.172859 17 H 4.230803 2.468674 2.182511 2.299889 2.848678 18 H 4.163554 2.633166 2.167124 2.951197 2.267418 19 C 4.528723 2.789535 3.490746 3.276190 4.565789 20 C 3.110806 4.366458 2.979191 2.361967 3.980242 21 O 5.635290 2.861090 4.291930 4.101537 5.271998 22 O 3.302526 5.512179 3.506788 2.652579 4.299972 23 O 4.256603 3.982989 3.410247 2.765629 4.422261 16 17 18 19 20 16 C 0.000000 17 H 1.123289 0.000000 18 H 1.126827 1.803265 0.000000 19 C 2.958486 2.514581 3.996219 0.000000 20 C 3.517317 3.407185 4.612467 2.276848 0.000000 21 O 3.414545 2.705620 4.261976 1.220719 3.405543 22 O 4.362541 4.229158 5.379870 3.402818 1.220707 23 O 3.405240 2.878012 4.475308 1.407373 1.411833 21 22 23 21 O 0.000000 22 O 4.435579 0.000000 23 O 2.234658 2.233335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282307 0.702506 -0.670923 2 6 0 1.334298 1.314118 0.128247 3 6 0 1.422996 -1.398373 0.141699 4 6 0 2.337045 -0.692546 -0.667492 5 1 0 2.845673 1.277459 -1.420789 6 1 0 2.954337 -1.226816 -1.403626 7 6 0 -0.270035 0.676370 -1.101019 8 1 0 0.123727 1.296949 -1.913000 9 6 0 -0.329009 -0.723648 -1.089403 10 1 0 0.026188 -1.401632 -1.868333 11 1 0 1.288226 -2.479901 0.002243 12 1 0 1.110712 2.390829 0.019743 13 6 0 0.956938 -0.814376 1.425637 14 1 0 -0.086183 -1.171070 1.650696 15 1 0 1.604340 -1.219959 2.252483 16 6 0 1.000697 0.706734 1.449497 17 1 0 0.030559 1.118163 1.838518 18 1 0 1.801192 1.037404 2.170333 19 6 0 -1.383390 1.168797 -0.240256 20 6 0 -1.491363 -1.105481 -0.246686 21 8 0 -1.744703 2.267283 0.150814 22 8 0 -1.997386 -2.160804 0.100244 23 8 0 -2.115621 0.065267 0.235934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228335 0.8754302 0.6726781 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2927465776 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=899243. SCF Done: E(RAM1) = -0.482894556990E-01 A.U. after 15 cycles Convg = 0.4203D-08 -V/T = 0.9990 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 -0.007948964 0.004606532 -0.007333786 2 6 0.005350454 -0.009833484 0.011128839 3 6 -0.013491371 -0.014683082 -0.014353365 4 6 0.013205635 0.016552333 0.011344955 5 1 -0.000759474 0.000108341 0.000162065 6 1 0.000068127 0.000129222 0.000603828 7 6 0.003869952 -0.003945719 -0.004304216 8 1 0.001869718 0.000537767 -0.000352872 9 6 -0.000624994 0.005180161 -0.002460663 10 1 -0.001088561 -0.000448165 0.000563085 11 1 0.000218073 0.000832042 0.000896550 12 1 -0.001794307 0.000013256 0.001970182 13 6 0.001368073 0.000834397 0.000020849 14 1 -0.000346468 0.000199176 0.000884216 15 1 -0.000881144 -0.000383360 -0.000522012 16 6 -0.000361694 -0.000600714 0.000271413 17 1 0.000399011 0.000506102 -0.000921195 18 1 0.000533040 -0.000238286 0.000231100 19 6 -0.000246706 -0.000742472 0.002780611 20 6 0.000354994 0.001607161 0.001428641 21 8 0.001171388 0.000103935 -0.001930825 22 8 -0.000034907 -0.000385676 -0.000543556 23 8 -0.000829877 0.000050534 0.000436157 ------------------------------------------------------------------- Cartesian Forces: Max 0.016552333 RMS 0.004952151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019083824 RMS 0.001840338 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04705 -0.00320 0.00219 0.00572 0.00713 Eigenvalues --- 0.00807 0.00925 0.01195 0.01269 0.01305 Eigenvalues --- 0.01607 0.01701 0.02125 0.02137 0.02185 Eigenvalues --- 0.02351 0.02413 0.02484 0.03143 0.03222 Eigenvalues --- 0.03313 0.03376 0.03507 0.03900 0.04211 Eigenvalues --- 0.05076 0.05466 0.05848 0.06303 0.06652 Eigenvalues --- 0.06736 0.09270 0.09538 0.09904 0.10083 Eigenvalues --- 0.10386 0.14046 0.14810 0.16150 0.20355 Eigenvalues --- 0.24108 0.24473 0.25806 0.27574 0.28792 Eigenvalues --- 0.29882 0.31179 0.32195 0.32289 0.32953 Eigenvalues --- 0.33805 0.35194 0.35942 0.36628 0.36735 Eigenvalues --- 0.38207 0.39910 0.41179 0.45045 0.56778 Eigenvalues --- 0.64295 1.18822 1.19450 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.44895 -0.39036 -0.25242 -0.22841 -0.22790 R5 D40 D8 D44 D72 1 -0.17536 0.14193 0.12494 0.12347 0.12134 RFO step: Lambda0=1.899667709D-04 Lambda=-3.31311353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.04167420 RMS(Int)= 0.00138163 Iteration 2 RMS(Cart)= 0.00151872 RMS(Int)= 0.00046403 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00046402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61265 0.01059 0.00000 0.00573 0.00571 2.61836 R2 2.63830 0.00340 0.00000 0.00018 0.00021 2.63851 R3 2.07891 0.00021 0.00000 -0.00019 -0.00019 2.07873 R4 4.00502 0.00188 0.00000 0.09886 0.09884 4.10386 R5 4.48485 0.00242 0.00000 0.08752 0.08755 4.57240 R6 2.08819 -0.00092 0.00000 -0.00321 -0.00291 2.08528 R7 2.81937 -0.00119 0.00000 -0.00514 -0.00518 2.81419 R8 2.66476 -0.01908 0.00000 -0.00779 -0.00774 2.65702 R9 5.57878 0.00128 0.00000 -0.04619 -0.04680 5.53197 R10 4.24259 -0.00043 0.00000 -0.10061 -0.10074 4.14185 R11 2.07639 0.00105 0.00000 0.00231 0.00215 2.07854 R12 2.80722 0.00135 0.00000 0.00473 0.00503 2.81225 R13 2.07731 -0.00038 0.00000 -0.00031 -0.00031 2.07701 R14 2.06964 -0.00160 0.00000 -0.00266 -0.00248 2.06716 R15 2.64809 0.00338 0.00000 0.00919 0.00941 2.65749 R16 4.66802 0.00186 0.00000 0.15498 0.15471 4.82273 R17 2.81750 0.00069 0.00000 -0.00632 -0.00637 2.81113 R18 2.06366 -0.00029 0.00000 0.00178 0.00178 2.06545 R19 4.96087 -0.00062 0.00000 -0.09479 -0.09439 4.86648 R20 2.80740 0.00074 0.00000 0.00475 0.00477 2.81217 R21 2.12624 -0.00008 0.00000 -0.00120 -0.00120 2.12504 R22 2.12735 -0.00001 0.00000 0.00065 0.00065 2.12800 R23 2.87602 0.00045 0.00000 -0.00032 -0.00001 2.87602 R24 2.12271 -0.00013 0.00000 0.00184 0.00184 2.12455 R25 2.12939 -0.00014 0.00000 -0.00095 -0.00095 2.12845 R26 2.30682 -0.00030 0.00000 -0.00002 -0.00002 2.30680 R27 2.65955 0.00066 0.00000 0.00356 0.00359 2.66314 R28 2.30680 -0.00051 0.00000 -0.00008 -0.00008 2.30672 R29 2.66798 0.00086 0.00000 -0.00326 -0.00319 2.66479 A1 2.05726 -0.00318 0.00000 0.00747 0.00714 2.06440 A2 2.11058 0.00202 0.00000 -0.00421 -0.00413 2.10644 A3 2.09882 0.00115 0.00000 -0.00024 -0.00011 2.09870 A4 1.62149 -0.00123 0.00000 -0.01158 -0.01078 1.61071 A5 1.41961 0.00043 0.00000 0.00357 0.00397 1.42359 A6 2.10950 0.00176 0.00000 -0.01013 -0.01049 2.09901 A7 2.07731 -0.00225 0.00000 0.01867 0.01754 2.09485 A8 1.79455 0.00057 0.00000 -0.04722 -0.04743 1.74711 A9 1.38919 0.00017 0.00000 0.02906 0.02928 1.41847 A10 2.27141 -0.00013 0.00000 -0.05957 -0.05967 2.21174 A11 2.02461 0.00067 0.00000 -0.00073 0.00057 2.02518 A12 1.34734 0.00223 0.00000 0.01501 0.01574 1.36308 A13 1.61155 0.00186 0.00000 0.00732 0.00774 1.61929 A14 2.09365 -0.00188 0.00000 0.00699 0.00632 2.09998 A15 2.09735 0.00172 0.00000 -0.01030 -0.01159 2.08576 A16 2.17485 0.00016 0.00000 0.00194 0.00191 2.17677 A17 1.47829 -0.00066 0.00000 0.03016 0.02952 1.50781 A18 1.68199 -0.00038 0.00000 0.04820 0.04783 1.72983 A19 2.04673 -0.00017 0.00000 -0.01356 -0.01314 2.03359 A20 2.06707 0.00379 0.00000 -0.00627 -0.00650 2.06057 A21 2.10136 -0.00150 0.00000 0.00237 0.00250 2.10386 A22 2.10018 -0.00220 0.00000 0.00507 0.00517 2.10535 A23 1.08512 -0.00022 0.00000 0.00210 0.00148 1.08660 A24 1.90465 -0.00050 0.00000 -0.01921 -0.01984 1.88481 A25 1.70220 -0.00044 0.00000 0.01893 0.01963 1.72184 A26 2.09917 0.00004 0.00000 0.01306 0.01281 2.11197 A27 1.54702 -0.00063 0.00000 -0.01659 -0.01683 1.53019 A28 2.00131 0.00039 0.00000 -0.00418 -0.00407 1.99723 A29 2.19862 -0.00008 0.00000 0.00003 0.00022 2.19884 A30 1.30999 0.00043 0.00000 -0.00165 -0.00150 1.30849 A31 2.10523 -0.00038 0.00000 -0.00097 -0.00112 2.10411 A32 2.36482 -0.00087 0.00000 -0.03629 -0.03693 2.32789 A33 1.86895 0.00045 0.00000 0.00148 0.00150 1.87046 A34 1.49696 0.00021 0.00000 0.03801 0.03824 1.53520 A35 1.52150 -0.00019 0.00000 0.03676 0.03691 1.55841 A36 1.79494 0.00029 0.00000 -0.02999 -0.02960 1.76534 A37 2.21513 0.00048 0.00000 -0.01374 -0.01415 2.20098 A38 2.27301 0.00000 0.00000 0.02962 0.02921 2.30222 A39 1.86964 -0.00066 0.00000 -0.00316 -0.00333 1.86631 A40 1.24600 -0.00033 0.00000 0.04003 0.03998 1.28598 A41 2.09385 0.00035 0.00000 0.00181 0.00182 2.09567 A42 1.64503 0.00023 0.00000 -0.04087 -0.04049 1.60454 A43 1.91677 0.00023 0.00000 0.00345 0.00414 1.92091 A44 1.88889 -0.00077 0.00000 -0.01362 -0.01293 1.87597 A45 1.97953 0.00094 0.00000 0.00618 0.00386 1.98339 A46 1.84629 0.00020 0.00000 0.00741 0.00705 1.85334 A47 1.91810 -0.00030 0.00000 -0.00083 -0.00029 1.91781 A48 1.90926 -0.00037 0.00000 -0.00270 -0.00185 1.90741 A49 1.98170 -0.00093 0.00000 0.00325 0.00054 1.98224 A50 1.92912 -0.00004 0.00000 -0.00459 -0.00372 1.92539 A51 1.86315 0.00051 0.00000 0.00900 0.00970 1.87285 A52 1.92482 0.00065 0.00000 -0.00638 -0.00566 1.91916 A53 1.90049 -0.00010 0.00000 0.00493 0.00580 1.90628 A54 1.85930 -0.00004 0.00000 -0.00611 -0.00653 1.85277 A55 2.35065 0.00038 0.00000 0.00342 0.00340 2.35405 A56 1.90168 -0.00083 0.00000 0.00047 0.00028 1.90196 A57 2.02996 0.00046 0.00000 -0.00298 -0.00300 2.02696 A58 2.35710 -0.00001 0.00000 -0.00248 -0.00248 2.35462 A59 1.90364 -0.00023 0.00000 -0.00002 -0.00002 1.90361 A60 2.02245 0.00025 0.00000 0.00250 0.00250 2.02495 A61 1.88021 0.00128 0.00000 0.00214 0.00214 1.88235 D1 -1.23218 0.00023 0.00000 0.03042 0.03037 -1.20181 D2 -1.66855 0.00021 0.00000 0.03534 0.03534 -1.63321 D3 -2.93057 0.00033 0.00000 -0.00597 -0.00613 -2.93670 D4 0.62472 -0.00032 0.00000 -0.02737 -0.02793 0.59679 D5 1.71548 0.00030 0.00000 0.04792 0.04800 1.76349 D6 1.27912 0.00028 0.00000 0.05284 0.05297 1.33209 D7 0.01710 0.00040 0.00000 0.01153 0.01150 0.02860 D8 -2.71080 -0.00025 0.00000 -0.00987 -0.01030 -2.72110 D9 0.00523 -0.00009 0.00000 -0.00981 -0.00983 -0.00460 D10 2.96481 0.00028 0.00000 -0.00204 -0.00190 2.96291 D11 -2.94380 -0.00026 0.00000 -0.02672 -0.02691 -2.97070 D12 0.01578 0.00011 0.00000 -0.01895 -0.01899 -0.00320 D13 1.05302 -0.00341 0.00000 -0.00855 -0.00839 1.04463 D14 1.10365 -0.00288 0.00000 -0.02764 -0.02737 1.07629 D15 3.04215 -0.00271 0.00000 -0.02330 -0.02318 3.01897 D16 -1.05264 -0.00081 0.00000 -0.01547 -0.01547 -1.06810 D17 -1.00200 -0.00028 0.00000 -0.03456 -0.03444 -1.03644 D18 0.93650 -0.00012 0.00000 -0.03022 -0.03026 0.90624 D19 -0.67618 0.00176 0.00000 0.10696 0.10707 -0.56912 D20 -2.84979 0.00163 0.00000 0.11657 0.11705 -2.73274 D21 1.41813 0.00142 0.00000 0.12113 0.12130 1.53942 D22 1.08137 -0.00012 0.00000 0.07074 0.07066 1.15204 D23 -1.09223 -0.00025 0.00000 0.08035 0.08065 -1.01159 D24 -3.10750 -0.00046 0.00000 0.08491 0.08489 -3.02261 D25 1.13963 0.00005 0.00000 0.08460 0.08366 1.22329 D26 -1.03398 -0.00008 0.00000 0.09421 0.09364 -0.94034 D27 -3.04925 -0.00029 0.00000 0.09877 0.09789 -2.95136 D28 2.85945 0.00084 0.00000 0.08906 0.08896 2.94841 D29 0.68585 0.00071 0.00000 0.09867 0.09894 0.78479 D30 -1.32942 0.00050 0.00000 0.10323 0.10319 -1.22624 D31 0.76219 -0.00021 0.00000 0.02636 0.02619 0.78839 D32 -2.19751 -0.00066 0.00000 0.01889 0.01856 -2.17896 D33 1.15904 0.00067 0.00000 0.03502 0.03496 1.19400 D34 -1.80067 0.00023 0.00000 0.02755 0.02732 -1.77335 D35 2.90499 0.00099 0.00000 0.03740 0.03782 2.94280 D36 -0.05472 0.00054 0.00000 0.02993 0.03018 -0.02454 D37 -0.56451 -0.00022 0.00000 -0.02410 -0.02349 -0.58801 D38 2.75897 -0.00066 0.00000 -0.03157 -0.03113 2.72783 D39 -1.07283 -0.00212 0.00000 0.00066 0.00086 -1.07197 D40 0.16730 -0.00122 0.00000 -0.00680 -0.00718 0.16012 D41 -1.08563 -0.00133 0.00000 0.00830 0.00830 -1.07733 D42 -2.56418 -0.00125 0.00000 -0.02619 -0.02634 -2.59052 D43 -3.12767 -0.00132 0.00000 -0.01798 -0.01761 3.13791 D44 -1.88755 -0.00042 0.00000 -0.02545 -0.02565 -1.91319 D45 -3.14048 -0.00053 0.00000 -0.01034 -0.01017 3.13254 D46 1.66416 -0.00045 0.00000 -0.04484 -0.04481 1.61935 D47 1.06683 -0.00066 0.00000 -0.02398 -0.02393 1.04289 D48 2.30695 0.00024 0.00000 -0.03144 -0.03197 2.27498 D49 1.05402 0.00013 0.00000 -0.01634 -0.01649 1.03753 D50 -0.42452 0.00021 0.00000 -0.05083 -0.05114 -0.47566 D51 1.25770 -0.00177 0.00000 -0.02564 -0.02520 1.23250 D52 -2.92911 -0.00143 0.00000 -0.01739 -0.01754 -2.94664 D53 -2.91874 0.00022 0.00000 -0.02945 -0.02925 -2.94800 D54 -0.82236 0.00055 0.00000 -0.02121 -0.02159 -0.84395 D55 2.61707 0.00167 0.00000 0.10757 0.10715 2.72423 D56 -1.65842 0.00161 0.00000 0.11070 0.11056 -1.54786 D57 0.46342 0.00121 0.00000 0.10162 0.10157 0.56499 D58 1.36289 -0.00007 0.00000 0.06734 0.06718 1.43006 D59 -2.91260 -0.00014 0.00000 0.07048 0.07058 -2.84202 D60 -0.79077 -0.00053 0.00000 0.06139 0.06160 -0.72917 D61 0.93372 -0.00058 0.00000 0.07203 0.07200 1.00572 D62 2.94141 -0.00065 0.00000 0.07516 0.07541 3.01682 D63 -1.21994 -0.00105 0.00000 0.06608 0.06643 -1.15351 D64 -0.84384 0.00017 0.00000 0.05144 0.05169 -0.79215 D65 1.16386 0.00011 0.00000 0.05457 0.05510 1.21895 D66 -2.99749 -0.00029 0.00000 0.04549 0.04611 -2.95138 D67 -1.78083 -0.00032 0.00000 -0.03638 -0.03560 -1.81642 D68 -0.09696 -0.00039 0.00000 0.03854 0.03977 -0.05719 D69 1.84458 -0.00073 0.00000 -0.00510 -0.00460 1.83998 D70 0.02738 0.00029 0.00000 -0.05158 -0.05131 -0.02392 D71 1.71125 0.00023 0.00000 0.02334 0.02406 1.73531 D72 -2.63040 -0.00012 0.00000 -0.02030 -0.02031 -2.65071 D73 -1.83126 0.00055 0.00000 -0.01029 -0.01123 -1.84249 D74 -0.14740 0.00048 0.00000 0.06463 0.06414 -0.08326 D75 1.79414 0.00013 0.00000 0.02099 0.01977 1.81391 D76 2.67715 0.00019 0.00000 -0.05067 -0.05034 2.62681 D77 -1.92217 0.00012 0.00000 0.02425 0.02503 -1.89715 D78 0.01937 -0.00023 0.00000 -0.01939 -0.01934 0.00002 D79 1.09211 0.00100 0.00000 0.06371 0.06402 1.15613 D80 -2.00094 0.00075 0.00000 0.03888 0.03921 -1.96172 D81 2.18779 0.00053 0.00000 0.07488 0.07458 2.26237 D82 -0.90526 0.00027 0.00000 0.05006 0.04977 -0.85548 D83 -0.54214 0.00040 0.00000 0.05184 0.05194 -0.49020 D84 2.64801 0.00014 0.00000 0.02701 0.02713 2.67514 D85 3.05964 0.00041 0.00000 0.05070 0.05064 3.11028 D86 -0.03340 0.00016 0.00000 0.02588 0.02583 -0.00757 D87 0.67723 0.00117 0.00000 0.07514 0.07517 0.75240 D88 -2.41581 0.00091 0.00000 0.05031 0.05036 -2.36545 D89 -1.20016 -0.00039 0.00000 0.01639 0.01625 -1.18392 D90 1.94193 -0.00024 0.00000 0.01446 0.01435 1.95629 D91 -3.14149 0.00009 0.00000 0.00893 0.00882 -3.13267 D92 0.00061 0.00025 0.00000 0.00700 0.00693 0.00753 D93 0.44381 -0.00036 0.00000 0.04263 0.04274 0.48655 D94 -2.69728 -0.00020 0.00000 0.04070 0.04084 -2.65644 D95 -0.79439 -0.00006 0.00000 0.02026 0.02042 -0.77398 D96 2.34770 0.00009 0.00000 0.01834 0.01852 2.36623 D97 0.12879 0.00044 0.00000 -0.13200 -0.13206 -0.00327 D98 2.30471 0.00019 0.00000 -0.14064 -0.14098 2.16373 D99 -1.94421 0.00045 0.00000 -0.14876 -0.14869 -2.09290 D100 -2.02414 -0.00031 0.00000 -0.14031 -0.14005 -2.16419 D101 0.15179 -0.00056 0.00000 -0.14895 -0.14897 0.00281 D102 2.18605 -0.00030 0.00000 -0.15707 -0.15669 2.02937 D103 2.23919 -0.00018 0.00000 -0.14722 -0.14732 2.09187 D104 -1.86807 -0.00042 0.00000 -0.15587 -0.15624 -2.02431 D105 0.16620 -0.00016 0.00000 -0.16398 -0.16395 0.00224 D106 0.03357 0.00002 0.00000 -0.02129 -0.02131 0.01226 D107 -3.06952 -0.00019 0.00000 -0.04116 -0.04107 -3.11059 D108 -0.02158 -0.00017 0.00000 0.00931 0.00931 -0.01226 D109 3.12041 -0.00005 0.00000 0.00780 0.00782 3.12824 Item Value Threshold Converged? Maximum Force 0.019084 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.192684 0.001800 NO RMS Displacement 0.041651 0.001200 NO Predicted change in Energy=-2.437562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146448 -0.679083 -0.739935 2 6 0 -1.190309 -1.296056 0.050615 3 6 0 -1.280356 1.416692 0.054467 4 6 0 -2.198944 0.716153 -0.747011 5 1 0 -2.732893 -1.259344 -1.467543 6 1 0 -2.822557 1.247913 -1.479383 7 6 0 0.431779 -0.592807 -1.210499 8 1 0 0.056165 -1.222958 -2.021937 9 6 0 0.423748 0.813219 -1.184775 10 1 0 0.060884 1.469897 -1.979585 11 1 0 -1.159849 2.503987 -0.059906 12 1 0 -0.988092 -2.375062 -0.061308 13 6 0 -0.846081 0.833011 1.352695 14 1 0 0.155719 1.250297 1.647348 15 1 0 -1.573870 1.178680 2.139408 16 6 0 -0.792933 -0.687982 1.350641 17 1 0 0.234065 -1.036508 1.646904 18 1 0 -1.496975 -1.084690 2.135215 19 6 0 1.576739 -1.040798 -0.373073 20 6 0 1.565620 1.237567 -0.330024 21 8 0 2.023133 -2.124984 -0.033368 22 8 0 2.015205 2.311589 0.036539 23 8 0 2.244364 0.091954 0.134074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385579 0.000000 3 C 2.402803 2.714245 0.000000 4 C 1.396241 2.387999 1.406032 0.000000 5 H 1.100016 2.164652 3.404049 2.169529 0.000000 6 H 2.171916 3.387758 2.181644 1.099105 2.508887 7 C 2.622238 2.171667 2.927394 2.974711 3.244302 8 H 2.605922 2.419610 3.614622 3.235908 2.843857 9 C 3.005121 2.929233 2.191773 2.660747 3.786800 10 H 3.320717 3.652081 2.437032 2.682199 3.939052 11 H 3.401140 3.801772 1.099915 2.179033 4.314924 12 H 2.163024 1.103482 3.804763 3.389980 2.503329 13 C 2.890758 2.519292 1.488178 2.500532 3.986446 14 H 3.836874 3.293215 2.151108 3.400397 4.934058 15 H 3.474154 3.261057 2.118910 2.989324 4.505262 16 C 2.490501 1.489205 2.519385 2.889395 3.468727 17 H 3.389926 2.155074 3.293556 3.836949 4.307236 18 H 2.975369 2.117611 3.260881 3.470306 3.812856 19 C 3.758664 2.810912 3.792762 4.181207 4.451804 20 C 4.197741 3.762882 2.877412 3.823310 5.099582 21 O 4.469371 3.319696 4.843988 5.138801 5.042418 22 O 5.183280 4.826036 3.414950 4.573666 6.128480 23 O 4.542865 3.705471 3.766287 4.572628 5.400396 6 7 8 9 10 6 H 0.000000 7 C 3.748500 0.000000 8 H 3.832310 1.093896 0.000000 9 C 3.288502 1.406284 2.232033 0.000000 10 H 2.934912 2.232444 2.693191 1.092987 0.000000 11 H 2.521356 3.667053 4.383876 2.575230 2.498940 12 H 4.301412 2.552079 2.502375 3.663414 4.423104 13 C 3.478400 3.199351 4.053294 2.837536 3.511738 14 H 4.318169 3.411822 4.426121 2.878159 3.634813 15 H 3.828794 4.287502 5.073624 3.895411 4.441096 16 C 3.984482 2.840495 3.518728 3.187828 4.059045 17 H 4.933071 2.898398 3.677880 3.387606 4.411743 18 H 4.501502 3.893051 4.439963 4.279435 5.087673 19 C 5.080938 1.487586 2.250351 2.329298 3.343993 20 C 4.536213 2.326177 3.345924 1.488134 2.244830 21 O 6.078495 2.503119 2.938881 3.537909 4.534462 22 O 5.180094 3.535231 4.535216 2.503888 2.931310 23 O 5.441798 2.358439 3.341495 2.360980 3.336745 11 12 13 14 15 11 H 0.000000 12 H 4.882072 0.000000 13 C 2.210443 3.508747 0.000000 14 H 2.493427 4.167858 1.124523 0.000000 15 H 2.600930 4.220825 1.126091 1.799647 0.000000 16 C 3.508979 2.208603 1.521922 2.178279 2.171737 17 H 4.170288 2.490659 2.179076 2.288147 2.901421 18 H 4.220286 2.597833 2.171077 2.901995 2.264679 19 C 4.489153 2.907889 3.515608 3.369053 4.600542 20 C 3.017444 4.432239 2.968420 2.428577 3.994742 21 O 5.617780 3.021721 4.347792 4.207679 5.345426 22 O 3.182340 5.567232 3.479284 2.679317 4.311265 23 O 4.176626 4.071009 3.403683 2.827402 4.447612 16 17 18 19 20 16 C 0.000000 17 H 1.124262 0.000000 18 H 1.126326 1.799241 0.000000 19 C 2.951443 2.425511 3.967513 0.000000 20 C 3.477807 3.294344 4.566155 2.278799 0.000000 21 O 3.451186 2.684932 4.263347 1.220707 3.406475 22 O 4.313922 4.120132 5.317383 3.405662 1.220663 23 O 3.363556 2.757424 4.403030 1.409272 1.410145 21 22 23 21 O 0.000000 22 O 4.437131 0.000000 23 O 2.234232 2.233564 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295886 0.723307 -0.650762 2 6 0 1.359399 1.343484 0.160534 3 6 0 1.395937 -1.370075 0.111673 4 6 0 2.320776 -0.672292 -0.685006 5 1 0 2.886965 1.305925 -1.372715 6 1 0 2.927030 -1.201909 -1.433333 7 6 0 -0.287751 0.696550 -1.098239 8 1 0 0.092763 1.334778 -1.901035 9 6 0 -0.307227 -0.709599 -1.099473 10 1 0 0.035303 -1.357785 -1.910120 11 1 0 1.252957 -2.452397 -0.022306 12 1 0 1.177492 2.428196 0.071193 13 6 0 0.985193 -0.803177 1.424910 14 1 0 -0.021900 -1.206407 1.721089 15 1 0 1.713207 -1.178126 2.197883 16 6 0 0.962047 0.718319 1.452436 17 1 0 -0.055113 1.081075 1.765103 18 1 0 1.680948 1.085973 2.237689 19 6 0 -1.415918 1.150595 -0.241505 20 6 0 -1.449359 -1.127958 -0.242121 21 8 0 -1.837698 2.236543 0.123110 22 8 0 -1.916665 -2.199859 0.108124 23 8 0 -2.101081 0.021536 0.250251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198077 0.8773224 0.6734948 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2492129593 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=899243. SCF Done: E(RAM1) = -0.499922901679E-01 A.U. after 15 cycles Convg = 0.6465D-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 -0.004887981 0.002571793 -0.004427725 2 6 0.003600387 -0.005461985 0.005265911 3 6 -0.010281317 -0.009154844 -0.008698037 4 6 0.009696534 0.010419395 0.008003084 5 1 -0.000309157 0.000136708 -0.000159967 6 1 0.000083983 0.000071066 0.000393335 7 6 0.001574252 -0.001437652 -0.003067940 8 1 0.000492369 0.000312252 0.000554274 9 6 0.000378636 0.000725422 -0.001577366 10 1 -0.001068700 -0.000051464 0.000936239 11 1 0.000122244 0.000642772 0.000187034 12 1 0.000104283 0.000226868 0.000909572 13 6 0.000836418 0.000749110 -0.000206394 14 1 -0.000058369 0.000075901 0.000057936 15 1 -0.000221171 -0.000164233 -0.000133787 16 6 0.000211528 -0.000131059 0.000469656 17 1 -0.000002898 -0.000031757 -0.000253852 18 1 -0.000091656 0.000142368 -0.000118304 19 6 -0.000285644 -0.000510518 0.001854987 20 6 0.000015053 0.000886979 0.001152475 21 8 0.000612502 0.000210614 -0.001064271 22 8 -0.000010689 -0.000357549 -0.000494810 23 8 -0.000510608 0.000129813 0.000417950 ------------------------------------------------------------------- Cartesian Forces: Max 0.010419395 RMS 0.003148416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013107709 RMS 0.001182121 Search for a saddle point. Step number 23 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 10 11 12 13 14 15 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04826 -0.00101 0.00246 0.00448 0.00596 Eigenvalues --- 0.00786 0.00904 0.01171 0.01260 0.01306 Eigenvalues --- 0.01605 0.01703 0.02116 0.02138 0.02179 Eigenvalues --- 0.02344 0.02422 0.02494 0.03154 0.03231 Eigenvalues --- 0.03314 0.03372 0.03531 0.03902 0.04242 Eigenvalues --- 0.05059 0.05503 0.05883 0.06307 0.06650 Eigenvalues --- 0.06742 0.09272 0.09648 0.09953 0.10134 Eigenvalues --- 0.10393 0.14074 0.14831 0.16143 0.20387 Eigenvalues --- 0.24201 0.24454 0.25860 0.27630 0.28884 Eigenvalues --- 0.29901 0.31271 0.32195 0.32290 0.32980 Eigenvalues --- 0.34158 0.35753 0.36147 0.36655 0.36743 Eigenvalues --- 0.38246 0.41156 0.42328 0.45223 0.56783 Eigenvalues --- 0.64379 1.18823 1.19449 Eigenvectors required to have negative eigenvalues: R10 R4 R9 R19 R16 1 -0.44882 -0.36611 -0.24288 -0.23108 -0.22778 R5 D40 D72 D83 D8 1 -0.16457 0.13801 0.13444 -0.13199 0.12830 RFO step: Lambda0=1.046546255D-04 Lambda=-1.43499201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.05875143 RMS(Int)= 0.00192480 Iteration 2 RMS(Cart)= 0.00228632 RMS(Int)= 0.00057742 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00057742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61836 0.00615 0.00000 0.04201 0.04206 2.66042 R2 2.63851 0.00215 0.00000 -0.00169 -0.00127 2.63725 R3 2.07873 0.00020 0.00000 -0.00148 -0.00148 2.07725 R4 4.10386 0.00045 0.00000 -0.14604 -0.14695 3.95691 R5 4.57240 0.00075 0.00000 -0.07264 -0.07197 4.50043 R6 2.08528 -0.00022 0.00000 -0.00132 -0.00053 2.08475 R7 2.81419 -0.00043 0.00000 0.00845 0.00983 2.82402 R8 2.65702 -0.01311 0.00000 -0.04762 -0.04727 2.60975 R9 5.53197 0.00057 0.00000 0.06664 0.06446 5.59643 R10 4.14185 -0.00025 0.00000 0.00475 0.00493 4.14678 R11 2.07854 0.00052 0.00000 0.00284 0.00308 2.08162 R12 2.81225 0.00039 0.00000 0.00218 0.00191 2.81415 R13 2.07701 -0.00028 0.00000 0.00222 0.00222 2.07923 R14 2.06716 -0.00108 0.00000 -0.00565 -0.00555 2.06161 R15 2.65749 0.00072 0.00000 0.00706 0.00687 2.66436 R16 4.82273 0.00041 0.00000 -0.16635 -0.16669 4.65604 R17 2.81113 0.00052 0.00000 0.00779 0.00760 2.81873 R18 2.06545 -0.00036 0.00000 -0.00221 -0.00221 2.06324 R19 4.86648 -0.00008 0.00000 -0.01298 -0.01253 4.85395 R20 2.81217 0.00044 0.00000 -0.00395 -0.00386 2.80831 R21 2.12504 -0.00001 0.00000 -0.00204 -0.00204 2.12300 R22 2.12800 0.00000 0.00000 0.00125 0.00125 2.12925 R23 2.87602 0.00025 0.00000 -0.00047 0.00088 2.87690 R24 2.12455 -0.00006 0.00000 -0.00075 -0.00075 2.12380 R25 2.12845 -0.00008 0.00000 -0.00141 -0.00141 2.12703 R26 2.30680 -0.00026 0.00000 -0.00067 -0.00067 2.30613 R27 2.66314 0.00025 0.00000 -0.00173 -0.00169 2.66145 R28 2.30672 -0.00047 0.00000 -0.00022 -0.00022 2.30650 R29 2.66479 0.00022 0.00000 0.00189 0.00211 2.66690 A1 2.06440 -0.00222 0.00000 -0.01321 -0.01350 2.05090 A2 2.10644 0.00140 0.00000 0.00562 0.00564 2.11209 A3 2.09870 0.00080 0.00000 0.00492 0.00505 2.10376 A4 1.61071 -0.00078 0.00000 0.01486 0.01550 1.62622 A5 1.42359 0.00021 0.00000 -0.00409 -0.00334 1.42025 A6 2.09901 0.00135 0.00000 0.02455 0.02373 2.12274 A7 2.09485 -0.00149 0.00000 -0.01461 -0.01551 2.07934 A8 1.74711 0.00039 0.00000 0.03482 0.03468 1.78179 A9 1.41847 0.00003 0.00000 0.00084 0.00107 1.41954 A10 2.21174 0.00003 0.00000 0.04446 0.04369 2.25543 A11 2.02518 0.00028 0.00000 -0.02099 -0.01969 2.00549 A12 1.36308 0.00125 0.00000 -0.01866 -0.01796 1.34512 A13 1.61929 0.00085 0.00000 -0.00092 -0.00096 1.61833 A14 2.09998 -0.00118 0.00000 0.01880 0.01839 2.11836 A15 2.08576 0.00117 0.00000 -0.00971 -0.01047 2.07529 A16 2.17677 -0.00001 0.00000 -0.02102 -0.02109 2.15567 A17 1.50781 -0.00040 0.00000 0.02547 0.02437 1.53217 A18 1.72983 -0.00043 0.00000 0.00168 0.00116 1.73099 A19 2.03359 -0.00014 0.00000 -0.00511 -0.00385 2.02974 A20 2.06057 0.00272 0.00000 0.01009 0.01011 2.07068 A21 2.10386 -0.00113 0.00000 -0.01246 -0.01254 2.09132 A22 2.10535 -0.00155 0.00000 0.00010 0.00008 2.10544 A23 1.08660 -0.00014 0.00000 -0.00388 -0.00430 1.08230 A24 1.88481 -0.00037 0.00000 -0.02669 -0.02840 1.85641 A25 1.72184 -0.00039 0.00000 -0.02480 -0.02480 1.69703 A26 2.11197 0.00000 0.00000 -0.01769 -0.01720 2.09477 A27 1.53019 -0.00023 0.00000 0.01322 0.01357 1.54377 A28 1.99723 0.00015 0.00000 0.01868 0.01796 2.01519 A29 2.19884 -0.00001 0.00000 0.01049 0.01030 2.20914 A30 1.30849 0.00024 0.00000 0.04307 0.04408 1.35257 A31 2.10411 -0.00018 0.00000 0.00342 0.00344 2.10755 A32 2.32789 -0.00045 0.00000 -0.01147 -0.01406 2.31383 A33 1.87046 0.00029 0.00000 -0.00663 -0.00657 1.86389 A34 1.53520 -0.00012 0.00000 -0.05103 -0.05142 1.48378 A35 1.55841 -0.00043 0.00000 -0.04928 -0.04874 1.50967 A36 1.76534 -0.00001 0.00000 -0.00991 -0.00987 1.75547 A37 2.20098 0.00032 0.00000 0.00924 0.00989 2.21088 A38 2.30222 0.00029 0.00000 0.03202 0.03059 2.33281 A39 1.86631 -0.00029 0.00000 0.00401 0.00364 1.86994 A40 1.28598 -0.00048 0.00000 -0.06088 -0.06048 1.22551 A41 2.09567 0.00016 0.00000 0.00334 0.00260 2.09827 A42 1.60454 -0.00004 0.00000 0.00158 0.00221 1.60676 A43 1.92091 0.00004 0.00000 0.00531 0.00606 1.92697 A44 1.87597 -0.00045 0.00000 -0.00735 -0.00705 1.86892 A45 1.98339 0.00060 0.00000 -0.00626 -0.00825 1.97514 A46 1.85334 0.00016 0.00000 0.00739 0.00712 1.86047 A47 1.91781 -0.00021 0.00000 0.01011 0.01078 1.92859 A48 1.90741 -0.00017 0.00000 -0.00885 -0.00842 1.89899 A49 1.98224 -0.00069 0.00000 0.00013 -0.00003 1.98221 A50 1.92539 -0.00013 0.00000 -0.00756 -0.00764 1.91776 A51 1.87285 0.00042 0.00000 0.00474 0.00492 1.87776 A52 1.91916 0.00055 0.00000 0.00630 0.00632 1.92548 A53 1.90628 -0.00008 0.00000 -0.00638 -0.00630 1.89998 A54 1.85277 -0.00002 0.00000 0.00287 0.00286 1.85563 A55 2.35405 0.00018 0.00000 -0.00516 -0.00497 2.34908 A56 1.90196 -0.00039 0.00000 0.00254 0.00172 1.90368 A57 2.02696 0.00021 0.00000 0.00322 0.00342 2.03038 A58 2.35462 -0.00011 0.00000 0.00106 0.00117 2.35579 A59 1.90361 0.00001 0.00000 0.00008 -0.00016 1.90345 A60 2.02495 0.00010 0.00000 -0.00113 -0.00101 2.02393 A61 1.88235 0.00039 0.00000 0.00067 0.00028 1.88263 D1 -1.20181 0.00002 0.00000 -0.02231 -0.02248 -1.22430 D2 -1.63321 -0.00004 0.00000 -0.02155 -0.02118 -1.65439 D3 -2.93670 0.00021 0.00000 -0.01223 -0.01261 -2.94931 D4 0.59679 -0.00026 0.00000 0.02476 0.02421 0.62100 D5 1.76349 0.00001 0.00000 -0.03895 -0.03906 1.72443 D6 1.33209 -0.00005 0.00000 -0.03820 -0.03775 1.29433 D7 0.02860 0.00020 0.00000 -0.02887 -0.02918 -0.00058 D8 -2.72110 -0.00026 0.00000 0.00812 0.00764 -2.71346 D9 -0.00460 -0.00007 0.00000 -0.02453 -0.02472 -0.02932 D10 2.96291 0.00006 0.00000 -0.03906 -0.03917 2.92374 D11 -2.97070 -0.00013 0.00000 -0.00805 -0.00831 -2.97901 D12 -0.00320 0.00001 0.00000 -0.02258 -0.02275 -0.02595 D13 1.04463 -0.00214 0.00000 -0.00520 -0.00498 1.03965 D14 1.07629 -0.00180 0.00000 0.05382 0.05270 1.12898 D15 3.01897 -0.00176 0.00000 0.02874 0.02857 3.04754 D16 -1.06810 -0.00048 0.00000 0.00100 0.00107 -1.06703 D17 -1.03644 -0.00015 0.00000 0.06003 0.05875 -0.97769 D18 0.90624 -0.00010 0.00000 0.03494 0.03463 0.94087 D19 -0.56912 0.00095 0.00000 0.03491 0.03516 -0.53396 D20 -2.73274 0.00085 0.00000 0.03238 0.03277 -2.69997 D21 1.53942 0.00071 0.00000 0.03026 0.03063 1.57005 D22 1.15204 -0.00013 0.00000 0.06991 0.07011 1.22215 D23 -1.01159 -0.00024 0.00000 0.06738 0.06772 -0.94387 D24 -3.02261 -0.00038 0.00000 0.06526 0.06558 -2.95703 D25 1.22329 -0.00005 0.00000 0.04967 0.04914 1.27243 D26 -0.94034 -0.00015 0.00000 0.04714 0.04675 -0.89359 D27 -2.95136 -0.00029 0.00000 0.04502 0.04461 -2.90675 D28 2.94841 0.00025 0.00000 0.06053 0.06015 3.00856 D29 0.78479 0.00014 0.00000 0.05801 0.05776 0.84255 D30 -1.22624 0.00000 0.00000 0.05589 0.05563 -1.17061 D31 0.78839 -0.00017 0.00000 -0.01561 -0.01573 0.77265 D32 -2.17896 -0.00035 0.00000 0.00023 0.00013 -2.17883 D33 1.19400 0.00012 0.00000 -0.03791 -0.03823 1.15577 D34 -1.77335 -0.00006 0.00000 -0.02207 -0.02236 -1.79571 D35 2.94280 0.00036 0.00000 -0.04809 -0.04844 2.89437 D36 -0.02454 0.00018 0.00000 -0.03225 -0.03257 -0.05712 D37 -0.58801 -0.00009 0.00000 -0.03766 -0.03725 -0.62526 D38 2.72783 -0.00027 0.00000 -0.02182 -0.02139 2.70645 D39 -1.07197 -0.00132 0.00000 -0.02406 -0.02431 -1.09628 D40 0.16012 -0.00080 0.00000 0.03165 0.03131 0.19143 D41 -1.07733 -0.00093 0.00000 -0.03279 -0.03304 -1.11037 D42 -2.59052 -0.00068 0.00000 0.01856 0.01873 -2.57179 D43 3.13791 -0.00072 0.00000 -0.03154 -0.03230 3.10560 D44 -1.91319 -0.00020 0.00000 0.02416 0.02332 -1.88987 D45 3.13254 -0.00034 0.00000 -0.04027 -0.04103 3.09151 D46 1.61935 -0.00009 0.00000 0.01108 0.01074 1.63009 D47 1.04289 -0.00023 0.00000 -0.03766 -0.03878 1.00411 D48 2.27498 0.00028 0.00000 0.01804 0.01685 2.29182 D49 1.03753 0.00015 0.00000 -0.04639 -0.04751 0.99002 D50 -0.47566 0.00040 0.00000 0.00496 0.00427 -0.47139 D51 1.23250 -0.00106 0.00000 0.05581 0.05582 1.28831 D52 -2.94664 -0.00100 0.00000 0.04731 0.04799 -2.89865 D53 -2.94800 0.00026 0.00000 0.04592 0.04507 -2.90293 D54 -0.84395 0.00032 0.00000 0.03742 0.03725 -0.80670 D55 2.72423 0.00081 0.00000 0.10605 0.10575 2.82998 D56 -1.54786 0.00077 0.00000 0.11351 0.11343 -1.43443 D57 0.56499 0.00062 0.00000 0.09325 0.09299 0.65798 D58 1.43006 -0.00015 0.00000 0.11027 0.10994 1.54000 D59 -2.84202 -0.00019 0.00000 0.11773 0.11761 -2.72441 D60 -0.72917 -0.00034 0.00000 0.09747 0.09717 -0.63200 D61 1.00572 -0.00023 0.00000 0.10852 0.10876 1.11448 D62 3.01682 -0.00027 0.00000 0.11598 0.11644 3.13326 D63 -1.15351 -0.00042 0.00000 0.09572 0.09599 -1.05753 D64 -0.79215 