Entering Link 1 = C:\G09W\l1.exe PID= 4356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\eneanTSpotfreqram 209.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 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=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- cyclohexadiene manh TS AM1 opt freq ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.183 0.74071 -0.89521 C -1.18298 -0.70411 -1.01125 C -0.02864 -1.38978 -0.99137 C 1.28806 -0.72954 -0.81636 C 1.28806 0.76616 -1.09009 C -0.02867 1.42639 -0.91508 H -2.157 1.2421 -0.79845 H -2.15697 -1.20553 -1.108 H 0.14063 -2.25487 -1.64983 H 1.62556 -0.91523 0.24179 H 2.04334 1.25815 -0.41958 H 0.06725 2.38025 -1.45506 H 2.04336 -1.2215 -1.48687 H 1.62555 0.95186 -2.14824 C -1.42153 -1.2424 1.05293 C -0.02314 -0.76697 0.80633 C -0.02466 0.58033 0.86741 C -1.4241 1.02835 1.15585 H 0.83974 -1.28534 1.22576 H 0.83709 1.06061 1.33209 O -2.24114 -0.11505 1.26091 O -1.95743 -2.33321 1.10648 O -1.96247 2.10864 1.30775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4833 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5205 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.1234 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4833 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1234 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.1003 calculate D2E/DX2 analytically ! ! R15 R(7,18) 2.0981 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.3125 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4974 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4092 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2165 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3487 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4974 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.4092 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5186 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.4844 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.9958 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5185 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4846 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.9957 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.5179 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.6601 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 106.4999 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.6196 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.6685 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 109.3571 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.3521 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 108.8638 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 106.6861 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.6195 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 108.8642 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.3519 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 109.3565 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 107.6686 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 106.6865 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.5176 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 121.6613 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 104.5117 calculate D2E/DX2 analytically ! ! A25 A(4,10,19) 124.8565 calculate D2E/DX2 analytically ! ! A26 A(16,15,21) 108.2667 calculate D2E/DX2 analytically ! ! A27 A(16,15,22) 134.6938 calculate D2E/DX2 analytically ! ! A28 A(21,15,22) 117.0395 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 107.9785 calculate D2E/DX2 analytically ! ! A30 A(15,16,19) 121.6456 calculate D2E/DX2 analytically ! ! A31 A(17,16,19) 117.2796 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 107.9785 calculate D2E/DX2 analytically ! ! A33 A(16,17,20) 117.2821 calculate D2E/DX2 analytically ! ! A34 A(18,17,20) 121.6456 calculate D2E/DX2 analytically ! ! A35 A(17,18,21) 108.2667 calculate D2E/DX2 analytically ! ! A36 A(17,18,23) 134.6937 calculate D2E/DX2 analytically ! ! A37 A(21,18,23) 117.0396 calculate D2E/DX2 analytically ! ! A38 A(10,19,16) 92.9435 calculate D2E/DX2 analytically ! ! A39 A(15,21,18) 107.5096 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.406 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.9895 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -172.9881 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 6.6163 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6632 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 139.5877 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -177.9245 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -40.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6627 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -140.4137 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -177.9235 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 40.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -18.035 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 103.8707 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -140.579 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 128.8987 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -109.1956 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 6.3547 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 24.9254 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 147.7354 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -96.0583 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -96.0584 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 26.7516 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 142.9579 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 147.736 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -89.4541 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 26.7522 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,19) -18.3827 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,19) 106.736 calculate D2E/DX2 analytically ! ! D30 D(13,4,10,19) -135.6818 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -18.0353 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -161.9372 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -140.5794 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 75.5188 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,1) 103.8701 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,12) -40.0318 calculate D2E/DX2 analytically ! ! D37 D(4,10,19,16) -30.4728 calculate D2E/DX2 analytically ! ! D38 D(21,15,16,17) -0.0003 calculate D2E/DX2 analytically ! ! D39 D(21,15,16,19) 139.9972 calculate D2E/DX2 analytically ! ! D40 D(22,15,16,17) -179.9975 calculate D2E/DX2 analytically ! ! D41 D(22,15,16,19) -40.0 calculate D2E/DX2 analytically ! ! D42 D(16,15,21,18) 0.0019 calculate D2E/DX2 analytically ! ! D43 D(22,15,21,18) 179.9997 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) -0.0013 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,20) 141.9975 calculate D2E/DX2 analytically ! ! D46 D(19,16,17,18) -141.9971 calculate D2E/DX2 analytically ! ! D47 D(19,16,17,20) 0.0017 calculate D2E/DX2 analytically ! ! D48 D(15,16,19,10) 151.2177 calculate D2E/DX2 analytically ! ! D49 D(17,16,19,10) -72.25 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,21) 0.0025 calculate D2E/DX2 analytically ! ! D51 D(16,17,18,23) -179.9982 calculate D2E/DX2 analytically ! ! D52 D(20,17,18,21) -139.9993 calculate D2E/DX2 analytically ! ! D53 D(20,17,18,23) 40.0 calculate D2E/DX2 analytically ! ! D54 D(17,18,21,15) -0.0027 calculate D2E/DX2 analytically ! ! D55 D(23,18,21,15) 179.9979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 129 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182996 0.740706 -0.895208 2 6 0 -1.182984 -0.704112 -1.011252 3 6 0 -0.028642 -1.389778 -0.991371 4 6 0 1.288064 -0.729537 -0.816361 5 6 0 1.288055 0.766164 -1.090095 6 6 0 -0.028667 1.426392 -0.915082 7 1 0 -2.156996 1.242099 -0.798448 8 1 0 -2.156975 -1.205527 -1.107996 9 1 0 0.140627 -2.254874 -1.649832 10 1 0 1.625559 -0.915230 0.241786 11 1 0 2.043337 1.258147 -0.419580 12 1 0 0.067250 2.380246 -1.455058 13 1 0 2.043358 -1.221504 -1.486872 14 1 0 1.625546 0.951855 -2.148240 15 6 0 -1.421530 -1.242403 1.052930 16 6 0 -0.023141 -0.766966 0.806328 17 6 0 -0.024662 0.580333 0.867411 18 6 0 -1.424101 1.028352 1.155847 19 1 0 0.839744 -1.285336 1.225764 20 1 0 0.837088 1.060611 1.332086 21 8 0 -2.241143 -0.115047 1.260914 22 8 0 -1.957432 -2.333213 1.106476 23 8 0 -1.962472 2.108639 1.307748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425025 1.342773 0.000000 4 C 2.876451 2.478852 1.483328 0.000000 5 C 2.478856 2.876450 2.528146 1.520543 0.000000 6 C 1.342772 2.425025 2.817204 2.528153 1.483337 7 H 1.099742 2.186715 3.390264 3.969397 3.489979 8 H 2.186717 1.099742 2.139474 3.489972 3.969397 9 H 3.360794 2.136491 1.100279 2.082772 3.279721 10 H 3.452950 3.082627 2.117133 1.126082 2.171382 11 H 3.301998 3.822261 3.410506 2.163044 1.123426 12 H 2.136502 3.357576 3.799643 3.401334 2.056411 13 H 3.822263 3.301998 2.137059 1.123426 2.163039 14 H 3.082626 3.452942 3.091590 2.171376 1.126078 15 C 2.790136 2.146511 2.478108 3.331543 3.996091 16 C 2.552169 2.157032 1.902537 2.086571 2.768780 17 C 2.115250 2.553602 2.708583 2.504815 2.364231 18 C 2.085114 2.784940 3.522103 3.786241 3.531118 19 H 3.562983 3.071399 2.383420 2.163372 3.126154 20 H 3.023891 3.561765 3.486022 2.832637 2.481336 21 O 2.549677 2.574770 3.404833 4.141011 4.331168 22 O 3.749062 2.781817 3.001876 4.099063 4.996423 23 O 2.707737 3.727859 4.611352 4.809685 4.256503 6 7 8 9 10 6 C 0.000000 7 H 2.139475 0.000000 8 H 3.390267 2.467122 0.000000 9 H 3.757691 4.269982 2.583348 0.000000 10 H 3.091602 4.477039 4.026629 2.752796 0.000000 11 H 2.137060 4.217416 4.917949 4.180328 2.309873 12 H 1.100278 2.583367 4.233839 4.639791 4.020917 13 H 3.410511 4.917951 4.217416 2.171358 1.804610 14 H 2.117140 4.026637 4.477037 3.568824 3.032859 15 C 3.596610 3.184534 2.282945 3.281821 3.170133 16 C 2.788208 3.341405 2.900038 2.876354 1.748971 17 C 1.973097 2.785654 3.411492 3.795027 2.313297 18 C 2.528719 2.098116 3.263787 4.593450 3.730073 19 H 3.562419 4.412008 3.799096 3.114133 1.312515 20 H 2.435794 3.679219 4.478146 4.513240 2.390479 21 O 3.464975 2.467772 2.609208 4.327139 4.078027 22 O 4.684171 4.056034 2.493066 3.464855 3.949200 23 O 3.024242 2.285781 4.105770 5.675434 4.811863 11 12 13 14 15 11 H 0.000000 12 H 2.497247 0.000000 13 H 2.699589 4.108360 0.000000 14 H 1.804613 2.224655 2.309862 0.000000 15 C 4.519550 4.650812 4.296100 4.934260 0.000000 16 C 3.142334 3.876465 3.120222 3.794994 1.497446 17 C 2.528319 2.939728 3.614688 3.457653 2.303914 18 C 3.815482 3.296752 4.906026 4.497020 2.273088 19 H 3.259617 4.606523 2.968359 4.123883 2.268275 20 H 2.135976 3.178406 3.822258 3.570177 3.237770 21 O 4.802759 4.351054 5.208793 5.264209 1.409239 22 O 5.588637 5.733889 4.895678 5.850006 1.216521 23 O 4.444492 3.438989 5.911550 5.114282 3.403973 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 C 2.303915 1.497447 0.000000 19 H 1.090506 2.087184 3.237752 0.000000 20 H 2.087211 1.090506 2.268276 2.348357 0.000000 21 O 2.356095 2.356096 1.409241 3.295858 3.295868 22 O 2.506930 3.504496 3.403968 2.989392 4.402076 23 O 3.504502 2.506935 1.216526 4.402068 2.989396 21 22 23 21 O 0.000000 22 O 2.241562 0.000000 23 O 2.241569 4.446412 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270196 0.754213 1.146805 2 6 0 -0.202437 -0.691592 1.224393 3 6 0 -1.038044 -1.453238 0.500033 4 6 0 -2.036786 -0.876270 -0.432643 5 6 0 -2.344965 0.594467 -0.200243 6 6 0 -1.260707 1.354968 0.467821 7 1 0 0.510843 1.327562 1.667076 8 1 0 0.557363 -1.129189 1.888204 9 1 0 -1.487303 -2.369581 0.911243 10 1 0 -1.646527 -1.014815 -1.479812 11 1 0 -2.584113 1.075776 -1.186771 12 1 0 -1.753949 2.262108 0.847850 13 1 0 -2.992477 -1.462847 -0.364329 14 1 0 -3.269125 0.685965 0.436631 15 6 0 1.285109 -1.074582 -0.274952 16 6 0 -0.015404 -0.715076 -0.924387 17 6 0 -0.105878 0.630139 -0.958400 18 6 0 1.132610 1.192660 -0.332249 19 1 0 -0.394971 -1.263522 -1.787138 20 1 0 -0.552522 1.078796 -1.846330 21 8 0 1.951505 0.118418 0.069465 22 8 0 1.845470 -2.119472 -0.002695 23 8 0 1.547146 2.315506 -0.114732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3338152 1.1052595 0.7571802 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 490.1598292079 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.211693258707 A.U. after 18 cycles Convg = 0.5617D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.17D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.77D-03 Max=4.87D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.74D-04 Max=9.62D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.90D-04 Max=2.67D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.37D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 58 RMS=9.16D-06 Max=1.00D-04 LinEq1: Iter= 6 NonCon= 27 RMS=2.52D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 0 RMS=6.33D-07 Max=8.44D-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 -- -1.66291 -1.46673 -1.44927 -1.36470 -1.24814 Alpha occ. eigenvalues -- -1.20946 -1.20614 -0.96277 -0.91382 -0.86857 Alpha occ. eigenvalues -- -0.82684 -0.82345 -0.69382 -0.67347 -0.66091 Alpha occ. eigenvalues -- -0.64452 -0.63291 -0.59719 -0.58694 -0.57863 Alpha occ. eigenvalues -- -0.55413 -0.54311 -0.54201 -0.53077 -0.51675 Alpha occ. eigenvalues -- -0.48291 -0.45653 -0.45514 -0.44806 -0.43061 Alpha occ. eigenvalues -- -0.42046 -0.41563 -0.36019 -0.33559 Alpha virt. eigenvalues -- -0.02833 -0.00872 0.00191 0.05926 0.06478 Alpha virt. eigenvalues -- 0.07216 0.09650 0.10287 0.11052 0.11458 Alpha virt. eigenvalues -- 0.11844 0.12672 0.13010 0.13710 0.14079 Alpha virt. eigenvalues -- 0.14233 0.14526 0.14761 0.15209 0.15517 Alpha virt. eigenvalues -- 0.15715 0.16228 0.17491 0.17728 0.18688 Alpha virt. eigenvalues -- 0.19911 0.23325 0.23517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207433 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.029584 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.176940 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.997693 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822028 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827106 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840015 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898563 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844407 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.919219 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.910323 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.669903 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.208123 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.242825 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.660535 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823183 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826148 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265666 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.277662 