0.00014 0.00000 0.12138 0.12136 -0.67079 D65 1.21895 0.00010 0.00000 0.12885 0.12904 1.34799 D66 -2.95138 -0.00005 0.00000 0.10859 0.10859 -2.84279 D67 -1.81642 -0.00012 0.00000 -0.03721 -0.03695 -1.85337 D68 -0.05719 -0.00030 0.00000 -0.09713 -0.09774 -0.15493 D69 1.83998 -0.00048 0.00000 -0.07055 -0.07048 1.76950 D70 -0.02392 0.00018 0.00000 -0.01066 -0.01067 -0.03460 D71 1.73531 -0.00001 0.00000 -0.07059 -0.07146 1.66385 D72 -2.65071 -0.00019 0.00000 -0.04400 -0.04420 -2.69491 D73 -1.84249 0.00023 0.00000 -0.08443 -0.08394 -1.92643 D74 -0.08326 0.00004 0.00000 -0.14436 -0.14473 -0.22798 D75 1.81391 -0.00014 0.00000 -0.11777 -0.11747 1.69644 D76 2.62681 0.00035 0.00000 0.00452 0.00457 2.63137 D77 -1.89715 0.00017 0.00000 -0.05541 -0.05622 -1.95337 D78 0.00002 -0.00001 0.00000 -0.02882 -0.02896 -0.02894 D79 1.15613 0.00060 0.00000 0.12878 0.12964 1.28577 D80 -1.96172 0.00048 0.00000 0.09439 0.09538 -1.86635 D81 2.26237 0.00026 0.00000 0.11273 0.11223 2.37460 D82 -0.85548 0.00015 0.00000 0.07834 0.07797 -0.77752 D83 -0.49020 0.00034 0.00000 0.10490 0.10457 -0.38563 D84 2.67514 0.00023 0.00000 0.07052 0.07030 2.74544 D85 3.11028 0.00013 0.00000 0.08810 0.08785 -3.08506 D86 -0.00757 0.00001 0.00000 0.05372 0.05358 0.04601 D87 0.75240 0.00058 0.00000 0.12270 0.12305 0.87545 D88 -2.36545 0.00047 0.00000 0.08831 0.08879 -2.27666 D89 -1.18392 -0.00004 0.00000 0.01906 0.01850 -1.16542 D90 1.95629 0.00008 0.00000 0.02542 0.02473 1.98102 D91 -3.13267 -0.00010 0.00000 -0.01137 -0.01078 3.13973 D92 0.00753 0.00001 0.00000 -0.00502 -0.00455 0.00298 D93 0.48655 -0.00051 0.00000 -0.04437 -0.04426 0.44228 D94 -2.65644 -0.00040 0.00000 -0.03802 -0.03803 -2.69447 D95 -0.77398 0.00009 0.00000 0.02612 0.02556 -0.74842 D96 2.36623 0.00021 0.00000 0.03248 0.03179 2.39801 D97 -0.00327 0.00046 0.00000 -0.07977 -0.07944 -0.08270 D98 2.16373 0.00019 0.00000 -0.08475 -0.08462 2.07911 D99 -2.09290 0.00043 0.00000 -0.08140 -0.08124 -2.17414 D100 -2.16419 0.00013 0.00000 -0.08995 -0.08964 -2.25383 D101 0.00281 -0.00014 0.00000 -0.09494 -0.09482 -0.09201 D102 2.02937 0.00010 0.00000 -0.09158 -0.09145 1.93792 D103 2.09187 0.00016 0.00000 -0.09952 -0.09947 1.99241 D104 -2.02431 -0.00010 0.00000 -0.10450 -0.10465 -2.12896 D105 0.00224 0.00013 0.00000 -0.10115 -0.10127 -0.09903 D106 0.01226 -0.00001 0.00000 -0.05659 -0.05634 -0.04408 D107 -3.11059 -0.00010 0.00000 -0.08361 -0.08344 3.08915 D108 -0.01226 0.00000 0.00000 0.03868 0.03824 0.02598 D109 3.12824 0.00008 0.00000 0.04369 0.04314 -3.11181 Item Value Threshold Converged? Maximum Force 0.013108 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.249363 0.001800 NO RMS Displacement 0.058580 0.001200 NO Predicted change in Energy=-1.057280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130945 -0.665522 -0.732820 2 6 0 -1.122292 -1.265810 0.044530 3 6 0 -1.298369 1.436691 0.035265 4 6 0 -2.195341 0.728543 -0.740094 5 1 0 -2.721746 -1.255649 -1.447674 6 1 0 -2.823260 1.243458 -1.482521 7 6 0 0.406699 -0.625055 -1.234553 8 1 0 0.011933 -1.233759 -2.049312 9 6 0 0.417215 0.783197 -1.166826 10 1 0 0.059715 1.475520 -1.931647 11 1 0 -1.149537 2.519195 -0.104139 12 1 0 -0.892711 -2.341800 -0.036647 13 6 0 -0.890241 0.879141 1.354449 14 1 0 0.054059 1.371281 1.712525 15 1 0 -1.695905 1.152946 2.093033 16 6 0 -0.730534 -0.634791 1.341290 17 1 0 0.325700 -0.918112 1.600469 18 1 0 -1.382827 -1.076494 2.145241 19 6 0 1.553994 -1.104697 -0.410808 20 6 0 1.539803 1.170317 -0.273293 21 8 0 2.033913 -2.199538 -0.165326 22 8 0 1.998076 2.228200 0.127462 23 8 0 2.190714 0.003426 0.180956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407835 0.000000 3 C 2.387978 2.708247 0.000000 4 C 1.395570 2.396771 1.381020 0.000000 5 H 1.099232 2.187470 3.387300 2.171356 0.000000 6 H 2.164615 3.394349 2.160164 1.100281 2.501411 7 C 2.587085 2.093905 2.961502 2.974446 3.198474 8 H 2.578365 2.381527 3.632307 3.230594 2.799187 9 C 2.963151 2.834765 2.194380 2.647742 3.753510 10 H 3.289412 3.580127 2.390532 2.657640 3.928109 11 H 3.391287 3.788022 1.101545 2.169005 4.304228 12 H 2.197223 1.103200 3.800884 3.408619 2.552663 13 C 2.877850 2.523995 1.489186 2.472464 3.970344 14 H 3.860378 3.334705 2.155583 3.389433 4.959103 15 H 3.388441 3.221145 2.114936 2.907949 4.403440 16 C 2.502804 1.494405 2.513797 2.887300 3.482629 17 H 3.397520 2.153722 3.260760 3.813838 4.323428 18 H 3.001969 2.125254 3.282564 3.499071 3.838468 19 C 3.724961 2.719522 3.846246 4.186491 4.402253 20 C 4.129874 3.622496 2.867296 3.790036 5.042349 21 O 4.474516 3.298108 4.936243 5.175964 5.015140 22 O 5.114932 4.685262 3.391392 4.537221 6.074124 23 O 4.467573 3.550435 3.774808 4.540001 5.326346 6 7 8 9 10 6 H 0.000000 7 C 3.739715 0.000000 8 H 3.807384 1.090959 0.000000 9 C 3.288188 1.409919 2.238558 0.000000 10 H 2.926963 2.240257 2.712253 1.091819 0.000000 11 H 2.515709 3.685922 4.383763 2.568600 2.427207 12 H 4.321070 2.463871 2.469202 3.571948 4.366929 13 C 3.452201 3.263065 4.106562 2.841738 3.472249 14 H 4.301584 3.577008 4.575961 2.961146 3.645667 15 H 3.750162 4.319151 5.076622 3.902393 4.402761 16 C 3.985127 2.815735 3.522244 3.101396 3.973666 17 H 4.908479 2.851280 3.676817 3.249730 4.275052 18 H 4.540670 3.850872 4.423163 4.203378 5.021426 19 C 5.081609 1.491609 2.253731 2.329801 3.347139 20 C 4.528124 2.330517 3.356816 1.486092 2.243647 21 O 6.097652 2.504011 2.927548 3.537431 4.530276 22 O 5.177552 3.539581 4.546237 2.502467 2.926381 23 O 5.426304 2.362491 3.354371 2.360054 3.342351 11 12 13 14 15 11 H 0.000000 12 H 4.868243 0.000000 13 C 2.210089 3.508506 0.000000 14 H 2.463051 4.212237 1.123442 0.000000 15 H 2.644375 4.170600 1.126752 1.804115 0.000000 16 C 3.494633 2.199747 1.522390 2.185801 2.166348 17 H 4.110608 2.488284 2.183840 2.308174 2.935777 18 H 4.247719 2.569406 2.166218 2.871147 2.251920 19 C 4.531635 2.767090 3.609159 3.590099 4.682736 20 C 3.013410 4.278795 2.939293 2.488231 4.008692 21 O 5.692499 2.932904 4.509840 4.494095 5.500080 22 O 3.169509 5.410035 3.415822 2.650649 4.320317 23 O 4.191378 3.880070 3.411195 2.963449 4.481433 16 17 18 19 20 16 C 0.000000 17 H 1.123865 0.000000 18 H 1.125578 1.800257 0.000000 19 C 2.917143 2.364055 3.893469 0.000000 20 C 3.319597 3.057216 4.408994 2.279210 0.000000 21 O 3.515748 2.770934 4.274817 1.220353 3.407598 22 O 4.137077 3.855629 5.140325 3.405164 1.220547 23 O 3.207395 2.518438 4.218393 1.408379 1.411262 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.235520 2.233739 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186858 0.980937 -0.571288 2 6 0 1.135497 1.414304 0.258671 3 6 0 1.555410 -1.249040 0.003964 4 6 0 2.377122 -0.395109 -0.705126 5 1 0 2.714933 1.684490 -1.230424 6 1 0 3.041936 -0.781616 -1.492052 7 6 0 -0.341392 0.755096 -1.071247 8 1 0 -0.011176 1.468244 -1.827929 9 6 0 -0.223726 -0.648609 -1.131580 10 1 0 0.187638 -1.233653 -1.956548 11 1 0 1.503859 -2.323580 -0.232902 12 1 0 0.808682 2.467845 0.275779 13 6 0 1.111140 -0.852297 1.368843 14 1 0 0.218744 -1.458649 1.682036 15 1 0 1.945321 -1.117165 2.078460 16 6 0 0.814913 0.635797 1.493337 17 1 0 -0.260100 0.797245 1.778562 18 1 0 1.432213 1.060673 2.333186 19 6 0 -1.519453 1.052004 -0.205847 20 6 0 -1.298048 -1.215361 -0.275372 21 8 0 -2.094144 2.071973 0.138614 22 8 0 -1.654809 -2.342400 0.028338 23 8 0 -2.047543 -0.158343 0.283761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252878 0.8905553 0.6813060 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 471.6326774054 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=899243. SCF Done: E(RAM1) = -0.488871625876E-01 A.U. after 16 cycles Convg = 0.6299D-08 -V/T = 0.9990 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 0.004579552 -0.002562292 0.004947470 2 6 -0.003979506 0.003370823 -0.002507802 3 6 0.014330765 0.005145558 0.008779198 4 6 -0.011132049 -0.009521621 -0.012870797 5 1 0.000031652 -0.000351538 0.001056800 6 1 -0.001084213 0.000083209 0.000178218 7 6 -0.001648960 -0.002435057 0.006299903 8 1 0.002298389 0.000108874 -0.003495204 9 6 -0.001607719 0.007547981 0.001082564 10 1 0.001064999 -0.000769373 -0.001711277 11 1 -0.001139964 0.000517743 0.000600828 12 1 -0.003355699 -0.000477513 -0.000276320 13 6 0.000396601 0.000038291 0.001093493 14 1 0.000345434 -0.000676753 -0.000405669 15 1 0.000546478 0.000545204 0.000276198 16 6 -0.001593369 -0.000619731 -0.000798166 17 1 -0.000254296 0.000522727 0.001002606 18 1 -0.000076480 -0.000327888 -0.000173500 19 6 0.001998702 0.000680957 -0.002241320 20 6 0.000158524 -0.000450730 -0.000967183 21 8 -0.000360797 -0.000225539 0.000604632 22 8 0.000028600 0.000253512 0.000388895 23 8 0.000453356 -0.000396847 -0.000863566 ------------------------------------------------------------------- Cartesian Forces: Max 0.014330765 RMS 0.003695237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015923258 RMS 0.001438060 Search for a saddle point. Step number 24 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 16 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04929 0.00060 0.00162 0.00325 0.00622 Eigenvalues --- 0.00811 0.00929 0.01142 0.01257 0.01304 Eigenvalues --- 0.01602 0.01700 0.02100 0.02138 0.02172 Eigenvalues --- 0.02347 0.02434 0.02496 0.03165 0.03218 Eigenvalues --- 0.03301 0.03378 0.03571 0.03882 0.04215 Eigenvalues --- 0.05167 0.05523 0.05901 0.06318 0.06654 Eigenvalues --- 0.06749 0.09277 0.09667 0.09932 0.10077 Eigenvalues --- 0.10367 0.14079 0.14824 0.16192 0.20528 Eigenvalues --- 0.24130 0.24600 0.25830 0.27636 0.28891 Eigenvalues --- 0.29898 0.31280 0.32195 0.32291 0.32983 Eigenvalues --- 0.34145 0.35799 0.36321 0.36651 0.36737 Eigenvalues --- 0.38232 0.41142 0.43844 0.45383 0.56757 Eigenvalues --- 0.64310 1.18821 1.19446 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42319 -0.39842 -0.27290 -0.22048 -0.21808 R5 D40 D72 D8 D4 1 -0.18990 0.13459 0.13032 0.12827 0.12364 RFO step: Lambda0=2.245718488D-04 Lambda=-2.71346035D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.03599368 RMS(Int)= 0.00070682 Iteration 2 RMS(Cart)= 0.00071368 RMS(Int)= 0.00028265 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00028265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66042 -0.00535 0.00000 -0.01965 -0.01960 2.64083 R2 2.63725 -0.00155 0.00000 0.00245 0.00270 2.63995 R3 2.07725 -0.00052 0.00000 0.00055 0.00055 2.07780 R4 3.95691 0.00109 0.00000 0.13961 0.13922 4.09613 R5 4.50043 0.00132 0.00000 0.10003 0.10030 4.60074 R6 2.08475 -0.00082 0.00000 -0.00241 -0.00215 2.08260 R7 2.82402 0.00015 0.00000 -0.00677 -0.00617 2.81784 R8 2.60975 0.01592 0.00000 0.01584 0.01603 2.62577 R9 5.59643 -0.00024 0.00000 -0.07457 -0.07551 5.52092 R10 4.14678 -0.00077 0.00000 -0.07187 -0.07189 4.07488 R11 2.08162 0.00106 0.00000 0.00020 0.00038 2.08199 R12 2.81415 0.00041 0.00000 0.00205 0.00208 2.81624 R13 2.07923 0.00054 0.00000 -0.00123 -0.00123 2.07800 R14 2.06161 0.00142 0.00000 0.00087 0.00083 2.06244 R15 2.66436 0.00352 0.00000 -0.00196 -0.00214 2.66222 R16 4.65604 0.00145 0.00000 0.17833 0.17814 4.83418 R17 2.81873 -0.00006 0.00000 -0.00715 -0.00720 2.81154 R18 2.06324 0.00036 0.00000 0.00212 0.00212 2.06536 R19 4.85395 -0.00077 0.00000 -0.04847 -0.04828 4.80567 R20 2.80831 -0.00040 0.00000 0.00549 0.00555 2.81385 R21 2.12300 -0.00014 0.00000 0.00055 0.00055 2.12355 R22 2.12925 -0.00008 0.00000 -0.00081 -0.00081 2.12844 R23 2.87690 -0.00021 0.00000 -0.00244 -0.00166 2.87524 R24 2.12380 -0.00014 0.00000 0.00059 0.00059 2.12439 R25 2.12703 0.00005 0.00000 0.00049 0.00049 2.12752 R26 2.30613 0.00018 0.00000 0.00021 0.00021 2.30634 R27 2.66145 0.00005 0.00000 0.00359 0.00354 2.66499 R28 2.30650 0.00036 0.00000 -0.00008 -0.00008 2.30642 R29 2.66690 0.00059 0.00000 -0.00384 -0.00383 2.66307 A1 2.05090 0.00294 0.00000 0.00742 0.00759 2.05849 A2 2.11209 -0.00199 0.00000 -0.00181 -0.00201 2.11008 A3 2.10376 -0.00091 0.00000 -0.00221 -0.00236 2.10140 A4 1.62622 0.00079 0.00000 -0.01919 -0.01879 1.60743 A5 1.42025 -0.00007 0.00000 -0.00109 -0.00103 1.41922 A6 2.12274 -0.00209 0.00000 -0.00987 -0.01032 2.11242 A7 2.07934 0.00159 0.00000 0.01279 0.01205 2.09139 A8 1.78179 -0.00055 0.00000 -0.03508 -0.03502 1.74677 A9 1.41954 0.00027 0.00000 0.01973 0.01987 1.43941 A10 2.25543 -0.00035 0.00000 -0.04750 -0.04745 2.20798 A11 2.00549 0.00013 0.00000 0.00629 0.00720 2.01269 A12 1.34512 -0.00067 0.00000 0.01949 0.01978 1.36490 A13 1.61833 0.00003 0.00000 0.00811 0.00800 1.62634 A14 2.11836 0.00056 0.00000 -0.00698 -0.00753 2.11083 A15 2.07529 -0.00086 0.00000 0.00502 0.00454 2.07983 A16 2.15567 0.00052 0.00000 0.01796 0.01789 2.17357 A17 1.53217 0.00024 0.00000 -0.00086 -0.00136 1.53082 A18 1.73099 0.00077 0.00000 0.01741 0.01730 1.74829 A19 2.02974 0.00014 0.00000 -0.01069 -0.01026 2.01948 A20 2.07068 -0.00415 0.00000 -0.00663 -0.00630 2.06438 A21 2.09132 0.00189 0.00000 0.00618 0.00596 2.09728 A22 2.10544 0.00231 0.00000 0.00252 0.00235 2.10779 A23 1.08230 0.00015 0.00000 0.00532 0.00494 1.08724 A24 1.85641 0.00043 0.00000 0.00721 0.00615 1.86257 A25 1.69703 0.00103 0.00000 0.01449 0.01502 1.71205 A26 2.09477 0.00041 0.00000 0.01823 0.01816 2.11293 A27 1.54377 -0.00023 0.00000 -0.01577 -0.01541 1.52836 A28 2.01519 0.00008 0.00000 -0.01780 -0.01763 1.99756 A29 2.20914 0.00002 0.00000 -0.00724 -0.00718 2.20196 A30 1.35257 -0.00007 0.00000 -0.01636 -0.01607 1.33650 A31 2.10755 -0.00014 0.00000 0.00097 0.00082 2.10837 A32 2.31383 0.00007 0.00000 -0.01036 -0.01147 2.30236 A33 1.86389 -0.00043 0.00000 0.00374 0.00388 1.86777 A34 1.48378 0.00119 0.00000 0.03783 0.03776 1.52154 A35 1.50967 0.00108 0.00000 0.03932 0.03954 1.54920 A36 1.75547 0.00054 0.00000 -0.00889 -0.00866 1.74680 A37 2.21088 -0.00034 0.00000 -0.01286 -0.01279 2.19809 A38 2.33281 -0.00077 0.00000 0.00092 0.00008 2.33289 A39 1.86994 -0.00018 0.00000 -0.00272 -0.00291 1.86703 A40 1.22551 0.00086 0.00000 0.04730 0.04745 1.27296 A41 2.09827 0.00027 0.00000 0.00162 0.00129 2.09956 A42 1.60676 0.00051 0.00000 -0.02150 -0.02122 1.58554 A43 1.92697 0.00022 0.00000 -0.00039 -0.00033 1.92665 A44 1.86892 0.00030 0.00000 0.00064 0.00068 1.86960 A45 1.97514 -0.00062 0.00000 0.00415 0.00393 1.97907 A46 1.86047 -0.00013 0.00000 -0.00311 -0.00314 1.85733 A47 1.92859 0.00030 0.00000 -0.00654 -0.00638 1.92221 A48 1.89899 -0.00006 0.00000 0.00519 0.00515 1.90414 A49 1.98221 0.00087 0.00000 -0.00093 -0.00057 1.98165 A50 1.91776 0.00067 0.00000 0.00121 0.00109 1.91885 A51 1.87776 -0.00074 0.00000 -0.00065 -0.00076 1.87701 A52 1.92548 -0.00108 0.00000 -0.00264 -0.00273 1.92275 A53 1.89998 0.00026 0.00000 0.00341 0.00328 1.90327 A54 1.85563 -0.00002 0.00000 -0.00027 -0.00020 1.85543 A55 2.34908 0.00001 0.00000 0.00433 0.00437 2.35345 A56 1.90368 -0.00002 0.00000 -0.00020 -0.00030 1.90338 A57 2.03038 0.00001 0.00000 -0.00419 -0.00414 2.02623 A58 2.35579 0.00020 0.00000 -0.00295 -0.00298 2.35282 A59 1.90345 -0.00017 0.00000 -0.00002 0.00004 1.90349 A60 2.02393 -0.00003 0.00000 0.00298 0.00295 2.02688 A61 1.88263 0.00079 0.00000 -0.00015 -0.00020 1.88243 D1 -1.22430 0.00039 0.00000 0.02732 0.02725 -1.19705 D2 -1.65439 0.00057 0.00000 0.03086 0.03097 -1.62342 D3 -2.94931 -0.00040 0.00000 0.00425 0.00422 -2.94509 D4 0.62100 0.00055 0.00000 -0.02221 -0.02241 0.59859 D5 1.72443 0.00060 0.00000 0.04689 0.04681 1.77124 D6 1.29433 0.00079 0.00000 0.05042 0.05053 1.34486 D7 -0.00058 -0.00018 0.00000 0.02382 0.02378 0.02319 D8 -2.71346 0.00077 0.00000 -0.00265 -0.00285 -2.71631 D9 -0.02932 0.00000 0.00000 0.01583 0.01567 -0.01365 D10 2.92374 0.00057 0.00000 0.02832 0.02820 2.95194 D11 -2.97901 -0.00008 0.00000 -0.00368 -0.00382 -2.98283 D12 -0.02595 0.00048 0.00000 0.00882 0.00871 -0.01724 D13 1.03965 0.00223 0.00000 0.00000 -0.00001 1.03964 D14 1.12898 0.00175 0.00000 -0.03940 -0.03948 1.08951 D15 3.04754 0.00176 0.00000 -0.02847 -0.02826 3.01929 D16 -1.06703 0.00046 0.00000 -0.00117 -0.00170 -1.06873 D17 -0.97769 -0.00002 0.00000 -0.04057 -0.04117 -1.01886 D18 0.94087 -0.00001 0.00000 -0.02963 -0.02995 0.91092 D19 -0.53396 -0.00128 0.00000 0.00384 0.00403 -0.52993 D20 -2.69997 -0.00102 0.00000 0.00705 0.00719 -2.69278 D21 1.57005 -0.00093 0.00000 0.00710 0.00728 1.57733 D22 1.22215 -0.00017 0.00000 -0.03618 -0.03594 1.18621 D23 -0.94387 0.00009 0.00000 -0.03296 -0.03278 -0.97665 D24 -2.95703 0.00018 0.00000 -0.03292 -0.03269 -2.98972 D25 1.27243 -0.00012 0.00000 -0.02189 -0.02221 1.25022 D26 -0.89359 0.00014 0.00000 -0.01867 -0.01904 -0.91263 D27 -2.90675 0.00023 0.00000 -0.01863 -0.01896 -2.92570 D28 3.00856 0.00017 0.00000 -0.01689 -0.01685 2.99171 D29 0.84255 0.00043 0.00000 -0.01367 -0.01369 0.82886 D30 -1.17061 0.00052 0.00000 -0.01363 -0.01360 -1.18421 D31 0.77265 0.00027 0.00000 0.02133 0.02121 0.79387 D32 -2.17883 -0.00025 0.00000 0.00833 0.00821 -2.17062 D33 1.15577 0.00087 0.00000 0.03789 0.03787 1.19364 D34 -1.79571 0.00035 0.00000 0.02489 0.02487 -1.77085 D35 2.89437 0.00055 0.00000 0.05292 0.05272 2.94709 D36 -0.05712 0.00003 0.00000 0.03992 0.03972 -0.01740 D37 -0.62526 0.00010 0.00000 0.01230 0.01239 -0.61287 D38 2.70645 -0.00041 0.00000 -0.00070 -0.00062 2.70583 D39 -1.09628 0.00106 0.00000 0.01497 0.01499 -1.08129 D40 0.19143 0.00063 0.00000 -0.01257 -0.01268 0.17875 D41 -1.11037 0.00094 0.00000 0.01956 0.01971 -1.09066 D42 -2.57179 -0.00026 0.00000 -0.01627 -0.01616 -2.58795 D43 3.10560 0.00074 0.00000 0.00915 0.00893 3.11454 D44 -1.88987 0.00032 0.00000 -0.01839 -0.01874 -1.90861 D45 3.09151 0.00062 0.00000 0.01374 0.01365 3.10516 D46 1.63009 -0.00058 0.00000 -0.02209 -0.02221 1.60788 D47 1.00411 0.00022 0.00000 0.01695 0.01663 1.02075 D48 2.29182 -0.00021 0.00000 -0.01059 -0.01104 2.28078 D49 0.99002 0.00010 0.00000 0.02154 0.02135 1.01138 D50 -0.47139 -0.00110 0.00000 -0.01429 -0.01451 -0.48591 D51 1.28831 0.00038 0.00000 -0.04271 -0.04262 1.24569 D52 -2.89865 0.00087 0.00000 -0.03430 -0.03442 -2.93307 D53 -2.90293 -0.00038 0.00000 -0.03327 -0.03341 -2.93633 D54 -0.80670 0.00012 0.00000 -0.02486 -0.02520 -0.83191 D55 2.82998 -0.00047 0.00000 -0.03446 -0.03450 2.79548 D56 -1.43443 -0.00034 0.00000 -0.03800 -0.03802 -1.47244 D57 0.65798 -0.00058 0.00000 -0.02863 -0.02876 0.62921 D58 1.54000 -0.00001 0.00000 -0.05556 -0.05578 1.48423 D59 -2.72441 0.00013 0.00000 -0.05910 -0.05929 -2.78369 D60 -0.63200 -0.00011 0.00000 -0.04973 -0.05003 -0.68204 D61 1.11448 -0.00074 0.00000 -0.05528 -0.05525 1.05923 D62 3.13326 -0.00061 0.00000 -0.05882 -0.05876 3.07450 D63 -1.05753 -0.00085 0.00000 -0.04945 -0.04951 -1.10703 D64 -0.67079 -0.00079 0.00000 -0.07248 -0.07242 -0.74320 D65 1.34799 -0.00066 0.00000 -0.07602 -0.07593 1.27206 D66 -2.84279 -0.00090 0.00000 -0.06665 -0.06667 -2.90946 D67 -1.85337 0.00024 0.00000 0.00664 0.00724 -1.84613 D68 -0.15493 0.00062 0.00000 0.07118 0.07166 -0.08327 D69 1.76950 0.00068 0.00000 0.03560 0.03597 1.80548 D70 -0.03460 0.00036 0.00000 -0.00895 -0.00882 -0.04341 D71 1.66385 0.00074 0.00000 0.05559 0.05560 1.71945 D72 -2.69491 0.00081 0.00000 0.02001 0.01991 -2.67500 D73 -1.92643 0.00040 0.00000 0.03957 0.03912 -1.88731 D74 -0.22798 0.00078 0.00000 0.10411 0.10354 -0.12445 D75 1.69644 0.00084 0.00000 0.06853 0.06785 1.76430 D76 2.63137 -0.00090 0.00000 -0.01354 -0.01330 2.61808 D77 -1.95337 -0.00052 0.00000 0.05100 0.05112 -1.90225 D78 -0.02894 -0.00046 0.00000 0.01543 0.01543 -0.01350 D79 1.28577 -0.00050 0.00000 -0.02217 -0.02163 1.26414 D80 -1.86635 -0.00045 0.00000 -0.02918 -0.02857 -1.89492 D81 2.37460 0.00015 0.00000 -0.00754 -0.00778 2.36681 D82 -0.77752 0.00020 0.00000 -0.01455 -0.01473 -0.79224 D83 -0.38563 -0.00089 0.00000 -0.01527 -0.01532 -0.40095 D84 2.74544 -0.00084 0.00000 -0.02228 -0.02227 2.72317 D85 -3.08506 0.00023 0.00000 -0.00824 -0.00843 -3.09349 D86 0.04601 0.00028 0.00000 -0.01525 -0.01538 0.03063 D87 0.87545 -0.00016 0.00000 -0.01044 -0.01030 0.86515 D88 -2.27666 -0.00011 0.00000 -0.01745 -0.01724 -2.29391 D89 -1.16542 -0.00069 0.00000 -0.01603 -0.01626 -1.18168 D90 1.98102 -0.00056 0.00000 -0.02086 -0.02115 1.95987 D91 3.13973 0.00036 0.00000 -0.00610 -0.00591 3.13382 D92 0.00298 0.00048 0.00000 -0.01092 -0.01079 -0.00781 D93 0.44228 0.00096 0.00000 0.02530 0.02543 0.46771 D94 -2.69447 0.00109 0.00000 0.02047 0.02054 -2.67393 D95 -0.74842 -0.00032 0.00000 -0.01672 -0.01699 -0.76541 D96 2.39801 -0.00019 0.00000 -0.02154 -0.02188 2.37614 D97 -0.08270 -0.00022 0.00000 0.01692 0.01693 -0.06577 D98 2.07911 0.00047 0.00000 0.01578 0.01584 2.09496 D99 -2.17414 -0.00002 0.00000 0.01596 0.01596 -2.15818 D100 -2.25383 -0.00029 0.00000 0.01941 0.01938 -2.23445 D101 -0.09201 0.00040 0.00000 0.01826 0.01829 -0.07372 D102 1.93792 -0.00009 0.00000 0.01844 0.01841 1.95633 D103 1.99241 -0.00027 0.00000 0.02384 0.02379 2.01620 D104 -2.12896 0.00042 0.00000 0.02269 0.02270 -2.10625 D105 -0.09903 -0.00007 0.00000 0.02287 0.02282 -0.07621 D106 -0.04408 -0.00002 0.00000 0.00847 0.00864 -0.03545 D107 3.08915 0.00002 0.00000 0.00295 0.00321 3.09236 D108 0.02598 -0.00029 0.00000 0.00119 0.00102 0.02700 D109 -3.11181 -0.00019 0.00000 -0.00259 -0.00282 -3.11463 Item Value Threshold Converged? Maximum Force 0.015923 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.172759 0.001800 NO RMS Displacement 0.036117 0.001200 NO Predicted change in Energy=-1.472181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148082 -0.670472 -0.733202 2 6 0 -1.179591 -1.292823 0.059018 3 6 0 -1.263406 1.415975 0.032139 4 6 0 -2.181437 0.726027 -0.750102 5 1 0 -2.752529 -1.250146 -1.445643 6 1 0 -2.801385 1.255041 -1.488337 7 6 0 0.426080 -0.608320 -1.226153 8 1 0 0.049573 -1.228440 -2.041533 9 6 0 0.411821 0.799559 -1.177583 10 1 0 0.055624 1.465136 -1.967931 11 1 0 -1.125863 2.503132 -0.081927 12 1 0 -0.984131 -2.373993 -0.027081 13 6 0 -0.859792 0.847996 1.349505 14 1 0 0.113600 1.296387 1.687483 15 1 0 -1.635655 1.168463 2.100464 16 6 0 -0.764751 -0.670542 1.349043 17 1 0 0.279338 -0.993573 1.612308 18 1 0 -1.435311 -1.080923 2.154925 19 6 0 1.570727 -1.061205 -0.390552 20 6 0 1.537255 1.215499 -0.295770 21 8 0 2.063379 -2.144603 -0.120239 22 8 0 1.982514 2.286921 0.082957 23 8 0 2.200135 0.065588 0.177772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397465 0.000000 3 C 2.391999 2.710228 0.000000 4 C 1.397000 2.394604 1.389500 0.000000 5 H 1.099523 2.177145 3.392570 2.171448 0.000000 6 H 2.169017 3.393543 2.168669 1.099628 2.506028 7 C 2.621674 2.167577 2.921546 2.967533 3.250180 8 H 2.617775 2.434605 3.607902 3.234987 2.864843 9 C 2.985225 2.905140 2.156336 2.629285 3.779717 10 H 3.307824 3.638766 2.396359 2.652137 3.940973 11 H 3.397184 3.798951 1.101744 2.172280 4.311945 12 H 2.180682 1.102065 3.800706 3.400945 2.530332 13 C 2.881511 2.520066 1.490288 2.483943 3.974607 14 H 3.852721 3.320881 2.156528 3.396223 4.951364 15 H 3.416713 3.230081 2.116081 2.935874 4.435308 16 C 2.499870 1.491137 2.517230 2.892026 3.478142 17 H 3.390897 2.151914 3.268473 3.820134 4.313827 18 H 3.002964 2.122056 3.281810 3.501565 3.837680 19 C 3.754946 2.796427 3.787796 4.171596 4.454150 20 C 4.162925 3.714674 2.826909 3.778184 5.079750 21 O 4.503908 3.357754 4.875288 5.162917 5.074417 22 O 5.145300 4.776406 3.361120 4.524253 6.104760 23 O 4.503182 3.644438 3.720332 4.527174 5.375454 6 7 8 9 10 6 H 0.000000 7 C 3.735959 0.000000 8 H 3.821212 1.091398 0.000000 9 C 3.260173 1.408788 2.233923 0.000000 10 H 2.904592 2.233090 2.694588 1.092941 0.000000 11 H 2.518551 3.660453 4.375653 2.543049 2.455679 12 H 4.313650 2.558139 2.537490 3.652913 4.425710 13 C 3.462487 3.226195 4.078930 2.829403 3.496316 14 H 4.310995 3.494972 4.503822 2.923077 3.659766 15 H 3.774376 4.298150 5.073586 3.882504 4.415911 16 C 3.988292 2.837884 3.531343 3.151089 4.029448 17 H 4.915396 2.868243 3.668584 3.319091 4.348955 18 H 4.538309 3.888422 4.453864 4.248967 5.069837 19 C 5.068086 1.487801 2.251137 2.329146 3.341566 20 C 4.499731 2.329515 3.351675 1.489027 2.248037 21 O 6.090583 2.502791 2.930212 3.537472 4.524960 22 O 5.139984 3.538175 4.539547 2.503654 2.931617 23 O 5.404250 2.360600 3.350335 2.360882 3.340913 11 12 13 14 15 11 H 0.000000 12 H 4.879493 0.000000 13 C 2.204374 3.505947 0.000000 14 H 2.474533 4.197194 1.123733 0.000000 15 H 2.608459 4.183292 1.126322 1.801890 0.000000 16 C 3.500041 2.200816 1.521509 2.180562 2.169112 17 H 4.131824 2.487872 2.181298 2.297180 2.929146 18 H 4.236121 2.576188 2.168099 2.875627 2.258947 19 C 4.480106 2.895310 3.546867 3.464057 4.632220 20 C 2.965792 4.394774 2.930499 2.442669 3.976368 21 O 5.636859 3.057550 4.434041 4.348553 5.439741 22 O 3.120247 5.526049 3.428317 2.654902 4.290970 23 O 4.131746 4.016600 3.368719 2.854421 4.430164 16 17 18 19 20 16 C 0.000000 17 H 1.124179 0.000000 18 H 1.125837 1.800579 0.000000 19 C 2.938242 2.384052 3.939049 0.000000 20 C 3.400264 3.178540 4.485043 2.278922 0.000000 21 O 3.511405 2.740327 4.306811 1.220461 3.405570 22 O 4.230488 4.000171 5.226563 3.406425 1.220506 23 O 3.271744 2.620911 4.294193 1.410252 1.409236 21 22 23 21 O 0.000000 22 O 4.436918 0.000000 23 O 2.234381 2.233981 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261776 0.833679 -0.610375 2 6 0 1.283372 1.387558 0.219595 3 6 0 1.437399 -1.312885 0.048660 4 6 0 2.331310 -0.558612 -0.701478 5 1 0 2.845606 1.465916 -1.294750 6 1 0 2.959275 -1.031358 -1.470473 7 6 0 -0.313508 0.729811 -1.090264 8 1 0 0.040645 1.401852 -1.873901 9 6 0 -0.262280 -0.677801 -1.116477 10 1 0 0.105193 -1.291073 -1.943145 11 1 0 1.327326 -2.395746 -0.122033 12 1 0 1.059224 2.466238 0.192118 13 6 0 1.029001 -0.826133 1.396711 14 1 0 0.070150 -1.317260 1.716360 15 1 0 1.818522 -1.165259 2.124895 16 6 0 0.894501 0.687274 1.477321 17 1 0 -0.155640 0.968307 1.763683 18 1 0 1.560162 1.072044 2.299730 19 6 0 -1.463273 1.107585 -0.224885 20 6 0 -1.369899 -1.169273 -0.251123 21 8 0 -1.981900 2.161824 0.105466 22 8 0 -1.784304 -2.270573 0.072980 23 8 0 -2.058903 -0.063861 0.286729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205547 0.8863063 0.6789986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 471.0637189198 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=899243. SCF Done: E(RAM1) = -0.501363678636E-01 A.U. after 16 cycles Convg = 0.3062D-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 0.001595743 -0.000840803 0.001859738 2 6 -0.001376427 0.001536290 -0.000883420 3 6 0.004361540 0.002241300 0.004595694 4 6 -0.004648451 -0.003624643 -0.004805168 5 1 0.000229108 -0.000095578 0.000266514 6 1 -0.000472263 0.000085306 0.000077328 7 6 -0.000448216 -0.001848223 0.002698589 8 1 0.000445666 -0.000358443 -0.000705794 9 6 0.000244642 0.003148931 -0.000575578 10 1 0.000536435 -0.000116731 -0.000573443 11 1 -0.000490969 0.000521888 -0.000163606 12 1 -0.000758453 -0.000118528 -0.000847427 13 6 0.000328504 0.000135822 0.000532923 14 1 0.000111405 -0.000153738 -0.000229118 15 1 0.000204854 0.000137137 0.000183535 16 6 -0.000493885 -0.000393952 -0.000697710 17 1 -0.000150272 0.000215713 0.000658610 18 1 -0.000088059 -0.000210984 -0.000134244 19 6 0.001230503 -0.000029246 -0.001339215 20 6 -0.000253844 0.000033938 -0.000015137 21 8 -0.000438032 -0.000162655 0.000640372 22 8 0.000150632 0.000131367 0.000011833 23 8 0.000179838 -0.000234169 -0.000555275 ------------------------------------------------------------------- Cartesian Forces: Max 0.004805168 RMS 0.001455219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006225705 RMS 0.000572735 Search for a saddle point. Step number 25 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 11 12 13 14 15 16 20 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04891 0.00039 0.00193 0.00589 0.00682 Eigenvalues --- 0.00816 0.00953 0.01171 0.01268 0.01307 Eigenvalues --- 0.01603 0.01704 0.02102 0.02143 0.02192 Eigenvalues --- 0.02362 0.02433 0.02528 0.03194 0.03238 Eigenvalues --- 0.03307 0.03377 0.03600 0.03907 0.04240 Eigenvalues --- 0.05133 0.05536 0.05915 0.06314 0.06653 Eigenvalues --- 0.06749 0.09280 0.09664 0.09968 0.10135 Eigenvalues --- 0.10380 0.14084 0.14831 0.16203 0.20563 Eigenvalues --- 0.24235 0.24525 0.25856 0.27671 0.28917 Eigenvalues --- 0.29901 0.31306 0.32195 0.32291 0.33005 Eigenvalues --- 0.34169 0.35826 0.36367 0.36661 0.36768 Eigenvalues --- 0.38247 0.41148 0.44393 0.45613 0.56800 Eigenvalues --- 0.64401 1.18822 1.19449 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42445 -0.39376 -0.26984 -0.22278 -0.22146 R5 D40 D72 D8 D4 1 -0.18831 0.13647 0.13085 0.12913 0.12490 RFO step: Lambda0=1.485051811D-05 Lambda=-5.91687604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04338060 RMS(Int)= 0.00103111 Iteration 2 RMS(Cart)= 0.00103718 RMS(Int)= 0.00055321 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00055321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 -0.00186 0.00000 -0.01253 -0.01237 2.62846 R2 2.63995 -0.00058 0.00000 -0.00056 -0.00015 2.63979 R3 2.07780 -0.00025 0.00000 0.00049 0.00049 2.07828 R4 4.09613 0.00032 0.00000 0.01100 0.00965 4.10578 R5 4.60074 0.00017 0.00000 -0.04556 -0.04482 4.55592 R6 2.08260 -0.00012 0.00000 0.00163 0.00267 2.08527 R7 2.81784 -0.00005 0.00000 -0.00300 -0.00273 2.81511 R8 2.62577 0.00623 0.00000 0.01340 0.01362 2.63939 R9 5.52092 0.00050 0.00000 0.01539 0.01345 5.53437 R10 4.07488 0.00034 0.00000 0.03886 0.03875 4.11363 R11 2.08199 0.00064 0.00000 0.00145 0.00172 2.08371 R12 2.81624 0.00026 0.00000 -0.00181 -0.00161 2.81462 R13 2.07800 0.00026 0.00000 -0.00025 -0.00025 2.07775 R14 2.06244 0.00050 0.00000 0.00203 0.00246 2.06490 R15 2.66222 0.00200 0.00000 -0.00049 -0.00008 2.66214 R16 4.83418 0.00015 0.00000 -0.00923 -0.00946 4.82472 R17 2.81154 0.00001 0.00000 0.00083 0.00078 2.81232 R18 2.06536 0.00017 0.00000 -0.00084 -0.00084 2.06451 R19 4.80567 0.00007 0.00000 0.02606 0.02697 4.83263 R20 2.81385 -0.00018 0.00000 -0.00202 -0.00205 2.81180 R21 2.12355 -0.00003 0.00000 0.00007 0.00007 2.12362 R22 2.12844 0.00002 0.00000 0.00014 0.00014 2.12858 R23 2.87524 0.00016 0.00000 0.00326 0.00384 2.87907 R24 2.12439 -0.00005 0.00000 0.00011 0.00011 2.12450 R25 2.12752 0.00003 0.00000 0.00037 0.00037 2.12789 R26 2.30634 0.00011 0.00000 0.00016 0.00016 2.30650 R27 2.66499 0.00009 0.00000 -0.00072 -0.00062 2.66437 R28 2.30642 0.00017 0.00000 -0.00012 -0.00012 2.30630 R29 2.66307 0.00042 0.00000 0.00183 0.00193 2.66500 A1 2.05849 0.00123 0.00000 0.00655 0.00643 2.06492 A2 2.11008 -0.00085 0.00000 -0.00505 -0.00498 2.10510 A3 2.10140 -0.00036 0.00000 -0.00177 -0.00176 2.09964 A4 1.60743 0.00037 0.00000 0.02275 0.02246 1.62989 A5 1.41922 0.00006 0.00000 0.04720 0.04779 1.46701 A6 2.11242 -0.00083 0.00000 -0.01443 -0.01424 2.09818 A7 2.09139 0.00053 0.00000 0.00113 0.00113 2.09252 A8 1.74677 -0.00012 0.00000 -0.01518 -0.01524 1.73154 A9 1.43941 -0.00018 0.00000 -0.04396 -0.04341 1.39601 A10 2.20798 -0.00002 0.00000 -0.01425 -0.01597 2.19201 A11 2.01269 0.00020 0.00000 0.01408 0.01400 2.02669 A12 1.36490 -0.00026 0.00000 0.01861 0.01846 1.38336 A13 1.62634 0.00006 0.00000 -0.01105 -0.01160 1.61473 A14 2.11083 0.00013 0.00000 -0.00535 -0.00527 2.10556 A15 2.07983 -0.00035 0.00000 0.00486 0.00490 2.08473 A16 2.17357 0.00012 0.00000 -0.00418 -0.00447 2.16910 A17 1.53082 0.00003 0.00000 -0.02448 -0.02459 1.50623 A18 1.74829 0.00031 0.00000 0.00492 0.00439 1.75268 A19 2.01948 0.00020 0.00000 0.00523 0.00524 2.02473 A20 2.06438 -0.00163 0.00000 -0.00726 -0.00733 2.05705 A21 2.09728 0.00075 0.00000 0.00473 0.00469 2.10196 A22 2.10779 0.00089 0.00000 0.00347 0.00350 2.11129 A23 1.08724 0.00002 0.00000 -0.00410 -0.00360 1.08364 A24 1.86257 0.00024 0.00000 0.00992 0.00826 1.87083 A25 1.71205 0.00042 0.00000 0.03906 0.03916 1.75122 A26 2.11293 0.00008 0.00000 0.03509 0.03509 2.14802 A27 1.52836 -0.00002 0.00000 -0.00195 -0.00130 1.52705 A28 1.99756 0.00009 0.00000 -0.02787 -0.02814 1.96942 A29 2.20196 0.00002 0.00000 0.00401 0.00395 2.20591 A30 1.33650 -0.00023 0.00000 -0.05920 -0.05799 1.27851 A31 2.10837 -0.00009 0.00000 -0.00983 -0.00980 2.09856 A32 2.30236 0.00021 0.00000 0.01531 0.01182 2.31418 A33 1.86777 -0.00013 0.00000 -0.00054 -0.00052 1.86724 A34 1.52154 0.00045 0.00000 0.06199 0.06234 1.58388 A35 1.54920 0.00050 0.00000 0.01741 0.01789 1.56709 A36 1.74680 0.00026 0.00000 -0.02640 -0.02615 1.72065 A37 2.19809 0.00003 0.00000 0.00451 0.00465 2.20274 A38 2.33289 -0.00050 0.00000 -0.01071 -0.01307 2.31982 A39 1.86703 -0.00010 0.00000 0.00221 0.00217 1.86921 A40 1.27296 0.00032 0.00000 0.03703 0.03767 1.31062 A41 2.09956 0.00001 0.00000 0.00124 0.00110 2.10066 A42 1.58554 0.00030 0.00000 -0.04491 -0.04452 1.54102 A43 1.92665 0.00009 0.00000 -0.00190 -0.00172 1.92493 A44 1.86960 0.00011 0.00000 0.00029 0.00033 1.86992 A45 1.97907 -0.00028 0.00000 0.00212 0.00177 1.98084 A46 1.85733 -0.00005 0.00000 0.00148 0.00143 1.85875 A47 1.92221 0.00015 0.00000 0.00026 0.00005 1.92226 A48 1.90414 -0.00001 0.00000 -0.00231 -0.00187 1.90227 A49 1.98165 0.00039 0.00000 -0.00220 -0.00241 1.97924 A50 1.91885 0.00033 0.00000 0.00718 0.00720 1.92605 A51 1.87701 -0.00035 0.00000 -0.00044 -0.00033 1.87668 A52 1.92275 -0.00047 0.00000 -0.00450 -0.00475 1.91800 A53 1.90327 0.00012 0.00000 0.00462 0.00501 1.90828 A54 1.85543 -0.00005 0.00000 -0.00476 -0.00479 1.85063 A55 2.35345 0.00007 0.00000 0.00045 0.00047 2.35392 A56 1.90338 -0.00016 0.00000 -0.00080 -0.00091 1.90248 A57 2.02623 0.00009 0.00000 0.00053 0.00055 2.02678 A58 2.35282 0.00015 0.00000 0.00209 0.00209 2.35491 A59 1.90349 -0.00018 0.00000 -0.00205 -0.00212 1.90137 A60 2.02688 0.00003 0.00000 -0.00004 -0.00002 2.02686 A61 1.88243 0.00058 0.00000 0.00168 0.00180 1.88423 D1 -1.19705 0.00001 0.00000 0.00487 0.00511 -1.19193 D2 -1.62342 0.00003 0.00000 -0.01108 -0.01028 -1.63370 D3 -2.94509 -0.00005 0.00000 0.00640 0.00672 -2.93837 D4 0.59859 0.00018 0.00000 0.00094 0.00100 0.59959 D5 1.77124 0.00006 0.00000 0.00301 0.00298 1.77421 D6 1.34486 0.00009 0.00000 -0.01293 -0.01242 1.33244 D7 0.02319 0.00000 0.00000 0.00454 0.00458 0.02778 D8 -2.71631 0.00023 0.00000 -0.00092 -0.00114 -2.71745 D9 -0.01365 0.00005 0.00000 0.00886 0.00896 -0.00469 D10 2.95194 0.00019 0.00000 0.01516 0.01483 2.96677 D11 -2.98283 0.00005 0.00000 0.01106 0.01142 -2.97141 D12 -0.01724 0.00019 0.00000 0.01735 0.01730 0.00005 D13 1.03964 0.00078 0.00000 -0.00663 -0.00658 1.03306 D14 1.08951 0.00058 0.00000 -0.07449 -0.07507 1.01443 D15 3.01929 0.00066 0.00000 -0.05782 -0.05800 2.96129 D16 -1.06873 0.00016 0.00000 -0.01074 -0.01043 -1.07916 D17 -1.01886 -0.00004 0.00000 -0.07860 -0.07892 -1.09779 D18 0.91092 0.00004 0.00000 -0.06194 -0.06185 0.84907 D19 -0.52993 -0.00050 0.00000 -0.02422 -0.02444 -0.55437 D20 -2.69278 -0.00043 0.00000 -0.02222 -0.02197 -2.71475 D21 1.57733 -0.00035 0.00000 -0.02008 -0.01987 1.55747 D22 1.18621 0.00001 0.00000 -0.00621 -0.00684 1.17936 D23 -0.97665 0.00008 0.00000 -0.00421 -0.00438 -0.98102 D24 -2.98972 0.00016 0.00000 -0.00208 -0.00227 -2.99199 D25 1.25022 0.00004 0.00000 0.03460 0.03388 1.28410 D26 -0.91263 0.00012 0.00000 0.03659 0.03635 -0.87629 D27 -2.92570 0.00020 0.00000 0.03873 0.03845 -2.88725 D28 2.99171 -0.00005 0.00000 -0.02321 -0.02379 2.96792 D29 0.82886 0.00003 0.00000 -0.02121 -0.02133 0.80753 D30 -1.18421 0.00011 0.00000 -0.01908 -0.01922 -1.20343 D31 0.79387 -0.00002 0.00000 -0.01383 -0.01409 0.77977 D32 -2.17062 -0.00014 0.00000 -0.02030 -0.02012 -2.19073 D33 1.19364 0.00032 0.00000 0.00563 0.00454 1.19818 D34 -1.77085 0.00020 0.00000 -0.00084 -0.00148 -1.77233 D35 2.94709 -0.00001 0.00000 -0.00872 -0.00940 2.93768 D36 -0.01740 -0.00014 0.00000 -0.01518 -0.01543 -0.03282 D37 -0.61287 -0.00001 0.00000 0.00548 0.00536 -0.60751 D38 2.70583 -0.00013 0.00000 -0.00098 -0.00066 2.70517 D39 -1.08129 0.00039 0.00000 0.01943 0.01935 -1.06194 D40 0.17875 0.00009 0.00000 -0.05248 -0.05324 0.12551 D41 -1.09066 0.00040 0.00000 0.02736 0.02727 -1.06339 D42 -2.58795 -0.00009 0.00000 -0.04213 -0.04202 -2.62996 D43 3.11454 0.00039 0.00000 0.01408 0.01406 3.12859 D44 -1.90861 0.00009 0.00000 -0.05782 -0.05853 -1.96715 D45 3.10516 0.00039 0.00000 0.02202 0.02198 3.12714 D46 1.60788 -0.00009 0.00000 -0.04747 -0.04731 1.56057 D47 1.02075 0.00007 0.00000 0.02782 0.02757 1.04832 D48 2.28078 -0.00023 0.00000 -0.04409 -0.04502 2.23577 D49 1.01138 0.00008 0.00000 0.03575 0.03549 1.04687 D50 -0.48591 -0.00041 0.00000 -0.03374 -0.03380 -0.51970 D51 1.24569 0.00026 0.00000 -0.06481 -0.06443 1.18126 D52 -2.93307 0.00039 0.00000 -0.06228 -0.06219 -2.99527 D53 -2.93633 -0.00003 0.00000 -0.06163 -0.06146 -2.99779 D54 -0.83191 0.00010 0.00000 -0.05910 -0.05921 -0.89112 D55 2.79548 -0.00015 0.00000 -0.02832 -0.02873 2.76675 D56 -1.47244 -0.00010 0.00000 -0.02738 -0.02775 -1.50019 D57 0.62921 -0.00021 0.00000 -0.02877 -0.02877 0.60044 D58 1.48423 0.00007 0.00000 -0.03461 -0.03463 1.44959 D59 -2.78369 0.00011 0.00000 -0.03367 -0.03365 -2.81735 D60 -0.68204 0.00001 0.00000 -0.03506 -0.03468 -0.71672 D61 1.05923 -0.00030 0.00000 -0.01957 -0.01902 1.04021 D62 3.07450 -0.00026 0.00000 -0.01863 -0.01804 3.05646 D63 -1.10703 -0.00036 0.00000 -0.02002 -0.01907 -1.12610 D64 -0.74320 -0.00015 0.00000 -0.01733 -0.01709 -0.76030 D65 1.27206 -0.00010 0.00000 -0.01639 -0.01611 1.25595 D66 -2.90946 -0.00021 0.00000 -0.01778 -0.01714 -2.92660 D67 -1.84613 0.00011 0.00000 0.06934 0.06923 -1.77690 D68 -0.08327 0.00021 0.00000 0.12603 0.12504 0.04177 D69 1.80548 0.00024 0.00000 0.05334 0.05303 1.85850 D70 -0.04341 0.00007 0.00000 0.03866 0.03868 -0.00473 D71 1.71945 0.00017 0.00000 0.09536 0.09450 1.81394 D72 -2.67500 0.00019 0.00000 0.02266 0.02249 -2.65251 D73 -1.88731 0.00022 0.00000 0.11816 0.11929 -1.76802 D74 -0.12445 0.00033 0.00000 0.17486 0.17510 0.05066 D75 1.76430 0.00035 0.00000 0.10216 0.10309 1.86739 D76 2.61808 -0.00040 0.00000 0.02210 0.02224 2.64032 D77 -1.90225 -0.00030 0.00000 0.07879 0.07805 -1.82419 D78 -0.01350 -0.00027 0.00000 0.00610 0.00604 -0.00746 D79 1.26414 -0.00035 0.00000 -0.05165 -0.05078 1.21336 D80 -1.89492 -0.00023 0.00000 -0.03756 -0.03650 -1.93141 D81 2.36681 -0.00015 0.00000 -0.03710 -0.03770 2.32912 D82 -0.79224 -0.00003 0.00000 -0.02301 -0.02341 -0.81566 D83 -0.40095 -0.00037 0.00000 -0.03738 -0.03758 -0.43854 D84 2.72317 -0.00025 0.00000 -0.02328 -0.02329 2.69988 D85 -3.09349 0.00003 0.00000 -0.02629 -0.02670 -3.12019 D86 0.03063 0.00015 0.00000 -0.01220 -0.01241 0.01823 D87 0.86515 -0.00034 0.00000 -0.06568 -0.06488 0.80027 D88 -2.29391 -0.00021 0.00000 -0.05158 -0.05059 -2.34450 D89 -1.18168 -0.00045 0.00000 -0.03067 -0.03111 -1.21278 D90 1.95987 -0.00033 0.00000 -0.01914 -0.01970 1.94018 D91 3.13382 0.00019 0.00000 -0.00965 -0.00922 3.12460 D92 -0.00781 0.00031 0.00000 0.00188 0.00219 -0.00562 D93 0.46771 0.00030 0.00000 -0.02569 -0.02550 0.44221 D94 -2.67393 0.00042 0.00000 -0.01416 -0.01409 -2.68802 D95 -0.76541 -0.00026 0.00000 -0.04133 -0.04197 -0.80739 D96 2.37614 -0.00014 0.00000 -0.02979 -0.03056 2.34557 D97 -0.06577 -0.00003 0.00000 0.03497 0.03511 -0.03066 D98 2.09496 0.00033 0.00000 0.03933 0.03916 2.13411 D99 -2.15818 0.00008 0.00000 0.03371 0.03358 -2.12461 D100 -2.23445 -0.00006 0.00000 0.03570 0.03603 -2.19842 D101 -0.07372 0.00031 0.00000 0.04006 0.04007 -0.03364 D102 1.95633 0.00005 0.00000 0.03445 0.03449 1.99082 D103 2.01620 -0.00007 0.00000 0.03510 0.03536 2.05157 D104 -2.10625 0.00029 0.00000 0.03946 0.03941 -2.06684 D105 -0.07621 0.00003 0.00000 0.03384 0.03383 -0.04238 D106 -0.03545 0.00002 0.00000 0.01330 0.01372 -0.02173 D107 3.09236 0.00012 0.00000 0.02443 0.02500 3.11736 D108 0.02700 -0.00020 0.00000 -0.00948 -0.00994 0.01705 D109 -3.11463 -0.00011 0.00000 -0.00037 -0.00094 -3.11557 Item Value Threshold Converged? Maximum Force 0.006226 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.214957 0.001800 NO RMS Displacement 0.043317 0.001200 NO Predicted change in Energy=-3.542158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163427 -0.648927 -0.742230 2 6 0 -1.211006 -1.296476 0.037665 3 6 0 -1.248567 1.412497 0.057311 4 6 0 -2.184955 0.747818 -0.737777 5 1 0 -2.768895 -1.210889 -1.468262 6 1 0 -2.806600 1.297545 -1.459060 7 6 0 0.445334 -0.621548 -1.195857 8 1 0 0.093018 -1.284174 -1.990081 9 6 0 0.410473 0.786733 -1.205477 10 1 0 0.029143 1.417347 -2.011987 11 1 0 -1.093890 2.499325 -0.046252 12 1 0 -1.036006 -2.379116 -0.084520 13 6 0 -0.837111 0.815275 1.358251 14 1 0 0.158076 1.227251 1.678781 15 1 0 -1.585972 1.151605 2.129522 16 6 0 -0.793340 -0.707534 1.340692 17 1 0 0.235999 -1.063881 1.618873 18 1 0 -1.486100 -1.109595 2.132131 19 6 0 1.595641 -1.022119 -0.340803 20 6 0 1.531920 1.257952 -0.348574 21 8 0 2.090500 -2.086581 -0.006488 22 8 0 1.967717 2.350496 -0.023132 23 8 0 2.216159 0.137683 0.166834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390921 0.000000 3 C 2.392844 2.709304 0.000000 4 C 1.396918 2.393538 1.396705 0.000000 5 H 1.099779 2.168446 3.394248 2.170513 0.000000 6 H 2.171697 3.393383 2.177168 1.099495 2.508734 7 C 2.648048 2.172686 2.928663 3.000570 3.279146 8 H 2.655601 2.410888 3.641936 3.299457 2.910019 9 C 2.983400 2.917937 2.176839 2.637518 3.764031 10 H 3.269424 3.619927 2.431987 2.640854 3.877148 11 H 3.397026 3.798534 1.102654 2.176328 4.312011 12 H 2.167306 1.103478 3.800214 3.394783 2.506472 13 C 2.883578 2.518579 1.489434 2.492903 3.978228 14 H 3.843268 3.307090 2.154559 3.399912 4.941210 15 H 3.438361 3.241846 2.115647 2.956895 4.463712 16 C 2.493820 1.489691 2.519688 2.893903 3.470793 17 H 3.391790 2.155955 3.282508 3.833676 4.310614 18 H 2.988802 2.120706 3.274484 3.489234 3.823434 19 C 3.798817 2.845308 3.765019 4.193229 4.511759 20 C 4.176929 3.768013 2.814202 3.771852 5.083884 21 O 4.550171 3.395019 4.837042 5.181516 5.149498 22 O 5.155578 4.838220 3.351237 4.508211 6.099782 23 O 4.541578 3.717386 3.693436 4.534357 5.416913 6 7 8 9 10 6 H 0.000000 7 C 3.785138 0.000000 8 H 3.918551 1.092699 0.000000 9 C 3.267229 1.408746 2.237194 0.000000 10 H 2.891629 2.235257 2.702364 1.092494 0.000000 11 H 2.524614 3.664785 4.416117 2.557319 2.509182 12 H 4.306065 2.553132 2.470781 3.656699 4.388941 13 C 3.471125 3.198842 4.060068 2.851313 3.531486 14 H 4.317440 3.429886 4.446576 2.928601 3.697909 15 H 3.793303 4.281170 5.071800 3.903990 4.453236 16 C 3.989005 2.824144 3.494595 3.188256 4.053647 17 H 4.930254 2.856953 3.618497 3.381149 4.402548 18 H 4.520475 3.878677 4.417774 4.281668 5.084792 19 C 5.100104 1.488214 2.246479 2.328998 3.346306 20 C 4.478560 2.330467 3.350729 1.487943 2.247373 21 O 6.127304 2.503495 2.927188 3.537796 4.533070 22 O 5.095556 3.539206 4.538084 2.503658 2.929911 23 O 5.405267 2.359911 3.343903 2.359027 3.341832 11 12 13 14 15 11 H 0.000000 12 H 4.878935 0.000000 13 C 2.207847 3.510738 0.000000 14 H 2.482203 4.188191 1.123771 0.000000 15 H 2.606240 4.203622 1.126396 1.802940 0.000000 16 C 3.506835 2.210046 1.523539 2.182404 2.169542 17 H 4.151829 2.499877 2.179614 2.293239 2.913540 18 H 4.233614 2.593802 2.173753 2.893042 2.263406 19 C 4.440823 2.971984 3.490141 3.347384 4.577144 20 C 2.920151 4.460071 2.953222 2.449195 3.984158 21 O 5.583229 3.141131 4.342141 4.189973 5.344607 22 O 3.065309 5.603155 3.483128 2.726350 4.324345 23 O 4.071754 4.119956 3.346799 2.776481 4.397315 16 17 18 19 20 16 C 0.000000 17 H 1.124236 0.000000 18 H 1.126031 1.797539 0.000000 19 C 2.938303 2.385520 3.952238 0.000000 20 C 3.481894 3.307743 4.568109 2.280974 0.000000 21 O 3.468890 2.669623 4.280217 1.220545 3.408068 22 O 4.339930 4.165693 5.342868 3.407915 1.220444 23 O 3.339075 2.733717 4.373194 1.409922 1.410259 21 22 23 21 O 0.000000 22 O 4.438806 0.000000 23 O 2.234542 2.234804 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310379 0.695238 -0.666436 2 6 0 1.374828 1.360858 0.118647 3 6 0 1.368415 -1.348285 0.147455 4 6 0 2.309189 -0.701649 -0.657276 5 1 0 2.919161 1.244803 -1.399156 6 1 0 2.916075 -1.263867 -1.381494 7 6 0 -0.301987 0.708900 -1.099468 8 1 0 0.054784 1.363016 -1.898742 9 6 0 -0.290145 -0.699787 -1.104446 10 1 0 0.074473 -1.339246 -1.911719 11 1 0 1.195242 -2.432787 0.048903 12 1 0 1.216525 2.445793 -0.005938 13 6 0 0.977041 -0.740059 1.449492 14 1 0 -0.022159 -1.134664 1.779262 15 1 0 1.726399 -1.085967 2.216029 16 6 0 0.957942 0.783193 1.426962 17 1 0 -0.063225 1.157220 1.711970 18 1 0 1.663395 1.176558 2.211529 19 6 0 -1.438820 1.131057 -0.236813 20 6 0 -1.412308 -1.149763 -0.237125 21 8 0 -1.913616 2.204569 0.097659 22 8 0 -1.863255 -2.233951 0.095540 23 8 0 -2.074113 -0.016753 0.279726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198420 0.8797460 0.6746989 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4690473782 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=899243. SCF Done: E(RAM1) = -0.503030329178E-01 A.U. after 16 cycles Convg = 0.2605D-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 -0.001516351 0.000038853 -0.002041875 2 6 0.001097622 -0.002547210 0.002469407 3 6 -0.003267734 -0.000712812 -0.001986771 4 6 0.002837159 0.002436182 0.002006179 5 1 -0.000209801 0.000118366 -0.000028140 6 1 0.000276792 0.000056562 0.000169666 7 6 0.000344907 0.000754954 -0.001377181 8 1 0.000153011 0.000511423 -0.000376114 9 6 0.000348306 -0.000193134 0.000072374 10 1 -0.000373386 -0.000147832 0.000140364 11 1 -0.000394775 -0.000404940 0.000159166 12 1 -0.000096841 0.000584365 0.000855233 13 6 -0.000156855 -0.000899076 -0.000277688 14 1 0.000099569 -0.000249704 -0.000209805 15 1 0.000310220 0.000188655 0.000093829 16 6 0.000490977 0.000578745 0.000111393 17 1 -0.000188870 -0.000161542 0.000074058 18 1 -0.000319274 0.000358321 -0.000243703 19 6 -0.000098553 0.000405649 0.000547645 20 6 0.000809320 -0.000993653 -0.000348013 21 8 -0.000014331 0.000204329 -0.000104666 22 8 -0.000273738 -0.000096286 0.000275106 23 8 0.000142625 0.000169787 0.000019534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003267734 RMS 0.000955289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003328380 RMS 0.000360932 Search for a saddle point. Step number 26 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 11 12 13 14 15 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04902 0.00127 0.00274 0.00596 0.00718 Eigenvalues --- 0.00792 0.00963 0.01182 0.01277 0.01301 Eigenvalues --- 0.01600 0.01706 0.02104 0.02144 0.02203 Eigenvalues --- 0.02364 0.02434 0.02533 0.03195 0.03253 Eigenvalues --- 0.03310 0.03377 0.03603 0.03909 0.04240 Eigenvalues --- 0.05147 0.05533 0.05921 0.06316 0.06653 Eigenvalues --- 0.06752 0.09285 0.09664 0.09973 0.10144 Eigenvalues --- 0.10375 0.14096 0.14845 0.16196 0.20566 Eigenvalues --- 0.24214 0.24409 0.25863 0.27672 0.28916 Eigenvalues --- 0.29899 0.31312 0.32195 0.32291 0.33014 Eigenvalues --- 0.34178 0.35829 0.36383 0.36665 0.36786 Eigenvalues --- 0.38249 0.41156 0.44558 0.45907 0.56814 Eigenvalues --- 0.64459 1.18823 1.19450 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42850 -0.38965 -0.25720 -0.22753 -0.22016 R5 D40 D44 D8 D72 1 -0.17732 0.15004 0.13236 0.13135 0.13123 RFO step: Lambda0=2.670113281D-05 Lambda=-2.45501023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01290837 RMS(Int)= 0.00012196 Iteration 2 RMS(Cart)= 0.00011612 RMS(Int)= 0.00005440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62846 0.00202 0.00000 0.00566 0.00567 2.63413 R2 2.63979 0.00083 0.00000 -0.00009 -0.00011 2.63968 R3 2.07828 0.00007 0.00000 -0.00047 -0.00047 2.07781 R4 4.10578 0.00043 0.00000 -0.00331 -0.00344 4.10234 R5 4.55592 0.00045 0.00000 0.02242 0.02248 4.57840 R6 2.08527 -0.00070 0.00000 -0.00195 -0.00186 2.08342 R7 2.81511 -0.00023 0.00000 0.00059 0.00061 2.81572 R8 2.63939 -0.00333 0.00000 -0.00458 -0.00460 2.63479 R9 5.53437 0.00002 0.00000 -0.01387 -0.01400 5.52037 R10 4.11363 0.00025 0.00000 -0.01447 -0.01447 4.09916 R11 2.08371 -0.00053 0.00000 -0.00060 -0.00057 2.08314 R12 2.81462 0.00016 0.00000 0.00039 0.00044 2.81506 R13 2.07775 -0.00024 0.00000 0.00001 0.00001 2.07776 R14 2.06490 -0.00018 0.00000 -0.00049 -0.00043 2.06447 R15 2.66214 -0.00059 0.00000 0.00176 0.00181 2.66395 R16 4.82472 0.00030 0.00000 0.01096 0.01093 4.83565 R17 2.81232 0.00019 0.00000 -0.00003 -0.00003 2.81228 R18 2.06451 -0.00006 0.00000 0.00018 0.00018 2.06469 R19 4.83263 0.00013 0.00000 0.00251 0.00257 4.83520 R20 2.81180 0.00027 0.00000 0.00072 0.00072 2.81253 R21 2.12362 -0.00006 0.00000 0.00039 0.00039 2.12401 R22 2.12858 -0.00009 0.00000 -0.00044 -0.00044 2.12814 R23 2.87907 -0.00053 0.00000 -0.00241 -0.00232 2.87676 R24 2.12450 -0.00010 0.00000 -0.00045 -0.00045 2.12405 R25 2.12789 -0.00010 0.00000 0.00023 0.00023 2.12812 R26 2.30650 -0.00021 0.00000 -0.00003 -0.00003 2.30647 R27 2.66437 -0.00034 0.00000 -0.00030 -0.00031 2.66406 R28 2.30630 -0.00011 0.00000 0.00012 0.00012 2.30642 R29 2.66500 -0.00046 0.00000 -0.00122 -0.00121 2.66379 A1 2.06492 -0.00097 0.00000 -0.00353 -0.00354 2.06138 A2 2.10510 0.00069 0.00000 0.00290 0.00290 2.10800 A3 2.09964 0.00029 0.00000 0.00156 0.00155 2.10119 A4 1.62989 -0.00031 0.00000 -0.01013 -0.01013 1.61976 A5 1.46701 -0.00019 0.00000 -0.01726 -0.01716 1.44985 A6 2.09818 0.00034 0.00000 0.00547 0.00546 2.10363 A7 2.09252 -0.00020 0.00000 -0.00363 -0.00362 2.08890 A8 1.73154 0.00002 0.00000 0.00939 0.00934 1.74088 A9 1.39601 0.00027 0.00000 0.01869 0.01872 1.41473 A10 2.19201 -0.00006 0.00000 0.00955 0.00930 2.20131 A11 2.02669 -0.00009 0.00000 -0.00458 -0.00460 2.02209 A12 1.38336 0.00029 0.00000 -0.00471 -0.00471 1.37865 A13 1.61473 0.00011 0.00000 0.00435 0.00437 1.61910 A14 2.10556 -0.00030 0.00000 -0.00313 -0.00312 2.10244 A15 2.08473 0.00021 0.00000 0.00372 0.00369 2.08841 A16 2.16910 -0.00003 0.00000 0.01122 0.01120 2.18030 A17 1.50623 -0.00024 0.00000 -0.00135 -0.00136 1.50487 A18 1.75268 -0.00028 0.00000 -0.01007 -0.01016 1.74253 A19 2.02473 0.00011 0.00000 -0.00197 -0.00193 2.02279 A20 2.05705 0.00090 0.00000 0.00469 0.00466 2.06170 A21 2.10196 -0.00022 0.00000 -0.00108 -0.00107 2.10089 A22 2.11129 -0.00067 0.00000 -0.00334 -0.00332 2.10797 A23 1.08364 -0.00002 0.00000 0.00354 0.00355 1.08719 A24 1.87083 0.00001 0.00000 0.00328 0.00316 1.87399 A25 1.75122 -0.00015 0.00000 -0.01275 -0.01274 1.73847 A26 2.14802 -0.00012 0.00000 -0.00569 -0.00577 2.14225 A27 1.52705 -0.00021 0.00000 0.00152 0.00152 1.52858 A28 1.96942 0.00002 0.00000 0.00605 0.00607 1.97549 A29 2.20591 -0.00009 0.00000 -0.00645 -0.00644 2.19947 A30 1.27851 0.00025 0.00000 0.02310 0.02318 1.30169 A31 2.09856 0.00009 0.00000 0.00325 0.00324 2.10180 A32 2.31418 -0.00019 0.00000 0.00148 0.00120 2.31538 A33 1.86724 0.00003 0.00000 0.00013 0.00012 1.86737 A34 1.58388 -0.00009 0.00000 -0.01915 -0.01908 1.56480 A35 1.56709 -0.00024 0.00000 -0.00266 -0.00269 1.56441 A36 1.72065 0.00019 0.00000 0.01593 0.01600 1.73665 A37 2.20274 0.00010 0.00000 -0.00388 -0.00386 2.19888 A38 2.31982 -0.00003 0.00000 -0.00173 -0.00197 2.31785 A39 1.86921 -0.00034 0.00000 -0.00171 -0.00174 1.86747 A40 1.31062 -0.00014 0.00000 -0.00736 -0.00731 1.30331 A41 2.10066 0.00025 0.00000 0.00049 0.00044 2.10110 A42 1.54102 0.00031 0.00000 0.02143 0.02147 1.56249 A43 1.92493 -0.00004 0.00000 -0.00058 -0.00053 1.92440 A44 1.86992 -0.00014 0.00000 0.00297 0.00300 1.87292 A45 1.98084 0.00037 0.00000 0.00012 -0.00002 1.98082 A46 1.85875 0.00005 0.00000 -0.00340 -0.00342 1.85533 A47 1.92226 -0.00021 0.00000 -0.00178 -0.00176 1.92050 A48 1.90227 -0.00005 0.00000 0.00262 0.00268 1.90495 A49 1.97924 -0.00012 0.00000 0.00232 0.00215 1.98139 A50 1.92605 -0.00007 0.00000 -0.00212 -0.00208 1.92397 A51 1.87668 0.00009 0.00000 -0.00343 -0.00338 1.87330 A52 1.91800 0.00016 0.00000 0.00245 0.00247 1.92047 A53 1.90828 -0.00011 0.00000 -0.00339 -0.00331 1.90497 A54 1.85063 0.00006 0.00000 0.00415 0.00412 1.85476 A55 2.35392 -0.00009 0.00000 -0.00023 -0.00023 2.35369 A56 1.90248 0.00026 0.00000 0.00073 0.00072 1.90319 A57 2.02678 -0.00017 0.00000 -0.00049 -0.00049 2.02630 A58 2.35491 -0.00024 0.00000 -0.00138 -0.00140 2.35351 A59 1.90137 0.00048 0.00000 0.00172 0.00172 1.90309 A60 2.02686 -0.00024 0.00000 -0.00026 -0.00028 2.02658 A61 1.88423 -0.00042 0.00000 -0.00073 -0.00073 1.88350 D1 -1.19193 -0.00002 0.00000 -0.00418 -0.00415 -1.19609 D2 -1.63370 0.00003 0.00000 0.00092 0.00097 -1.63273 D3 -2.93837 -0.00008 0.00000 -0.00891 -0.00891 -2.94728 D4 0.59959 -0.00022 0.00000 0.00001 0.00001 0.59960 D5 1.77421 0.00005 0.00000 0.00197 0.00197 1.77619 D6 1.33244 0.00011 0.00000 0.00706 0.00710 1.33954 D7 0.02778 0.00000 0.00000 -0.00277 -0.00278 0.02499 D8 -2.71745 -0.00015 0.00000 0.00615 0.00614 -2.71131 D9 -0.00469 0.00004 0.00000 0.00550 0.00550 0.00080 D10 2.96677 0.00006 0.00000 0.00690 0.00688 2.97364 D11 -2.97141 -0.00008 0.00000 -0.00077 -0.00075 -2.97216 D12 0.00005 -0.00006 0.00000 0.00063 0.00063 0.00068 D13 1.03306 -0.00033 0.00000 0.00276 0.00278 1.03584 D14 1.01443 -0.00020 0.00000 0.01990 0.01996 1.03439 D15 2.96129 -0.00023 0.00000 0.01593 0.01593 2.97723 D16 -1.07916 -0.00006 0.00000 0.00720 0.00727 -1.07189 D17 -1.09779 0.00006 0.00000 0.02434 0.02445 -1.07334 D18 0.84907 0.00004 0.00000 0.02037 0.02043 0.86950 D19 -0.55437 0.00028 0.00000 -0.01907 -0.01907 -0.57344 D20 -2.71475 0.00021 0.00000 -0.02236 -0.02231 -2.73706 D21 1.55747 0.00012 0.00000 -0.02426 -0.02423 1.53324 D22 1.17936 -0.00012 0.00000 -0.02626 -0.02631 1.15305 D23 -0.98102 -0.00020 0.00000 -0.02955 -0.02955 -1.01057 D24 -2.99199 -0.00028 0.00000 -0.03145 -0.03147 -3.02346 D25 1.28410 -0.00022 0.00000 -0.04001 -0.04011 1.24399 D26 -0.87629 -0.00029 0.00000 -0.04330 -0.04335 -0.91963 D27 -2.88725 -0.00038 0.00000 -0.04521 -0.04527 -2.93252 D28 2.96792 0.00005 0.00000 -0.01271 -0.01276 2.95515 D29 0.80753 -0.00002 0.00000 -0.01600 -0.01600 0.79153 D30 -1.20343 -0.00011 0.00000 -0.01790 -0.01792 -1.22136 D31 0.77977 0.00004 0.00000 0.00016 0.00013 0.77990 D32 -2.19073 -0.00003 0.00000 -0.00149 -0.00149 -2.19222 D33 1.19818 -0.00002 0.00000 -0.00273 -0.00281 1.19536 D34 -1.77233 -0.00009 0.00000 -0.00437 -0.00443 -1.77676 D35 2.93768 0.00013 0.00000 0.01005 0.01001 2.94770 D36 -0.03282 0.00006 0.00000 0.00841 0.00840 -0.02443 D37 -0.60751 0.00020 0.00000 0.00573 0.00575 -0.60176 D38 2.70517 0.00013 0.00000 0.00409 0.00413 2.70930 D39 -1.06194 -0.00041 0.00000 -0.00369 -0.00371 -1.06565 D40 0.12551 -0.00021 0.00000 0.02431 0.02422 0.14972 D41 -1.06339 -0.00040 0.00000 -0.00701 -0.00699 -1.07038 D42 -2.62996 -0.00021 0.00000 0.01343 0.01341 -2.61655 D43 3.12859 -0.00023 0.00000 0.00138 0.00141 3.13000 D44 -1.96715 -0.00004 0.00000 0.02939 0.02933 -1.93782 D45 3.12714 -0.00023 0.00000 -0.00193 -0.00188 3.12526 D46 1.56057 -0.00003 0.00000 0.01850 0.01853 1.57910 D47 1.04832 -0.00019 0.00000 0.00140 0.00138 1.04970 D48 2.23577 0.00001 0.00000 0.02941 0.02930 2.26507 D49 1.04687 -0.00018 0.00000 -0.00191 -0.00191 1.04496 D50 -0.51970 0.00001 0.00000 0.01852 0.01850 -0.50121 D51 1.18126 -0.00028 0.00000 0.01377 0.01379 1.19504 D52 -2.99527 -0.00006 0.00000 0.01517 0.01517 -2.98010 D53 -2.99779 -0.00009 0.00000 0.01704 0.01698 -2.98080 D54 -0.89112 0.00014 0.00000 0.01844 0.01837 -0.87276 D55 2.76675 -0.00004 0.00000 -0.02709 -0.02713 2.73962 D56 -1.50019 -0.00008 0.00000 -0.02977 -0.02979 -1.52998 D57 0.60044 -0.00001 0.00000 -0.02439 -0.02438 0.57606 D58 1.44959 -0.00020 0.00000 -0.01998 -0.02000 1.42959 D59 -2.81735 -0.00024 0.00000 -0.02266 -0.02266 -2.84001 D60 -0.71672 -0.00017 0.00000 -0.01728 -0.01726 -0.73397 D61 1.04021 -0.00006 0.00000 -0.02721 -0.02716 1.01305 D62 3.05646 -0.00010 0.00000 -0.02989 -0.02983 3.02663 D63 -1.12610 -0.00003 0.00000 -0.02451 -0.02442 -1.15052 D64 -0.76030 -0.00007 0.00000 -0.03155 -0.03155 -0.79184 D65 1.25595 -0.00011 0.00000 -0.03424 -0.03421 1.22174 D66 -2.92660 -0.00004 0.00000 -0.02885 -0.02881 -2.95541 D67 -1.77690 0.00001 0.00000 -0.01486 -0.01488 -1.79179 D68 0.04177 -0.00014 0.00000 -0.03343 -0.03343 0.00834 D69 1.85850 -0.00005 0.00000 -0.00460 -0.00466 1.85385 D70 -0.00473 0.00008 0.00000 0.00306 0.00305 -0.00168 D71 1.81394 -0.00007 0.00000 -0.01551 -0.01550 1.79844 D72 -2.65251 0.00002 0.00000 0.01331 0.01328 -2.63923 D73 -1.76802 -0.00006 0.00000 -0.02938 -0.02936 -1.79738 D74 0.05066 -0.00021 0.00000 -0.04795 -0.04791 0.00274 D75 1.86739 -0.00012 0.00000 -0.01913 -0.01914 1.84825 D76 2.64032 0.00016 0.00000 -0.00192 -0.00190 2.63842 D77 -1.82419 0.00002 0.00000 -0.02049 -0.02045 -1.84464 D78 -0.00746 0.00011 0.00000 0.00834 0.00833 0.00087 D79 1.21336 0.00001 0.00000 -0.00807 -0.00799 1.20537 D80 -1.93141 -0.00005 0.00000 -0.00743 -0.00734 -1.93876 D81 2.32912 -0.00006 0.00000 -0.00909 -0.00914 2.31997 D82 -0.81566 -0.00013 0.00000 -0.00845 -0.00850 -0.82415 D83 -0.43854 -0.00001 0.00000 -0.01740 -0.01743 -0.45596 D84 2.69988 -0.00008 0.00000 -0.01676 -0.01678 2.68310 D85 -3.12019 -0.00003 0.00000 -0.00956 -0.00958 -3.12977 D86 0.01823 -0.00010 0.00000 -0.00892 -0.00893 0.00929 D87 0.80027 0.00021 0.00000 -0.00264 -0.00259 0.79768 D88 -2.34450 0.00014 0.00000 -0.00200 -0.00194 -2.34644 D89 -1.21278 0.00021 0.00000 0.00742 0.00739 -1.20540 D90 1.94018 0.00002 0.00000 -0.00072 -0.00076 1.93942 D91 3.12460 0.00011 0.00000 0.00298 0.00300 3.12761 D92 -0.00562 -0.00008 0.00000 -0.00516 -0.00514 -0.01076 D93 0.44221 0.00009 0.00000 0.01395 0.01395 0.45616 D94 -2.68802 -0.00010 0.00000 0.00581 0.00581 -2.68221 D95 -0.80739 0.00012 0.00000 0.00930 0.00928 -0.79811 D96 2.34557 -0.00007 0.00000 0.00117 0.00113 2.34670 D97 -0.03066 0.00012 0.00000 0.02915 0.02916 -0.00150 D98 2.13411 0.00007 0.00000 0.02993 0.02991 2.16402 D99 -2.12461 0.00017 0.00000 0.03438 0.03438 -2.09023 D100 -2.19842 0.00006 0.00000 0.03120 0.03123 -2.16719 D101 -0.03364 0.00001 0.00000 0.03198 0.03198 -0.00167 D102 1.99082 0.00010 0.00000 0.03642 0.03644 2.02727 D103 2.05157 0.00015 0.00000 0.03479 0.03481 2.08637 D104 -2.06684 0.00010 0.00000 0.03557 0.03555 -2.03129 D105 -0.04238 0.00020 0.00000 0.04002 0.04002 -0.00236 D106 -0.02173 0.00005 0.00000 0.00568 0.00570 -0.01603 D107 3.11736 0.00000 0.00000 0.00618 0.00621 3.12357 D108 0.01705 0.00001 0.00000 -0.00046 -0.00048 0.01657 D109 -3.11557 -0.00013 0.00000 -0.00687 -0.00691 -3.12248 Item Value Threshold Converged? Maximum Force 0.003328 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049530 0.001800 NO RMS Displacement 0.012915 0.001200 NO Predicted change in Energy=-1.151890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156422 -0.660418 -0.745648 2 6 0 -1.200959 -1.301049 0.041559 3 6 0 -1.255932 1.409261 0.052509 4 6 0 -2.185115 0.736134 -0.739649 5 1 0 -2.759083 -1.226031 -1.470798 6 1 0 -2.811207 1.282410 -1.459714 7 6 0 0.440098 -0.611922 -1.201299 8 1 0 0.089597 -1.259319 -2.008466 9 6 0 0.408969 0.797427 -1.196133 10 1 0 0.031260 1.434188 -1.999640 11 1 0 -1.119883 2.498463 -0.048998 12 1 0 -1.018742 -2.382821 -0.068276 13 6 0 -0.829976 0.818685 1.352083 14 1 0 0.174371 1.223673 1.653078 15 1 0 -1.559762 1.169446 2.134784 16 6 0 -0.798013 -0.703279 1.345574 17 1 0 0.223031 -1.068266 1.641598 18 1 0 -1.510435 -1.091033 2.126808 19 6 0 1.587798 -1.024718 -0.348589 20 6 0 1.538261 1.254449 -0.341181 21 8 0 2.073945 -2.094419 -0.018294 22 8 0 1.977911 2.342277 -0.005068 23 8 0 2.218400 0.127547 0.163320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393920 0.000000 3 C 2.394056 2.710889 0.000000 4 C 1.396859 2.393525 1.394272 0.000000 5 H 1.099528 2.172695 3.394804 2.171200 0.000000 6 H 2.170994 3.394257 2.172969 1.099501 2.509007 7 C 2.636643 2.170866 2.921255 2.986992 3.268719 8 H 2.645372 2.422783 3.630342 3.281165 2.899168 9 C 2.984875 2.920163 2.169180 2.634654 3.769135 10 H 3.278082 3.628551 2.422561 2.643326 3.891331 11 H 3.396802 3.801456 1.102350 2.171985 4.310493 12 H 2.172515 1.102496 3.801412 3.396918 2.516748 13 C 2.889234 2.519597 1.489668 2.493703 3.983839 14 H 3.838786 3.295868 2.154537 3.395587 4.936072 15 H 3.464288 3.257863 2.117945 2.973413 4.491871 16 C 2.494057 1.490016 2.518835 2.888618 3.471457 17 H 3.395155 2.154543 3.294036 3.837364 4.313340 18 H 2.975522 2.118524 3.258673 3.465588 3.810527 19 C 3.782797 2.829442 3.764563 4.181913 4.493914 20 C 4.181027 3.765685 2.826034 3.780337 5.088810 21 O 4.525638 3.370165 4.834135 5.164491 5.120744 22 O 5.163075 4.835412 3.366240 4.522177 6.109035 23 O 4.537199 3.707792 3.704868 4.536151 5.410901 6 7 8 9 10 6 H 0.000000 7 C 3.771772 0.000000 8 H 3.895662 1.092471 0.000000 9 C 3.267142 1.409703 2.234298 0.000000 10 H 2.897271 2.234069 2.694153 1.092589 0.000000 11 H 2.515846 3.665493 4.407185 2.558677 2.502562 12 H 4.310795 2.558914 2.501002 3.663933 4.404797 13 C 3.470810 3.190530 4.056723 2.833521 3.514914 14 H 4.313537 3.404040 4.424855 2.890455 3.661577 15 H 3.807793 4.278102 5.077972 3.887069 4.437893 16 C 3.983159 2.833342 3.513775 3.188918 4.055480 17 H 4.934614 2.887460 3.657495 3.401192 4.422405 18 H 4.493148 3.887212 4.437219 4.276953 5.077513 19 C 5.090058 1.488197 2.248296 2.329847 3.345893 20 C 4.491077 2.330044 3.346266 1.488326 2.248075 21 O 6.111086 2.503348 2.931861 3.538676 4.533140 22 O 5.116148 3.538803 4.533302 2.503354 2.931279 23 O 5.409704 2.360371 3.342432 2.360274 3.342048 11 12 13 14 15 11 H 0.000000 12 H 4.882370 0.000000 13 C 2.206520 3.507519 0.000000 14 H 2.489428 4.170537 1.123978 0.000000 15 H 2.593971 4.214828 1.126162 1.800610 0.000000 16 C 3.507077 2.206480 1.522314 2.180191 2.170303 17 H 4.169304 2.488719 2.180190 2.292484 2.903264 18 H 4.215583 2.594007 2.170309 2.901870 2.261031 19 C 4.453549 2.952469 3.483684 3.325614 4.570408 20 C 2.949350 4.454490 2.943735 2.416239 3.966783 21 O 5.594287 3.106507 4.335535 4.172720 5.337826 22 O 3.102040 5.595577 3.470940 2.693229 4.297631 23 O 4.100055 4.103007 3.344163 2.756615 4.387109 16 17 18 19 20 16 C 0.000000 17 H 1.124000 0.000000 18 H 1.126155 1.800237 0.000000 19 C 2.943740 2.413572 3.966237 0.000000 20 C 3.483679 3.325094 4.570208 2.279718 0.000000 21 O 3.470381 2.689630 4.296047 1.220530 3.406777 22 O 4.336520 4.174077 5.338639 3.406883 1.220505 23 O 3.344658 2.756224 4.386847 1.409760 1.409617 21 22 23 21 O 0.000000 22 O 4.437755 0.000000 23 O 2.234051 2.234104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307386 0.697739 -0.662996 2 6 0 1.371105 1.355813 0.132824 3 6 0 1.369060 -1.355074 0.135130 4 6 0 2.306702 -0.699119 -0.661454 5 1 0 2.916787 1.252861 -1.390618 6 1 0 2.916146 -1.256144 -1.387542 7 6 0 -0.292674 0.705338 -1.100618 8 1 0 0.065782 1.347792 -1.908241 9 6 0 -0.291198 -0.704364 -1.099965 10 1 0 0.067439 -1.346361 -1.908031 11 1 0 1.209403 -2.440844 0.031258 12 1 0 1.210955 2.441525 0.027563 13 6 0 0.964653 -0.759821 1.439445 14 1 0 -0.045891 -1.144548 1.746224 15 1 0 1.692296 -1.128356 2.215949 16 6 0 0.964706 0.762492 1.437798 17 1 0 -0.046349 1.147932 1.742068 18 1 0 1.690533 1.132674 2.215207 19 6 0 -1.425490 1.139463 -0.238647 20 6 0 -1.423913 -1.140255 -0.238530 21 8 0 -1.886699 2.218094 0.098299 22 8 0 -1.884036 -2.219660 0.097334 23 8 0 -2.076656 -0.000909 0.274148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201998 0.8812146 0.6755682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5918821920 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=899243. SCF Done: E(RAM1) = -0.504181702453E-01 A.U. after 14 cycles Convg = 0.4594D-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 -0.000227521 0.000161775 -0.000218740 2 6 0.000387647 -0.000280507 0.000443351 3 6 -0.000083638 0.000152460 0.000043450 4 6 -0.000144212 -0.000100895 -0.000204562 5 1 0.000000850 0.000017222 0.000014881 6 1 0.000021004 0.000016713 -0.000011399 7 6 -0.000051014 -0.000244375 0.000102737 8 1 0.000014414 -0.000016747 -0.000075417 9 6 0.000146326 0.000421744 -0.000101576 10 1 -0.000006158 0.000000441 -0.000042615 11 1 -0.000000449 -0.000048875 0.000074418 12 1 -0.000119508 0.000153394 0.000062179 13 6 0.000027911 -0.000194317 0.000019667 14 1 0.000001847 -0.000017684 0.000010462 15 1 0.000021006 0.000008129 0.000010462 16 6 -0.000026050 0.000006377 -0.000053949 17 1 0.000000683 0.000023680 0.000022468 18 1 -0.000020001 -0.000001231 -0.000034727 19 6 0.000024737 0.000054022 0.000008167 20 6 0.000010122 -0.000114205 -0.000048924 21 8 0.000009737 0.000016841 -0.000020741 22 8 0.000014208 0.000019238 0.000026649 23 8 -0.000001940 -0.000033200 -0.000026242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443351 RMS 0.000124354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349464 RMS 0.000045763 Search for a saddle point. Step number 27 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 10 11 12 13 14 15 20 21 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04989 0.00143 0.00272 0.00553 0.00746 Eigenvalues --- 0.00789 0.00953 0.01009 0.01190 0.01293 Eigenvalues --- 0.01614 0.01699 0.02089 0.02143 0.02155 Eigenvalues --- 0.02324 0.02421 0.02528 0.03175 0.03213 Eigenvalues --- 0.03299 0.03372 0.03616 0.03911 0.04086 Eigenvalues --- 0.05199 0.05524 0.05861 0.06261 0.06652 Eigenvalues --- 0.06746 0.09292 0.09682 0.09981 0.10156 Eigenvalues --- 0.10377 0.14099 0.14839 0.16218 0.20584 Eigenvalues --- 0.24218 0.24458 0.25860 0.27680 0.28921 Eigenvalues --- 0.29902 0.31345 0.32195 0.32291 0.33024 Eigenvalues --- 0.34199 0.35838 0.36390 0.36670 0.36805 Eigenvalues --- 0.38256 0.41159 0.44702 0.46011 0.56844 Eigenvalues --- 0.64308 1.18823 1.19446 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42824 -0.38903 -0.25467 -0.22586 -0.21610 R5 D40 D8 D72 D44 1 -0.18026 0.14649 0.13107 0.12922 0.12859 RFO step: Lambda0=3.271129884D-09 Lambda=-3.88350387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138840 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 0.00035 0.00000 0.00133 0.00133 2.63546 R2 2.63968 -0.00006 0.00000 -0.00028 -0.00028 2.63941 R3 2.07781 -0.00002 0.00000 -0.00009 -0.00009 2.07772 R4 4.10234 0.00004 0.00000 -0.00098 -0.00098 4.10136 R5 4.57840 0.00006 0.00000 0.00160 0.00160 4.58000 R6 2.08342 -0.00016 0.00000 -0.00049 -0.00049 2.08293 R7 2.81572 -0.00011 0.00000 -0.00059 -0.00059 2.81513 R8 2.63479 0.00019 0.00000 0.00045 0.00045 2.63525 R9 5.52037 0.00006 0.00000 -0.00049 -0.00049 5.51988 R10 4.09916 0.00006 0.00000 0.00196 0.00196 4.10112 R11 2.08314 -0.00001 0.00000 -0.00012 -0.00012 2.08301 R12 2.81506 0.00012 0.00000 0.00019 0.00019 2.81525 R13 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R14 2.06447 0.00003 0.00000 0.00024 0.00024 2.06471 R15 2.66395 0.00023 0.00000 0.00125 0.00125 2.66521 R16 4.83565 0.00001 0.00000 0.00161 0.00161 4.83725 R17 2.81228 -0.00002 0.00000 -0.00011 -0.00011 2.81217 R18 2.06469 0.00003 0.00000 0.00000 0.00000 2.06469 R19 4.83520 -0.00001 0.00000 0.00224 0.00224 4.83744 R20 2.81253 -0.00001 0.00000 -0.00024 -0.00024 2.81229 R21 2.12401 0.00000 0.00000 0.00006 0.00006 2.12407 R22 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R23 2.87676 -0.00007 0.00000 -0.00047 -0.00047 2.87629 R24 2.12405 0.00000 0.00000 0.00002 0.00002 2.12407 R25 2.12812 -0.00001 0.00000 0.00004 0.00004 2.12816 R26 2.30647 -0.00002 0.00000 0.00002 0.00002 2.30649 R27 2.66406 -0.00004 0.00000 -0.00024 -0.00024 2.66382 R28 2.30642 0.00003 0.00000 0.00006 0.00006 2.30648 R29 2.66379 0.00001 0.00000 0.00004 0.00004 2.66383 A1 2.06138 -0.00001 0.00000 0.00007 0.00007 2.06146 A2 2.10800 0.00002 0.00000 -0.00023 -0.00023 2.10777 A3 2.10119 0.00000 0.00000 0.00018 0.00018 2.10138 A4 1.61976 -0.00003 0.00000 -0.00126 -0.00126 1.61850 A5 1.44985 -0.00004 0.00000 -0.00220 -0.00220 1.44765 A6 2.10363 -0.00005 0.00000 -0.00071 -0.00071 2.10292 A7 2.08890 0.00002 0.00000 -0.00001 -0.00001 2.08888 A8 1.74088 0.00002 0.00000 0.00140 0.00140 1.74228 A9 1.41473 0.00002 0.00000 0.00220 0.00220 1.41693 A10 2.20131 0.00002 0.00000 0.00153 0.00152 2.20283 A11 2.02209 0.00002 0.00000 0.00006 0.00006 2.02216 A12 1.37865 0.00003 0.00000 -0.00085 -0.00085 1.37780 A13 1.61910 0.00004 0.00000 0.00007 0.00007 1.61916 A14 2.10244 -0.00002 0.00000 0.00054 0.00054 2.10299 A15 2.08841 -0.00001 0.00000 0.00054 0.00054 2.08896 A16 2.18030 0.00002 0.00000 0.00087 0.00087 2.18117 A17 1.50487 -0.00005 0.00000 0.00002 0.00002 1.50489 A18 1.74253 -0.00001 0.00000 -0.00058 -0.00058 1.74195 A19 2.02279 0.00003 0.00000 -0.00099 -0.00099 2.02181 A20 2.06170 -0.00004 0.00000 -0.00034 -0.00034 2.06136 A21 2.10089 0.00004 0.00000 0.00052 0.00052 2.10141 A22 2.10797 0.00000 0.00000 -0.00020 -0.00020 2.10777 A23 1.08719 0.00001 0.00000 0.00015 0.00015 1.08733 A24 1.87399 0.00004 0.00000 0.00124 0.00124 1.87523 A25 1.73847 0.00000 0.00000 -0.00091 -0.00091 1.73756 A26 2.14225 -0.00002 0.00000 -0.00108 -0.00108 2.14117 A27 1.52858 -0.00003 0.00000 -0.00022 -0.00022 1.52836 A28 1.97549 0.00002 0.00000 0.00142 0.00142 1.97691 A29 2.19947 -0.00002 0.00000 -0.00087 -0.00087 2.19860 A30 1.30169 0.00002 0.00000 0.00206 0.00206 1.30375 A31 2.10180 0.00000 0.00000 0.00001 0.00001 2.10180 A32 2.31538 0.00000 0.00000 0.00087 0.00087 2.31625 A33 1.86737 -0.00001 0.00000 -0.00003 -0.00003 1.86733 A34 1.56480 0.00002 0.00000 -0.00135 -0.00135 1.56345 A35 1.56441 0.00002 0.00000 0.00063 0.00063 1.56504 A36 1.73665 0.00006 0.00000 0.00207 0.00207 1.73872 A37 2.19888 0.00004 0.00000 -0.00048 -0.00048 2.19840 A38 2.31785 -0.00009 0.00000 -0.00191 -0.00191 2.31594 A39 1.86747 -0.00007 0.00000 -0.00042 -0.00042 1.86705 A40 1.30331 0.00002 0.00000 0.00063 0.00063 1.30394 A41 2.10110 0.00003 0.00000 0.00046 0.00046 2.10156 A42 1.56249 0.00008 0.00000 0.00244 0.00244 1.56493 A43 1.92440 0.00001 0.00000 -0.00015 -0.00015 1.92425 A44 1.87292 -0.00002 0.00000 0.00007 0.00007 1.87299 A45 1.98082 0.00004 0.00000 0.00035 0.00035 1.98117 A46 1.85533 0.00000 0.00000 -0.00032 -0.00032 1.85501 A47 1.92050 -0.00002 0.00000 -0.00013 -0.00013 1.92037 A48 1.90495 -0.00001 0.00000 0.00015 0.00015 1.90510 A49 1.98139 0.00001 0.00000 -0.00013 -0.00013 1.98126 A50 1.92397 0.00002 0.00000 0.00031 0.00031 1.92428 A51 1.87330 -0.00002 0.00000 -0.00042 -0.00042 1.87288 A52 1.92047 -0.00002 0.00000 -0.00013 -0.00013 1.92034 A53 1.90497 0.00000 0.00000 0.00011 0.00011 1.90508 A54 1.85476 0.00001 0.00000 0.00028 0.00028 1.85504 A55 2.35369 0.00000 0.00000 -0.00009 -0.00009 2.35360 A56 1.90319 0.00001 0.00000 0.00008 0.00008 1.90328 A57 2.02630 -0.00001 0.00000 0.00001 0.00001 2.02631 A58 2.35351 0.00000 0.00000 0.00001 0.00001 2.35352 A59 1.90309 0.00003 0.00000 0.00030 0.00030 1.90339 A60 2.02658 -0.00003 0.00000 -0.00031 -0.00031 2.02627 A61 1.88350 0.00003 0.00000 0.00006 0.00007 1.88357 D1 -1.19609 -0.00001 0.00000 -0.00050 -0.00050 -1.19659 D2 -1.63273 -0.00001 0.00000 -0.00005 -0.00005 -1.63278 D3 -2.94728 -0.00002 0.00000 -0.00147 -0.00147 -2.94875 D4 0.59960 0.00000 0.00000 0.00038 0.00038 0.59998 D5 1.77619 0.00000 0.00000 -0.00029 -0.00029 1.77590 D6 1.33954 0.00000 0.00000 0.00017 0.00017 1.33971 D7 0.02499 -0.00001 0.00000 -0.00125 -0.00125 0.02374 D8 -2.71131 0.00001 0.00000 0.00059 0.00059 -2.71072 D9 0.00080 0.00000 0.00000 -0.00042 -0.00042 0.00038 D10 2.97364 0.00001 0.00000 -0.00061 -0.00061 2.97303 D11 -2.97216 -0.00001 0.00000 -0.00060 -0.00060 -2.97275 D12 0.00068 0.00000 0.00000 -0.00078 -0.00078 -0.00010 D13 1.03584 0.00000 0.00000 0.00037 0.00037 1.03621 D14 1.03439 0.00002 0.00000 0.00245 0.00245 1.03684 D15 2.97723 0.00003 0.00000 0.00242 0.00242 2.97965 D16 -1.07189 -0.00002 0.00000 0.00045 0.00045 -1.07144 D17 -1.07334 0.00000 0.00000 0.00253 0.00253 -1.07081 D18 0.86950 0.00001 0.00000 0.00250 0.00251 0.87200 D19 -0.57344 0.00001 0.00000 -0.00102 -0.00102 -0.57446 D20 -2.73706 0.00001 0.00000 -0.00099 -0.00099 -2.73805 D21 1.53324 0.00000 0.00000 -0.00126 -0.00126 1.53198 D22 1.15305 -0.00001 0.00000 -0.00167 -0.00167 1.15138 D23 -1.01057 -0.00001 0.00000 -0.00164 -0.00164 -1.01221 D24 -3.02346 -0.00002 0.00000 -0.00191 -0.00191 -3.02537 D25 1.24399 -0.00001 0.00000 -0.00307 -0.00307 1.24093 D26 -0.91963 -0.00001 0.00000 -0.00304 -0.00304 -0.92267 D27 -2.93252 -0.00002 0.00000 -0.00330 -0.00331 -2.93582 D28 2.95515 0.00004 0.00000 0.00092 0.00092 2.95607 D29 0.79153 0.00004 0.00000 0.00094 0.00094 0.79248 D30 -1.22136 0.00003 0.00000 0.00068 0.00068 -1.22068 D31 0.77990 0.00000 0.00000 0.00062 0.00062 0.78053 D32 -2.19222 -0.00002 0.00000 0.00074 0.00074 -2.19148 D33 1.19536 0.00005 0.00000 0.00076 0.00076 1.19612 D34 -1.77676 0.00004 0.00000 0.00087 0.00087 -1.77589 D35 2.94770 0.00003 0.00000 0.00125 0.00124 2.94894 D36 -0.02443 0.00001 0.00000 0.00136 0.00136 -0.02307 D37 -0.60176 0.00004 0.00000 0.00130 0.00130 -0.60046 D38 2.70930 0.00003 0.00000 0.00141 0.00141 2.71071 D39 -1.06565 -0.00006 0.00000 -0.00140 -0.00140 -1.06704 D40 0.14972 -0.00004 0.00000 0.00144 0.00143 0.15116 D41 -1.07038 -0.00004 0.00000 -0.00123 -0.00123 -1.07162 D42 -2.61655 -0.00005 0.00000 0.00040 0.00040 -2.61615 D43 3.13000 -0.00005 0.00000 -0.00163 -0.00163 3.12837 D44 -1.93782 -0.00003 0.00000 0.00120 0.00120 -1.93661 D45 3.12526 -0.00003 0.00000 -0.00147 -0.00147 3.12380 D46 1.57910 -0.00004 0.00000 0.00017 0.00017 1.57927 D47 1.04970 -0.00006 0.00000 -0.00067 -0.00067 1.04903 D48 2.26507 -0.00004 0.00000 0.00216 0.00216 2.26723 D49 1.04496 -0.00004 0.00000 -0.00051 -0.00051 1.04445 D50 -0.50121 -0.00005 0.00000 0.00113 0.00113 -0.50008 D51 1.19504 -0.00001 0.00000 0.00093 0.00093 1.19597 D52 -2.98010 0.00003 0.00000 0.00171 0.00172 -2.97838 D53 -2.98080 -0.00001 0.00000 0.00141 0.00141 -2.97939 D54 -0.87276 0.00003 0.00000 0.00219 0.00220 -0.87056 D55 2.73962 0.00001 0.00000 -0.00176 -0.00176 2.73786 D56 -1.52998 0.00000 0.00000 -0.00218 -0.00218 -1.53217 D57 0.57606 0.00000 0.00000 -0.00173 -0.00173 0.57432 D58 1.42959 0.00001 0.00000 -0.00065 -0.00065 1.42894 D59 -2.84001 0.00000 0.00000 -0.00108 -0.00108 -2.84109 D60 -0.73397 0.00000 0.00000 -0.00063 -0.00063 -0.73460 D61 1.01305 -0.00003 0.00000 -0.00163 -0.00163 1.01142 D62 3.02663 -0.00003 0.00000 -0.00205 -0.00205 3.02457 D63 -1.15052 -0.00004 0.00000 -0.00161 -0.00160 -1.15212 D64 -0.79184 0.00001 0.00000 -0.00138 -0.00138 -0.79322 D65 1.22174 0.00000 0.00000 -0.00180 -0.00180 1.21993 D66 -2.95541 0.00000 0.00000 -0.00136 -0.00136 -2.95677 D67 -1.79179 0.00000 0.00000 -0.00186 -0.00186 -1.79365 D68 0.00834 -0.00001 0.00000 -0.00319 -0.00319 0.00515 D69 1.85385 -0.00002 0.00000 -0.00113 -0.00113 1.85272 D70 -0.00168 0.00002 0.00000 0.00043 0.00043 -0.00125 D71 1.79844 0.00001 0.00000 -0.00089 -0.00089 1.79755 D72 -2.63923 0.00001 0.00000 0.00116 0.00116 -2.63807 D73 -1.79738 0.00001 0.00000 -0.00286 -0.00286 -1.80024 D74 0.00274 0.00000 0.00000 -0.00418 -0.00418 -0.00144 D75 1.84825 0.00000 0.00000 -0.00212 -0.00212 1.84613 D76 2.63842 -0.00002 0.00000 -0.00133 -0.00133 2.63709 D77 -1.84464 -0.00003 0.00000 -0.00266 -0.00266 -1.84730 D78 0.00087 -0.00003 0.00000 -0.00060 -0.00060 0.00027 D79 1.20537 -0.00001 0.00000 0.00044 0.00044 1.20581 D80 -1.93876 -0.00002 0.00000 -0.00031 -0.00031 -1.93907 D81 2.31997 0.00000 0.00000 0.00021 0.00021 2.32018 D82 -0.82415 -0.00002 0.00000 -0.00054 -0.00054 -0.82469 D83 -0.45596 -0.00001 0.00000 -0.00053 -0.00053 -0.45649 D84 2.68310 -0.00003 0.00000 -0.00128 -0.00128 2.68182 D85 -3.12977 0.00003 0.00000 0.00142 0.00142 -3.12835 D86 0.00929 0.00002 0.00000 0.00067 0.00067 0.00996 D87 0.79768 0.00002 0.00000 0.00106 0.00106 0.79875 D88 -2.34644 0.00001 0.00000 0.00031 0.00031 -2.34613 D89 -1.20540 -0.00004 0.00000 -0.00061 -0.00061 -1.20601 D90 1.93942 -0.00006 0.00000 -0.00076 -0.00076 1.93865 D91 3.12761 0.00004 0.00000 0.00050 0.00050 3.12810 D92 -0.01076 0.00003 0.00000 0.00034 0.00034 -0.01042 D93 0.45616 0.00003 0.00000 0.00149 0.00149 0.45765 D94 -2.68221 0.00001 0.00000 0.00134 0.00134 -2.68088 D95 -0.79811 -0.00003 0.00000 -0.00067 -0.00067 -0.79878 D96 2.34670 -0.00005 0.00000 -0.00082 -0.00082 2.34588 D97 -0.00150 0.00000 0.00000 0.00174 0.00174 0.00024 D98 2.16402 0.00003 0.00000 0.00196 0.00196 2.16598 D99 -2.09023 0.00003 0.00000 0.00229 0.00229 -2.08794 D100 -2.16719 -0.00002 0.00000 0.00178 0.00178 -2.16541 D101 -0.00167 0.00000 0.00000 0.00200 0.00200 0.00033 D102 2.02727 0.00000 0.00000 0.00233 0.00233 2.02959 D103 2.08637 0.00000 0.00000 0.00216 0.00216 2.08853 D104 -2.03129 0.00002 0.00000 0.00237 0.00237 -2.02892 D105 -0.00236 0.00002 0.00000 0.00270 0.00270 0.00034 D106 -0.01603 0.00000 0.00000 -0.00045 -0.00045 -0.01648 D107 3.12357 -0.00001 0.00000 -0.00105 -0.00105 3.12252 D108 0.01657 -0.00002 0.00000 0.00008 0.00008 0.01665 D109 -3.12248 -0.00003 0.00000 -0.00004 -0.00004 -3.12252 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-1.939960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155712 -0.661357 -0.745695 2 6 0 -1.199648 -1.301109 0.042743 3 6 0 -1.257528 1.409112 0.052513 4 6 0 -2.185675 0.735025 -0.740465 5 1 0 -2.757494 -1.228060 -1.470652 6 1 0 -2.811250 1.280840 -1.461307 7 6 0 0.439228 -0.610950 -1.201512 8 1 0 0.088360 -1.256921 -2.009836 9 6 0 0.409657 0.799095 -1.195774 10 1 0 0.032842 1.436183 -1.999439 11 1 0 -1.122504 2.498472 -0.047946 12 1 0 -1.018008 -2.382822 -0.066029 13 6 0 -0.830672 0.818996 1.352116 14 1 0 0.173855 1.224295 1.652206 15 1 0 -1.559708 1.170290 2.135286 16 6 0 -0.798370 -0.702717 1.346627 17 1 0 0.222409 -1.067153 1.644279 18 1 0 -1.512001 -1.090251 2.126895 19 6 0 1.587253 -1.025287 -0.350091 20 6 0 1.539832 1.253885 -0.341014 21 8 0 2.073220 -2.095665 -0.021693 22 8 0 1.980947 2.340875 -0.004000 23 8 0 2.219077 0.125912 0.162351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394624 0.000000 3 C 2.393891 2.710857 0.000000 4 C 1.396713 2.394056 1.394513 0.000000 5 H 1.099480 2.173150 3.394791 2.171141 0.000000 6 H 2.171166 3.394980 2.173052 1.099487 2.509494 7 C 2.635151 2.170346 2.920995 2.985688 3.266847 8 H 2.643597 2.423633 3.629384 3.278779 2.896625 9 C 2.986070 2.921412 2.170218 2.635747 3.770380 10 H 3.280445 3.630744 2.424107 2.645460 3.894070 11 H 3.396895 3.801447 1.102284 2.172479 4.310954 12 H 2.172500 1.102237 3.801340 3.396952 2.516396 13 C 2.889288 2.519017 1.489769 2.494390 3.983855 14 H 3.838294 3.294624 2.154538 3.395828 4.935493 15 H 3.465574 3.258250 2.118087 2.975102 4.493279 16 C 2.494373 1.489702 2.519003 2.889233 3.471485 17 H 3.395895 2.154507 3.294817 3.838452 4.313757 18 H 2.974909 2.117951 3.258011 3.465144 3.809538 19 C 3.781366 2.827934 3.765789 4.181635 4.491503 20 C 4.181980 3.765635 2.829166 3.782615 5.089512 21 O 4.523857 3.368551 4.835582 5.164071 5.117423 22 O 5.164829 4.835537 3.370326 4.525691 6.110744 23 O 4.536863 3.706532 3.707486 4.537394 5.409824 6 7 8 9 10 6 H 0.000000 7 C 3.769877 0.000000 8 H 3.892153 1.092600 0.000000 9 C 3.267542 1.410367 2.234532 0.000000 10 H 2.898719 2.234411 2.693696 1.092588 0.000000 11 H 2.516362 3.665819 4.406607 2.559865 2.504317 12 H 4.311025 2.559763 2.504014 3.665945 4.407625 13 C 3.471504 3.190361 4.056694 2.833823 3.515607 14 H 4.313701 3.403271 4.424284 2.889184 3.660504 15 H 3.809732 4.278175 5.078337 3.887434 4.438791 16 C 3.983802 2.834269 3.515576 3.190387 4.057334 17 H 4.935668 2.890269 3.661493 3.403504 4.424851 18 H 4.492807 3.887842 4.438634 4.278145 5.078980 19 C 5.089189 1.488137 2.248351 2.330296 3.345949 20 C 4.493071 2.330106 3.346024 1.488200 2.248249 21 O 6.109937 2.503254 2.931872 3.539145 4.533054 22 O 5.119821 3.538955 4.533144 2.503270 2.931784 23 O 5.410574 2.360286 3.342241 2.360440 3.342121 11 12 13 14 15 11 H 0.000000 12 H 4.882446 0.000000 13 C 2.205897 3.506832 0.000000 14 H 2.488894 4.169432 1.124009 0.000000 15 H 2.592628 4.214716 1.126169 1.800423 0.000000 16 C 3.506780 2.206035 1.522065 2.179902 2.170201 17 H 4.169664 2.488930 2.179884 2.291976 2.902271 18 H 4.214330 2.593007 2.170188 2.902510 2.261060 19 C 4.455441 2.951436 3.485003 3.326786 4.571763 20 C 2.953458 4.454638 2.945353 2.416546 3.968148 21 O 5.596378 3.104854 4.337648 4.175124 5.340149 22 O 3.107761 5.595614 3.472804 2.693576 4.299192 23 O 4.103587 4.101783 3.346173 2.758450 4.388897 16 17 18 19 20 16 C 0.000000 17 H 1.124010 0.000000 18 H 1.126175 1.800453 0.000000 19 C 2.945182 2.417036 3.968004 0.000000 20 C 3.484768 3.326290 4.571568 2.279683 0.000000 21 O 3.472555 2.694217 4.298965 1.220541 3.406751 22 O 4.337308 4.174198 5.339853 3.406731 1.220536 23 O 3.345762 2.757934 4.388557 1.409631 1.409636 21 22 23 21 O 0.000000 22 O 4.437535 0.000000 23 O 2.233955 2.233929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306665 0.698580 -0.663390 2 6 0 1.370255 1.355287 0.134637 3 6 0 1.370739 -1.355570 0.133620 4 6 0 2.307058 -0.698133 -0.663719 5 1 0 2.914930 1.255296 -1.390671 6 1 0 2.915555 -1.254198 -1.391314 7 6 0 -0.292071 0.704932 -1.099913 8 1 0 0.066404 1.346541 -1.908373 9 6 0 -0.292357 -0.705435 -1.099784 10 1 0 0.064895 -1.347155 -1.908681 11 1 0 1.211910 -2.441419 0.030016 12 1 0 1.210785 2.441027 0.031364 13 6 0 0.966144 -0.761724 1.438633 14 1 0 -0.044495 -1.146857 1.744702 15 1 0 1.693361 -1.131485 2.214964 16 6 0 0.966068 0.760341 1.439200 17 1 0 -0.044519 1.145118 1.745892 18 1 0 1.693525 1.129575 2.215566 19 6 0 -1.424704 1.140090 -0.238327 20 6 0 -1.425544 -1.139593 -0.238312 21 8 0 -1.885422 2.219201 0.097795 22 8 0 -1.887091 -2.218333 0.097848 23 8 0 -2.076972 0.000495 0.274440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200675 0.8807585 0.6753660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5508901684 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=899243. SCF Done: E(RAM1) = -0.504196342534E-01 A.U. after 12 cycles Convg = 0.9580D-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 0.000099718 -0.000015218 0.000088950 2 6 -0.000024306 0.000107894 -0.000202770 3 6 0.000085141 0.000018371 -0.000056463 4 6 0.000097905 -0.000048216 -0.000014098 5 1 0.000000007 -0.000003250 0.000008833 6 1 -0.000007937 -0.000004076 0.000014162 7 6 -0.000140069 0.000093153 0.000084457 8 1 0.000030205 0.000013116 0.000008390 9 6 -0.000053561 -0.000170553 0.000061253 10 1 -0.000020074 0.000006953 0.000030399 11 1 -0.000023486 -0.000023099 -0.000023728 12 1 -0.000024600 -0.000004349 -0.000000841 13 6 -0.000011606 -0.000004634 -0.000000987 14 1 0.000005728 -0.000000900 -0.000011205 15 1 0.000000719 0.000001942 0.000002201 16 6 -0.000005227 -0.000001988 0.000039917 17 1 0.000008623 0.000000193 -0.000015215 18 1 0.000005123 -0.000002924 0.000009976 19 6 0.000019112 0.000027645 -0.000043732 20 6 -0.000023543 0.000002481 -0.000001663 21 8 -0.000014700 0.000000895 0.000015712 22 8 -0.000005825 0.000003002 0.000010292 23 8 0.000002653 0.000003562 -0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202770 RMS 0.000050687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143265 RMS 0.000019682 Search for a saddle point. Step number 28 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 10 11 12 13 14 15 20 21 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05041 0.00086 0.00148 0.00541 0.00708 Eigenvalues --- 0.00783 0.00943 0.00968 0.01226 0.01283 Eigenvalues --- 0.01641 0.01699 0.02054 0.02127 0.02148 Eigenvalues --- 0.02323 0.02428 0.02558 0.03155 0.03217 Eigenvalues --- 0.03309 0.03372 0.03622 0.03911 0.04118 Eigenvalues --- 0.05222 0.05597 0.05868 0.06251 0.06653 Eigenvalues --- 0.06755 0.09323 0.09682 0.09992 0.10157 Eigenvalues --- 0.10388 0.14101 0.14830 0.16247 0.20698 Eigenvalues --- 0.24219 0.24470 0.25861 0.27797 0.28949 Eigenvalues --- 0.29903 0.31414 0.32195 0.32291 0.33089 Eigenvalues --- 0.34217 0.35863 0.36401 0.36683 0.36817 Eigenvalues --- 0.38266 0.41160 0.44915 0.46161 0.56875 Eigenvalues --- 0.64329 1.18822 1.19445 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42321 -0.38820 -0.24389 -0.23016 -0.21309 R5 D40 D8 D72 D44 1 -0.16838 0.15314 0.13390 0.13176 0.13123 RFO step: Lambda0=1.260319008D-07 Lambda=-6.34402945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055283 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63546 -0.00014 0.00000 -0.00065 -0.00065 2.63481 R2 2.63941 -0.00003 0.00000 0.00012 0.00012 2.63952 R3 2.07772 0.00000 0.00000 0.00002 0.00002 2.07774 R4 4.10136 -0.00006 0.00000 -0.00019 -0.00019 4.10117 R5 4.58000 -0.00003 0.00000 -0.00003 -0.00003 4.57997 R6 2.08293 0.00001 0.00000 0.00011 0.00011 2.08304 R7 2.81513 0.00003 0.00000 0.00022 0.00022 2.81535 R8 2.63525 -0.00005 0.00000 -0.00048 -0.00048 2.63476 R9 5.51988 -0.00007 0.00000 0.00022 0.00022 5.52010 R10 4.10112 -0.00007 0.00000 0.00033 0.00033 4.10145 R11 2.08301 -0.00003 0.00000 -0.00008 -0.00008 2.08294 R12 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R13 2.07773 -0.00001 0.00000 0.00002 0.00002 2.07774 R14 2.06471 -0.00001 0.00000 -0.00011 -0.00011 2.06461 R15 2.66521 -0.00011 0.00000 -0.00062 -0.00062 2.66459 R16 4.83725 -0.00002 0.00000 0.00063 0.00063 4.83788 R17 2.81217 -0.00001 0.00000 0.00011 0.00011 2.81229 R18 2.06469 -0.00001 0.00000 -0.00005 -0.00005 2.06464 R19 4.83744 -0.00002 0.00000 0.00103 0.00103 4.83847 R20 2.81229 -0.00001 0.00000 -0.00005 -0.00005 2.81224 R21 2.12407 0.00000 0.00000 0.00006 0.00006 2.12413 R22 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R23 2.87629 -0.00001 0.00000 0.00004 0.00004 2.87632 R24 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R25 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12816 R26 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R27 2.66382 -0.00001 0.00000 -0.00001 -0.00001 2.66381 R28 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R29 2.66383 -0.00002 0.00000 0.00003 0.00003 2.66386 A1 2.06146 0.00002 0.00000 0.00006 0.00006 2.06152 A2 2.10777 -0.00002 0.00000 0.00005 0.00005 2.10782 A3 2.10138 0.00000 0.00000 -0.00014 -0.00014 2.10124 A4 1.61850 -0.00001 0.00000 -0.00046 -0.00046 1.61804 A5 1.44765 0.00000 0.00000 -0.00040 -0.00040 1.44725 A6 2.10292 0.00000 0.00000 -0.00004 -0.00004 2.10289 A7 2.08888 0.00001 0.00000 0.00007 0.00007 2.08895 A8 1.74228 0.00000 0.00000 0.00005 0.00005 1.74233 A9 1.41693 0.00001 0.00000 0.00038 0.00038 1.41731 A10 2.20283 0.00000 0.00000 0.00003 0.00003 2.20286 A11 2.02216 0.00000 0.00000 -0.00004 -0.00004 2.02212 A12 1.37780 -0.00003 0.00000 -0.00062 -0.00062 1.37718 A13 1.61916 -0.00003 0.00000 -0.00065 -0.00065 1.61851 A14 2.10299 0.00001 0.00000 -0.00037 -0.00037 2.10262 A15 2.08896 0.00000 0.00000 0.00037 0.00037 2.08933 A16 2.18117 0.00001 0.00000 0.00027 0.00027 2.18144 A17 1.50489 0.00001 0.00000 -0.00040 -0.00040 1.50449 A18 1.74195 0.00000 0.00000 -0.00070 -0.00070 1.74125 A19 2.02181 -0.00001 0.00000 0.00035 0.00035 2.02216 A20 2.06136 0.00001 0.00000 0.00028 0.00028 2.06164 A21 2.10141 -0.00001 0.00000 -0.00024 -0.00024 2.10117 A22 2.10777 0.00000 0.00000 -0.00002 -0.00002 2.10775 A23 1.08733 0.00000 0.00000 0.00007 0.00007 1.08741 A24 1.87523 -0.00001 0.00000 0.00005 0.00005 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-0.00023 -0.00023 1.92401 A44 1.87299 0.00001 0.00000 0.00024 0.00024 1.87323 A45 1.98117 -0.00001 0.00000 0.00007 0.00007 1.98124 A46 1.85501 0.00000 0.00000 -0.00010 -0.00010 1.85491 A47 1.92037 0.00001 0.00000 -0.00012 -0.00012 1.92025 A48 1.90510 0.00000 0.00000 0.00015 0.00015 1.90525 A49 1.98126 -0.00001 0.00000 0.00004 0.00004 1.98130 A50 1.92428 -0.00001 0.00000 -0.00018 -0.00018 1.92411 A51 1.87288 0.00001 0.00000 -0.00002 -0.00002 1.87285 A52 1.92034 0.00001 0.00000 0.00002 0.00002 1.92036 A53 1.90508 0.00000 0.00000 0.00003 0.00003 1.90510 A54 1.85504 0.00000 0.00000 0.00012 0.00012 1.85516 A55 2.35360 -0.00001 0.00000 -0.00002 -0.00002 2.35358 A56 1.90328 0.00001 0.00000 -0.00002 -0.00002 1.90325 A57 2.02631 0.00000 0.00000 0.00004 0.00004 2.02634 A58 2.35352 0.00000 0.00000 0.00009 0.00009 2.35362 A59 1.90339 0.00000 0.00000 -0.00012 -0.00012 1.90327 A60 2.02627 0.00000 0.00000 0.00003 0.00003 2.02630 A61 1.88357 -0.00003 0.00000 -0.00005 -0.00005 1.88352 D1 -1.19659 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-0.00020 -0.57465 D20 -2.73805 0.00000 0.00000 -0.00011 -0.00011 -2.73817 D21 1.53198 0.00000 0.00000 -0.00016 -0.00016 1.53182 D22 1.15138 0.00000 0.00000 -0.00069 -0.00069 1.15069 D23 -1.01221 0.00000 0.00000 -0.00060 -0.00060 -1.01282 D24 -3.02537 0.00000 0.00000 -0.00065 -0.00065 -3.02601 D25 1.24093 0.00001 0.00000 -0.00070 -0.00070 1.24023 D26 -0.92267 0.00001 0.00000 -0.00061 -0.00061 -0.92328 D27 -2.93582 0.00001 0.00000 -0.00065 -0.00065 -2.93648 D28 2.95607 0.00002 0.00000 -0.00018 -0.00018 2.95589 D29 0.79248 0.00001 0.00000 -0.00010 -0.00010 0.79237 D30 -1.22068 0.00001 0.00000 -0.00014 -0.00014 -1.22082 D31 0.78053 0.00001 0.00000 0.00030 0.00030 0.78083 D32 -2.19148 0.00000 0.00000 0.00012 0.00012 -2.19137 D33 1.19612 -0.00001 0.00000 0.00014 0.00014 1.19626 D34 -1.77589 -0.00002 0.00000 -0.00005 -0.00005 -1.77593 D35 2.94894 0.00001 0.00000 0.00020 0.00020 2.94914 D36 -0.02307 0.00000 0.00000 0.00002 0.00002 -0.02305 D37 -0.60046 0.00001 0.00000 0.00127 0.00127 -0.59919 D38 2.71071 0.00000 0.00000 0.00109 0.00109 2.71180 D39 -1.06704 0.00001 0.00000 -0.00024 -0.00024 -1.06728 D40 0.15116 0.00002 0.00000 -0.00016 -0.00016 0.15099 D41 -1.07162 0.00001 0.00000 -0.00025 -0.00025 -1.07186 D42 -2.61615 0.00001 0.00000 -0.00010 -0.00010 -2.61625 D43 3.12837 0.00002 0.00000 0.00060 0.00060 3.12897 D44 -1.93661 0.00002 0.00000 0.00067 0.00067 -1.93594 D45 3.12380 0.00002 0.00000 0.00059 0.00059 3.12438 D46 1.57927 0.00001 0.00000 0.00073 0.00073 1.58000 D47 1.04903 0.00001 0.00000 0.00037 0.00037 1.04940 D48 2.26723 0.00001 0.00000 0.00045 0.00045 2.26767 D49 1.04445 0.00001 0.00000 0.00036 0.00036 1.04481 D50 -0.50008 0.00001 0.00000 0.00051 0.00051 -0.49957 D51 1.19597 0.00001 0.00000 0.00042 0.00042 1.19639 D52 -2.97838 0.00000 0.00000 -0.00002 -0.00002 -2.97840 D53 -2.97939 0.00000 0.00000 0.00054 0.00054 -2.97885 D54 -0.87056 -0.00002 0.00000 0.00010 0.00010 -0.87046 D55 2.73786 -0.00002 0.00000 -0.00211 -0.00211 2.73575 D56 -1.53217 -0.00002 0.00000 -0.00222 -0.00222 -1.53438 D57 0.57432 -0.00002 0.00000 -0.00182 -0.00182 0.57250 D58 1.42894 0.00000 0.00000 -0.00106 -0.00106 1.42788 D59 -2.84109 0.00000 0.00000 -0.00117 -0.00117 -2.84225 D60 -0.73460 0.00000 0.00000 -0.00077 -0.00077 -0.73537 D61 1.01142 0.00002 0.00000 -0.00101 -0.00101 1.01040 D62 3.02457 0.00002 0.00000 -0.00112 -0.00112 3.02345 D63 -1.15212 0.00002 0.00000 -0.00072 -0.00072 -1.15284 D64 -0.79322 -0.00001 0.00000 -0.00125 -0.00125 -0.79447 D65 1.21993 -0.00001 0.00000 -0.00135 -0.00135 1.21858 D66 -2.95677 -0.00001 0.00000 -0.00096 -0.00096 -2.95772 D67 -1.79365 0.00000 0.00000 0.00085 0.00085 -1.79280 D68 0.00515 0.00000 0.00000 -0.00062 -0.00062 0.00453 D69 1.85272 0.00000 0.00000 -0.00016 -0.00016 1.85256 D70 -0.00125 0.00001 0.00000 0.00113 0.00113 -0.00013 D71 1.79755 0.00001 0.00000 -0.00035 -0.00035 1.79720 D72 -2.63807 0.00001 0.00000 0.00011 0.00011 -2.63796 D73 -1.80024 0.00001 0.00000 0.00074 0.00074 -1.79950 D74 -0.00144 0.00000 0.00000 -0.00074 -0.00074 -0.00218 D75 1.84613 0.00000 0.00000 -0.00028 -0.00028 1.84585 D76 2.63709 0.00001 0.00000 0.00098 0.00098 2.63807 D77 -1.84730 0.00000 0.00000 -0.00050 -0.00050 -1.84779 D78 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D79 1.20581 0.00000 0.00000 -0.00101 -0.00101 1.20480 D80 -1.93907 0.00001 0.00000 -0.00039 -0.00039 -1.93946 D81 2.32018 0.00000 0.00000 -0.00098 -0.00098 2.31920 D82 -0.82469 0.00002 0.00000 -0.00036 -0.00036 -0.82505 D83 -0.45649 -0.00001 0.00000 -0.00100 -0.00100 -0.45749 D84 2.68182 0.00000 0.00000 -0.00039 -0.00039 2.68143 D85 -3.12835 -0.00001 0.00000 -0.00101 -0.00101 -3.12936 D86 0.00996 0.00000 0.00000 -0.00039 -0.00039 0.00957 D87 0.79875 -0.00001 0.00000 -0.00093 -0.00093 0.79782 D88 -2.34613 0.00001 0.00000 -0.00031 -0.00031 -2.34644 D89 -1.20601 0.00003 0.00000 0.00083 0.00083 -1.20517 D90 1.93865 0.00003 0.00000 0.00069 0.00069 1.93935 D91 3.12810 -0.00001 0.00000 0.00059 0.00059 3.12870 D92 -0.01042 0.00000 0.00000 0.00045 0.00045 -0.00997 D93 0.45765 -0.00001 0.00000 -0.00059 -0.00059 0.45706 D94 -2.68088 -0.00001 0.00000 -0.00073 -0.00073 -2.68161 D95 -0.79878 0.00002 0.00000 0.00077 0.00077 -0.79801 D96 2.34588 0.00003 0.00000 0.00063 0.00063 2.34651 D97 0.00024 0.00000 0.00000 0.00117 0.00117 0.00141 D98 2.16598 -0.00001 0.00000 0.00098 0.00098 2.16696 D99 -2.08794 0.00000 0.00000 0.00115 0.00115 -2.08679 D100 -2.16541 0.00001 0.00000 0.00152 0.00152 -2.16389 D101 0.00033 0.00000 0.00000 0.00133 0.00133 0.00166 D102 2.02959 0.00000 0.00000 0.00150 0.00150 2.03110 D103 2.08853 0.00000 0.00000 0.00162 0.00162 2.09015 D104 -2.02892 -0.00001 0.00000 0.00143 0.00143 -2.02749 D105 0.00034 0.00000 0.00000 0.00161 0.00161 0.00195 D106 -0.01648 0.00000 0.00000 0.00068 0.00068 -0.01581 D107 3.12252 0.00001 0.00000 0.00116 0.00116 3.12368 D108 0.01665 0.00000 0.00000 -0.00070 -0.00070 0.01595 D109 -3.12252 0.00001 0.00000 -0.00081 -0.00081 -3.12333 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003316 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-2.541984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155179 -0.661562 -0.745876 2 6 0 -1.199660 -1.301202 0.042710 3 6 0 -1.257908 1.409216 0.052667 4 6 0 -2.185212 0.734879 -0.740636 5 1 0 -2.756565 -1.228152 -1.471266 6 1 0 -2.810597 1.280456 -1.461836 7 6 0 0.438964 -0.610792 -1.201566 8 1 0 0.088280 -1.256773 -2.009885 9 6 0 0.409424 0.798925 -1.195595 10 1 0 0.031965 1.436576 -1.998473 11 1 0 -1.123528 2.498593 -0.048037 12 1 0 -1.018232 -2.383030 -0.065849 13 6 0 -0.830153 0.819063 1.351951 14 1 0 0.174985 1.223890 1.650744 15 1 0 -1.557953 1.170956 2.135983 16 6 0 -0.798476 -0.702683 1.346698 17 1 0 0.222129 -1.067516 1.644498 18 1 0 -1.512464 -1.089836 2.126825 19 6 0 1.587041 -1.025261 -0.350174 20 6 0 1.539468 1.253879 -0.340801 21 8 0 2.072476 -2.095712 -0.021250 22 8 0 1.980158 2.340878 -0.003274 23 8 0 2.219150 0.125895 