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.286183 Mulliken atomic charges: 1 1 C -0.205293 2 C -0.207433 3 C -0.029584 4 C -0.176940 5 C -0.162143 6 C 0.002307 7 H 0.177972 8 H 0.172894 9 H 0.159985 10 H 0.101437 11 H 0.100975 12 H 0.155593 13 H 0.080781 14 H 0.089677 15 C 0.330097 16 C -0.208123 17 C -0.242825 18 C 0.339465 19 H 0.176817 20 H 0.173852 21 O -0.265666 22 O -0.277662 23 O -0.286183 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027321 2 C -0.034539 3 C 0.130401 4 C 0.005278 5 C 0.028508 6 C 0.157900 15 C 0.330097 16 C -0.031306 17 C -0.068973 18 C 0.339465 21 O -0.265666 22 O -0.277662 23 O -0.286183 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.205293 2 C -0.207433 3 C -0.029584 4 C -0.176940 5 C -0.162143 6 C 0.002307 7 H 0.177972 8 H 0.172894 9 H 0.159985 10 H 0.101437 11 H 0.100975 12 H 0.155593 13 H 0.080781 14 H 0.089677 15 C 0.330097 16 C -0.208123 17 C -0.242825 18 C 0.339465 19 H 0.176817 20 H 0.173852 21 O -0.265666 22 O -0.277662 23 O -0.286183 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027321 2 C -0.034539 3 C 0.130401 4 C 0.005278 5 C 0.028508 6 C 0.157900 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.330097 16 C -0.031306 17 C -0.068973 18 C 0.339465 19 H 0.000000 20 H 0.000000 21 O -0.265666 22 O -0.277662 23 O -0.286183 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1584 Y= -0.1712 Z= -1.1445 Tot= 6.2662 N-N= 4.901598292079D+02 E-N=-8.810922072713D+02 KE=-4.767792879506D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.039 -3.069 110.534 7.922 -0.610 61.331 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 -0.079797275 -0.068216421 -0.107279736 2 6 -0.079386393 0.077906719 -0.093727213 3 6 0.059570636 -0.006272131 -0.034604269 4 6 0.066345214 0.014559105 -0.070816983 5 6 0.026078170 -0.009797739 -0.025407018 6 6 0.063322213 0.007726532 -0.036809773 7 1 -0.008658408 0.002886794 -0.018264514 8 1 -0.004433181 -0.000589639 -0.008987196 9 1 -0.012836873 -0.024887617 0.020328054 10 1 0.049279310 -0.000536184 -0.024187280 11 1 0.001930321 0.001150533 -0.002047808 12 1 -0.010977529 0.023591876 0.024766236 13 1 0.002787391 0.001016032 -0.001485498 14 1 0.002142358 -0.000914261 -0.001231119 15 6 -0.008915940 -0.008187339 0.053543262 16 6 -0.038288436 -0.111362673 0.108062605 17 6 0.009184106 0.109657120 0.095711287 18 6 -0.003586966 0.000444615 0.059584184 19 1 -0.010723179 -0.026715677 0.029406408 20 1 0.001753144 0.016464799 0.002016367 21 8 -0.009248395 -0.001214959 0.013792017 22 8 -0.007423200 -0.011415386 0.005971087 23 8 -0.008117087 0.014705902 0.011666899 ------------------------------------------------------------------- Cartesian Forces: Max 0.111362673 RMS 0.042948048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.299963452 RMS 0.067437145 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.30535 -0.06260 -0.02918 -0.00585 0.00749 Eigenvalues --- 0.01083 0.01541 0.01622 0.02045 0.02409 Eigenvalues --- 0.02629 0.03197 0.03658 0.03805 0.04099 Eigenvalues --- 0.04199 0.04811 0.05384 0.06654 0.07278 Eigenvalues --- 0.07673 0.08424 0.08861 0.09052 0.09498 Eigenvalues --- 0.10483 0.11201 0.12232 0.13553 0.14772 Eigenvalues --- 0.17301 0.18278 0.20955 0.21960 0.22737 Eigenvalues --- 0.26320 0.28414 0.31104 0.31671 0.31980 Eigenvalues --- 0.33166 0.34269 0.34727 0.35126 0.36414 Eigenvalues --- 0.36995 0.37630 0.38929 0.40141 0.41369 Eigenvalues --- 0.43266 0.45986 0.48081 0.51607 0.57343 Eigenvalues --- 0.69111 0.76835 0.89681 1.16278 1.18925 Eigenvalues --- 1.37501 2.23407 6.97477 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D31 D46 1 -0.26587 -0.24842 0.24339 0.20495 -0.20473 D13 D9 D48 D7 R16 1 -0.20239 0.19704 -0.19031 -0.17997 0.17834 RFO step: Lambda0=1.152718043D-02 Lambda=-2.41667318D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.09159499 RMS(Int)= 0.00463884 Iteration 2 RMS(Cart)= 0.00594879 RMS(Int)= 0.00160955 Iteration 3 RMS(Cart)= 0.00005655 RMS(Int)= 0.00160907 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00160907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 -0.04573 0.00000 -0.03784 -0.03734 2.70177 R2 2.53747 0.04457 0.00000 0.04380 0.04405 2.58152 R3 2.07821 -0.05059 0.00000 0.04079 0.04082 2.11903 R4 2.53747 0.07324 0.00000 0.01473 0.01526 2.55274 R5 2.07821 0.00499 0.00000 -0.00257 -0.00257 2.07564 R6 2.80308 0.02828 0.00000 0.02081 0.02090 2.82399 R7 2.07923 0.00543 0.00000 0.00162 0.00162 2.08084 R8 2.87341 -0.00987 0.00000 -0.01517 -0.01627 2.85714 R9 2.12799 0.11830 0.00000 0.04283 0.04305 2.17104 R10 2.12297 0.00232 0.00000 -0.00090 -0.00090 2.12207 R11 2.80310 -0.02184 0.00000 0.00289 0.00286 2.80596 R12 2.12297 0.00058 0.00000 0.00145 0.00145 2.12442 R13 2.12798 0.00165 0.00000 -0.00459 -0.00459 2.12339 R14 2.07922 0.00734 0.00000 0.00660 0.00660 2.08583 R15 3.96487 0.21168 0.00000 -0.01189 -0.01212 3.95275 R16 2.48029 0.22516 0.00000 0.05976 0.05988 2.54017 R17 2.82976 0.05030 0.00000 -0.02878 -0.02858 2.80118 R18 2.66308 0.01570 0.00000 0.00429 0.00423 2.66730 R19 2.29889 0.01377 0.00000 0.00317 0.00317 2.30206 R20 2.54864 0.15701 0.00000 0.03881 0.03901 2.58765 R21 2.06076 0.06531 0.00000 0.02459 0.02446 2.08522 R22 2.82976 0.05629 0.00000 0.00898 0.00886 2.83863 R23 2.06076 0.00950 0.00000 0.00900 0.00900 2.06976 R24 2.66308 -0.00205 0.00000 -0.00496 -0.00521 2.65787 R25 2.29890 0.01811 0.00000 0.00117 0.00117 2.30007 A1 2.10345 0.02466 0.00000 -0.00519 -0.00617 2.09727 A2 2.05049 0.00961 0.00000 0.14980 0.14776 2.19825 A3 2.12923 -0.03385 0.00000 -0.14406 -0.14461 1.98461 A4 2.10345 -0.03124 0.00000 -0.02507 -0.02513 2.07831 A5 2.05049 0.01436 0.00000 0.02416 0.02388 2.07437 A6 2.12923 0.01642 0.00000 0.00065 0.00012 2.12935 A7 2.13834 -0.02173 0.00000 0.01147 0.01099 2.14934 A8 2.12337 0.02484 0.00000 -0.00166 -0.00214 2.12123 A9 1.85877 0.01248 0.00000 0.01795 0.01827 1.87704 A10 2.00049 0.03337 0.00000 0.02066 0.01998 2.02047 A11 1.87917 0.05235 0.00000 0.03978 0.04003 1.91920 A12 1.90864 -0.01494 0.00000 -0.01799 -0.01777 1.89087 A13 1.90855 -0.10953 0.00000 -0.07299 -0.07203 1.83652 A14 1.90003 -0.00730 0.00000 0.00453 0.00461 1.90464 A15 1.86202 0.04794 0.00000 0.02686 0.02610 1.88812 A16 2.00049 -0.03703 0.00000 -0.06343 -0.06349 1.93700 A17 1.90004 -0.00273 0.00000 -0.00830 -0.00826 1.89178 A18 1.90855 0.02307 0.00000 0.04287 0.04252 1.95107 A19 1.90863 -0.00825 0.00000 0.00435 0.00333 1.91196 A20 1.87917 0.03300 0.00000 0.03637 0.03665 1.91582 A21 1.86203 -0.00585 0.00000 -0.00797 -0.00806 1.85397 A22 2.13833 0.01290 0.00000 0.03726 0.03571 2.17404 A23 2.12339 -0.02351 0.00000 -0.05477 -0.05297 2.07042 A24 1.82407 0.03702 0.00000 0.00069 -0.00061 1.82347 A25 2.17916 0.25459 0.00000 0.02422 0.02532 2.20448 A26 1.88961 0.03854 0.00000 0.00465 0.00495 1.89456 A27 2.35085 -0.01627 0.00000 0.00849 0.00831 2.35916 A28 2.04272 -0.02227 0.00000 -0.01313 -0.01330 2.02943 A29 1.88458 -0.06627 0.00000 0.00461 0.00370 1.88828 A30 2.12312 -0.05629 0.00000 -0.02414 -0.02757 2.09555 A31 2.04692 0.14454 0.00000 0.08480 0.08435 2.13127 A32 1.88458 0.01225 0.00000 -0.01487 -0.01446 1.87012 A33 2.04696 0.01473 0.00000 0.00060 0.00010 2.04705 A34 2.12312 0.00624 0.00000 -0.00106 -0.00085 2.12227 A35 1.88961 -0.00581 0.00000 0.00203 0.00190 1.89151 A36 2.35085 0.00533 0.00000 -0.00558 -0.00556 2.34529 A37 2.04273 0.00049 0.00000 0.00355 0.00358 2.04630 A38 1.62217 0.29996 0.00000 0.01484 0.01571 1.63788 A39 1.87640 0.02129 0.00000 0.00358 0.00345 1.87985 D1 0.12926 0.06388 0.00000 -0.02683 -0.02605 0.10321 D2 -3.01924 -0.00867 0.00000 -0.06852 -0.06973 -3.08897 D3 -3.01921 0.13089 0.00000 0.06261 0.07008 -2.94913 D4 0.11548 0.05834 0.00000 0.02092 0.02640 0.14188 D5 0.02903 -0.02943 0.00000 0.08600 0.08611 0.11514 D6 2.43626 0.02763 0.00000 0.05846 0.05617 2.49243 D7 -3.10537 -0.09971 0.00000 -0.00877 0.00002 -3.10534 D8 -0.69813 -0.04265 0.00000 -0.03631 -0.02992 -0.72805 D9 0.02902 -0.04325 0.00000 -0.00649 -0.00525 0.02377 D10 -2.45068 -0.07623 0.00000 -0.06338 -0.06351 -2.51419 D11 -3.10535 0.03267 0.00000 0.03703 0.03977 -3.06558 D12 0.69813 -0.00032 0.00000 -0.01986 -0.01848 0.67965 D13 -0.31477 -0.01738 0.00000 -0.02757 -0.02901 -0.34378 D14 1.81289 -0.09722 0.00000 -0.07821 -0.07888 1.73400 D15 -2.45357 -0.02002 0.00000 -0.03432 -0.03538 -2.48894 D16 2.24971 0.01775 0.00000 0.01584 0.01594 2.26564 D17 -1.90582 -0.06209 0.00000 -0.03480 -0.03394 -1.93976 D18 0.11091 0.01511 0.00000 0.00909 0.00957 0.12048 D19 0.43503 0.04510 0.00000 0.06163 0.05984 0.49487 D20 2.57847 0.00625 0.00000 0.01643 0.01674 2.59521 D21 -1.67653 0.01051 0.00000 0.02600 0.02612 -1.65041 D22 -1.67653 0.03605 0.00000 0.05035 0.04880 -1.62774 D23 0.46690 -0.00280 0.00000 0.00515 0.00570 0.47260 D24 2.49509 0.00145 0.00000 0.01472 0.01508 2.51017 D25 2.57848 0.04345 0.00000 0.05612 0.05428 2.63276 D26 -1.56127 0.00460 0.00000 0.01092 0.01118 -1.55009 D27 0.46691 0.00885 0.00000 0.02048 0.02057 0.48748 D28 -0.32084 0.04676 0.00000 0.00522 0.00633 -0.31451 D29 1.86289 0.05252 0.00000 0.01030 0.00983 1.87272 D30 -2.36809 0.01326 0.00000 -0.00758 -0.00836 -2.37645 D31 -0.31478 -0.02080 0.00000 -0.10044 -0.09864 -0.41341 D32 -2.82634 -0.04933 0.00000 -0.05344 -0.05051 -2.87684 D33 -2.45357 0.01537 0.00000 -0.04794 -0.04816 -2.50174 D34 1.31805 -0.01316 0.00000 -0.00094 -0.00003 1.31802 D35 1.81287 0.00870 0.00000 -0.06049 -0.06079 1.75208 D36 -0.69869 -0.01983 0.00000 -0.01349 -0.01266 -0.71135 D37 -0.53185 0.23766 0.00000 -0.13180 -0.13282 -0.66467 D38 -0.00001 0.03310 0.00000 -0.02551 -0.02566 -0.02567 D39 2.44341 0.12099 0.00000 0.09558 0.09307 2.53648 D40 -3.14155 -0.02058 0.00000 -0.03625 -0.03544 3.10619 D41 -0.69813 0.06731 0.00000 0.08484 0.08328 -0.61485 D42 0.00003 0.00554 0.00000 0.01093 0.01086 0.01089 D43 3.14159 0.04838 0.00000 0.01951 0.01856 -3.12304 D44 -0.00002 -0.05547 0.00000 0.02841 0.02866 0.02863 D45 2.47832 -0.01242 0.00000 0.00876 0.00969 2.48801 D46 -2.47832 -0.05196 0.00000 -0.03855 -0.04088 -2.51920 D47 0.00003 -0.00891 0.00000 -0.05820 -0.05985 -0.05982 D48 2.63925 0.00558 0.00000 -0.04958 -0.04996 2.58929 D49 -1.26100 0.01382 0.00000 0.04717 0.04738 -1.21362 D50 0.00004 0.06048 0.00000 -0.02241 -0.02264 -0.02260 D51 -3.14156 0.01593 0.00000 -0.00746 -0.00723 3.13439 D52 -2.44345 0.01110 0.00000 -0.00212 -0.00275 -2.44620 D53 0.69813 -0.03344 0.00000 0.01283 0.01266 0.71080 D54 -0.00005 -0.03851 0.00000 0.00595 0.00647 0.00642 D55 3.14156 -0.00295 0.00000 -0.00599 -0.00592 3.13563 Item Value Threshold Converged? Maximum Force 0.299963 0.000450 NO RMS Force 0.067437 0.000300 NO Maximum Displacement 0.292124 0.001800 NO RMS Displacement 0.094010 0.001200 NO Predicted change in Energy=-9.144182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208840 0.618281 -0.939328 2 6 0 -1.190227 -0.796529 -1.144375 3 6 0 -0.005994 -1.446307 -1.131130 4 6 0 1.298841 -0.761908 -0.881725 5 6 0 1.307890 0.734505 -1.097619 6 6 0 -0.036883 1.314993 -0.853916 7 1 0 -2.120343 1.244817 -0.754859 8 1 0 -2.144521 -1.327964 -1.259865 9 1 0 0.189455 -2.301057 -1.797236 10 1 0 1.617091 -0.910855 0.212086 11 1 0 2.049161 1.191009 -0.386327 12 1 0 0.012712 2.323180 -1.300473 13 1 0 2.076674 -1.233405 -1.540272 14 1 0 1.656891 1.004706 -2.130954 15 6 0 -1.421091 -1.161872 1.122751 16 6 0 -0.038046 -0.691110 0.872066 17 6 0 -0.040224 0.677861 0.903157 18 6 0 -1.443142 1.111499 1.219693 19 1 0 0.821120 -1.284573 1.228768 20 1 0 0.828158 1.171298 1.352652 21 8 0 -2.246059 -0.037131 1.338735 22 8 0 -1.968234 -2.249225 1.170787 23 8 0 -1.987504 2.189801 1.369280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429713 0.000000 3 C 2.397113 1.350849 0.000000 4 C 2.862989 2.503127 1.494390 0.000000 5 C 2.524380 2.930331 2.546243 1.511933 0.000000 6 C 1.366084 2.423447 2.775353 2.469505 1.484848 7 H 1.121345 2.276825 3.442993 3.966593 3.482913 8 H 2.183143 1.098380 2.145665 3.510008 4.024828 9 H 3.348697 2.143211 1.101134 2.106627 3.309833 10 H 3.413194 3.119950 2.173785 1.148865 2.125592 11 H 3.353863 3.875381 3.425468 2.149949 1.124195 12 H 2.128214 3.347239 3.773335 3.368567 2.059739 13 H 3.818963 3.319674 2.133127 1.122950 2.158620 14 H 3.127572 3.510536 3.126067 2.193102 1.123651 15 C 2.732428 2.307950 2.676450 3.402342 3.996701 16 C 2.523175 2.324794 2.141062 2.206369 2.779133 17 C 2.182650 2.772854 2.941358 2.655529 2.413239 18 C 2.227001 3.048501 3.759540 3.929896 3.616661 19 H 3.527355 3.148891 2.505872 2.226113 3.118605 20 H 3.115824 3.765816 3.703626 2.991868 2.534711 21 O 2.587462 2.803088 3.619931 4.245240 4.377419 22 O 3.640310 2.841759 3.129518 4.135058 4.978082 23 O 2.899253 3.984003 4.837326 4.957790 4.366131 6 7 8 9 10 6 C 0.000000 7 H 2.086993 0.000000 8 H 3.404725 2.621987 0.000000 9 H 3.743916 4.358319 2.585174 0.000000 10 H 2.970924 4.421574 4.060831 2.829873 0.000000 11 H 2.141400 4.186105 4.969433 4.200440 2.227692 12 H 1.103772 2.451629 4.241008 4.654200 3.914185 13 H 3.381205 4.936943 4.231555 2.183462 1.840113 14 H 2.143823 4.027255 4.544324 3.632190 3.026680 15 C 3.458049 3.131537 2.495555 3.523908 3.181646 16 C 2.646407 3.275768 3.063976 3.125518 1.795366 17 C 1.869024 2.719807 3.623543 4.027261 2.397559 18 C 2.513728 2.091705 3.548397 4.838675 3.803973 19 H 3.439693 4.357154 3.871719 3.254066 1.344201 20 H 2.374424 3.625006 4.680639 4.731490 2.501733 21 O 3.393585 2.458116 2.903322 4.570712 4.117846 22 O 4.531357 3.992440 2.605354 3.669805 3.945238 23 O 3.084284 2.328650 4.394511 5.910481 4.893493 11 12 13 14 15 11 H 0.000000 12 H 2.502918 0.000000 13 H 2.685169 4.119070 0.000000 14 H 1.797862 2.265259 2.352501 0.000000 15 C 4.456009 4.480334 4.396722 4.975402 0.000000 16 C 3.079344 3.715972 3.253537 3.842751 1.482320 17 C 2.508310 2.750610 3.755601 3.491826 2.310765 18 C 3.844711 3.152605 5.050256 4.566010 2.275544 19 H 3.200800 4.479560 3.040825 4.150547 2.248067 20 H 2.124921 3.005138 3.963635 3.584699 3.248947 21 O 4.788850 4.199825 5.329707 5.325146 1.411476 22 O 5.513554 5.562208 4.974235 5.884819 1.218200 23 O 4.513802 3.338598 6.058166 5.190154 3.408125 16 17 18 19 20 16 C 0.000000 17 C 1.369326 0.000000 18 C 2.311826 1.502137 0.000000 19 H 1.103450 2.167737 3.296684 0.000000 20 H 2.109464 1.095269 2.275974 2.459004 0.000000 21 O 2.349636 2.359375 1.406484 3.312973 3.303226 22 O 2.498516 3.515208 3.401850 2.952019 4.421862 23 O 3.513866 2.509010 1.217145 4.469831 2.994257 21 22 23 21 O 0.000000 22 O 2.235789 0.000000 23 O 2.242100 4.443504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195401 -0.597472 1.226644 2 6 0 0.476415 0.803245 1.282351 3 6 0 1.438101 1.312261 0.481816 4 6 0 2.213460 0.484965 -0.491633 5 6 0 2.213177 -1.004948 -0.234532 6 6 0 0.971933 -1.423607 0.464618 7 1 0 -0.680665 -1.112520 1.700614 8 1 0 -0.130172 1.439766 1.940630 9 1 0 2.093478 2.130875 0.817743 10 1 0 1.776827 0.609091 -1.547017 11 1 0 2.285273 -1.535469 -1.223048 12 1 0 1.196353 -2.435975 0.842851 13 1 0 3.273309 0.855851 -0.505064 14 1 0 3.110971 -1.325731 0.360158 15 6 0 -1.105462 1.219431 -0.345865 16 6 0 0.068125 0.589429 -0.996300 17 6 0 -0.085365 -0.769700 -0.931010 18 6 0 -1.403264 -1.034936 -0.260779 19 1 0 0.557111 1.084032 -1.852957 20 1 0 0.246875 -1.354642 -1.795343 21 8 0 -1.983305 0.199929 0.081065 22 8 0 -1.450321 2.363107 -0.106933 23 8 0 -2.019435 -2.041448 0.037063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3185915 1.0473461 0.7381415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 485.5949445296 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.124209874836 A.U. after 21 cycles Convg = 0.6321D-08 -V/T = 1.0026 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 -0.061916092 -0.032579908 -0.085738798 2 6 -0.047364935 0.050743382 -0.038153083 3 6 0.047961030 0.007870213 -0.032923045 4 6 0.046100894 -0.000948289 -0.040125169 5 6 0.014400391 -0.009316022 -0.020171252 6 6 0.048695773 0.011989057 -0.018072091 7 1 -0.004642881 -0.014766133 -0.022298293 8 1 -0.002896253 -0.000930794 -0.004735490 9 1 -0.011336289 -0.022557608 0.019000829 10 1 0.034915858 -0.006212422 -0.034916209 11 1 0.002167975 0.002107018 -0.002673517 12 1 -0.010707910 0.017765320 0.023850996 13 1 0.002714035 0.000188781 0.000745341 14 1 -0.000310513 -0.001998870 -0.001356486 15 6 -0.002797981 -0.005017064 0.025794676 16 6 -0.026396397 -0.077527175 0.097494780 17 6 0.009770203 0.074995562 0.049664842 18 6 -0.003540711 0.001265050 0.045150847 19 1 -0.017001720 -0.012239071 0.019257147 20 1 0.000076454 0.013204306 0.000946397 21 8 -0.006338365 0.001978838 0.007725982 22 8 -0.005915634 -0.007953709 0.004399400 23 8 -0.005636931 0.009939538 0.007132194 ------------------------------------------------------------------- Cartesian Forces: Max 0.097494780 RMS 0.030230025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.189390609 RMS 0.042637852 Search for a saddle point. Step number 2 out of a maximum of 129 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 --- -0.30712 -0.04287 -0.02544 -0.00157 0.00759 Eigenvalues --- 0.01280 0.01542 0.01724 0.02153 0.02453 Eigenvalues --- 0.02748 0.03183 0.03713 0.03848 0.04113 Eigenvalues --- 0.04394 0.04935 0.05486 0.06992 0.07270 Eigenvalues --- 0.07719 0.08476 0.08810 0.09036 0.09471 Eigenvalues --- 0.10474 0.11192 0.12217 0.13744 0.14966 Eigenvalues --- 0.17356 0.18250 0.21011 0.22128 0.23794 Eigenvalues --- 0.26321 0.28521 0.31131 0.31679 0.32002 Eigenvalues --- 0.33195 0.34333 0.34752 0.35132 0.36442 Eigenvalues --- 0.37001 0.37621 0.38932 0.40171 0.41370 Eigenvalues --- 0.43299 0.45978 0.48084 0.51780 0.58663 Eigenvalues --- 0.69179 0.76793 0.89725 1.16427 1.18946 Eigenvalues --- 1.37743 2.23305 6.97288 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D31 D46 1 -0.26560 -0.25470 0.24235 0.20906 -0.20577 D7 D13 D48 D9 R2 1 -0.19829 -0.19788 -0.19034 0.18908 -0.17755 RFO step: Lambda0=3.391800007D-03 Lambda=-1.28751813D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04953548 RMS(Int)= 0.00446803 Iteration 2 RMS(Cart)= 0.01120582 RMS(Int)= 0.00018446 Iteration 3 RMS(Cart)= 0.00007456 RMS(Int)= 0.00018014 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70177 -0.02829 0.00000 -0.02038 -0.02042 2.68135 R2 2.58152 0.03522 0.00000 0.02965 0.02953 2.61106 R3 2.11903 -0.02764 0.00000 0.00185 0.00184 2.12087 R4 2.55274 0.05000 0.00000 0.01323 0.01330 2.56604 R5 2.07564 0.00346 0.00000 0.00073 0.00073 2.07636 R6 2.82399 0.01331 0.00000 -0.00062 -0.00051 2.82347 R7 2.08084 0.00400 0.00000 0.00297 0.00297 2.08381 R8 2.85714 -0.00209 0.00000 -0.00549 -0.00553 2.85161 R9 2.17104 0.07123 0.00000 -0.01198 -0.01207 2.15897 R10 2.12207 0.00136 0.00000 0.00595 0.00595 2.12802 R11 2.80596 -0.00714 0.00000 0.00584 0.00580 2.81176 R12 2.12442 0.00059 0.00000 0.00032 0.00032 2.12474 R13 2.12339 0.00067 0.00000 -0.00068 -0.00068 2.12271 R14 2.08583 0.00610 0.00000 0.00453 0.00453 2.09036 R15 3.95275 0.13584 0.00000 0.09272 0.09281 4.04556 R16 2.54017 0.15605 0.00000 0.25146 0.25141 2.79158 R17 2.80118 0.02929 0.00000 -0.01260 -0.01261 2.78857 R18 2.66730 0.01183 0.00000 0.00367 0.00367 2.67097 R19 2.30206 0.00993 0.00000 0.00271 0.00271 2.30477 R20 2.58765 0.10469 0.00000 0.02974 0.02973 2.61738 R21 2.08522 0.04092 0.00000 -0.02424 -0.02419 2.06103 R22 2.83863 0.03321 0.00000 0.00375 0.00376 2.84239 R23 2.06976 0.00640 0.00000 0.00385 0.00385 2.07360 R24 2.65787 -0.00166 0.00000 -0.00207 -0.00207 2.65580 R25 2.30007 0.01220 0.00000 0.00209 0.00209 2.30216 A1 2.09727 0.01322 0.00000 -0.01093 -0.01111 2.08616 A2 2.19825 0.00536 0.00000 0.05773 0.05781 2.25606 A3 1.98461 -0.02191 0.00000 -0.04733 -0.04724 1.93737 A4 2.07831 -0.01660 0.00000 -0.00167 -0.00174 2.07657 A5 2.07437 0.00765 0.00000 0.00869 0.00867 2.08304 A6 2.12935 0.00679 0.00000 -0.00792 -0.00799 2.12136 A7 2.14934 -0.01170 0.00000 0.00879 0.00877 2.15811 A8 2.12123 0.01157 0.00000 -0.02048 -0.02103 2.10021 A9 1.87704 0.01136 0.00000 0.02927 0.02928 1.90632 A10 2.02047 0.01771 0.00000 0.00207 0.00196 2.02243 A11 1.91920 0.03123 0.00000 0.04531 0.04528 1.96447 A12 1.89087 -0.00809 0.00000 -0.02531 -0.02511 1.86577 A13 1.83652 -0.06478 0.00000 -0.00527 -0.00600 1.83052 A14 1.90464 -0.00283 0.00000 0.00989 0.00986 1.91450 A15 1.88812 0.02769 0.00000 -0.02826 -0.02783 1.86029 A16 1.93700 -0.02074 0.00000 -0.01458 -0.01475 1.92225 A17 1.89178 -0.00369 0.00000 -0.00630 -0.00624 1.88555 A18 1.95107 0.01466 0.00000 0.01512 0.01519 1.96626 A19 1.91196 -0.00776 0.00000 0.00749 0.00737 1.91933 A20 1.91582 0.02083 0.00000 0.00254 0.00273 1.91855 A21 1.85397 -0.00327 0.00000 -0.00383 -0.00384 1.85013 A22 2.17404 0.00495 0.00000 0.00982 0.00959 2.18363 A23 2.07042 -0.01596 0.00000 -0.02730 -0.02720 2.04322 A24 1.82347 0.02693 0.00000 0.01675 0.01684 1.84031 A25 2.20448 0.15657 0.00000 -0.01979 -0.02030 2.18418 A26 1.89456 0.02315 0.00000 0.00343 0.00340 1.89796 A27 2.35916 -0.00867 0.00000 0.00288 0.00288 2.36204 A28 2.02943 -0.01472 0.00000 -0.00625 -0.00625 2.02318 A29 1.88828 -0.04025 0.00000 -0.00089 -0.00095 1.88733 A30 2.09555 -0.03538 0.00000 -0.01290 -0.01288 2.08267 A31 2.13127 0.09149 0.00000 0.00966 0.00972 2.14099 A32 1.87012 0.00598 0.00000 -0.00742 -0.00743 1.86270 A33 2.04705 0.01160 0.00000 0.01283 0.01284 2.05989 A34 2.12227 0.00403 0.00000 -0.00629 -0.00625 2.11602 A35 1.89151 -0.00225 0.00000 0.00184 0.00183 1.89333 A36 2.34529 0.00307 0.00000 -0.00042 -0.00043 2.34485 A37 2.04630 -0.00053 0.00000 -0.00153 -0.00154 2.04476 A38 1.63788 0.18939 0.00000 0.00418 0.00380 1.64168 A39 1.87985 0.01435 0.00000 0.00258 0.00257 1.88242 D1 0.10321 0.03538 0.00000 -0.02130 -0.02103 0.08218 D2 -3.08897 -0.01159 0.00000 -0.04110 -0.04090 -3.12987 D3 -2.94913 0.08513 0.00000 -0.01092 -0.01057 -2.95969 D4 0.14188 0.03816 0.00000 -0.03072 -0.03044 0.11144 D5 0.11514 -0.01229 0.00000 0.04643 0.04636 0.16150 D6 2.49243 0.02231 0.00000 0.05092 0.05068 2.54312 D7 -3.10534 -0.05517 0.00000 0.04221 0.04259 -3.06275 D8 -0.72805 -0.02057 0.00000 0.04670 0.04692 -0.68114 D9 0.02377 -0.02608 0.00000 -0.00565 -0.00545 0.01832 D10 -2.51419 -0.05269 0.00000 -0.05058 -0.05007 -2.56426 D11 -3.06558 0.02243 0.00000 0.01430 0.01437 -3.05121 D12 0.67965 -0.00418 0.00000 -0.03064 -0.03025 0.64940 D13 -0.34378 -0.01036 0.00000 0.00658 0.00643 -0.33735 D14 1.73400 -0.05918 0.00000 0.03528 0.03526 1.76927 D15 -2.48894 -0.01277 0.00000 0.01208 0.01176 -2.47718 D16 2.26564 0.01443 0.00000 0.03210 0.03248 2.29813 D17 -1.93976 -0.03439 0.00000 0.06080 0.06132 -1.87844 D18 0.12048 0.01202 0.00000 0.03760 0.03782 0.15830 D19 0.49487 0.02838 0.00000 0.00843 0.00838 0.50325 D20 2.59521 0.00381 0.00000 0.00475 0.00467 2.59988 D21 -1.65041 0.00597 0.00000 0.00488 0.00481 -1.64561 D22 -1.62774 0.02536 0.00000 -0.04653 -0.04634 -1.67407 D23 0.47260 0.00080 0.00000 -0.05021 -0.05005 0.42255 D24 2.51017 0.00295 0.00000 -0.05008 -0.04992 2.46025 D25 2.63276 0.02815 0.00000 -0.01572 -0.01562 2.61715 D26 -1.55009 0.00359 0.00000 -0.01940 -0.01933 -1.56942 D27 0.48748 0.00575 0.00000 -0.01927 -0.01919 0.46829 D28 -0.31451 0.03188 0.00000 -0.15303 -0.15328 -0.46779 D29 1.87272 0.03056 0.00000 -0.12709 -0.12703 1.74570 D30 -2.37645 0.00767 0.00000 -0.13159 -0.13135 -2.50780 D31 -0.41341 -0.01608 0.00000 -0.03881 -0.03883 -0.45224 D32 -2.87684 -0.03253 0.00000 -0.02710 -0.02713 -2.90398 D33 -2.50174 0.00649 0.00000 -0.02668 -0.02660 -2.52833 D34 1.31802 -0.00997 0.00000 -0.01497 -0.01490 1.30311 D35 1.75208 0.00296 0.00000 -0.02783 -0.02781 1.72427 D36 -0.71135 -0.01349 0.00000 -0.01612 -0.01611 -0.72746 D37 -0.66467 0.14600 0.00000 0.11627 0.11665 -0.54802 D38 -0.02567 0.01873 0.00000 -0.01423 -0.01424 -0.03991 D39 2.53648 0.07557 0.00000 -0.01660 -0.01647 2.52001 D40 3.10619 -0.01366 0.00000 -0.00606 -0.00609 3.10010 D41 -0.61485 0.04318 0.00000 -0.00843 -0.00832 -0.62317 D42 0.01089 0.00453 0.00000 0.00794 0.00800 0.01890 D43 -3.12304 0.03000 0.00000 0.00148 0.00159 -3.12146 D44 0.02863 -0.03211 0.00000 0.01413 0.01412 0.04275 D45 2.48801 -0.00549 0.00000 0.00967 0.00966 2.49767 D46 -2.51920 -0.03815 0.00000 0.02571 0.02568 -2.49352 D47 -0.05982 -0.01153 0.00000 0.02125 0.02122 -0.03860 D48 2.58929 0.00057 0.00000 -0.08486 -0.08483 2.50446 D49 -1.21362 0.01318 0.00000 -0.09262 -0.09258 -1.30620 D50 -0.02260 0.03496 0.00000 -0.00958 -0.00954 -0.03213 D51 3.13439 0.01009 0.00000 -0.00003 0.00002 3.13441 D52 -2.44620 0.00328 0.00000 -0.01394 -0.01396 -2.46015 D53 0.71080 -0.02159 0.00000 -0.00439 -0.00440 0.70639 D54 0.00642 -0.02311 0.00000 0.00083 0.00087 0.00729 D55 3.13563 -0.00308 0.00000 -0.00685 -0.00681 3.12883 Item Value Threshold Converged? Maximum Force 0.189391 0.000450 NO RMS Force 0.042638 0.000300 NO Maximum Displacement 0.170923 0.001800 NO RMS Displacement 0.052904 0.001200 NO Predicted change in Energy=-4.985860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227146 0.572947 -0.971314 2 6 0 -1.192357 -0.824930 -1.212208 3 6 0 0.005056 -1.465156 -1.199116 4 6 0 1.305266 -0.783687 -0.920828 5 6 0 1.313128 0.715469 -1.092780 6 6 0 -0.042210 1.268714 -0.826536 7 1 0 -2.110525 1.240086 -0.786472 8 1 0 -2.136107 -1.373394 -1.337930 9 1 0 0.182187 -2.328557 -1.861777 10 1 0 1.671909 -0.958457 0.147012 11 1 0 2.053415 1.145551 -0.363946 12 1 0 -0.017472 2.305988 -1.210024 13 1 0 2.070955 -1.247986 -1.603650 14 1 0 1.662422 1.032271 -2.112296 15 6 0 -1.410967 -1.129244 1.156813 16 6 0 -0.031787 -0.657862 0.926150 17 6 0 -0.041316 0.727082 0.941307 18 6 0 -1.452600 1.146891 1.248610 19 1 0 0.804318 -1.245062 1.307782 20 1 0 0.816550 1.243661 1.389958 21 8 0 -2.245607 -0.007611 1.364321 22 8 0 -1.959241 -2.217687 1.203629 23 8 0 -2.010983 2.220987 1.385190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418909 0.000000 3 C 2.392506 1.357888 0.000000 4 C 2.873346 2.514900 1.494118 0.000000 5 C 2.547167 2.943560 2.545090 1.509006 0.000000 6 C 1.381711 2.419695 2.759546 2.457016 1.487920 7 H 1.122319 2.299691 3.458945 3.972573 3.477132 8 H 2.179188 1.098764 2.147620 3.516358 4.039885 9 H 3.346322 2.138272 1.102704 2.129158 3.337136 10 H 3.464156 3.173221 2.201637 1.142477 2.113725 11 H 3.385093 3.890678 3.421852 2.142849 1.124364 12 H 2.126905 3.344100 3.771227 3.373331 2.077015 13 H 3.820094 3.313821 2.116305 1.126100 2.165744 14 H 3.140450 3.522658 3.133353 2.201105 1.123291 15 C 2.731331 2.398469 2.769181 3.437138 3.985514 16 C 2.558152 2.438730 2.273728 2.283609 2.787636 17 C 2.255674 2.893313 3.064225 2.750137 2.443801 18 C 2.303975 3.164084 3.865090 4.004924 3.649313 19 H 3.553348 3.242464 2.640417 2.330347 3.140902 20 H 3.194081 3.884075 3.833995 3.112670 2.586420 21 O 2.613331 2.901007 3.709600 4.293355 4.384607 22 O 3.613029 2.892084 3.193423 4.150503 4.958356 23 O 2.980528 4.085858 4.932617 5.034212 4.410968 6 7 8 9 10 6 C 0.000000 7 H 2.068901 0.000000 8 H 3.409789 2.671150 0.000000 9 H 3.749991 4.375846 2.561492 0.000000 10 H 2.974271 4.473454 4.108311 2.851611 0.000000 11 H 2.149605 4.186390 4.984558 4.220713 2.198516 12 H 1.106170 2.386716 4.247685 4.684405 3.918182 13 H 3.376855 4.933869 4.217310 2.191280 1.818759 14 H 2.148221 4.004513 4.562421 3.680899 3.011239 15 C 3.399613 3.143161 2.609441 3.617787 3.248537 16 C 2.604556 3.294910 3.172729 3.257230 1.897365 17 C 1.848954 2.744088 3.740999 4.152610 2.531222 18 C 2.512026 2.140820 3.675487 4.942244 3.925374 19 H 3.404554 4.365567 3.957571 3.406922 1.477242 20 H 2.377171 3.647551 4.796721 4.872057 2.669434 21 O 3.359139 2.490161 3.029771 4.657111 4.211043 22 O 4.466718 3.992441 2.683959 3.740952 3.985894 23 O 3.110406 2.384993 4.511166 6.004261 5.020522 11 12 13 14 15 11 H 0.000000 12 H 2.520126 0.000000 13 H 2.695588 4.140918 0.000000 14 H 1.795114 2.293141 2.371748 0.000000 15 C 4.414673 4.398245 4.445002 4.980456 0.000000 16 C 3.043799 3.653471 3.342104 3.867693 1.475650 17 C 2.503337 2.668658 3.852193 3.510036 2.316966 18 C 3.859078 3.073757 5.127014 4.583906 2.278365 19 H 3.173318 4.429971 3.175030 4.197561 2.223442 20 H 2.148404 2.929853 4.091886 3.609151 3.262953 21 O 4.774754 4.116379 5.383316 5.333002 1.413416 22 O 5.465351 5.482684 5.006358 5.888466 1.219633 23 O 4.553611 3.273599 6.134262 5.209545 3.411191 16 17 18 19 20 16 C 0.000000 17 C 1.385060 0.000000 18 C 2.319444 1.504127 0.000000 19 H 1.090651 2.176868 3.289167 0.000000 20 H 2.133209 1.097304 2.275607 2.490109 0.000000 21 O 2.348578 2.361697 1.405390 3.291888 3.308042 22 O 2.495020 3.524048 3.402806 2.931571 4.440795 23 O 3.523593 2.511647 1.218249 4.466029 2.991677 21 22 23 21 O 0.000000 22 O 2.234338 0.000000 23 O 2.241012 4.442688 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191902 -0.538940 1.268313 2 6 0 0.608075 0.816823 1.313148 3 6 0 1.598457 1.228857 0.480543 4 6 0 2.272168 0.336092 -0.510150 5 6 0 2.137555 -1.145847 -0.259482 6 6 0 0.863683 -1.430941 0.454575 7 1 0 -0.697134 -1.025359 1.750610 8 1 0 0.078807 1.521202 1.969660 9 1 0 2.303468 2.014398 0.799667 10 1 0 1.884340 0.490184 -1.573682 11 1 0 2.145459 -1.669313 -1.254528 12 1 0 0.955854 -2.471946 0.817104 13 1 0 3.361375 0.621783 -0.520622 14 1 0 3.003287 -1.567260 0.319052 15 6 0 -1.034596 1.264162 -0.376283 16 6 0 0.062076 0.540069 -1.047509 17 6 0 -0.187238 -0.817935 -0.937698 18 6 0 -1.506900 -0.959910 -0.230073 19 1 0 0.536415 0.982544 -1.924285 20 1 0 0.074750 -1.460578 -1.787668 21 8 0 -1.978270 0.323482 0.095249 22 8 0 -1.290341 2.435059 -0.150231 23 8 0 -2.191103 -1.907321 0.114032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3095787 1.0143031 0.7291265 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 482.9058298903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.766582114488E-01 A.U. after 16 cycles Convg = 0.9709D-08 -V/T = 1.0016 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 -0.038431250 -0.013797257 -0.065502475 2 6 -0.032790342 0.034941721 -0.015712140 3 6 0.036838297 0.014025284 -0.022347151 4 6 0.037038005 -0.008746691 -0.032067156 5 6 0.007911431 -0.007068040 -0.016481627 6 6 0.037940404 0.013557988 -0.009045814 7 1 -0.006316284 -0.018875200 -0.020339598 8 1 -0.002310562 -0.000702456 -0.004345406 9 1 -0.009050320 -0.019613530 0.018610962 10 1 0.020952729 -0.008726656 -0.027703304 11 1 0.001496446 0.002841801 -0.002435727 12 1 -0.009030462 0.013193609 0.021446648 13 1 0.002833216 0.001823750 0.000358236 14 1 -0.000869633 -0.002766859 -0.001399742 15 6 -0.001713840 -0.004845113 0.015799330 16 6 -0.024757896 -0.051703931 0.074911657 17 6 0.005440554 0.051703091 0.027129774 18 6 -0.003585420 0.000662491 0.034795510 19 1 -0.006970538 -0.011243732 0.011824570 20 1 -0.000763684 0.010674731 -0.001190938 21 8 -0.005038443 0.003373323 0.005235252 22 8 -0.004902422 -0.005626528 0.003274701 23 8 -0.003919985 0.006918203 0.005184438 ------------------------------------------------------------------- Cartesian Forces: Max 0.074911657 RMS 0.021965797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136363432 RMS 0.030122422 Search for a saddle point. Step number 3 out of a maximum of 129 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 --- -0.30761 -0.03544 -0.01076 -0.00436 0.00755 Eigenvalues --- 0.01345 0.01412 0.01800 0.02200 0.02495 Eigenvalues --- 0.02890 0.03139 0.03715 0.03865 0.04116 Eigenvalues --- 0.04478 0.04984 0.05511 0.07004 0.07340 Eigenvalues --- 0.08039 0.08560 0.08741 0.09021 0.09459 Eigenvalues --- 0.10464 0.11199 0.12236 0.13834 0.15027 Eigenvalues --- 0.17297 0.18215 0.21018 0.22096 0.24447 Eigenvalues --- 0.26291 0.28639 0.31163 0.31682 0.32006 Eigenvalues --- 0.33198 0.34353 0.34783 0.35128 0.36471 Eigenvalues --- 0.37000 0.37636 0.38930 0.40214 0.41374 Eigenvalues --- 0.43280 0.45924 0.48067 0.51746 0.59052 Eigenvalues --- 0.69175 0.76728 0.89388 1.16372 1.18949 Eigenvalues --- 1.37385 2.23371 6.96223 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D31 D46 1 -0.26749 -0.25524 0.24286 0.20835 -0.20764 D7 D13 D48 D9 R2 1 -0.20370 -0.19896 -0.19091 0.18743 -0.17903 RFO step: Lambda0=8.610928452D-04 Lambda=-8.57249592D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.04451289 RMS(Int)= 0.00147393 Iteration 2 RMS(Cart)= 0.00309961 RMS(Int)= 0.00023140 Iteration 3 RMS(Cart)= 0.00001707 RMS(Int)= 0.00023135 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68135 -0.01779 0.00000 -0.02321 -0.02319 2.65816 R2 2.61106 0.02588 0.00000 0.01214 0.01208 2.62314 R3 2.12087 -0.02000 0.00000 -0.01877 -0.01880 2.10207 R4 2.56604 0.03541 0.00000 0.02049 0.02050 2.58654 R5 2.07636 0.00283 0.00000 0.00294 0.00294 2.07930 R6 2.82347 0.00249 0.00000 -0.01149 -0.01149 2.81198 R7 2.08381 0.00272 0.00000 0.00297 0.00297 2.08678 R8 2.85161 0.00283 0.00000 0.00991 0.00988 2.86149 R9 2.15897 0.03982 0.00000 -0.02292 -0.02310 2.13587 R10 2.12802 0.00096 0.00000 0.00287 0.00287 2.13089 R11 2.81176 -0.00338 0.00000 0.00919 0.00914 2.82090 R12 2.12474 0.00049 0.00000 -0.00034 -0.00034 2.12440 R13 2.12271 0.00022 0.00000 0.00067 0.00067 2.12338 R14 2.09036 0.00473 0.00000 0.00170 0.00170 2.09206 R15 4.04556 0.09352 0.00000 0.15348 0.15366 4.19922 R16 2.79158 0.11245 0.00000 0.20295 0.20284 2.99443 R17 2.78857 0.02144 0.00000 0.00307 0.00309 2.79167 R18 2.67097 0.00908 0.00000 0.00298 0.00298 2.67394 R19 2.30477 0.00735 0.00000 0.00057 0.00057 2.30534 R20 2.61738 0.07330 0.00000 0.02711 0.02714 2.64453 R21 2.06103 0.03364 0.00000 -0.00859 -0.00848 2.05255 R22 2.84239 0.02327 0.00000 -0.00771 -0.00770 2.83469 R23 2.07360 0.00394 0.00000 -0.00215 -0.00215 2.07145 R24 2.65580 -0.00242 0.00000 -0.00066 -0.00069 2.65511 R25 2.30216 0.00848 0.00000 0.00258 0.00258 2.30474 A1 2.08616 0.00969 0.00000 -0.00020 -0.00031 2.08585 A2 2.25606 -0.00226 0.00000 -0.06334 -0.06323 2.19283 A3 1.93737 -0.00995 0.00000 0.06319 0.06316 2.00053 A4 2.07657 -0.00810 0.00000 0.00690 0.00677 2.08333 A5 2.08304 0.00343 0.00000 0.00140 0.00145 2.08449 A6 2.12136 0.00276 0.00000 -0.00840 -0.00832 2.11304 A7 2.15811 -0.00926 0.00000 0.01514 0.01486 2.17297 A8 2.10021 0.00683 0.00000 -0.03268 -0.03284 2.06736 A9 1.90632 0.01030 0.00000 0.02912 0.02917 1.93549 A10 2.02243 0.01159 0.00000 -0.02135 -0.02135 2.00108 A11 1.96447 0.01584 0.00000 -0.01267 -0.01251 1.95196 A12 1.86577 -0.00152 0.00000 0.01101 0.01084 1.87661 A13 1.83052 -0.04064 0.00000 0.04760 0.04749 1.87800 A14 1.91450 -0.00395 0.00000 0.00740 0.00768 1.92218 A15 1.86029 0.01974 0.00000 -0.03398 -0.03404 1.82625 A16 1.92225 -0.00983 0.00000 0.02772 0.02740 1.94965 A17 1.88555 -0.00256 0.00000 -0.00537 -0.00529 1.88026 A18 1.96626 0.00767 0.00000 -0.00842 -0.00830 1.95795 A19 1.91933 -0.00856 0.00000 -0.00226 -0.00242 1.91692 A20 1.91855 0.01446 0.00000 -0.01675 -0.01642 1.90213 A21 1.85013 -0.00158 0.00000 0.00422 0.00412 1.85425 A22 2.18363 -0.00234 0.00000 -0.01657 -0.01659 2.16704 A23 2.04322 -0.00925 0.00000 -0.00281 -0.00288 2.04034 A24 1.84031 0.02168 0.00000 0.03692 0.03697 1.87728 A25 2.18418 0.09552 0.00000 -0.02287 -0.02398 2.16020 A26 1.89796 0.01620 0.00000 -0.00139 -0.00136 1.89661 A27 2.36204 -0.00537 0.00000 0.00420 0.00417 2.36621 A28 2.02318 -0.01086 0.00000 -0.00282 -0.00284 2.02034 A29 1.88733 -0.02823 0.00000 -0.00562 -0.00569 1.88164 A30 2.08267 -0.02820 0.00000 0.02824 0.02780 2.11047 A31 2.14099 0.06853 0.00000 -0.03895 -0.03862 2.10237 A32 1.86270 0.00381 0.00000 0.00069 0.00068 1.86337 A33 2.05989 0.00930 0.00000 0.02211 0.02202 2.08192 A34 2.11602 0.00101 0.00000 -0.00488 -0.00498 2.11104 A35 1.89333 -0.00051 0.00000 0.00059 0.00057 1.89391 A36 2.34485 0.00164 0.00000 0.00543 0.00543 2.35028 A37 2.04476 -0.00083 0.00000 -0.00607 -0.00606 2.03870 A38 1.64168 0.13636 0.00000 0.01634 0.01554 1.65722 A39 1.88242 0.00958 0.00000 0.00629 0.00628 1.88870 D1 0.08218 0.02044 0.00000 -0.01998 -0.02018 0.06200 D2 -3.12987 -0.00981 0.00000 -0.02184 -0.02203 3.13129 D3 -2.95969 0.05590 0.00000 -0.01878 -0.01890 -2.97859 D4 0.11144 0.02564 0.00000 -0.02064 -0.02075 0.09070 D5 0.16150 -0.00545 0.00000 0.02488 0.02483 0.18633 D6 2.54312 0.01831 0.00000 0.06687 0.06693 2.61005 D7 -3.06275 -0.03465 0.00000 0.01758 0.01723 -3.04552 D8 -0.68114 -0.01088 0.00000 0.05957 0.05933 -0.62180 D9 0.01832 -0.01652 0.00000 -0.01329 -0.01374 0.00458 D10 -2.56426 -0.03691 0.00000 -0.04667 -0.04646 -2.61071 D11 -3.05121 0.01442 0.00000 -0.01181 -0.01228 -3.06349 D12 0.64940 -0.00598 0.00000 -0.04519 -0.04500 0.60440 D13 -0.33735 -0.00509 0.00000 0.04490 0.04479 -0.29256 D14 1.76927 -0.03828 0.00000 0.08255 0.08225 1.85152 D15 -2.47718 -0.00656 0.00000 0.04114 0.04095 -2.43623 D16 2.29813 0.01321 0.00000 0.05825 0.05849 2.35662 D17 -1.87844 -0.01999 0.00000 0.09590 0.09595 -1.78249 D18 0.15830 0.01173 0.00000 0.05449 0.05465 0.21295 D19 0.50325 0.01848 0.00000 -0.03102 -0.03083 0.47242 D20 2.59988 0.00070 0.00000 -0.02073 -0.02074 2.57914 D21 -1.64561 0.00155 0.00000 -0.02378 -0.02372 -1.66933 D22 -1.67407 0.02184 0.00000 -0.03743 -0.03693 -1.71101 D23 0.42255 0.00406 0.00000 -0.02714 -0.02684 0.39571 D24 2.46025 0.00490 0.00000 -0.03019 -0.02982 2.43043 D25 2.61715 0.02162 0.00000 -0.02588 -0.02582 2.59133 D26 -1.56942 0.00384 0.00000 -0.01559 -0.01572 -1.58514 D27 0.46829 0.00468 0.00000 -0.01864 -0.01871 0.44958 D28 -0.46779 0.02974 0.00000 -0.08015 -0.07982 -0.54761 D29 1.74570 0.02534 0.00000 -0.08101 -0.08077 1.66493 D30 -2.50780 0.01078 0.00000 -0.06563 -0.06609 -2.57388 D31 -0.45224 -0.01084 0.00000 -0.00367 -0.00342 -0.45566 D32 -2.90398 -0.02263 0.00000 -0.03052 -0.03055 -2.93453 D33 -2.52833 0.00370 0.00000 -0.01279 -0.01253 -2.54087 D34 1.30311 -0.00809 0.00000 -0.03964 -0.03966 1.26345 D35 1.72427 0.00216 0.00000 -0.00680 -0.00665 1.71763 D36 -0.72746 -0.00963 0.00000 -0.03365 -0.03378 -0.76124 D37 -0.54802 0.12381 0.00000 0.13889 0.13960 -0.40842 D38 -0.03991 0.01063 0.00000 0.01213 0.01210 -0.02781 D39 2.52001 0.05353 0.00000 -0.02748 -0.02767 2.49234 D40 3.10010 -0.01102 0.00000 0.00504 0.00507 3.10517 D41 -0.62317 0.03187 0.00000 -0.03457 -0.03470 -0.65787 D42 0.01890 0.00433 0.00000 -0.00733 -0.00739 0.01151 D43 -3.12146 0.02126 0.00000 -0.00180 -0.00193 -3.12339 D44 0.04275 -0.01962 0.00000 -0.01115 -0.01116 0.03159 D45 2.49767 -0.00296 0.00000 0.00673 0.00711 2.50479 D46 -2.49352 -0.02338 0.00000 0.00227 0.00153 -2.49199 D47 -0.03860 -0.00673 0.00000 0.02014 0.01981 -0.01879 D48 2.50446 0.00278 0.00000 -0.01768 -0.01757 2.48689 D49 -1.30620 0.01230 0.00000 -0.04701 -0.04696 -1.35316 D50 -0.03213 0.02194 0.00000 0.00681 0.00681 -0.02532 D51 3.13441 0.00617 0.00000 0.00996 0.00997 -3.13880 D52 -2.46015 0.00059 0.00000 -0.02482 -0.02484 -2.48499 D53 0.70639 -0.01518 0.00000 -0.02167 -0.02168 0.68472 D54 0.00729 -0.01543 0.00000 0.00071 0.00070 0.00799 D55 3.12883 -0.00271 0.00000 -0.00166 -0.00165 3.12718 Item Value Threshold Converged? Maximum Force 0.136363 0.000450 NO RMS Force 0.030122 0.000300 NO Maximum Displacement 0.148781 0.001800 NO RMS Displacement 0.044596 0.001200 NO Predicted change in Energy=-3.538926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209825 0.618532 -1.008103 2 6 0 -1.182625 -0.773238 -1.210258 3 6 0 0.016478 -1.432550 -1.180228 4 6 0 1.331602 -0.779531 -0.938846 5 6 0 1.331766 0.724452 -1.114742 6 6 0 -0.016348 1.310773 -0.855625 7 1 0 -2.124665 1.234986 -0.865203 8 1 0 -2.129798 -1.322106 -1.321206 9 1 0 0.134492 -2.338338 -1.800750 10 1 0 1.728264 -1.002695 0.095723 11 1 0 2.079366 1.153474 -0.393063 12 1 0 0.002552 2.360203 -1.207675 13 1 0 2.078877 -1.252223 -1.638607 14 1 0 1.672976 1.031601 -2.140322 15 6 0 -1.427144 -1.167359 1.198983 16 6 0 -0.046681 -0.699260 0.959025 17 6 0 -0.062341 0.700069 0.963560 18 6 0 -1.473579 1.116002 1.256072 19 1 0 0.804337 -1.241644 1.360699 20 1 0 0.786476 1.244404 1.393424 21 8 0 -2.261995 -0.039937 1.383757 22 8 0 -1.980394 -2.252775 1.262427 23 8 0 -2.044906 2.187173 1.372854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406638 0.000000 3 C 2.395910 1.368737 0.000000 4 C 2.901419 2.528842 1.488036 0.000000 5 C 2.546032 2.928201 2.527237 1.514234 0.000000 6 C 1.388105 2.414346 2.762655 2.488627 1.492758 7 H 1.112370 2.244875 3.435037 4.001186 3.502832 8 H 2.170360 1.100320 2.153735 3.524469 4.026594 9 H 3.343435 2.129088 1.104277 2.146120 3.359279 10 H 3.532589 3.198674 2.177852 1.130255 2.146037 11 H 3.388690 3.875644 3.400391 2.143255 1.124183 12 H 2.131456 3.350089 3.792877 3.420025 2.109770 13 H 3.835730 3.324200 2.120406 1.127619 2.177120 14 H 3.124595 3.503844 3.120546 2.200065 1.123645 15 C 2.847431 2.453480 2.795535 3.511610 4.067415 16 C 2.638006 2.449822 2.262322 2.346917 2.868376 17 C 2.282723 2.855023 3.024914 2.784141 2.502693 18 C 2.333137 3.120362 3.827654 4.034817 3.693783 19 H 3.623303 3.282871 2.667110 2.404051 3.204922 20 H 3.185007 3.837630 3.792448 3.135755 2.618892 21 O 2.694742 2.903736 3.702003 4.342283 4.443187 22 O 3.740788 2.989923 3.259882 4.240916 5.048290 23 O 2.971018 4.022440 4.885685 5.054314 4.441802 6 7 8 9 10 6 C 0.000000 7 H 2.109700 0.000000 8 H 3.408151 2.597439 0.000000 9 H 3.772535 4.329859 2.527785 0.000000 10 H 3.049733 4.558032 4.122422 2.814367 0.000000 11 H 2.151912 4.231246 4.970615 4.237555 2.238582 12 H 1.107068 2.430730 4.256666 4.737660 3.998251 13 H 3.401761 4.945112 4.221206 2.233063 1.786924 14 H 2.140608 4.011156 4.546646 3.720045 3.023461 15 C 3.514669 3.243249 2.620882 3.578868 3.346774 16 C 2.708155 3.374483 3.150677 3.214927 1.996946 17 C 1.919508 2.807791 3.685611 4.112429 2.618934 18 C 2.573076 2.222133 3.607957 4.884927 4.010870 19 H 3.478570 4.434793 3.975957 3.412651 1.584583 20 H 2.388965 3.684594 4.739288 4.843952 2.760516 21 O 3.447053 2.588843 2.996374 4.600748 4.302104 22 O 4.587210 4.088044 2.750205 3.723321 4.083877 23 O 3.138350 2.433500 4.424953 5.941530 5.103247 11 12 13 14 15 11 H 0.000000 12 H 2.536325 0.000000 13 H 2.709015 4.188848 0.000000 14 H 1.798033 2.329234 2.373252 0.000000 15 C 4.496275 4.503302 4.511242 5.059361 0.000000 16 C 3.127433 3.749310 3.401684 3.944497 1.477287 17 C 2.575444 2.733957 3.894552 3.571460 2.324952 18 C 3.917201 3.130023 5.158255 4.630705 2.284546 19 H 3.230785 4.495854 3.258896 4.263723 2.238566 20 H 2.207118 2.936880 4.134811 3.649457 3.279409 21 O 4.840324 4.195755 5.426554 5.389928 1.414990 22 O 5.552012 5.595806 5.088693 5.976032 1.219934 23 O 4.603978 3.298659 6.156616 5.244083 3.415369 16 17 18 19 20 16 C 0.000000 17 C 1.399424 0.000000 18 C 2.327971 1.500051 0.000000 19 H 1.086164 2.163123 3.279990 0.000000 20 H 2.158862 1.096163 2.267863 2.486328 0.000000 21 O 2.350047 2.358527 1.405026 3.293481 3.307991 22 O 2.498942 3.533772 3.406693 2.964249 4.461278 23 O 3.534919 2.511884 1.219615 4.458151 2.984286 21 22 23 21 O 0.000000 22 O 2.233982 0.000000 23 O 2.237692 4.441790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277792 -0.621230 1.268907 2 6 0 0.556392 0.755806 1.338074 3 6 0 1.499991 1.292419 0.504343 4 6 0 2.274103 0.516907 -0.502426 5 6 0 2.252181 -0.983211 -0.297310 6 6 0 1.014617 -1.425644 0.410513 7 1 0 -0.560427 -1.139647 1.784659 8 1 0 -0.034971 1.393933 2.011711 9 1 0 2.075373 2.167303 0.854972 10 1 0 1.919269 0.723101 -1.555541 11 1 0 2.306272 -1.468073 -1.310113 12 1 0 1.162845 -2.479547 0.715335 13 1 0 3.335771 0.896227 -0.480067 14 1 0 3.149360 -1.346526 0.273349 15 6 0 -1.161351 1.227896 -0.348951 16 6 0 -0.007682 0.618685 -1.041978 17 6 0 -0.149549 -0.771585 -0.968412 18 6 0 -1.440938 -1.037447 -0.253019 19 1 0 0.421002 1.082372 -1.925706 20 1 0 0.160398 -1.388008 -1.820193 21 8 0 -2.013008 0.194176 0.107450 22 8 0 -1.520834 2.364370 -0.089263 23 8 0 -2.044687 -2.043135 0.080957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966798 0.9921248 0.7163919 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.4860932122 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.439872603315E-01 A.U. after 16 cycles Convg = 0.8132D-08 -V/T = 1.0009 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 -0.023817991 -0.005852851 -0.051303672 2 6 -0.019975786 0.019049740 -0.016039871 3 6 0.020656169 0.010486971 -0.018783540 4 6 0.027303821 -0.003467674 -0.030200314 5 6 0.003911915 -0.005413523 -0.008433146 6 6 0.025691588 0.002639918 -0.013572376 7 1 -0.004257422 -0.010538672 -0.014583620 8 1 -0.001112508 -0.000765936 -0.004089670 9 1 -0.006383039 -0.016277285 0.019376874 10 1 0.015683906 -0.004512553 -0.016739907 11 1 0.000520035 0.002830782 -0.001784952 12 1 -0.006249200 0.009552383 0.021547246 13 1 0.001356910 0.003083758 -0.001507205 14 1 -0.000431646 -0.002795931 -0.001150684 15 6 -0.000572111 -0.002134471 0.010296081 16 6 -0.021288791 -0.025005387 0.057212384 17 6 0.005951092 0.032045191 0.028292136 18 6 -0.003512877 -0.000456864 0.025890753 19 1 -0.003335015 -0.013467160 0.006762732 20 1 -0.000449728 0.008278330 -0.001970031 21 8 -0.004193976 0.001657033 0.003705880 22 8 -0.003140355 -0.003666601 0.002436454 23 8 -0.002354989 0.004730802 0.004638445 ------------------------------------------------------------------- Cartesian Forces: Max 0.057212384 RMS 0.015892688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090971395 RMS 0.021342436 Search for a saddle point. Step number 4 out of a maximum of 129 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 --- -0.30619 -0.01967 -0.00586 0.00443 0.00920 Eigenvalues --- 0.01280 0.01511 0.01799 0.02209 0.02505 Eigenvalues --- 0.02949 0.03198 0.03797 0.03867 0.04123 Eigenvalues --- 0.04481 0.04956 0.05709 0.07337 0.07375 Eigenvalues --- 0.08034 0.08617 0.08954 0.09002 0.09503 