0.162001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394282 0.000000 3 C 2.393928 2.711062 0.000000 4 C 1.396775 2.393861 1.394257 0.000000 5 H 1.099491 2.172881 3.394710 2.171119 0.000000 6 H 2.171084 3.394662 2.172819 1.099495 2.509207 7 C 2.634352 2.170248 2.921113 2.984893 3.265774 8 H 2.642934 2.423614 3.629578 3.278176 2.895527 9 C 2.985374 2.921144 2.170393 2.635000 3.769419 10 H 3.279448 3.630255 2.423158 2.643937 3.892894 11 H 3.396743 3.801640 1.102244 2.171992 4.310571 12 H 2.172219 1.102295 3.801660 3.396842 2.516097 13 C 2.889433 2.519161 1.489763 2.494432 3.984057 14 H 3.837758 3.294163 2.154386 3.395344 4.934921 15 H 3.466975 3.259100 2.118254 2.976332 4.494957 16 C 2.494234 1.489819 2.519069 2.889046 3.471478 17 H 3.395627 2.154488 3.295244 3.838331 4.313515 18 H 2.974712 2.118032 3.257635 3.464752 3.809617 19 C 3.780617 2.827756 3.765991 4.180962 4.490537 20 C 4.181318 3.765414 2.829180 3.781861 5.088648 21 O 4.522714 3.367820 4.835436 5.163107 5.116136 22 O 5.164021 4.835090 3.369895 4.524736 6.109789 23 O 4.536418 3.706629 3.707937 4.536962 5.409136 6 7 8 9 10 6 H 0.000000 7 C 3.768846 0.000000 8 H 3.891192 1.092544 0.000000 9 C 3.266694 1.410039 2.234300 0.000000 10 H 2.896983 2.234373 2.693962 1.092560 0.000000 11 H 2.515728 3.666099 4.406824 2.560410 2.503447 12 H 4.310740 2.560098 2.504416 3.665974 4.407646 13 C 3.471663 3.189920 4.056422 2.833187 3.514244 14 H 4.313358 3.401678 4.422828 2.887422 3.658207 15 H 3.811221 4.278029 5.078599 3.886952 4.437581 16 C 3.983633 2.834316 3.515679 3.190157 4.056628 17 H 4.935555 2.890622 3.661728 3.403647 4.424690 18 H 4.492429 3.887896 4.438763 4.277797 5.078001 19 C 5.088353 1.488197 2.248226 2.330058 3.346011 20 C 4.492270 2.330026 3.345917 1.488172 2.248071 21 O 6.108863 2.503297 2.931812 3.538892 4.533229 22 O 5.118909 3.538860 4.533076 2.503289 2.931559 23 O 5.410011 2.360315 3.342076 2.360328 3.342053 11 12 13 14 15 11 H 0.000000 12 H 4.882791 0.000000 13 C 2.206095 3.506983 0.000000 14 H 2.489350 4.168972 1.124039 0.000000 15 H 2.592545 4.215469 1.126156 1.800371 0.000000 16 C 3.507009 2.206162 1.522084 2.179851 2.170322 17 H 4.170443 2.488847 2.179922 2.291899 2.901897 18 H 4.214038 2.593152 2.170223 2.903009 2.261267 19 C 4.456008 2.951580 3.484478 3.325094 4.571141 20 C 2.954078 4.454721 2.944415 2.414325 3.966782 21 O 5.596678 3.104355 4.336687 4.173223 5.338988 22 O 3.108013 5.595495 3.471369 2.691112 4.296902 23 O 4.104547 4.102105 3.345850 2.756911 4.388082 16 17 18 19 20 16 C 0.000000 17 H 1.124020 0.000000 18 H 1.126172 1.800541 0.000000 19 C 2.945186 2.417331 3.968202 0.000000 20 C 3.484504 3.326510 4.571265 2.279655 0.000000 21 O 3.471913 2.693639 4.298582 1.220535 3.406753 22 O 4.336645 4.174083 5.339056 3.406724 1.220532 23 O 3.346059 2.758645 4.389017 1.409626 1.409654 21 22 23 21 O 0.000000 22 O 4.437587 0.000000 23 O 2.233972 2.233961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306148 0.698794 -0.663178 2 6 0 1.370179 1.355303 0.134933 3 6 0 1.370941 -1.355758 0.133750 4 6 0 2.306564 -0.697980 -0.663678 5 1 0 2.914141 1.255481 -1.390725 6 1 0 2.914968 -1.253726 -1.391606 7 6 0 -0.291731 0.704906 -1.099980 8 1 0 0.066706 1.346622 -1.908297 9 6 0 -0.292084 -0.705133 -1.099799 10 1 0 0.065908 -1.347341 -1.907944 11 1 0 1.212735 -2.441618 0.029732 12 1 0 1.210977 2.441172 0.031988 13 6 0 0.965264 -0.762010 1.438466 14 1 0 -0.046044 -1.146659 1.743039 15 1 0 1.691108 -1.132471 2.215729 16 6 0 0.965865 0.760074 1.439460 17 1 0 -0.044573 1.145237 1.746195 18 1 0 1.693561 1.128795 2.215841 19 6 0 -1.424533 1.140122 -0.238540 20 6 0 -1.425292 -1.139533 -0.238524 21 8 0 -1.884730 2.219265 0.098172 22 8 0 -1.886495 -2.218322 0.097935 23 8 0 -2.077201 0.000533 0.273716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200518 0.8810237 0.6755134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5727716048 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=899243. SCF Done: E(RAM1) = -0.504196404077E-01 A.U. after 11 cycles Convg = 0.5372D-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 -0.000064987 0.000010830 -0.000047837 2 6 0.000023821 -0.000048018 0.000076425 3 6 0.000029503 0.000037784 0.000073428 4 6 -0.000073577 -0.000016264 -0.000057754 5 1 -0.000007156 -0.000001031 0.000002651 6 1 -0.000010389 0.000001649 0.000005683 7 6 0.000052694 -0.000041767 0.000021054 8 1 -0.000010227 -0.000017500 -0.000016056 9 6 0.000027423 0.000051768 -0.000051789 10 1 -0.000009690 -0.000000127 -0.000021771 11 1 0.000016830 0.000007450 0.000011320 12 1 -0.000002514 0.000029218 0.000007592 13 6 0.000012476 0.000001464 0.000003779 14 1 -0.000013877 0.000001712 0.000023884 15 1 -0.000011892 -0.000009388 -0.000011132 16 6 -0.000009206 -0.000019197 -0.000028578 17 1 -0.000001729 0.000009591 -0.000005889 18 1 0.000011061 -0.000003192 0.000002910 19 6 0.000004275 0.000007449 0.000008446 20 6 0.000024123 -0.000011781 0.000006759 21 8 0.000005335 0.000002309 -0.000008311 22 8 0.000004528 0.000003477 -0.000003715 23 8 0.000003174 0.000003565 0.000008899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076425 RMS 0.000026904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095999 RMS 0.000012550 Search for a saddle point. Step number 29 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 10 11 12 13 14 15 20 21 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05041 0.00049 0.00211 0.00531 0.00659 Eigenvalues --- 0.00794 0.00934 0.00960 0.01245 0.01295 Eigenvalues --- 0.01633 0.01715 0.02014 0.02117 0.02145 Eigenvalues --- 0.02326 0.02428 0.02596 0.03146 0.03209 Eigenvalues --- 0.03309 0.03376 0.03626 0.03916 0.04178 Eigenvalues --- 0.05234 0.05635 0.05909 0.06252 0.06660 Eigenvalues --- 0.06779 0.09351 0.09682 0.10007 0.10159 Eigenvalues --- 0.10396 0.14106 0.14838 0.16268 0.20794 Eigenvalues --- 0.24223 0.24474 0.25864 0.27939 0.28979 Eigenvalues --- 0.29905 0.31455 0.32195 0.32291 0.33205 Eigenvalues --- 0.34232 0.35872 0.36422 0.36696 0.36827 Eigenvalues --- 0.38303 0.41162 0.45034 0.46413 0.56908 Eigenvalues --- 0.64338 1.18822 1.19445 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42340 -0.39033 -0.24351 -0.23169 -0.21371 R5 D40 D72 D8 D44 1 -0.17089 0.15034 0.13432 0.13249 0.12502 RFO step: Lambda0=5.663705609D-09 Lambda=-6.10813982D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143465 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 0.00008 0.00000 -0.00017 -0.00017 2.63464 R2 2.63952 0.00000 0.00000 0.00006 0.00006 2.63958 R3 2.07774 0.00000 0.00000 0.00002 0.00002 2.07775 R4 4.10117 0.00003 0.00000 0.00160 0.00159 4.10277 R5 4.57997 0.00001 0.00000 0.00020 0.00020 4.58017 R6 2.08304 -0.00003 0.00000 0.00005 0.00005 2.08308 R7 2.81535 -0.00002 0.00000 -0.00006 -0.00006 2.81529 R8 2.63476 0.00010 0.00000 -0.00005 -0.00005 2.63471 R9 5.52010 0.00003 0.00000 -0.00030 -0.00030 5.51980 R10 4.10145 0.00003 0.00000 -0.00194 -0.00194 4.09951 R11 2.08294 0.00001 0.00000 -0.00001 -0.00001 2.08293 R12 2.81524 0.00001 0.00000 0.00008 0.00008 2.81533 R13 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07773 R14 2.06461 0.00002 0.00000 -0.00006 -0.00006 2.06455 R15 2.66459 0.00004 0.00000 0.00004 0.00004 2.66463 R16 4.83788 0.00000 0.00000 0.00126 0.00126 4.83915 R17 2.81229 0.00001 0.00000 -0.00012 -0.00012 2.81217 R18 2.06464 0.00002 0.00000 0.00001 0.00001 2.06465 R19 4.83847 0.00001 0.00000 -0.00239 -0.00239 4.83609 R20 2.81224 0.00002 0.00000 0.00009 0.00009 2.81233 R21 2.12413 -0.00001 0.00000 -0.00004 -0.00004 2.12409 R22 2.12813 0.00000 0.00000 0.00004 0.00004 2.12816 R23 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R24 2.12409 -0.00001 0.00000 0.00004 0.00004 2.12413 R25 2.12816 0.00000 0.00000 -0.00003 -0.00003 2.12813 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R27 2.66381 0.00001 0.00000 0.00007 0.00007 2.66388 R28 2.30647 0.00000 0.00000 -0.00001 -0.00001 2.30646 R29 2.66386 0.00000 0.00000 -0.00005 -0.00005 2.66381 A1 2.06152 -0.00001 0.00000 0.00023 0.00023 2.06174 A2 2.10782 0.00001 0.00000 -0.00010 -0.00010 2.10772 A3 2.10124 0.00000 0.00000 -0.00011 -0.00011 2.10113 A4 1.61804 0.00001 0.00000 0.00009 0.00009 1.61813 A5 1.44725 0.00000 0.00000 0.00033 0.00033 1.44758 A6 2.10289 0.00000 0.00000 -0.00025 -0.00025 2.10263 A7 2.08895 0.00000 0.00000 0.00060 0.00059 2.08955 A8 1.74233 -0.00001 0.00000 -0.00131 -0.00131 1.74102 A9 1.41731 0.00000 0.00000 -0.00038 -0.00038 1.41694 A10 2.20286 0.00000 0.00000 -0.00143 -0.00143 2.20143 A11 2.02212 -0.00001 0.00000 0.00017 0.00017 2.02229 A12 1.37718 0.00001 0.00000 0.00035 0.00035 1.37753 A13 1.61851 0.00001 0.00000 0.00005 0.00005 1.61856 A14 2.10262 -0.00001 0.00000 0.00041 0.00041 2.10303 A15 2.08933 0.00000 0.00000 -0.00065 -0.00065 2.08867 A16 2.18144 0.00000 0.00000 -0.00045 -0.00045 2.18100 A17 1.50449 -0.00001 0.00000 0.00087 0.00087 1.50536 A18 1.74125 0.00000 0.00000 0.00138 0.00138 1.74263 A19 2.02216 0.00001 0.00000 -0.00017 -0.00017 2.02199 A20 2.06164 -0.00001 0.00000 -0.00025 -0.00025 2.06139 A21 2.10117 0.00000 0.00000 0.00008 0.00008 2.10126 A22 2.10775 0.00001 0.00000 0.00012 0.00012 2.10787 A23 1.08741 0.00000 0.00000 -0.00009 -0.00009 1.08731 A24 1.87529 0.00001 0.00000 -0.00075 -0.00075 1.87454 A25 1.73745 0.00001 0.00000 0.00079 0.00079 1.73824 A26 2.14133 -0.00001 0.00000 -0.00010 -0.00010 2.14123 A27 1.52837 -0.00001 0.00000 -0.00020 -0.00020 1.52817 A28 1.97696 0.00000 0.00000 0.00009 0.00009 1.97705 A29 2.19881 -0.00001 0.00000 0.00028 0.00028 2.19908 A30 1.30385 0.00000 0.00000 -0.00083 -0.00083 1.30302 A31 2.10159 0.00001 0.00000 -0.00001 -0.00001 2.10158 A32 2.31623 0.00000 0.00000 -0.00085 -0.00085 2.31539 A33 1.86730 0.00000 0.00000 0.00009 0.00009 1.86739 A34 1.56331 0.00001 0.00000 0.00106 0.00106 1.56438 A35 1.56392 0.00001 0.00000 0.00082 0.00082 1.56474 A36 1.73861 0.00001 0.00000 -0.00071 -0.00071 1.73791 A37 2.19891 0.00000 0.00000 -0.00045 -0.00045 2.19847 A38 2.31599 -0.00001 0.00000 0.00098 0.00098 2.31698 A39 1.86729 -0.00001 0.00000 -0.00009 -0.00009 1.86720 A40 1.30268 0.00001 0.00000 0.00098 0.00098 1.30366 A41 2.10136 0.00001 0.00000 0.00005 0.00005 2.10141 A42 1.56505 0.00001 0.00000 -0.00109 -0.00109 1.56396 A43 1.92401 0.00001 0.00000 0.00001 0.00002 1.92403 A44 1.87323 0.00000 0.00000 -0.00046 -0.00046 1.87277 A45 1.98124 0.00000 0.00000 0.00011 0.00010 1.98134 A46 1.85491 0.00000 0.00000 0.00041 0.00041 1.85531 A47 1.92025 0.00000 0.00000 0.00017 0.00017 1.92042 A48 1.90525 0.00000 0.00000 -0.00024 -0.00024 1.90502 A49 1.98130 0.00002 0.00000 -0.00014 -0.00015 1.98115 A50 1.92411 0.00000 0.00000 -0.00003 -0.00003 1.92408 A51 1.87285 -0.00001 0.00000 0.00038 0.00038 1.87324 A52 1.92036 -0.00001 0.00000 -0.00002 -0.00002 1.92034 A53 1.90510 0.00000 0.00000 0.00013 0.00013 1.90523 A54 1.85516 0.00000 0.00000 -0.00032 -0.00032 1.85485 A55 2.35358 0.00000 0.00000 0.00007 0.00007 2.35366 A56 1.90325 0.00001 0.00000 -0.00004 -0.00004 1.90322 A57 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02631 A58 2.35362 0.00000 0.00000 -0.00007 -0.00007 2.35355 A59 1.90327 0.00001 0.00000 0.00002 0.00002 1.90328 A60 2.02630 0.00000 0.00000 0.00005 0.00005 2.02635 A61 1.88352 0.00000 0.00000 0.00001 0.00001 1.88353 D1 -1.19673 0.00001 0.00000 0.00055 0.00055 -1.19618 D2 -1.63293 0.00000 0.00000 0.00051 0.00051 -1.63242 D3 -2.94911 0.00000 0.00000 0.00067 0.00067 -2.94843 D4 0.59963 0.00001 0.00000 -0.00081 -0.00081 0.59882 D5 1.77554 0.00001 0.00000 0.00064 0.00064 1.77618 D6 1.33934 0.00000 0.00000 0.00060 0.00060 1.33994 D7 0.02317 0.00000 0.00000 0.00076 0.00076 0.02393 D8 -2.71128 0.00000 0.00000 -0.00072 -0.00072 -2.71200 D9 0.00016 0.00000 0.00000 -0.00032 -0.00032 -0.00016 D10 2.97301 0.00000 0.00000 -0.00060 -0.00060 2.97242 D11 -2.97278 0.00000 0.00000 -0.00041 -0.00041 -2.97319 D12 0.00008 0.00000 0.00000 -0.00069 -0.00069 -0.00061 D13 1.03629 0.00001 0.00000 -0.00020 -0.00020 1.03610 D14 1.03710 0.00001 0.00000 -0.00068 -0.00068 1.03642 D15 2.97985 0.00001 0.00000 -0.00049 -0.00049 2.97936 D16 -1.07133 0.00000 0.00000 -0.00062 -0.00062 -1.07195 D17 -1.07052 0.00000 0.00000 -0.00111 -0.00111 -1.07163 D18 0.87223 0.00000 0.00000 -0.00092 -0.00092 0.87131 D19 -0.57465 -0.00001 0.00000 0.00362 0.00362 -0.57104 D20 -2.73817 -0.00001 0.00000 0.00377 0.00377 -2.73439 D21 1.53182 0.00000 0.00000 0.00395 0.00395 1.53577 D22 1.15069 0.00000 0.00000 0.00309 0.00309 1.15379 D23 -1.01282 0.00001 0.00000 0.00325 0.00325 -1.00957 D24 -3.02601 0.00001 0.00000 0.00342 0.00342 -3.02259 D25 1.24023 0.00000 0.00000 0.00353 0.00353 1.24376 D26 -0.92328 0.00000 0.00000 0.00369 0.00368 -0.91960 D27 -2.93648 0.00000 0.00000 0.00386 0.00386 -2.93262 D28 2.95589 -0.00001 0.00000 0.00230 0.00230 2.95818 D29 0.79237 0.00000 0.00000 0.00245 0.00246 0.79483 D30 -1.22082 0.00000 0.00000 0.00263 0.00263 -1.21819 D31 0.78083 0.00000 0.00000 0.00042 0.00042 0.78124 D32 -2.19137 -0.00001 0.00000 0.00070 0.00070 -2.19067 D33 1.19626 0.00000 0.00000 0.00049 0.00049 1.19675 D34 -1.77593 0.00000 0.00000 0.00077 0.00077 -1.77517 D35 2.94914 0.00000 0.00000 0.00016 0.00016 2.94930 D36 -0.02305 0.00000 0.00000 0.00044 0.00044 -0.02261 D37 -0.59919 -0.00001 0.00000 -0.00104 -0.00104 -0.60023 D38 2.71180 -0.00001 0.00000 -0.00076 -0.00076 2.71104 D39 -1.06728 0.00000 0.00000 0.00008 0.00008 -1.06720 D40 0.15099 -0.00001 0.00000 -0.00085 -0.00085 0.15014 D41 -1.07186 0.00000 0.00000 0.00027 0.00027 -1.07159 D42 -2.61625 -0.00001 0.00000 -0.00079 -0.00079 -2.61704 D43 3.12897 0.00000 0.00000 -0.00059 -0.00059 3.12838 D44 -1.93594 -0.00001 0.00000 -0.00152 -0.00152 -1.93746 D45 3.12438 -0.00001 0.00000 -0.00040 -0.00040 3.12399 D46 1.58000 -0.00001 0.00000 -0.00146 -0.00146 1.57854 D47 1.04940 0.00000 0.00000 -0.00090 -0.00090 1.04850 D48 2.26767 -0.00001 0.00000 -0.00183 -0.00183 2.26584 D49 1.04481 -0.00001 0.00000 -0.00070 -0.00071 1.04411 D50 -0.49957 -0.00001 0.00000 -0.00177 -0.00177 -0.50134 D51 1.19639 -0.00001 0.00000 -0.00064 -0.00064 1.19575 D52 -2.97840 0.00000 0.00000 -0.00050 -0.00050 -2.97890 D53 -2.97885 -0.00001 0.00000 -0.00108 -0.00108 -2.97993 D54 -0.87046 0.00000 0.00000 -0.00093 -0.00093 -0.87139 D55 2.73575 0.00001 0.00000 0.00414 0.00414 2.73989 D56 -1.53438 0.00001 0.00000 0.00438 0.00438 -1.53001 D57 0.57250 0.00001 0.00000 0.00383 0.00383 0.57633 D58 1.42788 0.00000 0.00000 0.00306 0.00306 1.43094 D59 -2.84225 0.00000 0.00000 0.00329 0.00329 -2.83896 D60 -0.73537 0.00000 0.00000 0.00274 0.00274 -0.73262 D61 1.01040 0.00000 0.00000 0.00342 0.00342 1.01382 D62 3.02345 0.00000 0.00000 0.00365 0.00365 3.02710 D63 -1.15284 0.00000 0.00000 0.00310 0.00310 -1.14974 D64 -0.79447 0.00001 0.00000 0.00313 0.00313 -0.79134 D65 1.21858 0.00001 0.00000 0.00337 0.00337 1.22195 D66 -2.95772 0.00001 0.00000 0.00282 0.00282 -2.95490 D67 -1.79280 0.00001 0.00000 -0.00087 -0.00087 -1.79366 D68 0.00453 0.00001 0.00000 0.00121 0.00121 0.00574 D69 1.85256 0.00001 0.00000 0.00007 0.00007 1.85263 D70 -0.00013 0.00000 0.00000 -0.00220 -0.00220 -0.00233 D71 1.79720 0.00000 0.00000 -0.00012 -0.00012 1.79708 D72 -2.63796 0.00000 0.00000 -0.00126 -0.00126 -2.63922 D73 -1.79950 0.00000 0.00000 -0.00032 -0.00032 -1.79982 D74 -0.00218 0.00001 0.00000 0.00176 0.00176 -0.00042 D75 1.84585 0.00000 0.00000 0.00063 0.00062 1.84648 D76 2.63807 0.00000 0.00000 -0.00149 -0.00149 2.63658 D77 -1.84779 0.00000 0.00000 0.00059 0.00059 -1.84721 D78 0.00024 0.00000 0.00000 -0.00055 -0.00055 -0.00031 D79 1.20480 0.00000 0.00000 0.00179 0.00179 1.20658 D80 -1.93946 -0.00001 0.00000 0.00123 0.00123 -1.93823 D81 2.31920 0.00000 0.00000 0.00200 0.00200 2.32120 D82 -0.82505 0.00000 0.00000 0.00144 0.00144 -0.82362 D83 -0.45749 0.00000 0.00000 0.00207 0.00207 -0.45542 D84 2.68143 0.00000 0.00000 0.00152 0.00152 2.68295 D85 -3.12936 0.00001 0.00000 0.00131 0.00131 -3.12804 D86 0.00957 0.00000 0.00000 0.00076 0.00076 0.01033 D87 0.79782 0.00000 0.00000 0.00176 0.00176 0.79957 D88 -2.34644 0.00000 0.00000 0.00120 0.00120 -2.34524 D89 -1.20517 -0.00001 0.00000 0.00042 0.00042 -1.20475 D90 1.93935 -0.00001 0.00000 0.00067 0.00067 1.94002 D91 3.12870 0.00001 0.00000 -0.00007 -0.00007 3.12863 D92 -0.00997 0.00000 0.00000 0.00017 0.00017 -0.00979 D93 0.45706 0.00000 0.00000 0.00098 0.00098 0.45803 D94 -2.68161 0.00000 0.00000 0.00122 0.00122 -2.68039 D95 -0.79801 -0.00001 0.00000 0.00051 0.00051 -0.79750 D96 2.34651 -0.00001 0.00000 0.00075 0.00075 2.34727 D97 0.00141 -0.00001 0.00000 -0.00478 -0.00478 -0.00338 D98 2.16696 0.00000 0.00000 -0.00494 -0.00494 2.16201 D99 -2.08679 0.00000 0.00000 -0.00526 -0.00526 -2.09206 D100 -2.16389 -0.00001 0.00000 -0.00501 -0.00501 -2.16890 D101 0.00166 -0.00001 0.00000 -0.00517 -0.00517 -0.00351 D102 2.03110 -0.00001 0.00000 -0.00549 -0.00549 2.02561 D103 2.09015 -0.00001 0.00000 -0.00546 -0.00546 2.08469 D104 -2.02749 0.00000 0.00000 -0.00562 -0.00562 -2.03311 D105 0.00195 -0.00001 0.00000 -0.00594 -0.00594 -0.00399 D106 -0.01581 0.00000 0.00000 -0.00065 -0.00065 -0.01645 D107 3.12368 -0.00001 0.00000 -0.00109 -0.00109 3.12260 D108 0.01595 0.00000 0.00000 0.00030 0.00030 0.01626 D109 -3.12333 0.00000 0.00000 0.00049 0.00049 -3.12283 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008074 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-3.025873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155741 -0.660816 -0.745434 2 6 0 -1.200704 -1.301016 0.043121 3 6 0 -1.256876 1.409394 0.052261 4 6 0 -2.184720 0.735683 -0.740892 5 1 0 -2.757821 -1.227222 -1.470405 6 1 0 -2.809384 1.281453 -1.462555 7 6 0 0.439158 -0.611415 -1.201444 8 1 0 0.087956 -1.257802 -2.009172 9 6 0 0.409163 0.798314 -1.195559 10 1 0 0.032345 1.435423 -1.999177 11 1 0 -1.121249 2.498618 -0.048368 12 1 0 -1.020047 -2.382971 -0.065733 13 6 0 -0.831384 0.819144 1.352294 14 1 0 0.172247 1.225543 1.653925 15 1 0 -1.562226 1.169309 2.134296 16 6 0 -0.797364 -0.702544 1.346430 17 1 0 0.224572 -1.065881 1.641553 18 1 0 -1.508499 -1.091197 2.128395 19 6 0 1.587547 -1.025569 -0.350431 20 6 0 1.538918 1.253566 -0.340458 21 8 0 2.074095 -2.095821 -0.022501 22 8 0 1.979229 2.340706 -0.002916 23 8 0 2.218897 0.125787 0.162332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394192 0.000000 3 C 2.393751 2.711008 0.000000 4 C 1.396807 2.393974 1.394228 0.000000 5 H 1.099499 2.172745 3.394568 2.171090 0.000000 6 H 2.171157 3.394711 2.172859 1.099485 2.509218 7 C 2.635125 2.171092 2.920955 2.985217 3.266838 8 H 2.643407 2.423720 3.629327 3.278350 2.896490 9 C 2.985030 2.921162 2.169368 2.634174 3.769367 10 H 3.279300 3.630357 2.423049 2.643538 3.892853 11 H 3.396777 3.801566 1.102238 2.172210 4.310736 12 H 2.172006 1.102321 3.801584 3.396808 2.515694 13 C 2.888714 2.519010 1.489807 2.493975 3.983265 14 H 3.838593 3.295934 2.154419 3.395644 4.935868 15 H 3.463303 3.256719 2.117959 2.973589 4.490733 16 C 2.494560 1.489787 2.519188 2.889666 3.471778 17 H 3.395243 2.154457 3.293558 3.837495 4.313349 18 H 2.977086 2.118284 3.259847 3.468079 3.811911 19 C 3.781703 2.829328 3.765892 4.181443 4.491907 20 C 4.180833 3.765441 2.827538 3.780744 5.088522 21 O 4.524752 3.370509 4.836061 5.164398 5.118428 22 O 5.163182 4.834898 3.367902 4.523182 6.109278 23 O 4.536545 3.707243 3.706853 4.536478 5.409639 6 7 8 9 10 6 H 0.000000 7 C 3.768840 0.000000 8 H 3.891168 1.092512 0.000000 9 C 3.265540 1.410061 2.234448 0.000000 10 H 2.896047 2.234149 2.693818 1.092567 0.000000 11 H 2.516190 3.665618 4.406543 2.559148 2.503361 12 H 4.310550 2.560767 2.504123 3.666023 4.407479 13 C 3.471252 3.190981 4.056889 2.833892 3.515421 14 H 4.313432 3.405699 4.426329 2.891056 3.661799 15 H 3.808585 4.278280 5.077627 3.887408 4.438364 16 C 3.984328 2.833541 3.514566 3.189042 4.056157 17 H 4.934608 2.887078 3.658318 3.399780 4.421356 18 H 4.496298 3.887337 4.438005 4.277423 5.078864 19 C 5.088435 1.488135 2.248139 2.330103 3.345669 20 C 4.490836 2.330005 3.346172 1.488219 2.248151 21 O 6.109673 2.503275 2.931533 3.538938 4.532734 22 O 5.116969 3.538829 4.533348 2.503293 2.931715 23 O 5.409199 2.360260 3.342254 2.360360 3.341898 11 12 13 14 15 11 H 0.000000 12 H 4.882668 0.000000 13 C 2.206016 3.507126 0.000000 14 H 2.488303 4.171349 1.124018 0.000000 15 H 2.593366 4.213404 1.126176 1.800643 0.000000 16 C 3.506822 2.206270 1.522080 2.179958 2.170157 17 H 4.168059 2.489705 2.179916 2.292054 2.903707 18 H 4.216044 2.592578 2.170304 2.901261 2.261152 19 C 4.455189 2.953497 3.486182 3.329868 4.573011 20 C 2.951602 4.455129 2.944904 2.417878 3.968450 21 O 5.596406 3.107739 4.339228 4.178383 5.341880 22 O 3.104829 5.595778 3.471497 2.693306 4.299041 23 O 4.102596 4.103248 3.346785 2.760994 4.390270 16 17 18 19 20 16 C 0.000000 17 H 1.124039 0.000000 18 H 1.126159 1.800331 0.000000 19 C 2.944739 2.413986 3.966660 0.000000 20 C 3.482839 3.322003 4.569453 2.279675 0.000000 21 O 3.472819 2.692692 4.297745 1.220536 3.406744 22 O 4.334926 4.169885 5.337106 3.406756 1.220526 23 O 3.344556 2.754179 4.386336 1.409663 1.409630 21 22 23 21 O 0.000000 22 O 4.437585 0.000000 23 O 2.233981 2.233969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305935 0.700660 -0.662649 2 6 0 1.369825 1.356472 0.135713 3 6 0 1.371348 -1.354534 0.132819 4 6 0 2.306756 -0.696146 -0.664307 5 1 0 2.913988 1.258029 -1.389636 6 1 0 2.914965 -1.251187 -1.392921 7 6 0 -0.292709 0.705580 -1.099585 8 1 0 0.065531 1.348335 -1.907120 9 6 0 -0.291129 -0.704480 -1.099963 10 1 0 0.066847 -1.345482 -1.909081 11 1 0 1.213031 -2.440347 0.028533 12 1 0 1.210248 2.442319 0.032842 13 6 0 0.967407 -0.761601 1.438494 14 1 0 -0.041981 -1.149028 1.745825 15 1 0 1.696751 -1.129886 2.213539 16 6 0 0.964063 0.760475 1.439405 17 1 0 -0.048138 1.143017 1.743663 18 1 0 1.688617 1.131247 2.217726 19 6 0 -1.426230 1.139012 -0.238300 20 6 0 -1.423537 -1.140661 -0.238456 21 8 0 -1.888659 2.217386 0.097818 22 8 0 -1.883211 -2.220195 0.097684 23 8 0 -2.076909 -0.001651 0.274198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200720 0.8809905 0.6754906 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5720971854 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=899243. SCF Done: E(RAM1) = -0.504193766182E-01 A.U. after 11 cycles Convg = 0.7909D-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 -0.000126055 0.000040644 -0.000066689 2 6 0.000119605 -0.000084456 0.000069447 3 6 0.000056314 0.000079467 0.000148093 4 6 -0.000103470 -0.000099148 -0.000129826 5 1 -0.000005684 -0.000000981 -0.000000148 6 1 -0.000019212 -0.000001794 0.000007016 7 6 -0.000015132 -0.000042665 0.000028129 8 1 -0.000001488 -0.000006819 -0.000037572 9 6 0.000088643 0.000012119 -0.000048277 10 1 -0.000023921 0.000028913 -0.000011261 11 1 -0.000008477 0.000017449 -0.000003430 12 1 -0.000004084 0.000044168 0.000035089 13 6 0.000019431 0.000011635 0.000012012 14 1 -0.000001809 -0.000019547 0.000000564 15 1 0.000021003 0.000010943 0.000009445 16 6 -0.000020803 -0.000023570 -0.000031106 17 1 -0.000014634 0.000000371 0.000017452 18 1 -0.000012653 0.000009036 -0.000012612 19 6 0.000010934 0.000019992 -0.000014981 20 6 0.000042060 -0.000021276 0.000004293 21 8 -0.000008158 0.000004783 0.000007105 22 8 -0.000001609 0.000010686 0.000012361 23 8 0.000009199 0.000010050 0.000004896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148093 RMS 0.000045912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190976 RMS 0.000020076 Search for a saddle point. Step number 30 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 10 11 12 13 14 15 20 21 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05027 0.00123 0.00302 0.00528 0.00606 Eigenvalues --- 0.00824 0.00942 0.00962 0.01221 0.01312 Eigenvalues --- 0.01619 0.01717 0.01970 0.02117 0.02146 Eigenvalues --- 0.02323 0.02424 0.02602 0.03154 0.03196 Eigenvalues --- 0.03302 0.03378 0.03624 0.03912 0.04184 Eigenvalues --- 0.05257 0.05637 0.05947 0.06250 0.06665 Eigenvalues --- 0.06794 0.09370 0.09695 0.10016 0.10160 Eigenvalues --- 0.10416 0.14116 0.14849 0.16286 0.20871 Eigenvalues --- 0.24219 0.24476 0.25866 0.27981 0.29000 Eigenvalues --- 0.29907 0.31498 0.32195 0.32292 0.33245 Eigenvalues --- 0.34262 0.35884 0.36438 0.36705 0.36838 Eigenvalues --- 0.38320 0.41163 0.45149 0.46648 0.56942 Eigenvalues --- 0.64364 1.18822 1.19445 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.42347 -0.39084 -0.24076 -0.23485 -0.21368 R5 D40 D72 D8 A16 1 -0.17092 0.14946 0.13529 0.13109 0.12394 RFO step: Lambda0=1.620149848D-10 Lambda=-9.72845272D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103916 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63464 0.00013 0.00000 0.00044 0.00044 2.63508 R2 2.63958 -0.00003 0.00000 -0.00011 -0.00011 2.63948 R3 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R4 4.10277 0.00002 0.00000 -0.00128 -0.00128 4.10149 R5 4.58017 0.00001 0.00000 -0.00042 -0.00042 4.57975 R6 2.08308 -0.00005 0.00000 -0.00015 -0.00015 2.08293 R7 2.81529 -0.00002 0.00000 -0.00007 -0.00007 2.81522 R8 2.63471 0.00019 0.00000 0.00036 0.00036 2.63507 R9 5.51980 0.00003 0.00000 0.00051 0.00051 5.52032 R10 4.09951 0.00004 0.00000 0.00183 0.00183 4.10134 R11 2.08293 0.00001 0.00000 0.00001 0.00001 2.08293 R12 2.81533 0.00002 0.00000 -0.00009 -0.00009 2.81524 R13 2.07773 0.00001 0.00000 0.00000 0.00000 2.07773 R14 2.06455 0.00003 0.00000 0.00015 0.00015 2.06470 R15 2.66463 0.00004 0.00000 0.00016 0.00016 2.66479 R16 4.83915 0.00001 0.00000 -0.00120 -0.00120 4.83795 R17 2.81217 0.00000 0.00000 0.00009 0.00009 2.81226 R18 2.06465 0.00003 0.00000 0.00002 0.00002 2.06467 R19 4.83609 0.00002 0.00000 0.00175 0.00175 4.83784 R20 2.81233 0.00004 0.00000 -0.00005 -0.00005 2.81227 R21 2.12409 -0.00001 0.00000 0.00000 0.00000 2.12408 R22 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R23 2.87631 0.00001 0.00000 0.00000 0.00000 2.87632 R24 2.12413 -0.00001 0.00000 -0.00004 -0.00004 2.12409 R25 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R26 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R27 2.66388 0.00001 0.00000 -0.00006 -0.00006 2.66381 R28 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R29 2.66381 -0.00001 0.00000 0.00001 0.00001 2.66382 A1 2.06174 -0.00002 0.00000 -0.00024 -0.00024 2.06150 A2 2.10772 0.00001 0.00000 0.00008 0.00008 2.10780 A3 2.10113 0.00001 0.00000 0.00017 0.00017 2.10130 A4 1.61813 0.00002 0.00000 0.00040 0.00040 1.61853 A5 1.44758 0.00000 0.00000 0.00040 0.00040 1.44799 A6 2.10263 0.00000 0.00000 0.00024 0.00024 2.10287 A7 2.08955 0.00001 0.00000 -0.00051 -0.00051 2.08904 A8 1.74102 -0.00001 0.00000 0.00086 0.00086 1.74188 A9 1.41694 0.00001 0.00000 0.00002 0.00002 1.41696 A10 2.20143 0.00000 0.00000 0.00095 0.00095 2.20237 A11 2.02229 -0.00002 0.00000 -0.00023 -0.00023 2.02207 A12 1.37753 0.00001 0.00000 0.00006 0.00006 1.37759 A13 1.61856 0.00001 0.00000 0.00002 0.00002 1.61858 A14 2.10303 -0.00001 0.00000 -0.00020 -0.00020 2.10283 A15 2.08867 0.00000 0.00000 0.00034 0.00034 2.08901 A16 2.18100 0.00000 0.00000 0.00014 0.00014 2.18114 A17 1.50536 -0.00001 0.00000 -0.00073 -0.00073 1.50463 A18 1.74263 0.00000 0.00000 -0.00076 -0.00076 1.74187 A19 2.02199 0.00001 0.00000 0.00012 0.00012 2.02211 A20 2.06139 -0.00001 0.00000 0.00013 0.00013 2.06152 A21 2.10126 0.00000 0.00000 0.00004 0.00004 2.10129 A22 2.10787 0.00002 0.00000 -0.00009 -0.00009 2.10778 A23 1.08731 0.00001 0.00000 0.00001 0.00001 1.08732 A24 1.87454 0.00002 0.00000 0.00057 0.00056 1.87510 A25 1.73824 0.00001 0.00000 -0.00013 -0.00013 1.73811 A26 2.14123 0.00000 0.00000 0.00039 0.00039 2.14162 A27 1.52817 -0.00001 0.00000 0.00009 0.00009 1.52826 A28 1.97705 -0.00001 0.00000 -0.00033 -0.00033 1.97672 A29 2.19908 0.00000 0.00000 -0.00031 -0.00031 2.19877 A30 1.30302 0.00001 0.00000 0.00034 0.00034 1.30336 A31 2.10158 0.00001 0.00000 0.00002 0.00002 2.10160 A32 2.31539 0.00000 0.00000 0.00065 0.00065 2.31603 A33 1.86739 -0.00001 0.00000 -0.00012 -0.00012 1.86727 A34 1.56438 0.00000 0.00000 -0.00018 -0.00018 1.56420 A35 1.56474 0.00000 0.00000 -0.00047 -0.00047 1.56427 A36 1.73791 0.00001 0.00000 0.00026 0.00026 1.73816 A37 2.19847 0.00001 0.00000 0.00026 0.00026 2.19873 A38 2.31698 -0.00002 0.00000 -0.00082 -0.00082 2.31616 A39 1.86720 -0.00001 0.00000 0.00003 0.00003 1.86723 A40 1.30366 0.00000 0.00000 -0.00032 -0.00032 1.30334 A41 2.10141 0.00000 0.00000 0.00018 0.00018 2.10159 A42 1.56396 0.00001 0.00000 0.00032 0.00032 1.56428 A43 1.92403 0.00002 0.00000 0.00014 0.00014 1.92417 A44 1.87277 0.00000 0.00000 0.00024 0.00024 1.87301 A45 1.98134 -0.00001 0.00000 -0.00009 -0.00009 1.98125 A46 1.85531 -0.00001 0.00000 -0.00029 -0.00029 1.85502 A47 1.92042 -0.00001 0.00000 -0.00013 -0.00013 1.92029 A48 1.90502 0.00001 0.00000 0.00013 0.00013 1.90514 A49 1.98115 0.00003 0.00000 0.00012 0.00012 1.98127 A50 1.92408 0.00000 0.00000 0.00006 0.00007 1.92415 A51 1.87324 -0.00001 0.00000 -0.00024 -0.00024 1.87300 A52 1.92034 -0.00002 0.00000 -0.00004 -0.00004 1.92030 A53 1.90523 0.00000 0.00000 -0.00011 -0.00011 1.90513 A54 1.85485 0.00000 0.00000 0.00020 0.00020 1.85504 A55 2.35366 -0.00001 0.00000 -0.00009 -0.00009 2.35357 A56 1.90322 0.00002 0.00000 0.00009 0.00009 1.90330 A57 2.02631 -0.00001 0.00000 0.00000 0.00000 2.02631 A58 2.35355 0.00000 0.00000 0.00000 0.00000 2.35356 A59 1.90328 0.00000 0.00000 0.00004 0.00004 1.90332 A60 2.02635 0.00000 0.00000 -0.00004 -0.00004 2.02631 A61 1.88353 0.00000 0.00000 -0.00003 -0.00003 1.88351 D1 -1.19618 0.00001 0.00000 -0.00028 -0.00028 -1.19646 D2 -1.63242 0.00001 0.00000 -0.00037 -0.00037 -1.63279 D3 -2.94843 -0.00001 0.00000 -0.00058 -0.00058 -2.94902 D4 0.59882 0.00001 0.00000 0.00086 0.00086 0.59968 D5 1.77618 0.00001 0.00000 -0.00022 -0.00022 1.77596 D6 1.33994 0.00001 0.00000 -0.00031 -0.00031 1.33963 D7 0.02393 -0.00001 0.00000 -0.00053 -0.00053 0.02340 D8 -2.71200 0.00001 0.00000 0.00092 0.00092 -2.71108 D9 -0.00016 0.00000 0.00000 0.00025 0.00025 0.00009 D10 2.97242 0.00000 0.00000 0.00071 0.00071 2.97313 D11 -2.97319 0.00000 0.00000 0.00020 0.00020 -2.97299 D12 -0.00061 0.00000 0.00000 0.00067 0.00067 0.00006 D13 1.03610 0.00002 0.00000 0.00007 0.00007 1.03616 D14 1.03642 0.00002 0.00000 -0.00023 -0.00023 1.03619 D15 2.97936 0.00001 0.00000 -0.00024 -0.00024 2.97911 D16 -1.07195 0.00001 0.00000 0.00036 0.00036 -1.07159 D17 -1.07163 0.00001 0.00000 0.00006 0.00006 -1.07156 D18 0.87131 0.00000 0.00000 0.00005 0.00005 0.87136 D19 -0.57104 -0.00002 0.00000 -0.00285 -0.00285 -0.57389 D20 -2.73439 -0.00002 0.00000 -0.00294 -0.00294 -2.73734 D21 1.53577 -0.00002 0.00000 -0.00308 -0.00308 1.53269 D22 1.15379 -0.00001 0.00000 -0.00200 -0.00200 1.15179 D23 -1.00957 0.00000 0.00000 -0.00209 -0.00209 -1.01166 D24 -3.02259 0.00000 0.00000 -0.00222 -0.00222 -3.02481 D25 1.24376 -0.00001 0.00000 -0.00199 -0.00199 1.24177 D26 -0.91960 -0.00001 0.00000 -0.00208 -0.00208 -0.92168 D27 -2.93262 0.00000 0.00000 -0.00221 -0.00221 -2.93483 D28 2.95818 -0.00001 0.00000 -0.00158 -0.00158 2.95661 D29 0.79483 0.00000 0.00000 -0.00167 -0.00167 0.79316 D30 -1.21819 0.00000 0.00000 -0.00180 -0.00180 -1.21999 D31 0.78124 0.00000 0.00000 -0.00053 -0.00053 0.78071 D32 -2.19067 -0.00001 0.00000 -0.00101 -0.00101 -2.19168 D33 1.19675 0.00000 0.00000 -0.00040 -0.00040 1.19634 D34 -1.77517 0.00000 0.00000 -0.00088 -0.00088 -1.77605 D35 2.94930 -0.00001 0.00000 -0.00036 -0.00036 2.94894 D36 -0.02261 -0.00001 0.00000 -0.00084 -0.00084 -0.02345 D37 -0.60023 0.00000 0.00000 0.00041 0.00041 -0.59982 D38 2.71104 0.00000 0.00000 -0.00007 -0.00007 2.71097 D39 -1.06720 0.00000 0.00000 0.00020 0.00020 -1.06700 D40 0.15014 -0.00001 0.00000 0.00040 0.00040 0.15054 D41 -1.07159 -0.00001 0.00000 0.00003 0.00003 -1.07156 D42 -2.61704 -0.00001 0.00000 0.00017 0.00017 -2.61687 D43 3.12838 0.00001 0.00000 0.00038 0.00038 3.12875 D44 -1.93746 0.00000 0.00000 0.00058 0.00058 -1.93689 D45 3.12399 -0.00001 0.00000 0.00021 0.00021 3.12420 D46 1.57854 -0.00001 0.00000 0.00035 0.00035 1.57889 D47 1.04850 0.00000 0.00000 0.00073 0.00073 1.04924 D48 2.26584 -0.00001 0.00000 0.00094 0.00094 2.26678 D49 1.04411 -0.00001 0.00000 0.00057 0.00057 1.04468 D50 -0.50134 -0.00001 0.00000 0.00071 0.00071 -0.50063 D51 1.19575 0.00000 0.00000 -0.00027 -0.00027 1.19549 D52 -2.97890 0.00000 0.00000 -0.00015 -0.00015 -2.97904 D53 -2.97993 0.00000 0.00000 -0.00003 -0.00003 -2.97996 D54 -0.87139 0.00001 0.00000 0.00009 0.00009 -0.87131 D55 2.73989 0.00000 0.00000 -0.00250 -0.00250 2.73739 D56 -1.53001 0.00000 0.00000 -0.00264 -0.00264 -1.53265 D57 0.57633 0.00000 0.00000 -0.00238 -0.00238 0.57396 D58 1.43094 -0.00001 0.00000 -0.00205 -0.00205 1.42888 D59 -2.83896 -0.00001 0.00000 -0.00219 -0.00219 -2.84116 D60 -0.73262 0.00000 0.00000 -0.00193 -0.00193 -0.73455 D61 1.01382 -0.00002 0.00000 -0.00216 -0.00216 1.01166 D62 3.02710 -0.00001 0.00000 -0.00230 -0.00230 3.02481 D63 -1.14974 -0.00001 0.00000 -0.00203 -0.00203 -1.15177 D64 -0.79134 0.00000 0.00000 -0.00185 -0.00185 -0.79319 D65 1.22195 0.00000 0.00000 -0.00199 -0.00199 1.21996 D66 -2.95490 0.00000 0.00000 -0.00172 -0.00172 -2.95662 D67 -1.79366 0.00001 0.00000 0.00140 0.00140 -1.79226 D68 0.00574 0.00000 0.00000 0.00037 0.00037 0.00611 D69 1.85263 0.00000 0.00000 0.00040 0.00040 1.85304 D70 -0.00233 0.00001 0.00000 0.00218 0.00218 -0.00015 D71 1.79708 0.00000 0.00000 0.00115 0.00115 1.79823 D72 -2.63922 0.00000 0.00000 0.00118 0.00118 -2.63803 D73 -1.79982 0.00000 0.00000 0.00134 0.00134 -1.79847 D74 -0.00042 -0.00001 0.00000 0.00032 0.00032 -0.00010 D75 1.84648 -0.00001 0.00000 0.00035 0.00035 1.84683 D76 2.63658 0.00000 0.00000 0.00136 0.00136 2.63794 D77 -1.84721 -0.00001 0.00000 0.00034 0.00034 -1.84687 D78 -0.00031 -0.00001 0.00000 0.00037 0.00037 0.00005 D79 1.20658 -0.00001 0.00000 -0.00116 -0.00116 1.20542 D80 -1.93823 -0.00001 0.00000 -0.00094 -0.00094 -1.93917 D81 2.32120 0.00000 0.00000 -0.00120 -0.00120 2.32000 D82 -0.82362 0.00000 0.00000 -0.00097 -0.00097 -0.82459 D83 -0.45542 -0.00001 0.00000 -0.00151 -0.00151 -0.45693 D84 2.68295 -0.00001 0.00000 -0.00129 -0.00129 2.68166 D85 -3.12804 0.00000 0.00000 -0.00063 -0.00063 -3.12868 D86 0.01033 0.00000 0.00000 -0.00041 -0.00041 0.00991 D87 0.79957 0.00000 0.00000 -0.00122 -0.00122 0.79835 D88 -2.34524 0.00000 0.00000 -0.00100 -0.00100 -2.34624 D89 -1.20475 -0.00001 0.00000 -0.00050 -0.00050 -1.20525 D90 1.94002 -0.00001 0.00000 -0.00080 -0.00080 1.93921 D91 3.12863 0.00001 0.00000 0.00010 0.00010 3.12872 D92 -0.00979 0.00001 0.00000 -0.00021 -0.00021 -0.01000 D93 0.45803 0.00000 0.00000 -0.00086 -0.00086 0.45717 D94 -2.68039 -0.00001 0.00000 -0.00117 -0.00117 -2.68156 D95 -0.79750 0.00000 0.00000 -0.00065 -0.00065 -0.79815 D96 2.34727 -0.00001 0.00000 -0.00096 -0.00096 2.34631 D97 -0.00338 0.00001 0.00000 0.00336 0.00336 -0.00002 D98 2.16201 0.00001 0.00000 0.00350 0.00350 2.16552 D99 -2.09206 0.00000 0.00000 0.00366 0.00366 -2.08840 D100 -2.16890 0.00000 0.00000 0.00334 0.00334 -2.16556 D101 -0.00351 0.00000 0.00000 0.00348 0.00348 -0.00003 D102 2.02561 0.00000 0.00000 0.00364 0.00364 2.02924 D103 2.08469 0.00001 0.00000 0.00369 0.00369 2.08838 D104 -2.03311 0.00001 0.00000 0.00384 0.00384 -2.02927 D105 -0.00399 0.00001 0.00000 0.00399 0.00399 0.00000 D106 -0.01645 0.00000 0.00000 0.00028 0.00028 -0.01617 D107 3.12260 0.00000 0.00000 0.00045 0.00045 3.12305 D108 0.01626 0.00000 0.00000 -0.00005 -0.00005 0.01621 D109 -3.12283 -0.00001 0.00000 -0.00029 -0.00029 -3.12312 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005883 0.001800 NO RMS Displacement 0.001039 0.001200 YES Predicted change in Energy=-4.863329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155703 -0.661068 -0.745848 2 6 0 -1.200105 -1.301112 0.042567 3 6 0 -1.257349 1.409274 0.052701 4 6 0 -2.185225 0.735361 -0.740580 5 1 0 -2.757559 -1.227487 -1.470976 6 1 0 -2.810640 1.281285 -1.461480 7 6 0 0.439311 -0.611243 -1.201260 8 1 0 0.088729 -1.257645 -2.009352 9 6 0 0.409494 0.798576 -1.195912 10 1 0 0.031880 1.435644 -1.999204 11 1 0 -1.122198 2.498563 -0.047890 12 1 0 -1.019049 -2.382935 -0.066110 13 6 0 -0.830503 0.818832 1.352148 14 1 0 0.174148 1.223909 1.652152 15 1 0 -1.559371 1.170137 2.135465 16 6 0 -0.798354 -0.702899 1.346444 17 1 0 0.222562 -1.067434 1.643535 18 1 0 -1.511613 -1.090513 2.127000 19 6 0 1.587553 -1.025060 -0.349802 20 6 0 1.539419 1.254045 -0.341201 21 8 0 2.073597 -2.095248 -0.020913 22 8 0 1.979857 2.341282 -0.004100 23 8 0 2.219231 0.126422 0.162178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394425 0.000000 3 C 2.393958 2.711010 0.000000 4 C 1.396751 2.393952 1.394420 0.000000 5 H 1.099487 2.172992 3.394809 2.171133 0.000000 6 H 2.171130 3.394813 2.172979 1.099488 2.509352 7 C 2.635143 2.170417 2.921226 2.985592 3.266876 8 H 2.643827 2.423500 3.629937 3.279134 2.896914 9 C 2.985524 2.921187 2.170335 2.635126 3.769723 10 H 3.279119 3.629938 2.423452 2.643877 3.892591 11 H 3.396844 3.801551 1.102241 2.172263 4.310804 12 H 2.172292 1.102240 3.801546 3.396859 2.516172 13 C 2.889264 2.519082 1.489758 2.494343 3.983841 14 H 3.838196 3.294703 2.154481 3.395657 4.935400 15 H 3.465673 3.258277 2.118091 2.975292 4.493403 16 C 2.494360 1.489751 2.519071 2.889234 3.471531 17 H 3.395648 2.154457 3.294688 3.838165 4.313573 18 H 2.975320 2.118077 3.258267 3.465629 3.810062 19 C 3.781707 2.828639 3.765828 4.181584 4.491993 20 C 4.181545 3.765780 2.828634 3.781734 5.089048 21 O 4.524310 3.369244 4.835524 5.164091 5.118178 22 O 5.164024 4.835429 3.369179 4.524300 6.109905 23 O 4.537037 3.707294 3.707331 4.537071 5.410055 6 7 8 9 10 6 H 0.000000 7 C 3.769822 0.000000 8 H 3.892643 1.092591 0.000000 9 C 3.266924 1.410145 2.234417 0.000000 10 H 2.897049 2.234381 2.693908 1.092577 0.000000 11 H 2.516116 3.665988 4.407128 2.560076 2.503861 12 H 4.310843 2.560131 2.503925 3.665952 4.407136 13 C 3.471499 3.190209 4.056651 2.833834 3.515070 14 H 4.313578 3.402947 4.424027 2.889250 3.660255 15 H 3.809993 4.278057 5.078372 3.887488 4.438250 16 C 3.983807 2.833903 3.515113 3.190125 4.056601 17 H 4.935374 2.889281 3.660283 3.402851 4.423946 18 H 4.493338 3.887559 4.438291 4.277973 5.078326 19 C 5.089121 1.488182 2.248260 2.330102 3.345999 20 C 4.492080 2.330072 3.346014 1.488191 2.248249 21 O 6.109990 2.503274 2.931751 3.538938 4.533148 22 O 5.118242 3.538908 4.533174 2.503277 2.931762 23 O 5.410137 2.360345 3.342188 2.360371 3.342175 11 12 13 14 15 11 H 0.000000 12 H 4.882622 0.000000 13 C 2.206057 3.506895 0.000000 14 H 2.489056 4.169588 1.124017 0.000000 15 H 2.592852 4.214641 1.126166 1.800436 0.000000 16 C 3.506908 2.206022 1.522081 2.179864 2.170245 17 H 4.169608 2.488981 2.179874 2.291870 2.902413 18 H 4.214649 2.592817 2.170232 2.902382 2.261170 19 C 4.455314 2.952741 3.484763 3.326168 4.571496 20 C 2.952806 4.455228 2.945059 2.416263 3.967797 21 O 5.596153 3.106326 4.337160 4.174189 5.339584 22 O 3.106348 5.596026 3.472087 2.693005 4.298308 23 O 4.103210 4.103102 3.346094 2.758054 4.388740 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800453 0.000000 19 C 2.945096 2.416276 3.967828 0.000000 20 C 3.484674 3.326042 4.571407 2.279629 0.000000 21 O 3.472233 2.693161 4.298459 1.220536 3.406713 22 O 4.336987 4.173982 5.339397 3.406709 1.220535 23 O 3.346055 2.757970 4.388696 1.409629 1.409634 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.233954 2.233954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306610 0.698518 -0.663469 2 6 0 1.370523 1.355552 0.134321 3 6 0 1.370659 -1.355458 0.134162 4 6 0 2.306709 -0.698233 -0.663505 5 1 0 2.914953 1.254883 -1.390964 6 1 0 2.915175 -1.254469 -1.390997 7 6 0 -0.292143 0.705097 -1.099843 8 1 0 0.066069 1.347034 -1.908147 9 6 0 -0.292030 -0.705047 -1.099850 10 1 0 0.066170 -1.346874 -1.908228 11 1 0 1.211829 -2.441269 0.030607 12 1 0 1.211534 2.441353 0.030928 13 6 0 0.965888 -0.761093 1.438873 14 1 0 -0.044861 -1.146053 1.744827 15 1 0 1.692899 -1.130645 2.215491 16 6 0 0.965801 0.760988 1.438949 17 1 0 -0.044996 1.145817 1.744912 18 1 0 1.692773 1.130525 2.215611 19 6 0 -1.425136 1.139775 -0.238409 20 6 0 -1.425023 -1.139855 -0.238464 21 8 0 -1.886077 2.218707 0.097962 22 8 0 -1.885814 -2.218845 0.097925 23 8 0 -2.077195 -0.000082 0.274035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200780 0.8808609 0.6754177 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5601240131 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=899243. SCF Done: E(RAM1) = -0.504198447861E-01 A.U. after 12 cycles Convg = 0.5291D-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 0.000029318 -0.000007752 0.000022211 2 6 -0.000011813 0.000027201 -0.000036705 3 6 -0.000007422 -0.000025696 -0.000023497 4 6 0.000023399 0.000003373 0.000006512 5 1 -0.000001024 -0.000000678 0.000004145 6 1 -0.000000113 0.000000146 0.000002122 7 6 -0.000030897 0.000009176 0.000012003 8 1 0.000007862 0.000006580 0.000006620 9 6 -0.000003059 -0.000021921 0.000007989 10 1 0.000002411 0.000002024 -0.000000472 11 1 -0.000003593 0.000003585 0.000000308 12 1 -0.000005755 -0.000004586 -0.000004309 13 6 0.000002612 -0.000000812 0.000003296 14 1 0.000000965 0.000001778 -0.000001342 15 1 -0.000001196 -0.000000371 -0.000000038 16 6 -0.000000738 0.000002444 0.000006957 17 1 0.000000117 -0.000000004 0.000000629 18 1 0.000000511 -0.000000893 0.000001242 19 6 0.000003553 -0.000002847 -0.000011656 20 6 -0.000004150 0.000005166 0.000002423 21 8 -0.000002035 -0.000001239 0.000003755 22 8 0.000001866 0.000001705 -0.000000093 23 8 -0.000000820 0.000003620 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036705 RMS 0.000010673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037419 RMS 0.000004171 Search for a saddle point. Step number 31 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 10 11 12 13 14 15 20 21 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04923 0.00117 0.00294 0.00548 0.00573 Eigenvalues --- 0.00814 0.00932 0.00961 0.01244 0.01304 Eigenvalues --- 0.01613 0.01700 0.01900 0.02106 0.02141 Eigenvalues --- 0.02318 0.02426 0.02589 0.03157 0.03173 Eigenvalues --- 0.03293 0.03379 0.03631 0.03912 0.04180 Eigenvalues --- 0.05263 0.05640 0.05984 0.06248 0.06666 Eigenvalues --- 0.06810 0.09389 0.09693 0.10024 0.10162 Eigenvalues --- 0.10424 0.14118 0.14851 0.16298 0.20929 Eigenvalues --- 0.24218 0.24482 0.25868 0.28056 0.29021 Eigenvalues --- 0.29909 0.31522 0.32195 0.32292 0.33316 Eigenvalues --- 0.34288 0.35894 0.36445 0.36716 0.36845 Eigenvalues --- 0.38339 0.41164 0.45271 0.46830 0.56962 Eigenvalues --- 0.64350 1.18822 1.19445 Eigenvectors required to have negative eigenvalues: R10 R4 R16 R9 R19 1 -0.41848 -0.39938 -0.24294 -0.22989 -0.20855 R5 D40 D72 D8 A16 1 -0.17694 0.14656 0.14003 0.12894 0.12496 RFO step: Lambda0=1.576741359D-09 Lambda=-2.15518998D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013821 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63508 -0.00004 0.00000 -0.00015 -0.00015 2.63494 R2 2.63948 0.00000 0.00000 0.00002 0.00002 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10149 -0.00001 0.00000 -0.00013 -0.00013 4.10136 R5 4.57975 -0.00001 0.00000 -0.00023 -0.00023 4.57952 R6 2.08293 0.00001 0.00000 0.00003 0.00003 2.08296 R7 2.81522 0.00001 0.00000 0.00004 0.00004 2.81527 R8 2.63507 -0.00003 0.00000 -0.00014 -0.00014 2.63493 R9 5.52032 -0.00001 0.00000 -0.00005 -0.00005 5.52026 R10 4.10134 -0.00001 0.00000 0.00026 0.00026 4.10160 R11 2.08293 0.00000 0.00000 0.00003 0.00003 2.08296 R12 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.06470 -0.00001 0.00000 -0.00003 -0.00003 2.06466 R15 2.66479 -0.00001 0.00000 -0.00010 -0.00010 2.66469 R16 4.83795 0.00000 0.00000 0.00005 0.00005 4.83799 R17 2.81226 0.00000 0.00000 0.00003 0.00003 2.81228 R18 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R19 4.83784 0.00000 0.00000 0.00035 0.00035 4.83819 R20 2.81227 0.00000 0.00000 -0.00001 -0.00001 2.81227 R21 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.87632 0.00000 0.00000 0.00000 0.00000 2.87631 R24 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R25 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R27 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R28 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R29 2.66382 0.00000 0.00000 0.00001 0.00001 2.66383 A1 2.06150 0.00001 0.00000 0.00003 0.00003 2.06153 A2 2.10780 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.10130 0.00000 0.00000 -0.00003 -0.00003 2.10127 A4 1.61853 0.00000 0.00000 0.00001 0.00001 1.61855 A5 1.44799 0.00000 0.00000 0.00010 0.00010 1.44808 A6 2.10287 0.00000 0.00000 -0.00008 -0.00008 2.10279 A7 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A8 1.74188 0.00000 0.00000 -0.00002 -0.00002 1.74186 A9 1.41696 0.00000 0.00000 -0.00003 -0.00003 1.41693 A10 2.20237 0.00000 0.00000 -0.00002 -0.00002 2.20235 A11 2.02207 0.00000 0.00000 0.00004 0.00004 2.02210 A12 1.37759 0.00000 0.00000 -0.00004 -0.00004 1.37756 A13 1.61858 0.00000 0.00000 -0.00013 -0.00013 1.61845 A14 2.10283 0.00000 0.00000 0.00000 0.00000 2.10283 A15 2.08901 0.00000 0.00000 0.00010 0.00010 2.08912 A16 2.18114 0.00000 0.00000 0.00006 0.00006 2.18120 A17 1.50463 0.00000 0.00000 -0.00010 -0.00010 1.50453 A18 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74183 A19 2.02211 0.00000 0.00000 -0.00006 -0.00006 2.02205 A20 2.06152 0.00000 0.00000 0.00000 0.00000 2.06151 A21 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10128 A22 2.10778 0.00000 0.00000 0.00002 0.00002 2.10781 A23 1.08732 0.00000 0.00000 0.00001 0.00001 1.08732 A24 1.87510 0.00000 0.00000 0.00012 0.00012 1.87522 A25 1.73811 0.00000 0.00000 0.00010 0.00010 1.73821 A26 2.14162 0.00000 0.00000 0.00013 0.00013 2.14176 A27 1.52826 0.00000 0.00000 0.00000 0.00000 1.52826 A28 1.97672 0.00000 0.00000 -0.00005 -0.00005 1.97667 A29 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A30 1.30336 0.00000 0.00000 -0.00015 -0.00015 1.30321 A31 2.10160 0.00000 0.00000 -0.00008 -0.00008 2.10152 A32 2.31603 0.00000 0.00000 0.00011 0.00011 2.31615 A33 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A34 1.56420 0.00000 0.00000 0.00017 0.00017 1.56437 A35 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A36 1.73816 0.00000 0.00000 -0.00006 -0.00006 1.73810 A37 2.19873 0.00000 0.00000 0.00007 0.00007 2.19879 A38 2.31616 0.00000 0.00000 -0.00015 -0.00015 2.31601 A39 1.86723 0.00001 0.00000 0.00005 0.00005 1.86728 A40 1.30334 0.00000 0.00000 0.00007 0.00007 1.30342 A41 2.10159 0.00000 0.00000 -0.00003 -0.00003 2.10156 A42 1.56428 0.00000 0.00000 -0.00012 -0.00012 1.56416 A43 1.92417 0.00000 0.00000 -0.00003 -0.00003 1.92415 A44 1.87301 0.00000 0.00000 0.00000 0.00000 1.87300 A45 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A46 1.85502 0.00000 0.00000 0.00000 0.00000 1.85502 A47 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A48 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A49 1.98127 0.00000 0.00000 -0.00003 -0.00003 1.98124 A50 1.92415 0.00000 0.00000 0.00002 0.00002 1.92417 A51 1.87300 0.00000 0.00000 0.00000 0.00000 1.87299 A52 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A53 1.90513 0.00000 0.00000 0.00002 0.00002 1.90515 A54 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A55 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A56 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A57 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A58 2.35356 0.00000 0.00000 0.00003 0.00003 2.35358 A59 1.90332 0.00000 0.00000 -0.00003 -0.00003 1.90329 A60 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A61 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.19646 0.00000 0.00000 0.00005 0.00005 -1.19641 D2 -1.63279 0.00000 0.00000 0.00000 0.00000 -1.63279 D3 -2.94902 0.00000 0.00000 -0.00005 -0.00005 -2.94906 D4 0.59968 0.00000 0.00000 0.00004 0.00004 0.59972 D5 1.77596 0.00000 0.00000 0.00011 0.00011 1.77607 D6 1.33963 0.00000 0.00000 0.00006 0.00006 1.33969 D7 0.02340 0.00000 0.00000 0.00001 0.00001 0.02341 D8 -2.71108 0.00000 0.00000 0.00009 0.00009 -2.71099 D9 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D10 2.97313 0.00000 0.00000 -0.00002 -0.00002 2.97311 D11 -2.97299 0.00000 0.00000 -0.00016 -0.00016 -2.97315 D12 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D13 1.03616 0.00000 0.00000 -0.00002 -0.00002 1.03614 D14 1.03619 0.00000 0.00000 -0.00019 -0.00019 1.03599 D15 2.97911 0.00000 0.00000 -0.00013 -0.00013 2.97898 D16 -1.07159 0.00000 0.00000 -0.00004 -0.00004 -1.07163 D17 -1.07156 0.00000 0.00000 -0.00021 -0.00021 -1.07177 D18 0.87136 0.00000 0.00000 -0.00014 -0.00014 0.87122 D19 -0.57389 0.00000 0.00000 -0.00009 -0.00009 -0.57398 D20 -2.73734 0.00000 0.00000 -0.00008 -0.00008 -2.73742 D21 1.53269 0.00000 0.00000 -0.00008 -0.00008 1.53261 D22 1.15179 0.00000 0.00000 -0.00008 -0.00008 1.15171 D23 -1.01166 0.00000 0.00000 -0.00008 -0.00008 -1.01174 D24 -3.02481 0.00000 0.00000 -0.00007 -0.00007 -3.02489 D25 1.24177 0.00000 0.00000 0.00005 0.00005 1.24181 D26 -0.92168 0.00000 0.00000 0.00005 0.00005 -0.92163 D27 -2.93483 0.00000 0.00000 0.00005 0.00005 -2.93478 D28 2.95661 0.00000 0.00000 0.00002 0.00002 2.95662 D29 0.79316 0.00000 0.00000 0.00002 0.00002 0.79318 D30 -1.21999 0.00000 0.00000 0.00002 0.00002 -1.21997 D31 0.78071 0.00000 0.00000 0.00005 0.00005 0.78077 D32 -2.19168 0.00000 0.00000 -0.00003 -0.00003 -2.19171 D33 1.19634 0.00000 0.00000 0.00011 0.00011 1.19646 D34 -1.77605 0.00000 0.00000 0.00003 0.00003 -1.77602 D35 2.94894 0.00000 0.00000 0.00010 0.00010 2.94904 D36 -0.02345 0.00000 0.00000 0.00001 0.00001 -0.02343 D37 -0.59982 0.00000 0.00000 0.00022 0.00022 -0.59960 D38 2.71097 0.00000 0.00000 0.00014 0.00014 2.71111 D39 -1.06700 0.00000 0.00000 -0.00002 -0.00002 -1.06703 D40 0.15054 0.00000 0.00000 -0.00020 -0.00020 0.15034 D41 -1.07156 0.00000 0.00000 0.00001 0.00001 -1.07154 D42 -2.61687 0.00000 0.00000 -0.00018 -0.00018 -2.61705 D43 3.12875 0.00000 0.00000 -0.00001 -0.00001 3.12874 D44 -1.93689 0.00000 0.00000 -0.00019 -0.00019 -1.93707 D45 3.12420 0.00000 0.00000 0.00003 0.00003 3.12423 D46 1.57889 0.00000 0.00000 -0.00016 -0.00016 1.57872 D47 1.04924 0.00000 0.00000 0.00012 0.00012 1.04935 D48 2.26678 0.00000 0.00000 -0.00006 -0.00006 2.26672 D49 1.04468 0.00000 0.00000 0.00015 0.00015 1.04483 D50 -0.50063 0.00000 0.00000 -0.00004 -0.00004 -0.50067 D51 1.19549 0.00000 0.00000 -0.00017 -0.00017 1.19531 D52 -2.97904 0.00000 0.00000 -0.00021 -0.00021 -2.97926 D53 -2.97996 0.00000 0.00000 -0.00011 -0.00011 -2.98007 D54 -0.87131 0.00000 0.00000 -0.00015 -0.00015 -0.87145 D55 2.73739 0.00000 0.00000 -0.00027 -0.00027 2.73712 D56 -1.53265 0.00000 0.00000 -0.00028 -0.00028 -1.53293 D57 0.57396 0.00000 0.00000 -0.00028 -0.00028 0.57368 D58 1.42888 0.00000 0.00000 -0.00014 -0.00014 1.42874 D59 -2.84116 0.00000 0.00000 -0.00015 -0.00015 -2.84131 D60 -0.73455 0.00000 0.00000 -0.00015 -0.00015 -0.73471 D61 1.01166 0.00000 0.00000 -0.00011 -0.00011 1.01155 D62 3.02481 0.00000 0.00000 -0.00012 -0.00012 3.02469 D63 -1.15177 0.00000 0.00000 -0.00012 -0.00012 -1.15190 D64 -0.79319 0.00000 0.00000 -0.00013 -0.00013 -0.79332 D65 1.21996 0.00000 0.00000 -0.00015 -0.00015 1.21981 D66 -2.95662 0.00000 0.00000 -0.00015 -0.00015 -2.95677 D67 -1.79226 0.00000 0.00000 0.00028 0.00028 -1.79199 D68 0.00611 0.00000 0.00000 0.00033 0.00033 0.00644 D69 1.85304 0.00000 0.00000 0.00012 0.00012 1.85316 D70 -0.00015 0.00000 0.00000 0.00031 0.00031 0.00016 D71 1.79823 0.00000 0.00000 0.00036 0.00036 1.79859 D72 -2.63803 0.00000 0.00000 0.00016 0.00016 -2.63788 D73 -1.79847 0.00000 0.00000 0.00043 0.00043 -1.79804 D74 -0.00010 0.00000 0.00000 0.00048 0.00048 0.00039 D75 1.84683 0.00000 0.00000 0.00028 0.00028 1.84710 D76 2.63794 0.00000 0.00000 0.00012 0.00012 2.63806 D77 -1.84687 0.00000 0.00000 0.00017 0.00017 -1.84670 D78 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D79 1.20542 0.00000 0.00000 -0.00025 -0.00025 1.20517 D80 -1.93917 0.00000 0.00000 -0.00015 -0.00015 -1.93932 D81 2.32000 0.00000 0.00000 -0.00020 -0.00020 2.31980 D82 -0.82459 0.00000 0.00000 -0.00011 -0.00011 -0.82470 D83 -0.45693 0.00000 0.00000 -0.00023 -0.00023 -0.45716 D84 2.68166 0.00000 0.00000 -0.00014 -0.00014 2.68153 D85 -3.12868 0.00000 0.00000 -0.00008 -0.00008 -3.12876 D86 0.00991 0.00000 0.00000 0.00001 0.00001 0.00993 D87 0.79835 0.00000 0.00000 -0.00028 -0.00028 0.79807 D88 -2.34624 0.00000 0.00000 -0.00018 -0.00018 -2.34643 D89 -1.20525 0.00000 0.00000 -0.00016 -0.00016 -1.20541 D90 1.93921 0.00000 0.00000 -0.00009 -0.00009 1.93912 D91 3.12872 0.00000 0.00000 -0.00003 -0.00003 3.12870 D92 -0.01000 0.00000 0.00000 0.00005 0.00005 -0.00996 D93 0.45717 0.00000 0.00000 -0.00020 -0.00020 0.45697 D94 -2.68156 0.00000 0.00000 -0.00013 -0.00013 -2.68169 D95 -0.79815 0.00000 0.00000 -0.00022 -0.00022 -0.79837 D96 2.34631 0.00000 0.00000 -0.00015 -0.00015 2.34616 D97 -0.00002 0.00000 0.00000 0.00021 0.00021 0.00019 D98 2.16552 0.00000 0.00000 0.00021 0.00021 2.16573 D99 -2.08840 0.00000 0.00000 0.00022 0.00022 -2.08818 D100 -2.16556 0.00000 0.00000 0.00022 0.00022 -2.16534 D101 -0.00003 0.00000 0.00000 0.00023 0.00023 0.00020 D102 2.02924 0.00000 0.00000 0.00023 0.00023 2.02947 D103 2.08838 0.00000 0.00000 0.00021 0.00021 2.08858 D104 -2.02927 0.00000 0.00000 0.00021 0.00021 -2.02906 D105 0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D106 -0.01617 0.00000 0.00000 0.00002 0.00002 -0.01615 D107 3.12305 0.00000 0.00000 0.00009 0.00009 3.12314 D108 0.01621 0.00000 0.00000 -0.00004 -0.00004 0.01617 D109 -3.12312 0.00000 0.00000 0.00002 0.00002 -3.12311 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-9.987730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4235 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,7) 2.9212 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1703 -DE/DX = 0.0 ! ! R11 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R16 R(7,12) 2.5601 -DE/DX = 0.0 ! ! R17 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R19 R(9,11) 2.5601 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R21 R(13,14) 1.124 -DE/DX = 0.0 ! ! R22 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R23 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R24 R(16,17) 1.124 -DE/DX = 0.0 ! ! R25 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R26 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R28 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R29 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1154 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7678 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3955 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7352 -DE/DX = 0.0 ! ! A5 A(1,2,8) 82.9636 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.4856 -DE/DX = 0.0 ! ! A7 A(1,2,16) 119.6932 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.8021 -DE/DX = 0.0 ! ! A9 A(8,2,12) 81.1858 -DE/DX = 0.0 ! ! A10 A(8,2,16) 126.1867 -DE/DX = 0.0 ! ! A11 A(12,2,16) 115.856 -DE/DX = 0.0 ! ! A12 A(4,3,7) 78.9303 -DE/DX = 0.0 ! ! A13 A(4,3,9) 92.738 -DE/DX = 0.0 ! ! A14 A(4,3,11) 120.4832 -DE/DX = 0.0 ! ! A15 A(4,3,13) 119.6917 -DE/DX = 0.0 ! ! A16 A(7,3,11) 124.9702 -DE/DX = 0.0 ! ! A17 A(7,3,13) 86.2088 -DE/DX = 0.0 ! ! A18 A(9,3,13) 99.8019 -DE/DX = 0.0 ! ! A19 A(11,3,13) 115.8583 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A21 A(1,4,6) 120.3951 -DE/DX = 0.0 ! ! A22 A(3,4,6) 120.767 -DE/DX = 0.0 ! ! A23 A(2,7,3) 62.2988 -DE/DX = 0.0 ! ! A24 A(2,7,9) 107.4356 -DE/DX = 0.0 ! ! A25 A(2,7,19) 99.5864 -DE/DX = 0.0 ! ! A26 A(3,7,8) 122.7059 -DE/DX = 0.0 ! ! A27 A(3,7,12) 87.5627 -DE/DX = 0.0 ! ! A28 A(3,7,19) 113.2576 -DE/DX = 0.0 ! ! A29 A(8,7,9) 125.9802 -DE/DX = 0.0 ! ! A30 A(8,7,12) 74.6768 -DE/DX = 0.0 ! ! A31 A(8,7,19) 120.413 -DE/DX = 0.0 ! ! A32 A(9,7,12) 132.6989 -DE/DX = 0.0 ! ! A33 A(9,7,19) 106.9867 -DE/DX = 0.0 ! ! A34 A(12,7,19) 89.6219 -DE/DX = 0.0 ! ! A35 A(3,9,10) 89.626 -DE/DX = 0.0 ! ! A36 A(3,9,20) 99.5894 -DE/DX = 0.0 ! ! A37 A(7,9,10) 125.9779 -DE/DX = 0.0 ! ! A38 A(7,9,11) 132.7059 -DE/DX = 0.0 ! ! A39 A(7,9,20) 106.9842 -DE/DX = 0.0 ! ! A40 A(10,9,11) 74.6761 -DE/DX = 0.0 ! ! A41 A(10,9,20) 120.4123 -DE/DX = 0.0 ! ! A42 A(11,9,20) 89.6267 -DE/DX = 0.0 ! ! A43 A(3,13,14) 110.247 -DE/DX = 0.0 ! ! A44 A(3,13,15) 107.3154 -DE/DX = 0.0 ! ! A45 A(3,13,16) 113.5173 -DE/DX = 0.0 ! ! A46 A(14,13,15) 106.2848 -DE/DX = 0.0 ! ! A47 A(14,13,16) 110.0245 -DE/DX = 0.0 ! ! A48 A(15,13,16) 109.1567 -DE/DX = 0.0 ! ! A49 A(2,16,13) 113.5184 -DE/DX = 0.0 ! ! A50 A(2,16,17) 110.2456 -DE/DX = 0.0 ! ! A51 A(2,16,18) 107.3147 -DE/DX = 0.0 ! ! A52 A(13,16,17) 110.0252 -DE/DX = 0.0 ! ! A53 A(13,16,18) 109.1556 -DE/DX = 0.0 ! ! A54 A(17,16,18) 106.2861 -DE/DX = 0.0 ! ! A55 A(7,19,21) 134.8494 -DE/DX = 0.0 ! ! A56 A(7,19,23) 109.0512 -DE/DX = 0.0 ! ! A57 A(21,19,23) 116.0992 -DE/DX = 0.0 ! ! A58 A(9,20,22) 134.8488 -DE/DX = 0.0 ! ! A59 A(9,20,23) 109.0522 -DE/DX = 0.0 ! ! A60 A(22,20,23) 116.0989 -DE/DX = 0.0 ! ! A61 A(19,23,20) 107.9169 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5522 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -93.5519 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -168.9663 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.3593 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 101.755 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 76.7553 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 1.3409 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -155.3335 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.3479 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.3398 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0032 -DE/DX = 0.0 ! ! D13 D(1,2,7,3) 59.3676 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) 59.3692 -DE/DX = 0.0 ! ! D15 D(1,2,7,19) 170.6906 -DE/DX = 0.0 ! ! D16 D(16,2,7,3) -61.3976 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -61.3961 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) 49.9253 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -32.8816 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -156.8379 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.8169 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 65.9926 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -57.9638 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -173.3089 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 71.148 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -52.8084 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -168.1535 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.4011 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.4447 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.9005 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 44.7317 -DE/DX = 0.0 ! ! D32 D(7,3,4,6) -125.5739 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) 68.5453 -DE/DX = 0.0 ! ! D34 D(9,3,4,6) -101.7602 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 168.9621 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -1.3434 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -34.3673 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 155.3272 -DE/DX = 0.0 ! ! D39 D(4,3,7,2) -61.1347 -DE/DX = 0.0 ! ! D40 D(4,3,7,8) 8.6255 -DE/DX = 0.0 ! ! D41 D(4,3,7,12) -61.3957 -DE/DX = 0.0 ! ! D42 D(4,3,7,19) -149.9356 -DE/DX = 0.0 ! ! D43 D(11,3,7,2) 179.2644 -DE/DX = 0.0 ! ! D44 D(11,3,7,8) -110.9754 -DE/DX = 0.0 ! ! D45 D(11,3,7,12) 179.0034 -DE/DX = 0.0 ! ! D46 D(11,3,7,19) 90.4636 -DE/DX = 0.0 ! ! D47 D(13,3,7,2) 60.1168 -DE/DX = 0.0 ! ! D48 D(13,3,7,8) 129.8769 -DE/DX = 0.0 ! ! D49 D(13,3,7,12) 59.8558 -DE/DX = 0.0 ! ! D50 D(13,3,7,19) -28.6841 -DE/DX = 0.0 ! ! D51 D(4,3,9,10) 68.4963 -DE/DX = 0.0 ! ! D52 D(4,3,9,20) -170.6865 -DE/DX = 0.0 ! ! D53 D(13,3,9,10) -170.7394 -DE/DX = 0.0 ! ! D54 D(13,3,9,20) -49.9222 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) 156.841 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -87.8143 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 32.8853 -DE/DX = 0.0 ! ! D58 D(7,3,13,14) 81.869 -DE/DX = 0.0 ! ! D59 D(7,3,13,15) -162.7862 -DE/DX = 0.0 ! ! D60 D(7,3,13,16) -42.0867 -DE/DX = 0.0 ! ! D61 D(9,3,13,14) 57.964 -DE/DX = 0.0 ! ! D62 D(9,3,13,15) 173.3088 -DE/DX = 0.0 ! ! D63 D(9,3,13,16) -65.9917 -DE/DX = 0.0 ! ! D64 D(11,3,13,14) -45.4463 -DE/DX = 0.0 ! ! D65 D(11,3,13,15) 69.8984 -DE/DX = 0.0 ! ! D66 D(11,3,13,16) -169.402 -DE/DX = 0.0 ! ! D67 D(2,7,9,10) -102.6892 -DE/DX = 0.0 ! ! D68 D(2,7,9,11) 0.3503 -DE/DX = 0.0 ! ! D69 D(2,7,9,20) 106.1711 -DE/DX = 0.0 ! ! D70 D(8,7,9,10) -0.0085 -DE/DX = 0.0 ! ! D71 D(8,7,9,11) 103.031 -DE/DX = 0.0 ! ! D72 D(8,7,9,20) -151.1482 -DE/DX = 0.0 ! ! D73 D(12,7,9,10) -103.0449 -DE/DX = 0.0 ! ! D74 D(12,7,9,11) -0.0055 -DE/DX = 0.0 ! ! D75 D(12,7,9,20) 105.8154 -DE/DX = 0.0 ! ! D76 D(19,7,9,10) 151.1427 -DE/DX = 0.0 ! ! D77 D(19,7,9,11) -105.8178 -DE/DX = 0.0 ! ! D78 D(19,7,9,20) 0.003 -DE/DX = 0.0 ! ! D79 D(2,7,19,21) 69.0656 -DE/DX = 0.0 ! ! D80 D(2,7,19,23) -111.1063 -DE/DX = 0.0 ! ! D81 D(3,7,19,21) 132.9264 -DE/DX = 0.0 ! ! D82 D(3,7,19,23) -47.2456 -DE/DX = 0.0 ! ! D83 D(8,7,19,21) -26.18 -DE/DX = 0.0 ! ! D84 D(8,7,19,23) 153.648 -DE/DX = 0.0 ! ! D85 D(9,7,19,21) -179.26 -DE/DX = 0.0 ! ! D86 D(9,7,19,23) 0.5681 -DE/DX = 0.0 ! ! D87 D(12,7,19,21) 45.7421 -DE/DX = 0.0 ! ! D88 D(12,7,19,23) -134.4298 -DE/DX = 0.0 ! ! D89 D(3,9,20,22) -69.0556 -DE/DX = 0.0 ! ! D90 D(3,9,20,23) 111.1086 -DE/DX = 0.0 ! ! D91 D(7,9,20,22) 179.2626 -DE/DX = 0.0 ! ! D92 D(7,9,20,23) -0.5732 -DE/DX = 0.0 ! ! D93 D(10,9,20,22) 26.1939 -DE/DX = 0.0 ! ! D94 D(10,9,20,23) -153.6419 -DE/DX = 0.0 ! ! D95 D(11,9,20,22) -45.7306 -DE/DX = 0.0 ! ! D96 D(11,9,20,23) 134.4336 -DE/DX = 0.0 ! ! D97 D(3,13,16,2) -0.001 -DE/DX = 0.0 ! ! D98 D(3,13,16,17) 124.0751 -DE/DX = 0.0 ! ! D99 D(3,13,16,18) -119.6564 -DE/DX = 0.0 ! ! D100 D(14,13,16,2) -124.0777 -DE/DX = 0.0 ! ! D101 D(14,13,16,17) -0.0015 -DE/DX = 0.0 ! ! D102 D(14,13,16,18) 116.267 -DE/DX = 0.0 ! ! D103 D(15,13,16,2) 119.6552 -DE/DX = 0.0 ! ! D104 D(15,13,16,17) -116.2687 -DE/DX = 0.0 ! ! D105 D(15,13,16,18) -0.0002 -DE/DX = 0.0 ! ! D106 D(7,19,23,20) -0.9267 -DE/DX = 0.0 ! ! D107 D(21,19,23,20) 178.9376 -DE/DX = 0.0 ! ! D108 D(9,20,23,19) 0.9286 -DE/DX = 0.0 ! ! D109 D(22,20,23,19) -178.9418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155703 -0.661068 -0.745848 2 6 0 -1.200105 -1.301112 0.042567 3 6 0 -1.257349 1.409274 0.052701 4 6 0 -2.185225 0.735361 -0.740580 5 1 0 -2.757559 -1.227487 -1.470976 6 1 0 -2.810640 1.281285 -1.461480 7 6 0 0.439311 -0.611243 -1.201260 8 1 0 0.088729 -1.257645 -2.009352 9 6 0 0.409494 0.798576 -1.195912 10 1 0 0.031880 1.435644 -1.999204 11 1 0 -1.122198 2.498563 -0.047890 12 1 0 -1.019049 -2.382935 -0.066110 13 6 0 -0.830503 0.818832 1.352148 14 1 0 0.174148 1.223909 1.652152 15 1 0 -1.559371 1.170137 2.135465 16 6 0 -0.798354 -0.702899 1.346444 17 1 0 0.222562 -1.067434 1.643535 18 1 0 -1.511613 -1.090513 2.127000 19 6 0 1.587553 -1.025060 -0.349802 20 6 0 1.539419 1.254045 -0.341201 21 8 0 2.073597 -2.095248 -0.020913 22 8 0 1.979857 2.341282 -0.004100 23 8 0 2.219231 0.126422 0.162178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394425 0.000000 3 C 2.393958 2.711010 0.000000 4 C 1.396751 2.393952 1.394420 0.000000 5 H 1.099487 2.172992 3.394809 2.171133 0.000000 6 H 2.171130 3.394813 2.172979 1.099488 2.509352 7 C 2.635143 2.170417 2.921226 2.985592 3.266876 8 H 2.643827 2.423500 3.629937 3.279134 2.896914 9 C 2.985524 2.921187 2.170335 2.635126 3.769723 10 H 3.279119 3.629938 2.423452 2.643877 3.892591 11 H 3.396844 3.801551 1.102241 2.172263 4.310804 12 H 2.172292 1.102240 3.801546 3.396859 2.516172 13 C 2.889264 2.519082 1.489758 2.494343 3.983841 14 H 3.838196 3.294703 2.154481 3.395657 4.935400 15 H 3.465673 3.258277 2.118091 2.975292 4.493403 16 C 2.494360 1.489751 2.519071 2.889234 3.471531 17 H 3.395648 2.154457 3.294688 3.838165 4.313573 18 H 2.975320 2.118077 3.258267 3.465629 3.810062 19 C 3.781707 2.828639 3.765828 4.181584 4.491993 20 C 4.181545 3.765780 2.828634 3.781734 5.089048 21 O 4.524310 3.369244 4.835524 5.164091 5.118178 22 O 5.164024 4.835429 3.369179 4.524300 6.109905 23 O 4.537037 3.707294 3.707331 4.537071 5.410055 6 7 8 9 10 6 H 0.000000 7 C 3.769822 0.000000 8 H 3.892643 1.092591 0.000000 9 C 3.266924 1.410145 2.234417 0.000000 10 H 2.897049 2.234381 2.693908 1.092577 0.000000 11 H 2.516116 3.665988 4.407128 2.560076 2.503861 12 H 4.310843 2.560131 2.503925 3.665952 4.407136 13 C 3.471499 3.190209 4.056651 2.833834 3.515070 14 H 4.313578 3.402947 4.424027 2.889250 3.660255 15 H 3.809993 4.278057 5.078372 3.887488 4.438250 16 C 3.983807 2.833903 3.515113 3.190125 4.056601 17 H 4.935374 2.889281 3.660283 3.402851 4.423946 18 H 4.493338 3.887559 4.438291 4.277973 5.078326 19 C 5.089121 1.488182 2.248260 2.330102 3.345999 20 C 4.492080 2.330072 3.346014 1.488191 2.248249 21 O 6.109990 2.503274 2.931751 3.538938 4.533148 22 O 5.118242 3.538908 4.533174 2.503277 2.931762 23 O 5.410137 2.360345 3.342188 2.360371 3.342175 11 12 13 14 15 11 H 0.000000 12 H 4.882622 0.000000 13 C 2.206057 3.506895 0.000000 14 H 2.489056 4.169588 1.124017 0.000000 15 H 2.592852 4.214641 1.126166 1.800436 0.000000 16 C 3.506908 2.206022 1.522081 2.179864 2.170245 17 H 4.169608 2.488981 2.179874 2.291870 2.902413 18 H 4.214649 2.592817 2.170232 2.902382 2.261170 19 C 4.455314 2.952741 3.484763 3.326168 4.571496 20 C 2.952806 4.455228 2.945059 2.416263 3.967797 21 O 5.596153 3.106326 4.337160 4.174189 5.339584 22 O 3.106348 5.596026 3.472087 2.693005 4.298308 23 O 4.103210 4.103102 3.346094 2.758054 4.388740 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800453 0.000000 19 C 2.945096 2.416276 3.967828 0.000000 20 C 3.484674 3.326042 4.571407 2.279629 0.000000 21 O 3.472233 2.693161 4.298459 1.220536 3.406713 22 O 4.336987 4.173982 5.339397 3.406709 1.220535 23 O 3.346055 2.757970 4.388696 1.409629 1.409634 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.233954 2.233954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306610 0.698518 -0.663469 2 6 0 1.370523 1.355552 0.134321 3 6 0 1.370659 -1.355458 0.134162 4 6 0 2.306709 -0.698233 -0.663505 5 1 0 2.914953 1.254883 -1.390964 6 1 0 2.915175 -1.254469 -1.390997 7 6 0 -0.292143 0.705097 -1.099843 8 1 0 0.066069 1.347034 -1.908147 9 6 0 -0.292030 -0.705047 -1.099850 10 1 0 0.066170 -1.346874 -1.908228 11 1 0 1.211829 -2.441269 0.030607 12 1 0 1.211534 2.441353 0.030928 13 6 0 0.965888 -0.761093 1.438873 14 1 0 -0.044861 -1.146053 1.744827 15 1 0 1.692899 -1.130645 2.215491 16 6 0 0.965801 0.760988 1.438949 17 1 0 -0.044996 1.145817 1.744912 18 1 0 1.692773 1.130525 2.215611 19 6 0 -1.425136 1.139775 -0.238409 20 6 0 -1.425023 -1.139855 -0.238464 21 8 0 -1.886077 2.218707 0.097962 22 8 0 -1.885814 -2.218845 0.097925 23 8 0 -2.077195 -0.000082 0.274035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200780 0.8808609 0.6754177 ********************************************************************** 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 -- -1.55555 -1.45666 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97164 -0.89234 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148965 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148964 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859920 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205220 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829375 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829382 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861882 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151518 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892502 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897100 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151522 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892502 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897098 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677296 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677301 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263266 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264531 Mulliken atomic charges: 1 1 C -0.148965 2 C -0.080701 3 C -0.080699 4 C -0.148964 5 H 0.140080 6 H 0.140077 7 C -0.205220 8 H 0.170625 9 C -0.205184 10 H 0.170618 11 H 0.138116 12 H 0.138118 13 C -0.151518 14 H 0.107498 15 H 0.102900 16 C -0.151522 17 H 0.107498 18 H 0.102902 19 C 0.322704 20 C 0.322699 21 O -0.263266 22 O -0.263264 23 O -0.264531 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008885 2 C 0.057417 3 C 0.057417 4 C -0.008888 7 C -0.034595 9 C -0.034566 13 C 0.058879 16 C 0.058877 19 C 0.322704 20 C 0.322699 21 O -0.263266 22 O -0.263264 23 O -0.264531 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= 0.0002 Z= -1.7787 Tot= 5.5642 N-N= 4.705601240131D+02 E-N=-8.432718952304D+02 KE=-4.715043082361D+01 1|1|UNPC-CHWS-LAP64|FTS|RAM1|ZDO|C10H10O3|JRC10|07-Feb-2013|0||# opt=( calcfc,ts,noeigen) freq ram1 geom=connectivity||exo_ts_berny||0,1|C,-2 .155702981,-0.661067911,-0.7458480928|C,-1.2001053231,-1.3011123,0.042 5666457|C,-1.2573493269,1.4092738526,0.052701022|C,-2.185225084,0.7353 613954,-0.7405798843|H,-2.7575585017,-1.2274874076,-1.4709758998|H,-2. 8106398912,1.2812849258,-1.4614801857|C,0.439310843,-0.6112429695,-1.2 012597312|H,0.0887290314,-1.2576446816,-2.0093515136|C,0.4094938409,0. 7985762525,-1.1959123533|H,0.0318804866,1.4356439957,-1.9992035031|H,- 1.1221977957,2.4985634256,-0.047890173|H,-1.0190489527,-2.3829349329,- 0.0661096312|C,-0.8305034537,0.8188321844,1.3521476697|H,0.174148419,1 .2239087834,1.6521519123|H,-1.5593705393,1.1701367375,2.1354654033|C,- 0.798353998,-0.7028988541,1.346443789|H,0.2225619177,-1.0674338556,1.6 435348876|H,-1.5116127168,-1.0905133824,2.126999751|C,1.5875530361,-1. 0250602675,-0.3498021653|C,1.5394190655,1.2540446766,-0.3412010728|O,2 .0735965665,-2.0952480077,-0.0209132453|O,1.9798566515,2.3412816176,-0 .0041003789|O,2.219231356,0.126422373,0.1621777097||Version=EM64W-G09R evC.01|State=1-A|HF=-0.0504198|RMSD=5.291e-009|RMSF=1.067e-005|Dipole= -2.0789079,-0.0412941,-0.6845738|PG=C01 [X(C10H10O3)]||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 15:07:15 2013. 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; Structure from the checkpoint file: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\exo_ts_berny.chk ------------ exo_ts_berny ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.155702981,-0.661067911,-0.7458480928 C,0,-1.2001053231,-1.3011123,0.0425666457 C,0,-1.2573493269,1.4092738526,0.052701022 C,0,-2.185225084,0.7353613954,-0.7405798843 H,0,-2.7575585017,-1.2274874076,-1.4709758998 H,0,-2.8106398912,1.2812849258,-1.4614801857 C,0,0.439310843,-0.6112429695,-1.2012597312 H,0,0.0887290314,-1.2576446816,-2.0093515136 C,0,0.4094938409,0.7985762525,-1.1959123533 H,0,0.0318804866,1.4356439957,-1.9992035031 H,0,-1.1221977957,2.4985634256,-0.047890173 H,0,-1.0190489527,-2.3829349329,-0.0661096312 C,0,-0.8305034537,0.8188321844,1.3521476697 H,0,0.174148419,1.2239087834,1.6521519123 H,0,-1.5593705393,1.1701367375,2.1354654033 C,0,-0.798353998,-0.7028988541,1.346443789 H,0,0.2225619177,-1.0674338556,1.6435348876 H,0,-1.5116127168,-1.0905133824,2.126999751 C,0,1.5875530361,-1.0250602675,-0.3498021653 C,0,1.5394190655,1.2540446766,-0.3412010728 O,0,2.0735965665,-2.0952480077,-0.0209132453 O,0,1.9798566515,2.3412816176,-0.0041003789 O,0,2.219231356,0.126422373,0.1621777097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.4235 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.9212 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1703 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.5601 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(9,11) 2.5601 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1154 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7678 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3955 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7352 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 82.9636 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.4856 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 119.6932 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.8021 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 81.1858 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 126.1867 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 115.856 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 78.9303 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 92.738 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 120.4832 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 119.6917 calculate D2E/DX2 analytically ! ! A16 A(7,3,11) 124.9702 calculate D2E/DX2 analytically ! ! A17 A(7,3,13) 86.2088 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 99.8019 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 115.8583 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.1163 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 120.3951 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 120.767 calculate D2E/DX2 analytically ! ! A23 A(2,7,3) 62.2988 calculate D2E/DX2 analytically ! ! A24 A(2,7,9) 107.4356 calculate D2E/DX2 analytically ! ! A25 A(2,7,19) 99.5864 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 122.7059 calculate D2E/DX2 analytically ! ! A27 A(3,7,12) 87.5627 calculate D2E/DX2 analytically ! ! A28 A(3,7,19) 113.2576 calculate D2E/DX2 analytically ! ! A29 A(8,7,9) 125.9802 calculate D2E/DX2 analytically ! ! A30 A(8,7,12) 74.6768 calculate D2E/DX2 analytically ! ! A31 A(8,7,19) 120.413 calculate D2E/DX2 analytically ! ! A32 A(9,7,12) 132.6989 calculate D2E/DX2 analytically ! ! A33 A(9,7,19) 106.9867 calculate D2E/DX2 analytically ! ! A34 A(12,7,19) 89.6219 calculate D2E/DX2 analytically ! ! A35 A(3,9,10) 89.626 calculate D2E/DX2 analytically ! ! A36 A(3,9,20) 99.5894 calculate D2E/DX2 analytically ! ! A37 A(7,9,10) 125.9779 calculate D2E/DX2 analytically ! ! A38 A(7,9,11) 132.7059 calculate D2E/DX2 analytically ! ! A39 A(7,9,20) 106.9842 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 74.6761 calculate D2E/DX2 analytically ! ! A41 A(10,9,20) 120.4123 calculate D2E/DX2 analytically ! ! A42 A(11,9,20) 89.6267 calculate D2E/DX2 analytically ! ! A43 A(3,13,14) 110.247 calculate D2E/DX2 analytically ! ! A44 A(3,13,15) 107.3154 calculate D2E/DX2 analytically ! ! A45 A(3,13,16) 113.5173 calculate D2E/DX2 analytically ! ! A46 A(14,13,15) 106.2848 calculate D2E/DX2 analytically ! ! A47 A(14,13,16) 110.0245 calculate D2E/DX2 analytically ! ! A48 A(15,13,16) 109.1567 calculate D2E/DX2 analytically ! ! A49 A(2,16,13) 113.5184 calculate D2E/DX2 analytically ! ! A50 A(2,16,17) 110.2456 calculate D2E/DX2 analytically ! ! A51 A(2,16,18) 107.3147 calculate D2E/DX2 analytically ! ! A52 A(13,16,17) 110.0252 calculate D2E/DX2 analytically ! ! A53 A(13,16,18) 109.1556 calculate D2E/DX2 analytically ! ! A54 A(17,16,18) 106.2861 calculate D2E/DX2 analytically ! ! A55 A(7,19,21) 134.8494 calculate D2E/DX2 analytically ! ! A56 A(7,19,23) 109.0512 calculate D2E/DX2 analytically ! ! A57 A(21,19,23) 116.0992 calculate D2E/DX2 analytically ! ! A58 A(9,20,22) 134.8488 calculate D2E/DX2 analytically ! ! A59 A(9,20,23) 109.0522 calculate D2E/DX2 analytically ! ! A60 A(22,20,23) 116.0989 calculate D2E/DX2 analytically ! ! A61 A(19,23,20) 107.9169 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.5522 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -93.5519 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.9663 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 34.3593 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 101.755 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 76.7553 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 1.3409 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -155.3335 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0049 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 170.3479 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.3398 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0032 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,3) 59.3676 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) 59.3692 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,19) 170.6906 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,3) -61.3976 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -61.3961 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) 49.9253 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -32.8816 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -156.8379 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.8169 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 65.9926 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -57.9638 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -173.3089 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 71.148 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -52.8084 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -168.1535 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 169.4011 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 45.4447 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -69.9005 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 44.7317 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,6) -125.5739 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) 68.5453 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,6) -101.7602 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 168.9621 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -1.3434 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -34.3673 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 155.3272 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,2) -61.1347 calculate D2E/DX2 analytically ! ! D40 D(4,3,7,8) 8.6255 calculate D2E/DX2 analytically ! ! D41 D(4,3,7,12) -61.3957 calculate D2E/DX2 analytically ! ! D42 D(4,3,7,19) -149.9356 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,2) 179.2644 calculate D2E/DX2 analytically ! ! D44 D(11,3,7,8) -110.9754 calculate D2E/DX2 analytically ! ! D45 D(11,3,7,12) 179.0034 calculate D2E/DX2 analytically ! ! D46 D(11,3,7,19) 90.4636 calculate D2E/DX2 analytically ! ! D47 D(13,3,7,2) 60.1168 calculate D2E/DX2 analytically ! ! D48 D(13,3,7,8) 129.8769 calculate D2E/DX2 analytically ! ! D49 D(13,3,7,12) 59.8558 calculate D2E/DX2 analytically ! ! D50 D(13,3,7,19) -28.6841 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,10) 68.4963 calculate D2E/DX2 analytically ! ! D52 D(4,3,9,20) -170.6865 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,10) -170.7394 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,20) -49.9222 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) 156.841 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) -87.8143 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,16) 32.8853 calculate D2E/DX2 analytically ! ! D58 D(7,3,13,14) 81.869 calculate D2E/DX2 analytically ! ! D59 D(7,3,13,15) -162.7862 calculate D2E/DX2 analytically ! ! D60 D(7,3,13,16) -42.0867 calculate D2E/DX2 analytically ! ! D61 D(9,3,13,14) 57.964 calculate D2E/DX2 analytically ! ! D62 D(9,3,13,15) 173.3088 calculate D2E/DX2 analytically ! ! D63 D(9,3,13,16) -65.9917 calculate D2E/DX2 analytically ! ! D64 D(11,3,13,14) -45.4463 calculate D2E/DX2 analytically ! ! D65 D(11,3,13,15) 69.8984 calculate D2E/DX2 analytically ! ! D66 D(11,3,13,16) -169.402 calculate D2E/DX2 analytically ! ! D67 D(2,7,9,10) -102.6892 calculate D2E/DX2 analytically ! ! D68 D(2,7,9,11) 0.3503 calculate D2E/DX2 analytically ! ! D69 D(2,7,9,20) 106.1711 calculate D2E/DX2 analytically ! ! D70 D(8,7,9,10) -0.0085 calculate D2E/DX2 analytically ! ! D71 D(8,7,9,11) 103.031 calculate D2E/DX2 analytically ! ! D72 D(8,7,9,20) -151.1482 calculate D2E/DX2 analytically ! ! D73 D(12,7,9,10) -103.0449 calculate D2E/DX2 analytically ! ! D74 D(12,7,9,11) -0.0055 calculate D2E/DX2 analytically ! ! D75 D(12,7,9,20) 105.8154 calculate D2E/DX2 analytically ! ! D76 D(19,7,9,10) 151.1427 calculate D2E/DX2 analytically ! ! D77 D(19,7,9,11) -105.8178 calculate D2E/DX2 analytically ! ! D78 D(19,7,9,20) 0.003 calculate D2E/DX2 analytically ! ! D79 D(2,7,19,21) 69.0656 calculate D2E/DX2 analytically ! ! D80 D(2,7,19,23) -111.1063 calculate D2E/DX2 analytically ! ! D81 D(3,7,19,21) 132.9264 calculate D2E/DX2 analytically ! ! D82 D(3,7,19,23) -47.2456 calculate D2E/DX2 analytically ! ! D83 D(8,7,19,21) -26.18 calculate D2E/DX2 analytically ! ! D84 D(8,7,19,23) 153.648 calculate D2E/DX2 analytically ! ! D85 D(9,7,19,21) -179.26 calculate D2E/DX2 analytically ! ! D86 D(9,7,19,23) 0.5681 calculate D2E/DX2 analytically ! ! D87 D(12,7,19,21) 45.7421 calculate D2E/DX2 analytically ! ! D88 D(12,7,19,23) -134.4298 calculate D2E/DX2 analytically ! ! D89 D(3,9,20,22) -69.0556 calculate D2E/DX2 analytically ! ! D90 D(3,9,20,23) 111.1086 calculate D2E/DX2 analytically ! ! D91 D(7,9,20,22) 179.2626 calculate D2E/DX2 analytically ! ! D92 D(7,9,20,23) -0.5732 calculate D2E/DX2 analytically ! ! D93 D(10,9,20,22) 26.1939 calculate D2E/DX2 analytically ! ! D94 D(10,9,20,23) -153.6419 calculate D2E/DX2 analytically ! ! D95 D(11,9,20,22) -45.7306 calculate D2E/DX2 analytically ! ! D96 D(11,9,20,23) 134.4336 calculate D2E/DX2 analytically ! ! D97 D(3,13,16,2) -0.001 calculate D2E/DX2 analytically ! ! D98 D(3,13,16,17) 124.0751 calculate D2E/DX2 analytically ! ! D99 D(3,13,16,18) -119.6564 calculate D2E/DX2 analytically ! ! D100 D(14,13,16,2) -124.0777 calculate D2E/DX2 analytically ! ! D101 D(14,13,16,17) -0.0015 calculate D2E/DX2 analytically ! ! D102 D(14,13,16,18) 116.267 calculate D2E/DX2 analytically ! ! D103 D(15,13,16,2) 119.6552 calculate D2E/DX2 analytically ! ! D104 D(15,13,16,17) -116.2687 calculate D2E/DX2 analytically ! ! D105 D(15,13,16,18) -0.0002 calculate D2E/DX2 analytically ! ! D106 D(7,19,23,20) -0.9267 calculate D2E/DX2 analytically ! ! D107 D(21,19,23,20) 178.9376 calculate D2E/DX2 analytically ! ! D108 D(9,20,23,19) 0.9286 calculate D2E/DX2 analytically ! ! D109 D(22,20,23,19) -178.9418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155703 -0.661068 -0.745848 2 6 0 -1.200105 -1.301112 0.042567 3 6 0 -1.257349 1.409274 0.052701 4 6 0 -2.185225 0.735361 -0.740580 5 1 0 -2.757559 -1.227487 -1.470976 6 1 0 -2.810640 1.281285 -1.461480 7 6 0 0.439311 -0.611243 -1.201260 8 1 0 0.088729 -1.257645 -2.009352 9 6 0 0.409494 0.798576 -1.195912 10 1 0 0.031880 1.435644 -1.999204 11 1 0 -1.122198 2.498563 -0.047890 12 1 0 -1.019049 -2.382935 -0.066110 13 6 0 -0.830503 0.818832 1.352148 14 1 0 0.174148 1.223909 1.652152 15 1 0 -1.559371 1.170137 2.135465 16 6 0 -0.798354 -0.702899 1.346444 17 1 0 0.222562 -1.067434 1.643535 18 1 0 -1.511613 -1.090513 2.127000 19 6 0 1.587553 -1.025060 -0.349802 20 6 0 1.539419 1.254045 -0.341201 21 8 0 2.073597 -2.095248 -0.020913 22 8 0 1.979857 2.341282 -0.004100 23 8 0 2.219231 0.126422 0.162178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394425 0.000000 3 C 2.393958 2.711010 0.000000 4 C 1.396751 2.393952 1.394420 0.000000 5 H 1.099487 2.172992 3.394809 2.171133 0.000000 6 H 2.171130 3.394813 2.172979 1.099488 2.509352 7 C 2.635143 2.170417 2.921226 2.985592 3.266876 8 H 2.643827 2.423500 3.629937 3.279134 2.896914 9 C 2.985524 2.921187 2.170335 2.635126 3.769723 10 H 3.279119 3.629938 2.423452 2.643877 3.892591 11 H 3.396844 3.801551 1.102241 2.172263 4.310804 12 H 2.172292 1.102240 3.801546 3.396859 2.516172 13 C 2.889264 2.519082 1.489758 2.494343 3.983841 14 H 3.838196 3.294703 2.154481 3.395657 4.935400 15 H 3.465673 3.258277 2.118091 2.975292 4.493403 16 C 2.494360 1.489751 2.519071 2.889234 3.471531 17 H 3.395648 2.154457 3.294688 3.838165 4.313573 18 H 2.975320 2.118077 3.258267 3.465629 3.810062 19 C 3.781707 2.828639 3.765828 4.181584 4.491993 20 C 4.181545 3.765780 2.828634 3.781734 5.089048 21 O 4.524310 3.369244 4.835524 5.164091 5.118178 22 O 5.164024 4.835429 3.369179 4.524300 6.109905 23 O 4.537037 3.707294 3.707331 4.537071 5.410055 6 7 8 9 10 6 H 0.000000 7 C 3.769822 0.000000 8 H 3.892643 1.092591 0.000000 9 C 3.266924 1.410145 2.234417 0.000000 10 H 2.897049 2.234381 2.693908 1.092577 0.000000 11 H 2.516116 3.665988 4.407128 2.560076 2.503861 12 H 4.310843 2.560131 2.503925 3.665952 4.407136 13 C 3.471499 3.190209 4.056651 2.833834 3.515070 14 H 4.313578 3.402947 4.424027 2.889250 3.660255 15 H 3.809993 4.278057 5.078372 3.887488 4.438250 16 C 3.983807 2.833903 3.515113 3.190125 4.056601 17 H 4.935374 2.889281 3.660283 3.402851 4.423946 18 H 4.493338 3.887559 4.438291 4.277973 5.078326 19 C 5.089121 1.488182 2.248260 2.330102 3.345999 20 C 4.492080 2.330072 3.346014 1.488191 2.248249 21 O 6.109990 2.503274 2.931751 3.538938 4.533148 22 O 5.118242 3.538908 4.533174 2.503277 2.931762 23 O 5.410137 2.360345 3.342188 2.360371 3.342175 11 12 13 14 15 11 H 0.000000 12 H 4.882622 0.000000 13 C 2.206057 3.506895 0.000000 14 H 2.489056 4.169588 1.124017 0.000000 15 H 2.592852 4.214641 1.126166 1.800436 0.000000 16 C 3.506908 2.206022 1.522081 2.179864 2.170245 17 H 4.169608 2.488981 2.179874 2.291870 2.902413 18 H 4.214649 2.592817 2.170232 2.902382 2.261170 19 C 4.455314 2.952741 3.484763 3.326168 4.571496 20 C 2.952806 4.455228 2.945059 2.416263 3.967797 21 O 5.596153 3.106326 4.337160 4.174189 5.339584 22 O 3.106348 5.596026 3.472087 2.693005 4.298308 23 O 4.103210 4.103102 3.346094 2.758054 4.388740 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800453 0.000000 19 C 2.945096 2.416276 3.967828 0.000000 20 C 3.484674 3.326042 4.571407 2.279629 0.000000 21 O 3.472233 2.693161 4.298459 1.220536 3.406713 22 O 4.336987 4.173982 5.339397 3.406709 1.220535 23 O 3.346055 2.757970 4.388696 1.409629 1.409634 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.233954 2.233954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306610 0.698518 -0.663469 2 6 0 1.370523 1.355552 0.134321 3 6 0 1.370659 -1.355458 0.134162 4 6 0 2.306709 -0.698233 -0.663505 5 1 0 2.914953 1.254883 -1.390964 6 1 0 2.915175 -1.254469 -1.390997 7 6 0 -0.292143 0.705097 -1.099843 8 1 0 0.066069 1.347034 -1.908147 9 6 0 -0.292030 -0.705047 -1.099850 10 1 0 0.066170 -1.346874 -1.908228 11 1 0 1.211829 -2.441269 0.030607 12 1 0 1.211534 2.441353 0.030928 13 6 0 0.965888 -0.761093 1.438873 14 1 0 -0.044861 -1.146053 1.744827 15 1 0 1.692899 -1.130645 2.215491 16 6 0 0.965801 0.760988 1.438949 17 1 0 -0.044996 1.145817 1.744912 18 1 0 1.692773 1.130525 2.215611 19 6 0 -1.425136 1.139775 -0.238409 20 6 0 -1.425023 -1.139855 -0.238464 21 8 0 -1.886077 2.218707 0.097962 22 8 0 -1.885814 -2.218845 0.097925 23 8 0 -2.077195 -0.000082 0.274035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200780 0.8808609 0.6754177 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5601240131 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: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\exo_ts_berny.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=899243. SCF Done: E(RAM1) = -0.504198447876E-01 A.U. after 2 cycles Convg = 0.1016D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45666 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97164 -0.89234 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148965 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080700 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148964 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859920 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205220 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829375 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829382 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861882 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151518 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892502 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897100 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151522 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892502 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897098 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677296 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677301 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263266 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264531 Mulliken atomic charges: 1 1 C -0.148965 2 C -0.080700 3 C -0.080699 4 C -0.148964 5 H 0.140080 6 H 0.140077 7 C -0.205220 8 H 0.170625 9 C -0.205184 10 H 0.170618 11 H 0.138116 12 H 0.138118 13 C -0.151518 14 H 0.107498 15 H 0.102900 16 C -0.151522 17 H 0.107498 18 H 0.102902 19 C 0.322704 20 C 0.322699 21 O -0.263266 22 O -0.263264 23 O -0.264531 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008885 2 C 0.057417 3 C 0.057417 4 C -0.008888 7 C -0.034595 9 C -0.034566 13 C 0.058879 16 C 0.058877 19 C 0.322704 20 C 0.322699 21 O -0.263266 22 O -0.263264 23 O -0.264531 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157091 2 C -0.119345 3 C -0.119424 4 C -0.157064 5 H 0.140656 6 H 0.140655 7 C -0.136176 8 H 0.094459 9 C -0.136044 10 H 0.094438 11 H 0.098361 12 H 0.098357 13 C -0.063179 14 H 0.057114 15 H 0.058144 16 C -0.063210 17 H 0.057114 18 H 0.058147 19 C 1.155027 20 C 1.154964 21 O -0.718171 22 O -0.718152 23 O -0.819599 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016435 2 C -0.020988 3 C -0.021063 4 C -0.016409 5 H 0.000000 6 H 0.000000 7 C -0.041717 8 H 0.000000 9 C -0.041606 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.052079 14 H 0.000000 15 H 0.000000 16 C 0.052051 17 H 0.000000 18 H 0.000000 19 C 1.155027 20 C 1.154964 21 O -0.718171 22 O -0.718152 23 O -0.819599 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2722 Y= 0.0002 Z= -1.7787 Tot= 5.5642 N-N= 4.705601240131D+02 E-N=-8.432718952353D+02 KE=-4.715043082386D+01 Exact polarizability: 112.816 -0.003 122.736 -7.064 0.000 70.267 Approx polarizability: 87.620 -0.004 117.865 -8.102 0.001 51.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.3050 -0.7615 -0.3934 -0.0047 0.9620 1.8765 Low frequencies --- 2.9117 60.8987 123.8856 ****** 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 -- -812.3050 60.8987 123.8856 Red. masses -- 7.0439 4.4898 7.1632 Frc consts -- 2.7384 0.0098 0.0648 IR Inten -- 96.8733 0.5531 0.0415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 8 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 9 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 11 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2217 167.5026 218.9200 Red. masses -- 8.3675 14.3947 4.4331 Frc consts -- 0.0956 0.2380 0.1252 IR Inten -- 4.1516 0.3654 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 6 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 8 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 10 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7773 257.8195 359.4584 Red. masses -- 3.8323 1.9111 3.0030 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3471 0.1316 2.8106 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 11 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 12 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6308 446.5987 500.8513 Red. masses -- 11.0323 7.0446 2.1241 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5805 0.0297 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 3 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 5 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 6 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 7 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 8 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 9 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 10 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 11 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 12 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 14 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 17 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 18 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 19 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 21 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 22 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9305 581.9269 601.5183 Red. masses -- 6.2297 5.5740 5.5633 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4600 0.4705 1.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 8 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 9 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 10 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 11 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 12 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 13 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 18 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 21 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 22 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 23 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2428 698.0985 734.5288 Red. masses -- 6.7828 12.1771 6.0655 Frc consts -- 1.8167 3.4965 1.9281 IR Inten -- 9.2639 0.8754 4.