Eigenvalues --- 0.10434 0.11186 0.12163 0.13792 0.14931 Eigenvalues --- 0.17366 0.18254 0.20999 0.22082 0.24697 Eigenvalues --- 0.26437 0.28769 0.31244 0.31688 0.32041 Eigenvalues --- 0.33208 0.34353 0.34781 0.35170 0.36500 Eigenvalues --- 0.37003 0.37636 0.38961 0.40271 0.41376 Eigenvalues --- 0.43268 0.45978 0.48105 0.51770 0.59070 Eigenvalues --- 0.69219 0.76716 0.89158 1.16458 1.18949 Eigenvalues --- 1.37735 2.23398 6.91424 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D31 D46 1 -0.26624 -0.25448 0.24071 0.20907 -0.20438 D7 D13 R16 D48 D9 1 -0.19780 -0.19388 0.19309 -0.19142 0.18727 RFO step: Lambda0=1.270227879D-03 Lambda=-6.38991269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.05365263 RMS(Int)= 0.00336310 Iteration 2 RMS(Cart)= 0.00603611 RMS(Int)= 0.00076682 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00076678 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65816 -0.00932 0.00000 0.00438 0.00432 2.66248 R2 2.62314 0.01394 0.00000 0.02181 0.02154 2.64467 R3 2.10207 -0.01525 0.00000 -0.04698 -0.04697 2.05511 R4 2.58654 0.01915 0.00000 -0.00094 -0.00071 2.58583 R5 2.07930 0.00175 0.00000 0.00417 0.00417 2.08347 R6 2.81198 0.00366 0.00000 -0.00640 -0.00610 2.80588 R7 2.08678 0.00178 0.00000 0.00089 0.00089 2.08767 R8 2.86149 -0.00272 0.00000 -0.00002 0.00003 2.86152 R9 2.13587 0.03118 0.00000 0.00470 0.00474 2.14061 R10 2.13089 0.00054 0.00000 -0.00160 -0.00160 2.12929 R11 2.82090 -0.00635 0.00000 0.00478 0.00457 2.82548 R12 2.12440 0.00028 0.00000 0.00115 0.00115 2.12555 R13 2.12338 0.00015 0.00000 -0.00303 -0.00303 2.12036 R14 2.09206 0.00210 0.00000 0.00393 0.00393 2.09598 R15 4.19922 0.07455 0.00000 0.22925 0.22920 4.42843 R16 2.99443 0.08378 0.00000 0.11512 0.11514 3.10957 R17 2.79167 0.01474 0.00000 -0.01794 -0.01767 2.77400 R18 2.67394 0.00592 0.00000 0.00429 0.00422 2.67816 R19 2.30534 0.00481 0.00000 0.00273 0.00273 2.30808 R20 2.64453 0.04879 0.00000 0.00946 0.00974 2.65427 R21 2.05255 0.02804 0.00000 0.01975 0.01972 2.07228 R22 2.83469 0.01758 0.00000 0.01170 0.01156 2.84625 R23 2.07145 0.00299 0.00000 0.00273 0.00273 2.07418 R24 2.65511 -0.00215 0.00000 -0.00279 -0.00313 2.65198 R25 2.30474 0.00570 0.00000 0.00123 0.00123 2.30597 A1 2.08585 0.00786 0.00000 -0.04299 -0.04403 2.04183 A2 2.19283 -0.00006 0.00000 0.03965 0.03966 2.23249 A3 2.00053 -0.01008 0.00000 0.00748 0.00749 2.00802 A4 2.08333 -0.00885 0.00000 0.02374 0.02344 2.10677 A5 2.08449 0.00440 0.00000 -0.01285 -0.01283 2.07166 A6 2.11304 0.00285 0.00000 -0.00905 -0.00911 2.10393 A7 2.17297 -0.00743 0.00000 0.00259 0.00154 2.17451 A8 2.06736 0.00648 0.00000 -0.01411 -0.01629 2.05108 A9 1.93549 0.00737 0.00000 0.05267 0.05196 1.98746 A10 2.00108 0.01251 0.00000 -0.00398 -0.00345 1.99762 A11 1.95196 0.00873 0.00000 0.00880 0.00825 1.96021 A12 1.87661 -0.00302 0.00000 0.00619 0.00615 1.88276 A13 1.87800 -0.03244 0.00000 -0.02556 -0.02613 1.85187 A14 1.92218 -0.00226 0.00000 0.00578 0.00610 1.92828 A15 1.82625 0.01738 0.00000 0.01059 0.01059 1.83685 A16 1.94965 -0.01150 0.00000 -0.01382 -0.01500 1.93465 A17 1.88026 -0.00076 0.00000 -0.00689 -0.00729 1.87297 A18 1.95795 0.00700 0.00000 0.01515 0.01608 1.97404 A19 1.91692 -0.00559 0.00000 -0.00426 -0.00384 1.91308 A20 1.90213 0.01249 0.00000 0.00997 0.01012 1.91225 A21 1.85425 -0.00164 0.00000 -0.00002 -0.00011 1.85414 A22 2.16704 0.00171 0.00000 0.01701 0.01541 2.18245 A23 2.04034 -0.00770 0.00000 -0.03353 -0.03336 2.00698 A24 1.87728 0.01553 0.00000 0.01560 0.01665 1.89393 A25 2.16020 0.05854 0.00000 -0.00643 -0.00613 2.15407 A26 1.89661 0.01297 0.00000 -0.00256 -0.00213 1.89448 A27 2.36621 -0.00472 0.00000 0.00983 0.00958 2.37580 A28 2.02034 -0.00836 0.00000 -0.00735 -0.00758 2.01275 A29 1.88164 -0.02080 0.00000 0.01546 0.01459 1.89623 A30 2.11047 -0.01597 0.00000 -0.02478 -0.02824 2.08223 A31 2.10237 0.04639 0.00000 0.06917 0.06853 2.17090 A32 1.86337 0.00362 0.00000 -0.01865 -0.01801 1.84536 A33 2.08192 0.00675 0.00000 0.02664 0.02615 2.10806 A34 2.11104 0.00136 0.00000 0.00012 0.00042 2.11145 A35 1.89391 -0.00084 0.00000 0.00733 0.00717 1.90108 A36 2.35028 0.00127 0.00000 -0.00449 -0.00442 2.34587 A37 2.03870 -0.00016 0.00000 -0.00288 -0.00281 2.03589 A38 1.65722 0.09097 0.00000 0.02500 0.02521 1.68244 A39 1.88870 0.00560 0.00000 -0.00166 -0.00181 1.88689 D1 0.06200 0.01610 0.00000 -0.07705 -0.07597 -0.01398 D2 3.13129 -0.00860 0.00000 -0.04864 -0.04703 3.08426 D3 -2.97859 0.04551 0.00000 -0.12974 -0.13034 -3.10894 D4 0.09070 0.02081 0.00000 -0.10132 -0.10139 -0.01070 D5 0.18633 -0.00344 0.00000 0.11591 0.11543 0.30176 D6 2.61005 0.01729 0.00000 0.11884 0.11794 2.72799 D7 -3.04552 -0.02929 0.00000 0.16523 0.16509 -2.88044 D8 -0.62180 -0.00857 0.00000 0.16815 0.16759 -0.45421 D9 0.00458 -0.01391 0.00000 0.02011 0.02092 0.02550 D10 -2.61071 -0.03094 0.00000 -0.08849 -0.08659 -2.69731 D11 -3.06349 0.01115 0.00000 -0.00866 -0.00845 -3.07194 D12 0.60440 -0.00588 0.00000 -0.11725 -0.11595 0.48844 D13 -0.29256 -0.00292 0.00000 0.00419 0.00433 -0.28823 D14 1.85152 -0.02984 0.00000 -0.02618 -0.02675 1.82477 D15 -2.43623 -0.00615 0.00000 -0.00522 -0.00584 -2.44207 D16 2.35662 0.01318 0.00000 0.08959 0.09134 2.44796 D17 -1.78249 -0.01374 0.00000 0.05922 0.06027 -1.72223 D18 0.21295 0.00995 0.00000 0.08018 0.08117 0.29412 D19 0.47242 0.01293 0.00000 0.01850 0.01796 0.49039 D20 2.57914 -0.00148 0.00000 0.00033 -0.00024 2.57890 D21 -1.66933 -0.00001 0.00000 0.00457 0.00413 -1.66520 D22 -1.71101 0.01804 0.00000 0.02983 0.02967 -1.68134 D23 0.39571 0.00363 0.00000 0.01166 0.01147 0.40718 D24 2.43043 0.00510 0.00000 0.01591 0.01584 2.44626 D25 2.59133 0.01614 0.00000 0.02817 0.02823 2.61956 D26 -1.58514 0.00173 0.00000 0.01000 0.01003 -1.57511 D27 0.44958 0.00320 0.00000 0.01425 0.01440 0.46398 D28 -0.54761 0.01433 0.00000 0.00607 0.00605 -0.54156 D29 1.66493 0.01253 0.00000 -0.01175 -0.01174 1.65319 D30 -2.57388 0.00367 0.00000 -0.01161 -0.01163 -2.58551 D31 -0.45566 -0.00813 0.00000 -0.08579 -0.08688 -0.54254 D32 -2.93453 -0.01977 0.00000 -0.07127 -0.07199 -3.00652 D33 -2.54087 0.00387 0.00000 -0.06551 -0.06600 -2.60687 D34 1.26345 -0.00777 0.00000 -0.05100 -0.05112 1.21233 D35 1.71763 0.00186 0.00000 -0.06879 -0.06948 1.64815 D36 -0.76124 -0.00978 0.00000 -0.05427 -0.05460 -0.81583 D37 -0.40842 0.07535 0.00000 -0.08797 -0.08816 -0.49658 D38 -0.02781 0.00927 0.00000 -0.00934 -0.00943 -0.03724 D39 2.49234 0.04046 0.00000 0.10449 0.10223 2.59457 D40 3.10517 -0.00783 0.00000 -0.02243 -0.02169 3.08348 D41 -0.65787 0.02336 0.00000 0.09140 0.08997 -0.56790 D42 0.01151 0.00257 0.00000 0.01334 0.01319 0.02470 D43 -3.12339 0.01586 0.00000 0.02341 0.02250 -3.10089 D44 0.03159 -0.01628 0.00000 0.00147 0.00172 0.03331 D45 2.50479 -0.00130 0.00000 0.00955 0.01050 2.51528 D46 -2.49199 -0.02105 0.00000 -0.07207 -0.07453 -2.56652 D47 -0.01879 -0.00607 0.00000 -0.06399 -0.06575 -0.08455 D48 2.48689 -0.00288 0.00000 -0.04747 -0.04762 2.43927 D49 -1.35316 0.00518 0.00000 0.05601 0.05613 -1.29704 D50 -0.02532 0.01785 0.00000 0.00690 0.00659 -0.01873 D51 -3.13880 0.00486 0.00000 0.00893 0.00907 -3.12974 D52 -2.48499 0.00004 0.00000 -0.01347 -0.01413 -2.49912 D53 0.68472 -0.01295 0.00000 -0.01144 -0.01166 0.67306 D54 0.00799 -0.01217 0.00000 -0.01230 -0.01206 -0.00407 D55 3.12718 -0.00179 0.00000 -0.01399 -0.01410 3.11308 Item Value Threshold Converged? Maximum Force 0.090971 0.000450 NO RMS Force 0.021342 0.000300 NO Maximum Displacement 0.306316 0.001800 NO RMS Displacement 0.054331 0.001200 NO Predicted change in Energy=-3.117820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230430 0.593326 -1.027997 2 6 0 -1.164997 -0.798257 -1.238434 3 6 0 0.038410 -1.449574 -1.235815 4 6 0 1.349388 -0.797278 -0.989850 5 6 0 1.333663 0.711110 -1.122018 6 6 0 -0.020281 1.259154 -0.802576 7 1 0 -2.117358 1.220710 -0.978596 8 1 0 -2.105627 -1.359491 -1.364106 9 1 0 0.108721 -2.394305 -1.804151 10 1 0 1.751869 -1.017775 0.045788 11 1 0 2.087475 1.118836 -0.393540 12 1 0 -0.028515 2.341320 -1.045580 13 1 0 2.098547 -1.247581 -1.700907 14 1 0 1.653445 1.067532 -2.136752 15 6 0 -1.422925 -1.133058 1.233025 16 6 0 -0.050817 -0.660203 1.012635 17 6 0 -0.055816 0.744340 1.003895 18 6 0 -1.480845 1.149332 1.275597 19 1 0 0.790205 -1.274374 1.356161 20 1 0 0.783184 1.311716 1.426868 21 8 0 -2.264973 -0.006828 1.409309 22 8 0 -1.983816 -2.217043 1.279379 23 8 0 -2.061622 2.218406 1.369560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408925 0.000000 3 C 2.413832 1.368361 0.000000 4 C 2.930989 2.526644 1.484807 0.000000 5 C 2.568518 2.921480 2.521742 1.514249 0.000000 6 C 1.399501 2.394428 2.743783 2.477897 1.495179 7 H 1.087517 2.247384 3.441499 4.011326 3.491391 8 H 2.166203 1.102525 2.149761 3.520410 4.021780 9 H 3.364770 2.118905 1.104747 2.180100 3.407255 10 H 3.555667 3.194608 2.182864 1.132764 2.127841 11 H 3.418653 3.868807 3.391876 2.138189 1.124791 12 H 2.121413 3.344508 3.796254 3.428196 2.125784 13 H 3.863138 3.326634 2.121621 1.126771 2.180970 14 H 3.125851 3.497394 3.123435 2.210283 1.122044 15 C 2.851259 2.507335 2.886322 3.569264 4.067673 16 C 2.669644 2.515505 2.384657 2.447306 2.890333 17 C 2.351831 2.939035 3.136628 2.885517 2.539934 18 C 2.382939 3.195812 3.920413 4.114823 3.723178 19 H 3.640808 3.283508 2.704483 2.458469 3.221624 20 H 3.255317 3.918064 3.907593 3.257141 2.675925 21 O 2.714944 2.974365 3.792594 4.409578 4.457940 22 O 3.713456 3.003798 3.317320 4.274972 5.034527 23 O 3.013311 4.087276 4.965097 5.127978 4.473015 6 7 8 9 10 6 C 0.000000 7 H 2.104803 0.000000 8 H 3.394302 2.608869 0.000000 9 H 3.790455 4.324962 2.483508 0.000000 10 H 3.007431 4.585967 4.121268 2.831439 0.000000 11 H 2.151658 4.246562 4.966509 4.271703 2.206977 12 H 1.109146 2.371396 4.255803 4.797959 3.955297 13 H 3.402962 4.938426 4.219128 2.298922 1.795533 14 H 2.148978 3.947625 4.540710 3.805405 3.020211 15 C 3.440023 3.303594 2.694893 3.627826 3.391480 16 C 2.641941 3.431243 3.218718 3.311622 2.076615 17 C 1.878732 2.899509 3.772965 4.214651 2.700138 18 C 2.542462 2.343423 3.694940 4.956706 4.081572 19 H 3.425754 4.486698 3.974033 3.421438 1.645514 20 H 2.370388 3.769308 4.823911 4.962758 2.876154 21 O 3.396143 2.689001 3.089809 4.654115 4.360760 22 O 4.502661 4.115147 2.781771 3.730723 4.112826 23 O 3.131360 2.551929 4.502912 6.004992 5.173776 11 12 13 14 15 11 H 0.000000 12 H 2.529237 0.000000 13 H 2.703565 4.223039 0.000000 14 H 1.797166 2.375329 2.397462 0.000000 15 C 4.476566 4.382662 4.584958 5.065772 0.000000 16 C 3.116826 3.639490 3.511137 3.975955 1.467938 17 C 2.585879 2.598353 3.990612 3.590222 2.333690 18 C 3.939525 2.986296 5.236107 4.634070 2.283522 19 H 3.236018 4.417229 3.325378 4.293035 2.221053 20 H 2.247724 2.798560 4.250077 3.676462 3.298698 21 O 4.843675 4.067189 5.500292 5.392847 1.417221 22 O 5.522876 5.477893 5.146616 5.973948 1.221381 23 O 4.640321 3.159356 6.224776 5.236455 3.414511 16 17 18 19 20 16 C 0.000000 17 C 1.404580 0.000000 18 C 2.321325 1.506170 0.000000 19 H 1.096601 2.216991 3.322426 0.000000 20 H 2.180737 1.097607 2.274880 2.587066 0.000000 21 O 2.342378 2.368330 1.403368 3.308113 3.321163 22 O 2.496275 3.544413 3.403744 2.930822 4.486667 23 O 3.529465 2.515917 1.220266 4.509170 2.986351 21 22 23 21 O 0.000000 22 O 2.231811 0.000000 23 O 2.234860 4.437048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260802 -0.583491 1.305603 2 6 0 0.653570 0.769321 1.332083 3 6 0 1.637719 1.227674 0.499152 4 6 0 2.348364 0.395145 -0.504108 5 6 0 2.200173 -1.097682 -0.298059 6 6 0 0.908424 -1.414937 0.384796 7 1 0 -0.520088 -1.064165 1.890289 8 1 0 0.124098 1.461191 2.007758 9 1 0 2.203097 2.120857 0.820147 10 1 0 1.997916 0.602766 -1.561102 11 1 0 2.218179 -1.579287 -1.314369 12 1 0 0.901737 -2.493811 0.642072 13 1 0 3.436009 0.689130 -0.489482 14 1 0 3.050550 -1.549177 0.278131 15 6 0 -1.111578 1.262768 -0.378908 16 6 0 -0.022711 0.574656 -1.082977 17 6 0 -0.228703 -0.811165 -0.983427 18 6 0 -1.520429 -0.978725 -0.227174 19 1 0 0.464083 1.068960 -1.932230 20 1 0 0.029377 -1.478657 -1.815648 21 8 0 -2.016568 0.289237 0.112768 22 8 0 -1.396015 2.420898 -0.115085 23 8 0 -2.169759 -1.940032 0.151387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950134 0.9677935 0.7086373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.6584926234 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.163992408878E-01 A.U. after 16 cycles Convg = 0.5477D-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 0.008931552 -0.012680888 -0.041936983 2 6 -0.020993599 0.014330701 -0.011264353 3 6 0.012391069 0.011077824 -0.010165076 4 6 0.020703468 -0.004346592 -0.020648311 5 6 -0.000916539 -0.005134670 -0.003198182 6 6 0.016767577 0.013200304 -0.006576917 7 1 -0.015788738 -0.004512335 -0.007009075 8 1 -0.000288109 -0.000706349 -0.003424540 9 1 -0.001953128 -0.011570137 0.017358789 10 1 0.010164595 -0.006737664 -0.015368223 11 1 0.000474873 0.003235443 -0.001914051 12 1 -0.003294611 0.005910439 0.016624841 13 1 0.000787832 0.002646084 -0.001107760 14 1 -0.001431991 -0.003199865 -0.001531542 15 6 -0.004124145 -0.000777513 0.006121135 16 6 -0.004814254 -0.025716381 0.044753582 17 6 0.000429076 0.017858984 0.011317728 18 6 -0.003968297 0.000810471 0.020899422 19 1 -0.006653796 -0.002864185 0.001793030 20 1 -0.001096178 0.005774938 -0.002402369 21 8 -0.002597179 0.002606354 0.001968066 22 8 -0.001686619 -0.002731152 0.002574474 23 8 -0.001042860 0.003526189 0.003136315 ------------------------------------------------------------------- Cartesian Forces: Max 0.044753582 RMS 0.011962157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072155392 RMS 0.015623562 Search for a saddle point. Step number 5 out of a maximum of 129 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 --- -0.30539 -0.01040 0.00076 0.00619 0.00890 Eigenvalues --- 0.01370 0.01781 0.02152 0.02223 0.02496 Eigenvalues --- 0.03121 0.03204 0.03771 0.03854 0.04124 Eigenvalues --- 0.04473 0.04976 0.05696 0.07269 0.07343 Eigenvalues --- 0.08155 0.08593 0.08809 0.08988 0.09457 Eigenvalues --- 0.10410 0.11188 0.12133 0.13767 0.14822 Eigenvalues --- 0.17325 0.18257 0.21064 0.21997 0.24937 Eigenvalues --- 0.26406 0.28770 0.31303 0.31691 0.32044 Eigenvalues --- 0.33203 0.34352 0.34786 0.35202 0.36487 Eigenvalues --- 0.37015 0.37647 0.38944 0.40291 0.41377 Eigenvalues --- 0.43248 0.45943 0.48085 0.51738 0.59103 Eigenvalues --- 0.69191 0.76590 0.88997 1.16399 1.18948 Eigenvalues --- 1.37436 2.23383 6.92555 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D31 D46 1 -0.26588 -0.25743 0.24146 0.20984 -0.20791 D7 D48 D13 R16 D9 1 -0.19967 -0.19469 -0.19328 0.19324 0.18488 RFO step: Lambda0=3.820939885D-04 Lambda=-4.71205329D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.07903646 RMS(Int)= 0.00409465 Iteration 2 RMS(Cart)= 0.00585555 RMS(Int)= 0.00111900 Iteration 3 RMS(Cart)= 0.00001959 RMS(Int)= 0.00111890 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00111890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66248 -0.00654 0.00000 -0.00896 -0.00875 2.65373 R2 2.64467 0.00920 0.00000 -0.01694 -0.01631 2.62836 R3 2.05511 0.00038 0.00000 0.03080 0.03090 2.08601 R4 2.58583 0.01366 0.00000 0.01889 0.01864 2.60447 R5 2.08347 0.00100 0.00000 -0.00505 -0.00505 2.07842 R6 2.80588 -0.00097 0.00000 -0.01546 -0.01591 2.78997 R7 2.08767 0.00084 0.00000 0.00498 0.00498 2.09265 R8 2.86152 0.00190 0.00000 0.00782 0.00768 2.86920 R9 2.14061 0.01643 0.00000 -0.00218 -0.00167 2.13894 R10 2.12929 0.00017 0.00000 -0.00718 -0.00718 2.12211 R11 2.82548 -0.00559 0.00000 -0.00224 -0.00191 2.82357 R12 2.12555 0.00025 0.00000 0.00018 0.00018 2.12572 R13 2.12036 -0.00004 0.00000 0.00257 0.00257 2.12292 R14 2.09598 0.00215 0.00000 -0.00367 -0.00367 2.09232 R15 4.42843 0.04898 0.00000 0.16408 0.16356 4.59198 R16 3.10957 0.05699 0.00000 0.07476 0.07507 3.18464 R17 2.77400 0.01316 0.00000 0.00775 0.00752 2.78153 R18 2.67816 0.00492 0.00000 -0.00384 -0.00416 2.67400 R19 2.30808 0.00330 0.00000 -0.00090 -0.00090 2.30718 R20 2.65427 0.03037 0.00000 -0.00108 -0.00091 2.65336 R21 2.07228 0.01337 0.00000 0.02027 0.02002 2.09229 R22 2.84625 0.01204 0.00000 -0.02308 -0.02280 2.82345 R23 2.07418 0.00122 0.00000 -0.00770 -0.00770 2.06648 R24 2.65198 -0.00251 0.00000 -0.00152 -0.00150 2.65048 R25 2.30597 0.00383 0.00000 0.00144 0.00144 2.30741 A1 2.04183 0.01104 0.00000 0.04378 0.04349 2.08532 A2 2.23249 -0.00534 0.00000 -0.07535 -0.07564 2.15685 A3 2.00802 -0.00645 0.00000 0.02962 0.02907 2.03709 A4 2.10677 -0.00644 0.00000 -0.04554 -0.04711 2.05966 A5 2.07166 0.00381 0.00000 0.04386 0.04267 2.11433 A6 2.10393 0.00203 0.00000 -0.00167 -0.00229 2.10164 A7 2.17451 -0.00561 0.00000 0.04761 0.04545 2.21996 A8 2.05108 0.00556 0.00000 -0.04684 -0.04686 2.00421 A9 1.98746 0.00329 0.00000 0.01539 0.01591 2.00337 A10 1.99762 0.00719 0.00000 -0.02186 -0.02441 1.97321 A11 1.96021 0.00595 0.00000 -0.08310 -0.08092 1.87930 A12 1.88276 -0.00025 0.00000 0.04196 0.04208 1.92485 A13 1.85187 -0.02093 0.00000 0.03813 0.03677 1.88864 A14 1.92828 -0.00234 0.00000 0.01887 0.01944 1.94772 A15 1.83685 0.01069 0.00000 0.00788 0.00695 1.84380 A16 1.93465 -0.00254 0.00000 0.03988 0.03828 1.97293 A17 1.87297 -0.00080 0.00000 0.00288 0.00329 1.87627 A18 1.97404 0.00213 0.00000 -0.02032 -0.01983 1.95421 A19 1.91308 -0.00593 0.00000 -0.00640 -0.00697 1.90610 A20 1.91225 0.00696 0.00000 -0.02112 -0.01978 1.89248 A21 1.85414 -0.00026 0.00000 0.00410 0.00379 1.85793 A22 2.18245 -0.00710 0.00000 -0.03043 -0.03036 2.15209 A23 2.00698 -0.00114 0.00000 0.04295 0.04092 2.04789 A24 1.89393 0.01304 0.00000 0.05172 0.05020 1.94413 A25 2.15407 0.04452 0.00000 -0.00813 -0.00500 2.14906 A26 1.89448 0.00898 0.00000 -0.00283 -0.00329 1.89119 A27 2.37580 -0.00367 0.00000 0.00121 0.00131 2.37710 A28 2.01275 -0.00546 0.00000 0.00120 0.00130 2.01405 A29 1.89623 -0.01598 0.00000 -0.00867 -0.00817 1.88806 A30 2.08223 -0.01506 0.00000 0.07847 0.07902 2.16125 A31 2.17090 0.03678 0.00000 -0.05804 -0.05904 2.11186 A32 1.84536 0.00459 0.00000 0.01194 0.01086 1.85621 A33 2.10806 0.00382 0.00000 0.05391 0.05282 2.16088 A34 2.11145 -0.00130 0.00000 0.00009 -0.00309 2.10836 A35 1.90108 -0.00087 0.00000 -0.00293 -0.00249 1.89859 A36 2.34587 0.00026 0.00000 0.00873 0.00844 2.35431 A37 2.03589 0.00078 0.00000 -0.00621 -0.00646 2.02943 A38 1.68244 0.07047 0.00000 0.04475 0.04698 1.72942 A39 1.88689 0.00352 0.00000 0.00405 0.00382 1.89071 D1 -0.01398 0.00872 0.00000 0.04273 0.04107 0.02709 D2 3.08426 -0.00677 0.00000 -0.04556 -0.04687 3.03739 D3 -3.10894 0.02966 0.00000 0.09538 0.09271 -3.01623 D4 -0.01070 0.01417 0.00000 0.00709 0.00477 -0.00593 D5 0.30176 -0.00065 0.00000 -0.00924 -0.01004 0.29172 D6 2.72799 0.01214 0.00000 0.11431 0.11522 2.84321 D7 -2.88044 -0.01893 0.00000 -0.05803 -0.06107 -2.94151 D8 -0.45421 -0.00614 0.00000 0.06552 0.06418 -0.39003 D9 0.02550 -0.00990 0.00000 -0.11911 -0.11961 -0.09411 D10 -2.69731 -0.02009 0.00000 -0.16699 -0.16488 -2.86219 D11 -3.07194 0.00584 0.00000 -0.03028 -0.03347 -3.10540 D12 0.48844 -0.00435 0.00000 -0.07816 -0.07874 0.40971 D13 -0.28823 0.00072 0.00000 0.14864 0.14867 -0.13956 D14 1.82477 -0.01711 0.00000 0.11829 0.12099 1.94576 D15 -2.44207 -0.00099 0.00000 0.10741 0.10832 -2.33375 D16 2.44796 0.01116 0.00000 0.18140 0.18070 2.62867 D17 -1.72223 -0.00667 0.00000 0.15106 0.15303 -1.56920 D18 0.29412 0.00946 0.00000 0.14018 0.14036 0.43448 D19 0.49039 0.00867 0.00000 -0.09029 -0.08882 0.40157 D20 2.57890 -0.00049 0.00000 -0.07334 -0.07245 2.50646 D21 -1.66520 -0.00012 0.00000 -0.07797 -0.07687 -1.74207 D22 -1.68134 0.01196 0.00000 0.00219 0.00297 -1.67837 D23 0.40718 0.00280 0.00000 0.01914 0.01934 0.42652 D24 2.44626 0.00317 0.00000 0.01451 0.01491 2.46118 D25 2.61956 0.01173 0.00000 -0.03639 -0.03614 2.58343 D26 -1.57511 0.00258 0.00000 -0.01943 -0.01977 -1.59487 D27 0.46398 0.00295 0.00000 -0.02406 -0.02419 0.43978 D28 -0.54156 0.01707 0.00000 0.10605 0.10680 -0.43476 D29 1.65319 0.01509 0.00000 0.05155 0.05039 1.70358 D30 -2.58551 0.00788 0.00000 0.09395 0.09395 -2.49156 D31 -0.54254 -0.00503 0.00000 0.03171 0.03252 -0.51001 D32 -3.00652 -0.01293 0.00000 -0.08488 -0.08544 -3.09196 D33 -2.60687 0.00120 0.00000 0.00786 0.00904 -2.59783 D34 1.21233 -0.00670 0.00000 -0.10874 -0.10892 1.10341 D35 1.64815 0.00093 0.00000 0.01866 0.01942 1.66757 D36 -0.81583 -0.00698 0.00000 -0.09794 -0.09854 -0.91438 D37 -0.49658 0.07216 0.00000 -0.03136 -0.03365 -0.53023 D38 -0.03724 0.00450 0.00000 0.04078 0.04074 0.00350 D39 2.59457 0.02623 0.00000 0.03981 0.04037 2.63494 D40 3.08348 -0.00517 0.00000 0.01374 0.01344 3.09692 D41 -0.56790 0.01656 0.00000 0.01277 0.01307 -0.55483 D42 0.02470 0.00237 0.00000 -0.02978 -0.02995 -0.00526 D43 -3.10089 0.00980 0.00000 -0.00906 -0.00905 -3.10994 D44 0.03331 -0.00870 0.00000 -0.03356 -0.03377 -0.00045 D45 2.51528 -0.00008 0.00000 0.04874 0.05004 2.56533 D46 -2.56652 -0.01186 0.00000 -0.08292 -0.08257 -2.64909 D47 -0.08455 -0.00324 0.00000 -0.00063 0.00124 -0.08331 D48 2.43927 0.00570 0.00000 0.07565 0.07583 2.51510 D49 -1.29704 0.01131 0.00000 0.09936 0.09861 -1.19843 D50 -0.01873 0.00994 0.00000 0.01573 0.01595 -0.00278 D51 -3.12974 0.00251 0.00000 0.03359 0.03331 -3.09642 D52 -2.49912 -0.00109 0.00000 -0.09177 -0.09051 -2.58963 D53 0.67306 -0.00851 0.00000 -0.07392 -0.07314 0.59992 D54 -0.00407 -0.00740 0.00000 0.00897 0.00906 0.00499 D55 3.11308 -0.00147 0.00000 -0.00502 -0.00438 3.10870 Item Value Threshold Converged? Maximum Force 0.072155 0.000450 NO RMS Force 0.015624 0.000300 NO Maximum Displacement 0.468268 0.001800 NO RMS Displacement 0.079579 0.001200 NO Predicted change in Energy=-2.856538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188986 0.634542 -1.094094 2 6 0 -1.152082 -0.760530 -1.250459 3 6 0 0.070519 -1.390034 -1.158375 4 6 0 1.394561 -0.752068 -1.018274 5 6 0 1.346391 0.757704 -1.171708 6 6 0 -0.003412 1.331676 -0.886888 7 1 0 -2.124350 1.217849 -1.035989 8 1 0 -2.078157 -1.349978 -1.318355 9 1 0 0.092804 -2.423188 -1.556354 10 1 0 1.782829 -0.990109 0.017938 11 1 0 2.093567 1.194763 -0.453328 12 1 0 -0.020795 2.425797 -1.055712 13 1 0 2.127939 -1.216715 -1.730542 14 1 0 1.662528 1.086072 -2.198481 15 6 0 -1.499562 -1.178836 1.266815 16 6 0 -0.109482 -0.757795 1.028173 17 6 0 -0.067749 0.645577 1.045490 18 6 0 -1.466435 1.104920 1.300497 19 1 0 0.774717 -1.358210 1.317264 20 1 0 0.786489 1.224501 1.407345 21 8 0 -2.295698 -0.019552 1.423363 22 8 0 -2.102931 -2.239061 1.316621 23 8 0 -2.015816 2.192690 1.376950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404292 0.000000 3 C 2.385244 1.378226 0.000000 4 C 2.933113 2.557220 1.476386 0.000000 5 C 2.539553 2.924654 2.498160 1.518313 0.000000 6 C 1.390868 2.414322 2.736215 2.512684 1.494167 7 H 1.103870 2.214788 3.410788 4.032818 3.503740 8 H 2.186147 1.099852 2.154996 3.536569 4.023849 9 H 3.347593 2.099463 1.107381 2.185576 3.440567 10 H 3.564799 3.205501 2.115575 1.131880 2.158839 11 H 3.391104 3.872057 3.357229 2.144277 1.124884 12 H 2.138864 3.386800 3.818303 3.479003 2.159905 13 H 3.851521 3.346211 2.142521 1.122972 2.195779 14 H 3.091064 3.497243 3.122084 2.200785 1.123402 15 C 2.993107 2.575343 2.896775 3.712103 4.218534 16 C 2.758251 2.505830 2.283225 2.539709 3.042331 17 C 2.415598 2.902464 3.003306 2.889789 2.632172 18 C 2.456074 3.175862 3.825319 4.124367 3.760897 19 H 3.693485 3.265421 2.574042 2.491255 3.316456 20 H 3.241565 3.842177 3.732468 3.187507 2.680094 21 O 2.826701 3.001038 3.760661 4.485107 4.539089 22 O 3.860626 3.111281 3.401519 4.460419 5.202903 23 O 3.036039 4.046088 4.859689 5.102879 4.456375 6 7 8 9 10 6 C 0.000000 7 H 2.129217 0.000000 8 H 3.417894 2.583718 0.000000 9 H 3.815291 4.294613 2.433412 0.000000 10 H 3.065951 4.609977 4.101512 2.718142 0.000000 11 H 2.145703 4.258034 4.962586 4.278935 2.256616 12 H 1.107206 2.425793 4.307923 4.876085 4.009264 13 H 3.427639 4.948886 4.228346 2.372276 1.796563 14 H 2.134468 3.963483 4.549910 3.897597 3.039328 15 C 3.630368 3.381917 2.654650 3.471934 3.517016 16 C 2.836300 3.496230 3.119704 3.081271 2.157633 17 C 2.051574 2.981553 3.689410 4.026498 2.675064 18 C 2.641308 2.429973 3.641307 4.800038 4.073305 19 H 3.563602 4.536350 3.883998 3.139564 1.685240 20 H 2.428772 3.800382 4.718430 4.750825 2.797792 21 O 3.523869 2.758430 3.055221 4.512329 4.421716 22 O 4.691865 4.181562 2.781039 3.620655 4.283175 23 O 3.148980 2.604683 4.451860 5.861474 5.138757 11 12 13 14 15 11 H 0.000000 12 H 2.519690 0.000000 13 H 2.729045 4.282564 0.000000 14 H 1.800880 2.436055 2.395496 0.000000 15 C 4.637180 4.535886 4.705779 5.209308 0.000000 16 C 3.295565 3.806008 3.581504 4.117178 1.471920 17 C 2.686884 2.754349 3.999442 3.702869 2.329711 18 C 3.969582 3.063708 5.243731 4.693997 2.284244 19 H 3.375208 4.536801 3.337717 4.373006 2.281900 20 H 2.274080 2.856828 4.195874 3.713299 3.319910 21 O 4.925665 4.159414 5.563172 5.477929 1.415018 22 O 5.703899 5.632420 5.313253 6.131160 1.220906 23 O 4.607907 3.154725 6.200909 5.247716 3.412599 16 17 18 19 20 16 C 0.000000 17 C 1.404099 0.000000 18 C 2.320601 1.494104 0.000000 19 H 1.107194 2.190610 3.330173 0.000000 20 H 2.208174 1.093533 2.258624 2.584308 0.000000 21 O 2.341093 2.355619 1.402573 3.351225 3.323823 22 O 2.500238 3.540708 3.404056 3.009445 4.511456 23 O 3.530031 2.509660 1.221028 4.516584 2.965000 21 22 23 21 O 0.000000 22 O 2.230420 0.000000 23 O 2.230360 4.433018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421944 -0.619759 1.312047 2 6 0 0.579324 0.775248 1.347033 3 6 0 1.445464 1.351756 0.443182 4 6 0 2.331992 0.657008 -0.511339 5 6 0 2.369313 -0.846366 -0.302181 6 6 0 1.159225 -1.369125 0.401342 7 1 0 -0.327797 -1.164801 1.911502 8 1 0 -0.057999 1.403706 1.986201 9 1 0 1.745222 2.390307 0.683700 10 1 0 1.940513 0.859494 -1.553882 11 1 0 2.444512 -1.327252 -1.316310 12 1 0 1.237582 -2.458266 0.584471 13 1 0 3.361757 1.104017 -0.482476 14 1 0 3.280235 -1.168438 0.270988 15 6 0 -1.341045 1.160806 -0.325067 16 6 0 -0.150041 0.687052 -1.048679 17 6 0 -0.156561 -0.716923 -1.031242 18 6 0 -1.381346 -1.122593 -0.277796 19 1 0 0.331648 1.244862 -1.874938 20 1 0 0.232384 -1.337347 -1.843406 21 8 0 -2.062568 0.032788 0.132378 22 8 0 -1.805931 2.244006 -0.006990 23 8 0 -1.863710 -2.187906 0.073405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852774 0.9428431 0.6916087 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1799917093 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.919773567352E-02 A.U. after 16 cycles Convg = 0.5512D-08 -V/T = 0.9998 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 -0.001966381 0.010435152 -0.023957434 2 6 0.004628063 0.006378287 -0.005796263 3 6 -0.008396356 -0.008983753 -0.019271094 4 6 0.008232921 0.004786646 -0.007907122 5 6 0.001827730 -0.001483379 0.001254620 6 6 0.006045690 -0.000844394 -0.025286217 7 1 -0.003655173 -0.005582719 -0.005371102 8 1 -0.001171486 0.000901923 -0.004724519 9 1 0.002027427 -0.006309747 0.015447078 10 1 0.013303174 -0.000549017 -0.011857859 11 1 0.000454588 0.002426593 -0.001700772 12 1 -0.002213932 0.001932748 0.015720675 13 1 -0.000922102 0.002760226 -0.002607347 14 1 -0.000750112 -0.002519423 -0.001135744 15 6 -0.005010330 -0.001918438 -0.000031647 16 6 0.011648621 -0.005079071 0.035898935 17 6 -0.000740640 0.001543157 0.027309197 18 6 -0.003249711 0.003561749 0.008175903 19 1 -0.015660970 -0.004414698 0.000087761 20 1 0.000534189 0.003493380 -0.004477965 21 8 -0.004833575 -0.001656048 0.003732364 22 8 0.000196881 -0.001480129 0.002674909 23 8 -0.000328517 0.002600956 0.003823642 ------------------------------------------------------------------- Cartesian Forces: Max 0.035898935 RMS 0.009179812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051170869 RMS 0.011981010 Search for a saddle point. Step number 6 out of a maximum of 129 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 --- -0.30544 -0.00009 0.00093 0.00678 0.01001 Eigenvalues --- 0.01451 0.01775 0.02006 0.02237 0.02529 Eigenvalues --- 0.03128 0.03222 0.03847 0.03964 0.04122 Eigenvalues --- 0.04471 0.04930 0.05705 0.07200 0.07356 Eigenvalues --- 0.08124 0.08566 0.08974 0.09054 0.09539 Eigenvalues --- 0.10396 0.11123 0.12078 0.13733 0.14852 Eigenvalues --- 0.17374 0.18276 0.21130 0.22047 0.25120 Eigenvalues --- 0.26532 0.28826 0.31328 0.31693 0.32043 Eigenvalues --- 0.33195 0.34353 0.34786 0.35226 0.36513 Eigenvalues --- 0.37010 0.37635 0.38954 0.40293 0.41388 Eigenvalues --- 0.43254 0.45913 0.48076 0.51830 0.59188 Eigenvalues --- 0.69107 0.76602 0.88935 1.16415 1.18950 Eigenvalues --- 1.37527 2.23405 6.96266 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D31 1 -0.26588 -0.25534 0.24089 -0.22043 0.21283 D7 R16 R2 D48 R4 1 -0.20343 0.20141 -0.18351 -0.17845 -0.17330 RFO step: Lambda0=4.003513791D-03 Lambda=-3.30632410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.06275304 RMS(Int)= 0.00435346 Iteration 2 RMS(Cart)= 0.00616850 RMS(Int)= 0.00070123 Iteration 3 RMS(Cart)= 0.00001407 RMS(Int)= 0.00070114 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65373 0.00371 0.00000 -0.01972 -0.01938 2.63435 R2 2.62836 -0.00623 0.00000 0.00087 0.00151 2.62987 R3 2.08601 -0.00850 0.00000 0.01799 0.01800 2.10401 R4 2.60447 0.00298 0.00000 0.02016 0.01985 2.62432 R5 2.07842 0.00079 0.00000 -0.00006 -0.00006 2.07836 R6 2.78997 0.00646 0.00000 0.01497 0.01439 2.80435 R7 2.09265 0.00038 0.00000 -0.00138 -0.00138 2.09126 R8 2.86920 -0.00067 0.00000 -0.00302 -0.00331 2.86589 R9 2.13894 0.01881 0.00000 -0.01274 -0.01268 2.12626 R10 2.12211 -0.00009 0.00000 -0.00292 -0.00292 2.11919 R11 2.82357 -0.00960 0.00000 -0.00623 -0.00597 2.81760 R12 2.12572 0.00016 0.00000 -0.00036 -0.00036 2.12536 R13 2.12292 0.00009 0.00000 -0.00172 -0.00172 2.12120 R14 2.09232 -0.00045 0.00000 -0.00230 -0.00230 2.09002 R15 4.59198 0.04111 0.00000 0.12411 0.12405 4.71604 R16 3.18464 0.04645 0.00000 0.22458 0.22462 3.40926 R17 2.78153 0.01142 0.00000 0.02797 0.02796 2.80949 R18 2.67400 0.00264 0.00000 -0.00208 -0.00212 2.67188 R19 2.30718 0.00130 0.00000 -0.00038 -0.00038 2.30680 R20 2.65336 0.01167 0.00000 0.02452 0.02455 2.67792 R21 2.09229 0.00211 0.00000 -0.03456 -0.03459 2.05771 R22 2.82345 0.01116 0.00000 -0.00249 -0.00247 2.82097 R23 2.06648 0.00078 