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 6 1 0.07 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 7 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 8 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 9 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 10 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 11 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 12 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 13 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 16 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.05 0.05 0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 22 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 23 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5518 802.3587 819.7727 Red. masses -- 5.8258 1.1456 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5763 72.0841 0.3760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 8 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 9 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 10 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5848 891.9280 971.0850 Red. masses -- 1.5091 1.1532 1.4851 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2843 13.6391 1.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 2 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 3 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 4 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 5 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 6 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 7 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 8 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 9 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 10 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 11 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7534 984.8493 996.8665 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0539 2.7353 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 11 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 12 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 13 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 19 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1326 1063.8580 1069.0030 Red. masses -- 1.6383 2.0730 2.1180 Frc consts -- 1.0828 1.3823 1.4261 IR Inten -- 0.0568 1.9139 19.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 7 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 8 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 9 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 10 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 11 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 12 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1095.9909 1099.5879 1101.8486 Red. masses -- 1.1731 5.1449 1.6994 Frc consts -- 0.8302 3.6651 1.2156 IR Inten -- 3.2129 2.8579 9.3877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 0.01 0.00 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 6 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 7 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 8 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 9 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 10 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 11 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 12 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 15 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 22 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 23 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6170 1167.4968 1182.3428 Red. masses -- 1.1603 1.1564 1.2251 Frc consts -- 0.9209 0.9287 1.0090 IR Inten -- 1.3441 3.2286 0.6760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 11 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 18 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.6899 1203.0773 1208.2690 Red. masses -- 1.4745 1.5010 2.0331 Frc consts -- 1.2483 1.2800 1.7488 IR Inten -- 91.5790 0.8607 163.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 6 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 7 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 8 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 9 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 10 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 11 1 -0.31 -0.01 0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 12 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 13 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 14 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 17 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 18 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 19 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7531 1304.0138 1335.8815 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2045 0.0549 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 10 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 11 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5508 1401.5345 1409.4291 Red. masses -- 8.1489 1.1166 3.5023 Frc consts -- 9.2971 1.2923 4.0991 IR Inten -- 220.4433 5.3842 1.5301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 7 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 9 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 11 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 12 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 18 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1917 1442.4093 1470.6293 Red. masses -- 1.1212 2.2878 6.0517 Frc consts -- 1.3230 2.8044 7.7114 IR Inten -- 3.2334 2.8773 95.6371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 10 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 11 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 12 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1118 1665.6058 1691.6194 Red. masses -- 4.5791 9.5861 8.3903 Frc consts -- 6.4326 15.6688 14.1459 IR Inten -- 1.9024 14.3319 17.1327 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 8 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 11 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 12 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 17 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 18 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6465 2176.0227 2980.7333 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1406 35.9077 5.6898 IR Inten -- 632.3304 202.3833 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4084 3071.9437 3073.1799 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1007 11.7127 4.7075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.50 0.18 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.14 0.51 -0.18 -0.14 -0.49 0.17 0.13 18 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.30 0.14 0.30 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2591 3166.4256 3186.6557 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3686 6.3683 6.4458 IR Inten -- 57.6622 4.6874 32.5672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 5 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 6 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.10 0.69 0.07 0.10 0.67 0.07 -0.02 -0.11 -0.01 12 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8570 3224.4598 3230.5556 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6195 6.6845 IR Inten -- 59.2289 46.3251 82.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 8 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.51 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 10 1 0.01 -0.02 -0.02 0.23 -0.41 -0.51 -0.24 0.42 0.52 11 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.201472048.837942672.03733 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.4 (Joules/Mol) 116.27758 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.62 178.24 200.31 241.00 314.98 (Kelvin) 337.79 370.94 517.18 562.03 642.56 720.61 798.42 837.26 865.45 970.08 1004.41 1056.82 1110.09 1154.41 1179.47 1262.65 1283.28 1397.17 1405.33 1416.98 1434.27 1523.85 1530.65 1538.05 1576.88 1582.06 1585.31 1669.87 1679.77 1701.13 1724.65 1730.96 1738.43 1788.04 1876.18 1922.03 2002.13 2016.49 2027.85 2036.14 2075.30 2115.90 2221.63 2396.43 2433.86 3019.48 3130.81 4288.60 4321.23 4419.84 4421.61 4554.10 4555.77 4584.88 4599.56 4639.27 4648.04 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.394 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165036D-68 -68.782421 -158.377377 Total V=0 0.281538D+17 16.449536 37.876457 Vib (Bot) 0.173472D-82 -82.760772 -190.563719 Vib (Bot) 1 0.339056D+01 0.530272 1.220997 Vib (Bot) 2 0.164806D+01 0.216973 0.499598 Vib (Bot) 3 0.146082D+01 0.164598 0.379000 Vib (Bot) 4 0.120410D+01 0.080661 0.185729 Vib (Bot) 5 0.903952D+00 -0.043855 -0.100979 Vib (Bot) 6 0.837147D+00 -0.077198 -0.177755 Vib (Bot) 7 0.754168D+00 -0.122532 -0.282140 Vib (Bot) 8 0.510092D+00 -0.292352 -0.673165 Vib (Bot) 9 0.459385D+00 -0.337823 -0.777866 Vib (Bot) 10 0.385043D+00 -0.414491 -0.954400 Vib (Bot) 11 0.327900D+00 -0.484259 -1.115048 Vib (Bot) 12 0.281457D+00 -0.550588 -1.267777 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341886 Vib (Bot) 14 0.247850D+00 -0.605810 -1.394930 Vib (V=0) 0.295928D+03 2.471186 5.690115 Vib (V=0) 1 0.392723D+01 0.594087 1.367935 Vib (V=0) 2 0.222224D+01 0.346790 0.798514 Vib (V=0) 3 0.204402D+01 0.310486 0.714920 Vib (V=0) 4 0.180378D+01 0.256184 0.589885 Vib (V=0) 5 0.153302D+01 0.185548 0.427239 Vib (V=0) 6 0.147510D+01 0.168821 0.388724 Vib (V=0) 7 0.140486D+01 0.147633 0.339937 Vib (V=0) 8 0.121428D+01 0.084318 0.194150 Vib (V=0) 9 0.117900D+01 0.071512 0.164663 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109793D+01 0.040574 0.093425 Vib (V=0) 12 0.107378D+01 0.030913 0.071181 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008035 13.834012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029316 -0.000007749 0.000022209 2 6 -0.000011812 0.000027201 -0.000036703 3 6 -0.000007415 -0.000025696 -0.000023498 4 6 0.000023398 0.000003370 0.000006511 5 1 -0.000001024 -0.000000678 0.000004145 6 1 -0.000000113 0.000000147 0.000002122 7 6 -0.000030897 0.000009173 0.000012005 8 1 0.000007862 0.000006580 0.000006620 9 6 -0.000003063 -0.000021919 0.000007989 10 1 0.000002412 0.000002024 -0.000000473 11 1 -0.000003593 0.000003585 0.000000309 12 1 -0.000005755 -0.000004586 -0.000004310 13 6 0.000002611 -0.000000812 0.000003297 14 1 0.000000965 0.000001778 -0.000001342 15 1 -0.000001196 -0.000000371 -0.000000038 16 6 -0.000000738 0.000002444 0.000006956 17 1 0.000000117 -0.000000004 0.000000629 18 1 0.000000511 -0.000000893 0.000001242 19 6 0.000003552 -0.000002846 -0.000011658 20 6 -0.000004149 0.000005166 0.000002424 21 8 -0.000002035 -0.000001239 0.000003755 22 8 0.000001867 0.000001705 -0.000000092 23 8 -0.000000821 0.000003622 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036703 RMS 0.000010673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037417 RMS 0.000004171 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 --- -0.04143 0.00147 0.00297 0.00604 0.00615 Eigenvalues --- 0.00831 0.00968 0.00989 0.01176 0.01337 Eigenvalues --- 0.01364 0.01623 0.01753 0.02058 0.02248 Eigenvalues --- 0.02359 0.02486 0.02901 0.03038 0.03138 Eigenvalues --- 0.03344 0.03394 0.03534 0.03943 0.04531 Eigenvalues --- 0.05781 0.06182 0.06723 0.06876 0.07479 Eigenvalues --- 0.07532 0.10005 0.10677 0.10944 0.11091 Eigenvalues --- 0.11378 0.13480 0.15152 0.16431 0.22346 Eigenvalues --- 0.27044 0.28495 0.29824 0.30605 0.31421 Eigenvalues --- 0.31569 0.32431 0.33718 0.34378 0.35481 Eigenvalues --- 0.35961 0.37439 0.38211 0.38671 0.39032 Eigenvalues --- 0.39366 0.42201 0.48244 0.50804 0.57870 Eigenvalues --- 0.60681 1.17543 1.18373 Eigenvectors required to have negative eigenvalues: R10 R4 R19 R16 R9 1 -0.41635 -0.40165 -0.24114 -0.23769 -0.22056 R5 D72 D40 R15 D44 1 -0.18409 0.14227 0.12269 0.11728 0.11622 Angle between quadratic step and forces= 73.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004203 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 2.63508 -0.00004 0.00000 -0.00009 -0.00009 2.63499 R2 2.63948 0.00000 0.00000 0.00002 0.00002 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10149 -0.00001 0.00000 -0.00004 -0.00004 4.10145 R5 4.57975 -0.00001 0.00000 -0.00006 -0.00006 4.57969 R6 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R7 2.81522 0.00001 0.00000 0.00002 0.00002 2.81524 R8 2.63507 -0.00003 0.00000 -0.00008 -0.00008 2.63499 R9 5.52032 -0.00001 0.00000 -0.00004 -0.00004 5.52027 R10 4.10134 -0.00001 0.00000 0.00012 0.00012 4.10145 R11 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R12 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06467 R15 2.66479 -0.00001 0.00000 -0.00006 -0.00006 2.66472 R16 4.83795 0.00000 0.00000 0.00010 0.00010 4.83805 R17 2.81226 0.00000 0.00000 0.00002 0.00002 2.81227 R18 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R19 4.83784 0.00000 0.00000 0.00020 0.00020 4.83805 R20 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R21 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R24 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R25 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R27 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R28 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R29 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 A1 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A5 1.44799 0.00000 0.00000 0.00001 0.00001 1.44800 A6 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A7 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A8 1.74188 0.00000 0.00000 -0.00004 -0.00004 1.74184 A9 1.41696 0.00000 0.00000 0.00003 0.00003 1.41699 A10 2.20237 0.00000 0.00000 -0.00004 -0.00004 2.20233 A11 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A12 1.37759 0.00000 0.00000 -0.00004 -0.00004 1.37756 A13 1.61858 0.00000 0.00000 -0.00006 -0.00006 1.61852 A14 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A15 2.08901 0.00000 0.00000 0.00005 0.00005 2.08907 A16 2.18114 0.00000 0.00000 0.00005 0.00005 2.18119 A17 1.50463 0.00000 0.00000 -0.00004 -0.00004 1.50459 A18 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A19 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A20 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A21 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A22 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A23 1.08732 0.00000 0.00000 0.00001 0.00001 1.08732 A24 1.87510 0.00000 0.00000 0.00006 0.00006 1.87516 A25 1.73811 0.00000 0.00000 0.00005 0.00005 1.73816 A26 2.14162 0.00000 0.00000 0.00004 0.00004 2.14166 A27 1.52826 0.00000 0.00000 -0.00001 -0.00001 1.52825 A28 1.97672 0.00000 0.00000 0.00002 0.00002 1.97674 A29 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A30 1.30336 0.00000 0.00000 -0.00004 -0.00004 1.30332 A31 2.10160 0.00000 0.00000 -0.00005 -0.00005 2.10155 A32 2.31603 0.00000 0.00000 0.00005 0.00005 2.31608 A33 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A34 1.56420 0.00000 0.00000 0.00007 0.00007 1.56427 A35 1.56427 0.00000 0.00000 -0.00004 -0.00004 1.56423 A36 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A37 2.19873 0.00000 0.00000 0.00005 0.00005 2.19878 A38 2.31616 0.00000 0.00000 -0.00007 -0.00007 2.31608 A39 1.86723 0.00001 0.00000 0.00004 0.00004 1.86726 A40 1.30334 0.00000 0.00000 -0.00003 -0.00003 1.30331 A41 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A42 1.56428 0.00000 0.00000 -0.00001 -0.00001 1.56427 A43 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A44 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A45 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A46 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A47 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A48 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A49 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A50 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A51 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A52 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A53 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A54 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A55 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A56 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A57 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A58 2.35356 0.00000 0.00000 0.00002 0.00002 2.35357 A59 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A60 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A61 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.19646 0.00000 0.00000 0.00004 0.00004 -1.19642 D2 -1.63279 0.00000 0.00000 0.00003 0.00003 -1.63276 D3 -2.94902 0.00000 0.00000 -0.00003 -0.00003 -2.94904 D4 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D5 1.77596 0.00000 0.00000 0.00009 0.00009 1.77605 D6 1.33963 0.00000 0.00000 0.00007 0.00007 1.33971 D7 0.02340 0.00000 0.00000 0.00002 0.00002 0.02342 D8 -2.71108 0.00000 0.00000 0.00004 0.00004 -2.71104 D9 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D10 2.97313 0.00000 0.00000 -0.00001 -0.00001 2.97312 D11 -2.97299 0.00000 0.00000 -0.00013 -0.00013 -2.97312 D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D13 1.03616 0.00000 0.00000 -0.00001 -0.00001 1.03615 D14 1.03619 0.00000 0.00000 -0.00003 -0.00003 1.03615 D15 2.97911 0.00000 0.00000 -0.00001 -0.00001 2.97911 D16 -1.07159 0.00000 0.00000 -0.00003 -0.00003 -1.07162 D17 -1.07156 0.00000 0.00000 -0.00005 -0.00005 -1.07162 D18 0.87136 0.00000 0.00000 -0.00003 -0.00003 0.87134 D19 -0.57389 0.00000 0.00000 0.00004 0.00004 -0.57385 D20 -2.73734 0.00000 0.00000 0.00004 0.00004 -2.73730 D21 1.53269 0.00000 0.00000 0.00005 0.00005 1.53274 D22 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D23 -1.01166 0.00000 0.00000 0.00001 0.00001 -1.01165 D24 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D25 1.24177 0.00000 0.00000 0.00005 0.00005 1.24182 D26 -0.92168 0.00000 0.00000 0.00005 0.00005 -0.92163 D27 -2.93483 0.00000 0.00000 0.00006 0.00006 -2.93477 D28 2.95661 0.00000 0.00000 0.00008 0.00008 2.95669 D29 0.79316 0.00000 0.00000 0.00008 0.00008 0.79324 D30 -1.21999 0.00000 0.00000 0.00009 0.00009 -1.21990 D31 0.78071 0.00000 0.00000 0.00006 0.00006 0.78078 D32 -2.19168 0.00000 0.00000 -0.00001 -0.00001 -2.19169 D33 1.19634 0.00000 0.00000 0.00008 0.00008 1.19642 D34 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D35 2.94894 0.00000 0.00000 0.00010 0.00010 2.94904 D36 -0.02345 0.00000 0.00000 0.00003 0.00003 -0.02342 D37 -0.59982 0.00000 0.00000 0.00014 0.00014 -0.59968 D38 2.71097 0.00000 0.00000 0.00007 0.00007 2.71104 D39 -1.06700 0.00000 0.00000 -0.00003 -0.00003 -1.06703 D40 0.15054 0.00000 0.00000 -0.00007 -0.00007 0.15048 D41 -1.07156 0.00000 0.00000 0.00000 0.00000 -1.07156 D42 -2.61687 0.00000 0.00000 -0.00008 -0.00008 -2.61695 D43 3.12875 0.00000 0.00000 0.00001 0.00001 3.12876 D44 -1.93689 0.00000 0.00000 -0.00003 -0.00003 -1.93691 D45 3.12420 0.00000 0.00000 0.00003 0.00003 3.12423 D46 1.57889 0.00000 0.00000 -0.00004 -0.00004 1.57885 D47 1.04924 0.00000 0.00000 0.00004 0.00004 1.04928 D48 2.26678 0.00000 0.00000 0.00001 0.00001 2.26679 D49 1.04468 0.00000 0.00000 0.00007 0.00007 1.04475 D50 -0.50063 0.00000 0.00000 -0.00001 -0.00001 -0.50064 D51 1.19549 0.00000 0.00000 -0.00002 -0.00002 1.19547 D52 -2.97904 0.00000 0.00000 -0.00006 -0.00006 -2.97911 D53 -2.97996 0.00000 0.00000 0.00002 0.00002 -2.97995 D54 -0.87131 0.00000 0.00000 -0.00003 -0.00003 -0.87134 D55 2.73739 0.00000 0.00000 -0.00010 -0.00010 2.73730 D56 -1.53265 0.00000 0.00000 -0.00010 -0.00010 -1.53274 D57 0.57396 0.00000 0.00000 -0.00011 -0.00011 0.57385 D58 1.42888 0.00000 0.00000 -0.00002 -0.00002 1.42887 D59 -2.84116 0.00000 0.00000 -0.00002 -0.00002 -2.84117 D60 -0.73455 0.00000 0.00000 -0.00003 -0.00003 -0.73458 D61 1.01166 0.00000 0.00000 -0.00002 -0.00002 1.01165 D62 3.02481 0.00000 0.00000 -0.00002 -0.00002 3.02479 D63 -1.15177 0.00000 0.00000 -0.00003 -0.00003 -1.15180 D64 -0.79319 0.00000 0.00000 -0.00005 -0.00005 -0.79324 D65 1.21996 0.00000 0.00000 -0.00005 -0.00005 1.21990 D66 -2.95662 0.00000 0.00000 -0.00006 -0.00006 -2.95669 D67 -1.79226 0.00000 0.00000 0.00011 0.00011 -1.79216 D68 0.00611 0.00000 0.00000 0.00005 0.00005 0.00616 D69 1.85304 0.00000 0.00000 0.00002 0.00002 1.85306 D70 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D71 1.79823 0.00000 0.00000 0.00009 0.00009 1.79831 D72 -2.63803 0.00000 0.00000 0.00006 0.00006 -2.63797 D73 -1.79847 0.00000 0.00000 0.00016 0.00016 -1.79831 D74 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D75 1.84683 0.00000 0.00000 0.00007 0.00007 1.84690 D76 2.63794 0.00000 0.00000 0.00003 0.00003 2.63797 D77 -1.84687 0.00000 0.00000 -0.00003 -0.00003 -1.84690 D78 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D79 1.20542 0.00000 0.00000 -0.00015 -0.00015 1.20527 D80 -1.93917 0.00000 0.00000 -0.00007 -0.00007 -1.93924 D81 2.32000 0.00000 0.00000 -0.00013 -0.00013 2.31988 D82 -0.82459 0.00000 0.00000 -0.00005 -0.00005 -0.82464 D83 -0.45693 0.00000 0.00000 -0.00016 -0.00016 -0.45709 D84 2.68166 0.00000 0.00000 -0.00008 -0.00008 2.68159 D85 -3.12868 0.00000 0.00000 -0.00007 -0.00007 -3.12875 D86 0.00991 0.00000 0.00000 0.00001 0.00001 0.00992 D87 0.79835 0.00000 0.00000 -0.00015 -0.00015 0.79820 D88 -2.34624 0.00000 0.00000 -0.00007 -0.00007 -2.34632 D89 -1.20525 0.00000 0.00000 -0.00002 -0.00002 -1.20527 D90 1.93921 0.00000 0.00000 0.00003 0.00003 1.93924 D91 3.12872 0.00000 0.00000 0.00003 0.00003 3.12875 D92 -0.01000 0.00000 0.00000 0.00008 0.00008 -0.00992 D93 0.45717 0.00000 0.00000 -0.00008 -0.00008 0.45709 D94 -2.68156 0.00000 0.00000 -0.00003 -0.00003 -2.68159 D95 -0.79815 0.00000 0.00000 -0.00005 -0.00005 -0.79820 D96 2.34631 0.00000 0.00000 0.00001 0.00001 2.34632 D97 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D98 2.16552 0.00000 0.00000 0.00002 0.00002 2.16554 D99 -2.08840 0.00000 0.00000 0.00002 0.00002 -2.08838 D100 -2.16556 0.00000 0.00000 0.00002 0.00002 -2.16554 D101 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D102 2.02924 0.00000 0.00000 0.00002 0.00002 2.02927 D103 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D104 -2.02927 0.00000 0.00000 0.00001 0.00001 -2.02927 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -0.01617 0.00000 0.00000 0.00004 0.00004 -0.01613 D107 3.12305 0.00000 0.00000 0.00011 0.00011 3.12316 D108 0.01621 0.00000 0.00000 -0.00008 -0.00008 0.01613 D109 -3.12312 0.00000 0.00000 -0.00003 -0.00003 -3.12316 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-6.604507D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4235 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,7) 2.9212 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1703 -DE/DX = 0.0 ! ! R11 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R16 R(7,12) 2.5601 -DE/DX = 0.0 ! ! R17 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R19 R(9,11) 2.5601 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R21 R(13,14) 1.124 -DE/DX = 0.0 ! ! R22 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R23 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R24 R(16,17) 1.124 -DE/DX = 0.0 ! ! R25 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R26 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R28 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R29 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1154 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7678 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3955 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7352 -DE/DX = 0.0 ! ! A5 A(1,2,8) 82.9636 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.4856 -DE/DX = 0.0 ! ! A7 A(1,2,16) 119.6932 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.8021 -DE/DX = 0.0 ! ! A9 A(8,2,12) 81.1858 -DE/DX = 0.0 ! ! A10 A(8,2,16) 126.1867 -DE/DX = 0.0 ! ! A11 A(12,2,16) 115.856 -DE/DX = 0.0 ! ! A12 A(4,3,7) 78.9303 -DE/DX = 0.0 ! ! A13 A(4,3,9) 92.738 -DE/DX = 0.0 ! ! A14 A(4,3,11) 120.4832 -DE/DX = 0.0 ! ! A15 A(4,3,13) 119.6917 -DE/DX = 0.0 ! ! A16 A(7,3,11) 124.9702 -DE/DX = 0.0 ! ! A17 A(7,3,13) 86.2088 -DE/DX = 0.0 ! ! A18 A(9,3,13) 99.8019 -DE/DX = 0.0 ! ! A19 A(11,3,13) 115.8583 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A21 A(1,4,6) 120.3951 -DE/DX = 0.0 ! ! A22 A(3,4,6) 120.767 -DE/DX = 0.0 ! ! A23 A(2,7,3) 62.2988 -DE/DX = 0.0 ! ! A24 A(2,7,9) 107.4356 -DE/DX = 0.0 ! ! A25 A(2,7,19) 99.5864 -DE/DX = 0.0 ! ! A26 A(3,7,8) 122.7059 -DE/DX = 0.0 ! ! A27 A(3,7,12) 87.5627 -DE/DX = 0.0 ! ! A28 A(3,7,19) 113.2576 -DE/DX = 0.0 ! ! A29 A(8,7,9) 125.9802 -DE/DX = 0.0 ! ! A30 A(8,7,12) 74.6768 -DE/DX = 0.0 ! ! A31 A(8,7,19) 120.413 -DE/DX = 0.0 ! ! A32 A(9,7,12) 132.6989 -DE/DX = 0.0 ! ! A33 A(9,7,19) 106.9867 -DE/DX = 0.0 ! ! A34 A(12,7,19) 89.6219 -DE/DX = 0.0 ! ! A35 A(3,9,10) 89.626 -DE/DX = 0.0 ! ! A36 A(3,9,20) 99.5894 -DE/DX = 0.0 ! ! A37 A(7,9,10) 125.9779 -DE/DX = 0.0 ! ! A38 A(7,9,11) 132.7059 -DE/DX = 0.0 ! ! A39 A(7,9,20) 106.9842 -DE/DX = 0.0 ! ! A40 A(10,9,11) 74.6761 -DE/DX = 0.0 ! ! A41 A(10,9,20) 120.4123 -DE/DX = 0.0 ! ! A42 A(11,9,20) 89.6267 -DE/DX = 0.0 ! ! A43 A(3,13,14) 110.247 -DE/DX = 0.0 ! ! A44 A(3,13,15) 107.3154 -DE/DX = 0.0 ! ! A45 A(3,13,16) 113.5173 -DE/DX = 0.0 ! ! A46 A(14,13,15) 106.2848 -DE/DX = 0.0 ! ! A47 A(14,13,16) 110.0245 -DE/DX = 0.0 ! ! A48 A(15,13,16) 109.1567 -DE/DX = 0.0 ! ! A49 A(2,16,13) 113.5184 -DE/DX = 0.0 ! ! A50 A(2,16,17) 110.2456 -DE/DX = 0.0 ! ! A51 A(2,16,18) 107.3147 -DE/DX = 0.0 ! ! A52 A(13,16,17) 110.0252 -DE/DX = 0.0 ! ! A53 A(13,16,18) 109.1556 -DE/DX = 0.0 ! ! A54 A(17,16,18) 106.2861 -DE/DX = 0.0 ! ! A55 A(7,19,21) 134.8494 -DE/DX = 0.0 ! ! A56 A(7,19,23) 109.0512 -DE/DX = 0.0 ! ! A57 A(21,19,23) 116.0992 -DE/DX = 0.0 ! ! A58 A(9,20,22) 134.8488 -DE/DX = 0.0 ! ! A59 A(9,20,23) 109.0522 -DE/DX = 0.0 ! ! A60 A(22,20,23) 116.0989 -DE/DX = 0.0 ! ! A61 A(19,23,20) 107.9169 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5522 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -93.5519 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -168.9663 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.3593 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 101.755 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 76.7553 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 1.3409 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -155.3335 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.3479 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.3398 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0032 -DE/DX = 0.0 ! ! D13 D(1,2,7,3) 59.3676 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) 59.3692 -DE/DX = 0.0 ! ! D15 D(1,2,7,19) 170.6906 -DE/DX = 0.0 ! ! D16 D(16,2,7,3) -61.3976 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -61.3961 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) 49.9253 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -32.8816 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -156.8379 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.8169 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 65.9926 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -57.9638 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -173.3089 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 71.148 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -52.8084 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -168.1535 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.4011 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.4447 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.9005 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 44.7317 -DE/DX = 0.0 ! ! D32 D(7,3,4,6) -125.5739 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) 68.5453 -DE/DX = 0.0 ! ! D34 D(9,3,4,6) -101.7602 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 168.9621 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -1.3434 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -34.3673 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 155.3272 -DE/DX = 0.0 ! ! D39 D(4,3,7,2) -61.1347 -DE/DX = 0.0 ! ! D40 D(4,3,7,8) 8.6255 -DE/DX = 0.0 ! ! D41 D(4,3,7,12) -61.3957 -DE/DX = 0.0 ! ! D42 D(4,3,7,19) -149.9356 -DE/DX = 0.0 ! ! D43 D(11,3,7,2) 179.2644 -DE/DX = 0.0 ! ! D44 D(11,3,7,8) -110.9754 -DE/DX = 0.0 ! ! D45 D(11,3,7,12) 179.0034 -DE/DX = 0.0 ! ! D46 D(11,3,7,19) 90.4636 -DE/DX = 0.0 ! ! D47 D(13,3,7,2) 60.1168 -DE/DX = 0.0 ! ! D48 D(13,3,7,8) 129.8769 -DE/DX = 0.0 ! ! D49 D(13,3,7,12) 59.8558 -DE/DX = 0.0 ! ! D50 D(13,3,7,19) -28.6841 -DE/DX = 0.0 ! ! D51 D(4,3,9,10) 68.4963 -DE/DX = 0.0 ! ! D52 D(4,3,9,20) -170.6865 -DE/DX = 0.0 ! ! D53 D(13,3,9,10) -170.7394 -DE/DX = 0.0 ! ! D54 D(13,3,9,20) -49.9222 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) 156.841 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -87.8143 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 32.8853 -DE/DX = 0.0 ! ! D58 D(7,3,13,14) 81.869 -DE/DX = 0.0 ! ! D59 D(7,3,13,15) -162.7862 -DE/DX = 0.0 ! ! D60 D(7,3,13,16) -42.0867 -DE/DX = 0.0 ! ! D61 D(9,3,13,14) 57.964 -DE/DX = 0.0 ! ! D62 D(9,3,13,15) 173.3088 -DE/DX = 0.0 ! ! D63 D(9,3,13,16) -65.9917 -DE/DX = 0.0 ! ! D64 D(11,3,13,14) -45.4463 -DE/DX = 0.0 ! ! D65 D(11,3,13,15) 69.8984 -DE/DX = 0.0 ! ! D66 D(11,3,13,16) -169.402 -DE/DX = 0.0 ! ! D67 D(2,7,9,10) -102.6892 -DE/DX = 0.0 ! ! D68 D(2,7,9,11) 0.3503 -DE/DX = 0.0 ! ! D69 D(2,7,9,20) 106.1711 -DE/DX = 0.0 ! ! D70 D(8,7,9,10) -0.0085 -DE/DX = 0.0 ! ! D71 D(8,7,9,11) 103.031 -DE/DX = 0.0 ! ! D72 D(8,7,9,20) -151.1482 -DE/DX = 0.0 ! ! D73 D(12,7,9,10) -103.0449 -DE/DX = 0.0 ! ! D74 D(12,7,9,11) -0.0055 -DE/DX = 0.0 ! ! D75 D(12,7,9,20) 105.8154 -DE/DX = 0.0 ! ! D76 D(19,7,9,10) 151.1427 -DE/DX = 0.0 ! ! D77 D(19,7,9,11) -105.8178 -DE/DX = 0.0 ! ! D78 D(19,7,9,20) 0.003 -DE/DX = 0.0 ! ! D79 D(2,7,19,21) 69.0656 -DE/DX = 0.0 ! ! D80 D(2,7,19,23) -111.1063 -DE/DX = 0.0 ! ! D81 D(3,7,19,21) 132.9264 -DE/DX = 0.0 ! ! D82 D(3,7,19,23) -47.2456 -DE/DX = 0.0 ! ! D83 D(8,7,19,21) -26.18 -DE/DX = 0.0 ! ! D84 D(8,7,19,23) 153.648 -DE/DX = 0.0 ! ! D85 D(9,7,19,21) -179.26 -DE/DX = 0.0 ! ! D86 D(9,7,19,23) 0.5681 -DE/DX = 0.0 ! ! D87 D(12,7,19,21) 45.7421 -DE/DX = 0.0 ! ! D88 D(12,7,19,23) -134.4298 -DE/DX = 0.0 ! ! D89 D(3,9,20,22) -69.0556 -DE/DX = 0.0 ! ! D90 D(3,9,20,23) 111.1086 -DE/DX = 0.0 ! ! D91 D(7,9,20,22) 179.2626 -DE/DX = 0.0 ! ! D92 D(7,9,20,23) -0.5732 -DE/DX = 0.0 ! ! D93 D(10,9,20,22) 26.1939 -DE/DX = 0.0 ! ! D94 D(10,9,20,23) -153.6419 -DE/DX = 0.0 ! ! D95 D(11,9,20,22) -45.7306 -DE/DX = 0.0 ! ! D96 D(11,9,20,23) 134.4336 -DE/DX = 0.0 ! ! D97 D(3,13,16,2) -0.001 -DE/DX = 0.0 ! ! D98 D(3,13,16,17) 124.0751 -DE/DX = 0.0 ! ! D99 D(3,13,16,18) -119.6564 -DE/DX = 0.0 ! ! D100 D(14,13,16,2) -124.0777 -DE/DX = 0.0 ! ! D101 D(14,13,16,17) -0.0015 -DE/DX = 0.0 ! ! D102 D(14,13,16,18) 116.267 -DE/DX = 0.0 ! ! D103 D(15,13,16,2) 119.6552 -DE/DX = 0.0 ! ! D104 D(15,13,16,17) -116.2687 -DE/DX = 0.0 ! ! D105 D(15,13,16,18) -0.0002 -DE/DX = 0.0 ! ! D106 D(7,19,23,20) -0.9267 -DE/DX = 0.0 ! ! D107 D(21,19,23,20) 178.9376 -DE/DX = 0.0 ! ! D108 D(9,20,23,19) 0.9286 -DE/DX = 0.0 ! ! 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 15:07:23 2013.