0.00000 0.00118 0.00118 2.06766 R24 2.65048 0.00066 0.00000 0.00761 0.00760 2.65807 R25 2.30741 0.00270 0.00000 0.00013 0.00013 2.30754 A1 2.08532 0.00454 0.00000 -0.00624 -0.00915 2.07617 A2 2.15685 -0.00053 0.00000 -0.02587 -0.02751 2.12934 A3 2.03709 -0.00518 0.00000 0.02190 0.01980 2.05690 A4 2.05966 0.00025 0.00000 -0.01659 -0.01846 2.04120 A5 2.11433 -0.00154 0.00000 0.00856 0.00911 2.12344 A6 2.10164 -0.00009 0.00000 0.00311 0.00361 2.10525 A7 2.21996 -0.01308 0.00000 0.00268 -0.00001 2.21995 A8 2.00421 0.01182 0.00000 0.04893 0.05011 2.05432 A9 2.00337 0.00348 0.00000 -0.04120 -0.04020 1.96316 A10 1.97321 0.00926 0.00000 0.01266 0.01035 1.98356 A11 1.87930 0.00400 0.00000 -0.04706 -0.04654 1.83276 A12 1.92485 -0.00199 0.00000 0.01188 0.01259 1.93744 A13 1.88864 -0.01534 0.00000 0.00753 0.00817 1.89681 A14 1.94772 -0.00480 0.00000 0.00660 0.00697 1.95469 A15 1.84380 0.00885 0.00000 0.00552 0.00509 1.84889 A16 1.97293 -0.00447 0.00000 -0.02812 -0.03005 1.94288 A17 1.87627 -0.00002 0.00000 0.00498 0.00524 1.88151 A18 1.95421 0.00238 0.00000 0.00911 0.00982 1.96403 A19 1.90610 -0.00294 0.00000 0.00529 0.00612 1.91223 A20 1.89248 0.00564 0.00000 0.00625 0.00660 1.89907 A21 1.85793 -0.00063 0.00000 0.00432 0.00400 1.86193 A22 2.15209 0.00130 0.00000 0.01251 0.01075 2.16283 A23 2.04789 -0.00346 0.00000 -0.00423 -0.00467 2.04322 A24 1.94413 0.00791 0.00000 0.02319 0.02331 1.96744 A25 2.14906 0.03439 0.00000 -0.03809 -0.03773 2.11134 A26 1.89119 0.00838 0.00000 0.00775 0.00765 1.89884 A27 2.37710 -0.00454 0.00000 -0.01782 -0.01792 2.35918 A28 2.01405 -0.00415 0.00000 0.01107 0.01098 2.02503 A29 1.88806 -0.01168 0.00000 -0.01556 -0.01540 1.87266 A30 2.16125 -0.01221 0.00000 -0.03029 -0.03028 2.13097 A31 2.11186 0.02827 0.00000 0.04935 0.04932 2.16118 A32 1.85621 0.00531 0.00000 0.00353 0.00341 1.85962 A33 2.16088 0.00131 0.00000 0.01678 0.01665 2.17753 A34 2.10836 0.00051 0.00000 -0.00025 -0.00064 2.10772 A35 1.89859 -0.00133 0.00000 0.00703 0.00697 1.90556 A36 2.35431 0.00061 0.00000 -0.00794 -0.00806 2.34624 A37 2.02943 0.00105 0.00000 0.00194 0.00182 2.03125 A38 1.72942 0.05117 0.00000 0.00795 0.00820 1.73762 A39 1.89071 -0.00065 0.00000 -0.00268 -0.00270 1.88801 D1 0.02709 0.01035 0.00000 -0.02974 -0.02864 -0.00155 D2 3.03739 -0.00154 0.00000 -0.07209 -0.07090 2.96649 D3 -3.01623 0.02522 0.00000 0.09654 0.09544 -2.92079 D4 -0.00593 0.01333 0.00000 0.05419 0.05318 0.04725 D5 0.29172 -0.00464 0.00000 0.13684 0.13741 0.42913 D6 2.84321 0.00892 0.00000 0.20475 0.20485 3.04805 D7 -2.94151 -0.01829 0.00000 0.01654 0.01592 -2.92559 D8 -0.39003 -0.00473 0.00000 0.08446 0.08336 -0.30667 D9 -0.09411 -0.00596 0.00000 -0.11774 -0.11689 -0.21100 D10 -2.86219 -0.01456 0.00000 -0.14407 -0.14416 -3.00634 D11 -3.10540 0.00596 0.00000 -0.07615 -0.07555 3.10223 D12 0.40971 -0.00265 0.00000 -0.10249 -0.10282 0.30689 D13 -0.13956 -0.00276 0.00000 0.14960 0.14989 0.01032 D14 1.94576 -0.01356 0.00000 0.13517 0.13533 2.08109 D15 -2.33375 -0.00187 0.00000 0.12182 0.12207 -2.21169 D16 2.62867 0.00735 0.00000 0.19224 0.19205 2.82072 D17 -1.56920 -0.00345 0.00000 0.17781 0.17750 -1.39170 D18 0.43448 0.00824 0.00000 0.16447 0.16424 0.59871 D19 0.40157 0.00712 0.00000 -0.04914 -0.04976 0.35181 D20 2.50646 0.00067 0.00000 -0.05651 -0.05699 2.44947 D21 -1.74207 0.00120 0.00000 -0.04319 -0.04331 -1.78538 D22 -1.67837 0.00673 0.00000 -0.00323 -0.00346 -1.68183 D23 0.42652 0.00028 0.00000 -0.01060 -0.01069 0.41583 D24 2.46118 0.00081 0.00000 0.00273 0.00299 2.46417 D25 2.58343 0.00787 0.00000 -0.01809 -0.01862 2.56481 D26 -1.59487 0.00142 0.00000 -0.02546 -0.02584 -1.62072 D27 0.43978 0.00195 0.00000 -0.01214 -0.01216 0.42762 D28 -0.43476 0.01096 0.00000 0.00425 0.00521 -0.42954 D29 1.70358 0.01548 0.00000 -0.00398 -0.00485 1.69873 D30 -2.49156 0.00681 0.00000 0.01053 0.01039 -2.48117 D31 -0.51001 -0.00221 0.00000 -0.08907 -0.08915 -0.59916 D32 -3.09196 -0.01183 0.00000 -0.14553 -0.14593 3.04529 D33 -2.59783 0.00271 0.00000 -0.08092 -0.08076 -2.67859 D34 1.10341 -0.00691 0.00000 -0.13738 -0.13754 0.96587 D35 1.66757 0.00196 0.00000 -0.09231 -0.09253 1.57504 D36 -0.91438 -0.00766 0.00000 -0.14877 -0.14931 -1.06369 D37 -0.53023 0.04323 0.00000 -0.02033 -0.02059 -0.55082 D38 0.00350 0.00590 0.00000 0.00011 0.00005 0.00356 D39 2.63494 0.02304 0.00000 0.02274 0.02277 2.65771 D40 3.09692 -0.00302 0.00000 0.02925 0.02905 3.12597 D41 -0.55483 0.01412 0.00000 0.05188 0.05177 -0.50306 D42 -0.00526 0.00165 0.00000 0.00991 0.00992 0.00467 D43 -3.10994 0.00858 0.00000 -0.01154 -0.01194 -3.12188 D44 -0.00045 -0.01052 0.00000 -0.00935 -0.00934 -0.00979 D45 2.56533 0.00148 0.00000 0.02245 0.02270 2.58803 D46 -2.64909 -0.01346 0.00000 -0.00424 -0.00434 -2.65342 D47 -0.08331 -0.00146 0.00000 0.02756 0.02770 -0.05561 D48 2.51510 -0.00778 0.00000 0.00483 0.00488 2.51997 D49 -1.19843 -0.00146 0.00000 0.00848 0.00838 -1.19005 D50 -0.00278 0.01180 0.00000 0.01569 0.01580 0.01302 D51 -3.09642 0.00251 0.00000 -0.01308 -0.01305 -3.10947 D52 -2.58963 -0.00001 0.00000 -0.02172 -0.02154 -2.61117 D53 0.59992 -0.00930 0.00000 -0.05049 -0.05039 0.54952 D54 0.00499 -0.00821 0.00000 -0.01573 -0.01583 -0.01084 D55 3.10870 -0.00087 0.00000 0.00666 0.00682 3.11553 Item Value Threshold Converged? Maximum Force 0.051171 0.000450 NO RMS Force 0.011981 0.000300 NO Maximum Displacement 0.381103 0.001800 NO RMS Displacement 0.064768 0.001200 NO Predicted change in Energy=-2.216469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161886 0.640199 -1.176163 2 6 0 -1.145007 -0.748250 -1.299705 3 6 0 0.080024 -1.380314 -1.131293 4 6 0 1.418906 -0.742432 -1.078797 5 6 0 1.379357 0.767281 -1.217246 6 6 0 0.027167 1.306021 -0.894065 7 1 0 -2.112430 1.213236 -1.088175 8 1 0 -2.074017 -1.333879 -1.359528 9 1 0 0.135474 -2.462763 -1.354683 10 1 0 1.824956 -1.000515 -0.061684 11 1 0 2.136263 1.197808 -0.505435 12 1 0 -0.003175 2.411594 -0.892784 13 1 0 2.118067 -1.213835 -1.818087 14 1 0 1.670458 1.112739 -2.244819 15 6 0 -1.534038 -1.178273 1.289422 16 6 0 -0.129044 -0.760127 1.041480 17 6 0 -0.099204 0.656298 1.073077 18 6 0 -1.499685 1.105489 1.328651 19 1 0 0.717849 -1.390376 1.308392 20 1 0 0.751341 1.254975 1.412699 21 8 0 -2.329755 -0.022271 1.461476 22 8 0 -2.120396 -2.246870 1.355810 23 8 0 -2.044341 2.194278 1.423356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394037 0.000000 3 C 2.372094 1.388729 0.000000 4 C 2.929443 2.573418 1.483999 0.000000 5 C 2.544750 2.945512 2.511537 1.516563 0.000000 6 C 1.391669 2.399700 2.697307 2.483389 1.491008 7 H 1.113394 2.197289 3.396354 4.036714 3.522515 8 H 2.182336 1.099819 2.166597 3.553749 4.044862 9 H 3.367994 2.140609 1.106649 2.163989 3.464002 10 H 3.585419 3.227540 2.081610 1.125168 2.158468 11 H 3.411537 3.896759 3.356565 2.146596 1.124693 12 H 2.135591 3.384372 3.800312 3.464793 2.172656 13 H 3.821989 3.336636 2.157086 1.121426 2.198072 14 H 3.063902 3.504763 3.159863 2.205571 1.122491 15 C 3.086170 2.653270 2.916483 3.810288 4.307718 16 C 2.818796 2.552149 2.269203 2.625269 3.116102 17 C 2.487696 2.948992 3.006519 2.981890 2.728377 18 C 2.569960 3.235799 3.837450 4.210557 3.858090 19 H 3.718824 3.268749 2.521702 2.570989 3.387023 20 H 3.277284 3.868614 3.723884 3.262335 2.747519 21 O 2.959717 3.091082 3.791275 4.585202 4.642893 22 O 3.957878 3.201407 3.431974 4.551626 5.287153 23 O 3.154582 4.108811 4.880253 5.184508 4.553110 6 7 8 9 10 6 C 0.000000 7 H 2.150387 0.000000 8 H 3.405980 2.561816 0.000000 9 H 3.798372 4.317067 2.481180 0.000000 10 H 3.040561 4.632212 4.122806 2.581543 0.000000 11 H 2.147331 4.288498 4.986519 4.257247 2.264166 12 H 1.105990 2.433762 4.305206 4.898155 3.959201 13 H 3.402257 4.931587 4.218799 2.388565 1.793425 14 H 2.135954 3.957040 4.559690 3.991583 3.042333 15 C 3.657416 3.421523 2.707901 3.380602 3.624904 16 C 2.835437 3.516164 3.142762 2.951361 2.256740 17 C 2.075514 3.005706 3.711908 3.959499 2.781205 18 C 2.704063 2.495619 3.675144 4.754623 4.173909 19 H 3.549425 4.531314 3.862060 2.929358 1.804103 20 H 2.418304 3.802275 4.729700 4.675390 2.900636 21 O 3.587201 2.841554 3.121503 4.468121 4.531953 22 O 4.721970 4.236208 2.865094 3.533034 4.373613 23 O 3.232737 2.697196 4.493686 5.844409 5.232925 11 12 13 14 15 11 H 0.000000 12 H 2.490082 0.000000 13 H 2.745798 4.301115 0.000000 14 H 1.802683 2.513179 2.407364 0.000000 15 C 4.726349 4.471320 4.795388 5.292295 0.000000 16 C 3.370173 3.717127 3.665035 4.188746 1.486717 17 C 2.789667 2.637213 4.095427 3.787938 2.339061 18 C 4.073390 2.979971 5.326289 4.776981 2.284357 19 H 3.464183 4.451969 3.430255 4.449535 2.261933 20 H 2.366541 2.687436 4.289632 3.773916 3.340487 21 O 5.030173 4.108432 5.653183 5.570150 1.413898 22 O 5.783527 5.589283 5.394938 6.214666 1.220706 23 O 4.710694 3.094849 6.280751 5.331507 3.413568 16 17 18 19 20 16 C 0.000000 17 C 1.417092 0.000000 18 C 2.332733 1.492795 0.000000 19 H 1.088891 2.216264 3.338743 0.000000 20 H 2.230139 1.094159 2.257549 2.647619 0.000000 21 O 2.358803 2.363613 1.406592 3.344104 3.335699 22 O 2.504933 3.548738 3.409448 2.965040 4.529131 23 O 3.541567 2.504324 1.221098 4.526881 2.949279 21 22 23 21 O 0.000000 22 O 2.236926 0.000000 23 O 2.235174 4.442313 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521636 -0.622003 1.347788 2 6 0 0.632753 0.767391 1.371811 3 6 0 1.435298 1.351542 0.400597 4 6 0 2.385646 0.665424 -0.509532 5 6 0 2.432103 -0.838438 -0.319252 6 6 0 1.206539 -1.335861 0.368984 7 1 0 -0.248714 -1.162698 1.942647 8 1 0 -0.009349 1.386888 2.014873 9 1 0 1.638533 2.436075 0.485186 10 1 0 2.007325 0.886001 -1.545978 11 1 0 2.510958 -1.311486 -1.336574 12 1 0 1.170662 -2.439405 0.433148 13 1 0 3.405370 1.128138 -0.449068 14 1 0 3.333393 -1.170876 0.261393 15 6 0 -1.387765 1.152745 -0.304151 16 6 0 -0.184358 0.690562 -1.044776 17 6 0 -0.199467 -0.726381 -1.030814 18 6 0 -1.414470 -1.131098 -0.263736 19 1 0 0.271696 1.284138 -1.835576 20 1 0 0.196601 -1.362405 -1.828176 21 8 0 -2.106307 0.022207 0.148273 22 8 0 -1.854989 2.239763 -0.003787 23 8 0 -1.894199 -2.201677 0.075090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832065 0.9066153 0.6725411 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3441823318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.290317117668E-01 A.U. after 15 cycles Convg = 0.4184D-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 -0.007249757 0.014764899 -0.007248943 2 6 0.013960016 -0.005623825 -0.004482965 3 6 -0.008416329 -0.008147651 -0.012879498 4 6 0.000354996 0.002204845 -0.003458270 5 6 -0.002135221 -0.004458532 0.004521154 6 6 0.000661845 0.011653293 -0.013925723 7 1 0.003579175 -0.005581872 -0.006704239 8 1 -0.000198487 0.000405244 -0.004299570 9 1 -0.002613838 -0.002341438 0.011559451 10 1 0.013235013 -0.000047368 -0.004493168 11 1 0.000040130 0.002369529 -0.001502674 12 1 -0.000794178 0.000869966 0.008874477 13 1 -0.001963755 0.002420957 -0.003351912 14 1 -0.000932285 -0.002651091 -0.001098382 15 6 0.003524261 0.001860031 -0.001077430 16 6 -0.006010845 0.009105830 0.021676723 17 6 0.000293185 -0.012289569 0.011618103 18 6 -0.001229356 0.000278509 0.004504111 19 1 -0.003320600 -0.005877134 0.001119912 20 1 -0.000234783 0.001218132 -0.003354586 21 8 0.000329305 -0.000845370 0.000540164 22 8 -0.000402555 0.000205063 0.001510863 23 8 -0.000475939 0.000507550 0.001952401 ------------------------------------------------------------------- Cartesian Forces: Max 0.021676723 RMS 0.006385252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027202182 RMS 0.006417838 Search for a saddle point. Step number 7 out of a maximum of 129 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 --- -0.29460 0.00000 0.00179 0.00838 0.01077 Eigenvalues --- 0.01502 0.01780 0.01933 0.02337 0.02723 Eigenvalues --- 0.03097 0.03231 0.03863 0.03946 0.04120 Eigenvalues --- 0.04477 0.04962 0.05683 0.07062 0.07325 Eigenvalues --- 0.08102 0.08530 0.08950 0.08974 0.09466 Eigenvalues --- 0.10369 0.11035 0.11985 0.13639 0.14737 Eigenvalues --- 0.17357 0.18265 0.20714 0.22047 0.24979 Eigenvalues --- 0.26491 0.28757 0.31318 0.31691 0.32017 Eigenvalues --- 0.33165 0.34353 0.34793 0.35219 0.36557 Eigenvalues --- 0.37023 0.37675 0.38940 0.40293 0.41375 Eigenvalues --- 0.43248 0.45787 0.48001 0.51753 0.59026 Eigenvalues --- 0.68827 0.76296 0.88763 1.16372 1.18948 Eigenvalues --- 1.37335 2.23154 6.95021 Eigenvectors required to have negative eigenvalues: R20 R16 R1 D5 D46 1 -0.26494 0.24068 0.24001 -0.23458 -0.22581 D7 D31 R2 R15 D48 1 -0.21330 0.19973 -0.18660 0.18164 -0.17995 RFO step: Lambda0=3.911143401D-03 Lambda=-1.60633063D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06559567 RMS(Int)= 0.00308971 Iteration 2 RMS(Cart)= 0.00415102 RMS(Int)= 0.00082983 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00082980 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 0.01211 0.00000 -0.00783 -0.00777 2.62658 R2 2.62987 -0.00400 0.00000 0.02468 0.02466 2.65453 R3 2.10401 -0.00970 0.00000 -0.04455 -0.04454 2.05947 R4 2.62432 -0.00450 0.00000 0.01398 0.01408 2.63840 R5 2.07836 0.00019 0.00000 -0.00017 -0.00017 2.07818 R6 2.80435 0.00371 0.00000 0.01314 0.01313 2.81749 R7 2.09126 -0.00017 0.00000 -0.00484 -0.00484 2.08642 R8 2.86589 0.00438 0.00000 -0.00125 -0.00134 2.86455 R9 2.12626 0.01384 0.00000 -0.00811 -0.00804 2.11822 R10 2.11919 -0.00003 0.00000 -0.00016 -0.00016 2.11903 R11 2.81760 -0.00288 0.00000 0.00389 0.00388 2.82148 R12 2.12536 -0.00002 0.00000 -0.00180 -0.00180 2.12356 R13 2.12120 -0.00005 0.00000 0.00085 0.00085 2.12205 R14 2.09002 0.00090 0.00000 0.00216 0.00216 2.09217 R15 4.71604 0.02085 0.00000 0.21317 0.21310 4.92913 R16 3.40926 0.02273 0.00000 0.11279 0.11283 3.52209 R17 2.80949 -0.00111 0.00000 -0.01095 -0.01094 2.79855 R18 2.67188 -0.00161 0.00000 -0.00426 -0.00430 2.66758 R19 2.30680 0.00010 0.00000 0.00003 0.00003 2.30683 R20 2.67792 -0.00737 0.00000 0.02693 0.02698 2.70489 R21 2.05771 0.00358 0.00000 0.03271 0.03268 2.09039 R22 2.82097 0.00349 0.00000 -0.00022 -0.00021 2.82077 R23 2.06766 -0.00056 0.00000 0.00386 0.00386 2.07152 R24 2.65807 -0.00283 0.00000 -0.00189 -0.00193 2.65614 R25 2.30754 0.00082 0.00000 0.00006 0.00006 2.30760 A1 2.07617 0.00230 0.00000 -0.01917 -0.02235 2.05382 A2 2.12934 -0.00060 0.00000 0.02440 0.02531 2.15465 A3 2.05690 -0.00265 0.00000 -0.01402 -0.01267 2.04423 A4 2.04120 0.00651 0.00000 0.00889 0.00606 2.04727 A5 2.12344 -0.00395 0.00000 -0.00605 -0.00462 2.11882 A6 2.10525 -0.00319 0.00000 -0.00594 -0.00478 2.10047 A7 2.21995 -0.01060 0.00000 -0.02568 -0.02809 2.19187 A8 2.05432 0.00418 0.00000 0.01437 0.01549 2.06981 A9 1.96316 0.00714 0.00000 0.01631 0.01759 1.98075 A10 1.98356 0.00258 0.00000 0.00794 0.00558 1.98914 A11 1.83276 0.00657 0.00000 -0.00467 -0.00420 1.82856 A12 1.93744 -0.00125 0.00000 -0.00069 0.00037 1.93781 A13 1.89681 -0.00792 0.00000 -0.00572 -0.00489 1.89192 A14 1.95469 -0.00247 0.00000 -0.00591 -0.00530 1.94939 A15 1.84889 0.00288 0.00000 0.00913 0.00866 1.85754 A16 1.94288 0.00612 0.00000 -0.01240 -0.01526 1.92761 A17 1.88151 -0.00128 0.00000 0.01716 0.01813 1.89964 A18 1.96403 -0.00216 0.00000 -0.01209 -0.01157 1.95246 A19 1.91223 -0.00341 0.00000 0.00687 0.00812 1.92034 A20 1.89907 -0.00050 0.00000 -0.00129 -0.00095 1.89812 A21 1.86193 0.00089 0.00000 0.00305 0.00274 1.86467 A22 2.16283 -0.00808 0.00000 -0.02725 -0.03102 2.13181 A23 2.04322 0.00215 0.00000 -0.00950 -0.00787 2.03535 A24 1.96744 0.00756 0.00000 0.02326 0.02452 1.99195 A25 2.11134 0.01974 0.00000 -0.06394 -0.06349 2.04785 A26 1.89884 0.00359 0.00000 0.01145 0.01149 1.91033 A27 2.35918 -0.00095 0.00000 -0.00223 -0.00226 2.35692 A28 2.02503 -0.00271 0.00000 -0.00932 -0.00936 2.01567 A29 1.87266 -0.00295 0.00000 -0.01215 -0.01213 1.86053 A30 2.13097 -0.00536 0.00000 0.04995 0.05005 2.18102 A31 2.16118 0.01158 0.00000 -0.02258 -0.02311 2.13808 A32 1.85962 0.00297 0.00000 0.00219 0.00210 1.86172 A33 2.17753 0.00016 0.00000 -0.01697 -0.01714 2.16039 A34 2.10772 0.00052 0.00000 -0.00458 -0.00507 2.10265 A35 1.90556 -0.00182 0.00000 -0.00278 -0.00278 1.90278 A36 2.34624 0.00153 0.00000 0.00354 0.00346 2.34970 A37 2.03125 0.00035 0.00000 -0.00046 -0.00054 2.03070 A38 1.73762 0.01721 0.00000 0.06299 0.06330 1.80092 A39 1.88801 -0.00187 0.00000 0.00126 0.00127 1.88928 D1 -0.00155 0.00451 0.00000 -0.03750 -0.03683 -0.03838 D2 2.96649 0.00017 0.00000 -0.05811 -0.05763 2.90886 D3 -2.92079 0.00987 0.00000 0.01081 0.01157 -2.90922 D4 0.04725 0.00553 0.00000 -0.00979 -0.00923 0.03802 D5 0.42913 -0.00326 0.00000 0.16047 0.16003 0.58916 D6 3.04805 0.00272 0.00000 0.13772 0.13736 -3.09777 D7 -2.92559 -0.00816 0.00000 0.11913 0.11972 -2.80587 D8 -0.30667 -0.00218 0.00000 0.09638 0.09705 -0.20961 D9 -0.21100 -0.00348 0.00000 -0.11410 -0.11338 -0.32438 D10 -3.00634 -0.00778 0.00000 -0.13639 -0.13614 3.14070 D11 3.10223 0.00091 0.00000 -0.09369 -0.09281 3.00942 D12 0.30689 -0.00339 0.00000 -0.11597 -0.11557 0.19132 D13 0.01032 0.00012 0.00000 0.13663 0.13623 0.14655 D14 2.08109 -0.00389 0.00000 0.13097 0.13058 2.21167 D15 -2.21169 0.00244 0.00000 0.13879 0.13859 -2.07309 D16 2.82072 0.00396 0.00000 0.15815 0.15819 2.97891 D17 -1.39170 -0.00005 0.00000 0.15249 0.15254 -1.23916 D18 0.59871 0.00628 0.00000 0.16030 0.16055 0.75927 D19 0.35181 0.00417 0.00000 -0.01598 -0.01670 0.33511 D20 2.44947 0.00282 0.00000 -0.00401 -0.00444 2.44503 D21 -1.78538 0.00186 0.00000 0.00364 0.00362 -1.78176 D22 -1.68183 -0.00034 0.00000 -0.01115 -0.01157 -1.69340 D23 0.41583 -0.00168 0.00000 0.00082 0.00069 0.41652 D24 2.46417 -0.00264 0.00000 0.00847 0.00875 2.47292 D25 2.56481 0.00249 0.00000 -0.01534 -0.01607 2.54874 D26 -1.62072 0.00115 0.00000 -0.00337 -0.00380 -1.62452 D27 0.42762 0.00019 0.00000 0.00428 0.00426 0.43188 D28 -0.42954 0.00741 0.00000 0.00945 0.01052 -0.41902 D29 1.69873 0.00999 0.00000 0.01317 0.01218 1.71092 D30 -2.48117 0.00449 0.00000 0.00827 0.00815 -2.47303 D31 -0.59916 -0.00074 0.00000 -0.12532 -0.12515 -0.72432 D32 3.04529 -0.00531 0.00000 -0.09558 -0.09499 2.95030 D33 -2.67859 -0.00077 0.00000 -0.14332 -0.14327 -2.82185 D34 0.96587 -0.00534 0.00000 -0.11358 -0.11310 0.85276 D35 1.57504 0.00033 0.00000 -0.15007 -0.15055 1.42449 D36 -1.06369 -0.00424 0.00000 -0.12032 -0.12039 -1.18408 D37 -0.55082 0.02720 0.00000 0.00201 0.00169 -0.54912 D38 0.00356 0.00250 0.00000 0.00373 0.00375 0.00731 D39 2.65771 0.01228 0.00000 0.02311 0.02360 2.68131 D40 3.12597 -0.00200 0.00000 -0.00365 -0.00383 3.12214 D41 -0.50306 0.00778 0.00000 0.01573 0.01601 -0.48705 D42 0.00467 0.00089 0.00000 -0.00205 -0.00206 0.00261 D43 -3.12188 0.00441 0.00000 0.00371 0.00385 -3.11803 D44 -0.00979 -0.00463 0.00000 -0.00380 -0.00385 -0.01364 D45 2.58803 0.00218 0.00000 -0.03867 -0.03870 2.54933 D46 -2.65342 -0.00862 0.00000 -0.04894 -0.04844 -2.70186 D47 -0.05561 -0.00180 0.00000 -0.08380 -0.08329 -0.13889 D48 2.51997 -0.00139 0.00000 0.04631 0.04621 2.56619 D49 -1.19005 0.00485 0.00000 0.07691 0.07692 -1.11313 D50 0.01302 0.00536 0.00000 0.00269 0.00276 0.01577 D51 -3.10947 0.00140 0.00000 -0.01756 -0.01764 -3.12711 D52 -2.61117 -0.00094 0.00000 0.04066 0.04088 -2.57029 D53 0.54952 -0.00490 0.00000 0.02041 0.02049 0.57001 D54 -0.01084 -0.00377 0.00000 -0.00035 -0.00041 -0.01125 D55 3.11553 -0.00060 0.00000 0.01584 0.01584 3.13137 Item Value Threshold Converged? Maximum Force 0.027202 0.000450 NO RMS Force 0.006418 0.000300 NO Maximum Displacement 0.334376 0.001800 NO RMS Displacement 0.066732 0.001200 NO Predicted change in Energy=-9.590244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143819 0.645615 -1.245343 2 6 0 -1.119230 -0.739980 -1.352184 3 6 0 0.095550 -1.380237 -1.099780 4 6 0 1.437356 -0.730328 -1.109965 5 6 0 1.389132 0.780118 -1.228499 6 6 0 0.038864 1.290347 -0.846823 7 1 0 -2.063523 1.229342 -1.211803 8 1 0 -2.046425 -1.324038 -1.444836 9 1 0 0.139014 -2.480709 -1.177739 10 1 0 1.889684 -0.993154 -0.118620 11 1 0 2.172222 1.222210 -0.554615 12 1 0 -0.012029 2.389678 -0.725909 13 1 0 2.099456 -1.186478 -1.891606 14 1 0 1.624269 1.125582 -2.270786 15 6 0 -1.566903 -1.177539 1.345534 16 6 0 -0.167925 -0.792510 1.049282 17 6 0 -0.127882 0.638289 1.053705 18 6 0 -1.517515 1.104640 1.335744 19 1 0 0.720778 -1.412701 1.271139 20 1 0 0.734589 1.222852 1.394414 21 8 0 -2.349049 -0.014511 1.513735 22 8 0 -2.168729 -2.234669 1.447721 23 8 0 -2.051001 2.198193 1.439130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389926 0.000000 3 C 2.379349 1.396183 0.000000 4 C 2.928142 2.568053 1.490950 0.000000 5 C 2.536576 2.935622 2.521321 1.515857 0.000000 6 C 1.404719 2.391401 2.683136 2.471467 1.493062 7 H 1.089824 2.188521 3.388812 4.013332 3.481796 8 H 2.175782 1.099727 2.170317 3.549840 4.034517 9 H 3.379961 2.154935 1.104085 2.180395 3.492616 10 H 3.627287 3.261800 2.081208 1.120911 2.151018 11 H 3.435941 3.914072 3.373797 2.158899 1.123741 12 H 2.143015 3.378294 3.789935 3.461597 2.192381 13 H 3.780616 3.293976 2.163370 1.121344 2.193575 14 H 2.990688 3.442519 3.160280 2.197008 1.122941 15 C 3.196175 2.769395 2.963849 3.905771 4.381349 16 C 2.878520 2.583559 2.243504 2.691308 3.175826 17 C 2.513524 2.944605 2.960046 3.000758 2.744067 18 C 2.648086 3.284236 3.835149 4.252042 3.889634 19 H 3.747808 3.274141 2.452187 2.578521 3.391658 20 H 3.290887 3.851383 3.661345 3.252800 2.739364 21 O 3.082346 3.201914 3.830370 4.661873 4.703752 22 O 4.074195 3.342904 3.513798 4.669973 5.376753 23 O 3.231079 4.158424 4.884558 5.219459 4.578395 6 7 8 9 10 6 C 0.000000 7 H 2.134704 0.000000 8 H 3.397213 2.564049 0.000000 9 H 3.786872 4.314720 2.487040 0.000000 10 H 3.028232 4.665017 4.166688 2.529703 0.000000 11 H 2.154354 4.286429 5.007280 4.270109 2.275469 12 H 1.107131 2.406470 4.295033 4.893632 3.927959 13 H 3.387074 4.860937 4.172152 2.455193 1.795789 14 H 2.137364 3.838231 4.489636 4.050441 3.031717 15 C 3.670883 3.546785 2.835061 3.312901 3.758423 16 C 2.824229 3.576826 3.167319 2.811378 2.374449 17 C 2.016182 3.037857 3.711367 3.844311 2.847197 18 C 2.687080 2.608384 3.729591 4.681496 4.257337 19 H 3.501034 4.571402 3.878375 2.734244 1.863811 20 H 2.347708 3.823851 4.720384 4.548301 2.921335 21 O 3.602363 3.009527 3.249552 4.417762 4.646416 22 O 4.750172 4.368467 3.034978 3.504176 4.523881 23 O 3.227585 2.822459 4.552296 5.791053 5.304741 11 12 13 14 15 11 H 0.000000 12 H 2.482594 0.000000 13 H 2.755834 4.313480 0.000000 14 H 1.804114 2.581095 2.390649 0.000000 15 C 4.832227 4.408350 4.890946 5.344691 0.000000 16 C 3.479637 3.647181 3.734307 4.232480 1.480930 17 C 2.866729 2.499562 4.118940 3.789423 2.335204 18 C 4.147461 2.858010 5.361668 4.783127 2.282734 19 H 3.518924 4.356982 3.457584 4.450214 2.300939 20 H 2.421880 2.532725 4.297169 3.772888 3.325828 21 O 5.123421 4.032096 5.723552 5.604433 1.411622 22 O 5.899425 5.546224 5.519711 6.285333 1.220721 23 O 4.771077 2.980179 6.306829 5.331190 3.411551 16 17 18 19 20 16 C 0.000000 17 C 1.431367 0.000000 18 C 2.345769 1.492685 0.000000 19 H 1.106187 2.230261 3.369144 0.000000 20 H 2.235024 1.096199 2.255967 2.638470 0.000000 21 O 2.361843 2.360372 1.405571 3.381955 3.324775 22 O 2.498358 3.546011 3.404057 3.009330 4.515146 23 O 3.555596 2.506040 1.221128 4.555166 2.951746 21 22 23 21 O 0.000000 22 O 2.228446 0.000000 23 O 2.233934 4.434433 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619585 0.631163 1.376387 2 6 0 -0.699940 -0.756268 1.398082 3 6 0 -1.416402 -1.372349 0.370243 4 6 0 -2.413821 -0.703919 -0.513663 5 6 0 -2.469923 0.802058 -0.350246 6 6 0 -1.222792 1.302876 0.300199 7 1 0 0.074515 1.202435 1.992496 8 1 0 -0.077359 -1.355679 2.078154 9 1 0 -1.493126 -2.473758 0.366175 10 1 0 -2.071621 -0.934192 -1.555928 11 1 0 -2.591271 1.272765 -1.363412 12 1 0 -1.111460 2.404166 0.277736 13 1 0 -3.427151 -1.170959 -0.402092 14 1 0 -3.352322 1.123369 0.265487 15 6 0 1.462367 -1.129227 -0.291557 16 6 0 0.230820 -0.732253 -1.011874 17 6 0 0.193878 0.698596 -1.000909 18 6 0 1.402654 1.152381 -0.251877 19 1 0 -0.266968 -1.333712 -1.795520 20 1 0 -0.212869 1.304097 -1.819185 21 8 0 2.142510 0.026576 0.149127 22 8 0 1.981588 -2.191762 0.011081 23 8 0 1.856663 2.240575 0.065714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874901 0.8807308 0.6587814 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5732262158 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.382828387393E-01 A.U. after 18 cycles Convg = 0.9681D-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 0.005075670 -0.002632939 -0.003419822 2 6 0.007071513 0.001981374 -0.005293172 3 6 -0.004699798 -0.002615700 0.002300751 4 6 -0.003139678 -0.001589943 -0.001790364 5 6 -0.004899178 -0.003538150 0.003383663 6 6 0.000699790 0.011344863 0.002221798 7 1 -0.009551889 0.000817597 -0.005714893 8 1 0.000010506 -0.000009727 -0.003995207 9 1 -0.001933500 -0.000699043 0.006839905 10 1 0.011711333 -0.000977011 -0.000605109 11 1 -0.000417012 0.001178006 -0.000992150 12 1 0.000709078 0.000274841 0.003391393 13 1 -0.002455739 0.001712926 -0.002769177 14 1 -0.000793905 -0.001851063 -0.000559818 15 6 0.003844909 -0.002692230 -0.001793775 16 6 0.009257670 0.005639314 0.002305788 17 6 0.005243934 -0.004717956 -0.005015632 18 6 -0.000286259 -0.001390381 0.006205502 19 1 -0.014517564 0.000306897 0.003149591 20 1 -0.000683026 0.000056700 0.000902163 21 8 0.000268640 0.001003647 -0.000328177 22 8 -0.000560664 -0.001804068 0.001278561 23 8 0.000045167 0.000202048 0.000298181 ------------------------------------------------------------------- Cartesian Forces: Max 0.014517564 RMS 0.004197983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014461361 RMS 0.003483514 Search for a saddle point. Step number 8 out of a maximum of 129 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 --- -0.28929 -0.00119 0.00187 0.00431 0.00911 Eigenvalues --- 0.01157 0.01790 0.02011 0.02317 0.02898 Eigenvalues --- 0.03092 0.03254 0.03905 0.03996 0.04127 Eigenvalues --- 0.04506 0.04934 0.05687 0.06998 0.07312 Eigenvalues --- 0.08121 0.08533 0.08936 0.08963 0.09483 Eigenvalues --- 0.10422 0.11031 0.11994 0.13565 0.14648 Eigenvalues --- 0.17273 0.18256 0.20209 0.21962 0.24923 Eigenvalues --- 0.26501 0.28695 0.31322 0.31690 0.31980 Eigenvalues --- 0.33129 0.34345 0.34805 0.35218 0.36534 Eigenvalues --- 0.37016 0.37676 0.38912 0.40245 0.41363 Eigenvalues --- 0.43214 0.45572 0.47904 0.51674 0.58868 Eigenvalues --- 0.68434 0.75870 0.88645 1.16373 1.18949 Eigenvalues --- 1.37329 2.22994 6.91277 Eigenvectors required to have negative eigenvalues: R20 R16 R1 D46 D5 1 -0.26469 0.24759 0.24159 -0.23023 -0.22642 D7 R15 D31 R2 D48 1 -0.21274 0.19558 0.19243 -0.18745 -0.17728 RFO step: Lambda0=3.223850559D-04 Lambda=-1.82104558D-02. 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)= 0.05960553 RMS(Int)= 0.00267097 Iteration 2 RMS(Cart)= 0.00484252 RMS(Int)= 0.00081219 Iteration 3 RMS(Cart)= 0.00001904 RMS(Int)= 0.00081213 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00081213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62658 0.00134 0.00000 -0.01716 -0.01722 2.60935 R2 2.65453 0.00354 0.00000 0.02041 0.02048 2.67501 R3 2.05947 0.00738 0.00000 0.01130 0.01132 2.07079 R4 2.63840 -0.00096 0.00000 0.00403 0.00411 2.64251 R5 2.07818 0.00033 0.00000 0.00461 0.00461 2.08280 R6 2.81749 0.00226 0.00000 0.00049 0.00101 2.81849 R7 2.08642 0.00014 0.00000 -0.00490 -0.00490 2.08152 R8 2.86455 0.00422 0.00000 0.00480 0.00499 2.86954 R9 2.11822 0.00719 0.00000 0.00397 0.00409 2.12231 R10 2.11903 -0.00022 0.00000 0.00075 0.00075 2.11978 R11 2.82148 0.00197 0.00000 0.01281 0.01210 2.83357 R12 2.12356 -0.00042 0.00000 -0.00330 -0.00330 2.12026 R13 2.12205 -0.00022 0.00000 0.00321 0.00321 2.12526 R14 2.09217 0.00061 0.00000 -0.00376 -0.00376 2.08842 R15 4.92913 0.00550 0.00000 0.10985 0.10971 5.03885 R16 3.52209 0.00100 0.00000 0.17146 0.17154 3.69363 R17 2.79855 -0.00296 0.00000 0.00196 0.00180 2.80036 R18 2.66758 0.00033 0.00000 0.00842 0.00818 2.67576 R19 2.30683 0.00195 0.00000 0.00104 0.00104 2.30786 R20 2.70489 -0.00541 0.00000 0.01234 0.01249 2.71738 R21 2.09039 -0.01446 0.00000 -0.04247 -0.04252 2.04787 R22 2.82077 0.00163 0.00000 0.01386 0.01410 2.83487 R23 2.07152 -0.00023 0.00000 0.00467 0.00467 2.07619 R24 2.65614 0.00015 0.00000 -0.00665 -0.00665 2.64949 R25 2.30760 0.00019 0.00000 0.00010 0.00010 2.30770 A1 2.05382 0.00075 0.00000 0.00259 -0.00024 2.05358 A2 2.15465 -0.00445 0.00000 -0.05600 -0.05545 2.09920 A3 2.04423 0.00365 0.00000 0.03262 0.03122 2.07545 A4 2.04727 0.00708 0.00000 0.03075 0.02876 2.07603 A5 2.11882 -0.00415 0.00000 -0.02650 -0.02642 2.09240 A6 2.10047 -0.00278 0.00000 0.00520 0.00578 2.10625 A7 2.19187 -0.00553 0.00000 -0.05026 -0.05199 2.13988 A8 2.06981 0.00088 0.00000 0.03074 0.03173 2.10155 A9 1.98075 0.00387 0.00000 0.02460 0.02516 2.00591 A10 1.98914 -0.00332 0.00000 0.00567 0.00469 1.99383 A11 1.82856 0.00696 0.00000 0.01836 0.01872 1.84728 A12 1.93781 -0.00109 0.00000 -0.00871 -0.00846 1.92935 A13 1.89192 -0.00138 0.00000 -0.01540 -0.01477 1.87715 A14 1.94939 0.00160 0.00000 -0.01089 -0.01087 1.93852 A15 1.85754 -0.00242 0.00000 0.01334 0.01296 1.87051 A16 1.92761 0.00891 0.00000 0.02324 0.02065 1.94827 A17 1.89964 -0.00256 0.00000 0.01311 0.01330 1.91294 A18 1.95246 -0.00249 0.00000 -0.02861 -0.02769 1.92476 A19 1.92034 -0.00181 0.00000 0.00688 0.00727 1.92761 A20 1.89812 -0.00378 0.00000 -0.01784 -0.01709 1.88103 A21 1.86467 0.00142 0.00000 0.00284 0.00266 1.86733 A22 2.13181 -0.01075 0.00000 -0.07951 -0.08075 2.05106 A23 2.03535 0.00470 0.00000 0.02423 0.02397 2.05932 A24 1.99195 0.00486 0.00000 0.03202 0.03267 2.02462 A25 2.04785 0.00011 0.00000 -0.06621 -0.06531 1.98254 A26 1.91033 -0.00209 0.00000 -0.00402 -0.00433 1.90600 A27 2.35692 0.00085 0.00000 0.00202 0.00202 2.35894 A28 2.01567 0.00126 0.00000 0.00257 0.00257 2.01824 A29 1.86053 0.00464 0.00000 0.00793 0.00853 1.86906 A30 2.18102 -0.00529 0.00000 -0.09237 -0.09233 2.08869 A31 2.13808 0.00109 0.00000 0.08395 0.08388 2.22196 A32 1.86172 -0.00258 0.00000 -0.01266 -0.01354 1.84818 A33 2.16039 0.00133 0.00000 -0.03202 -0.03345 2.12694 A34 2.10265 0.00034 0.00000 -0.00755 -0.00978 2.09287 A35 1.90278 0.00045 0.00000 0.00778 0.00817 1.91095 A36 2.34970 -0.00031 0.00000 -0.01132 -0.01152 2.33818 A37 2.03070 -0.00014 0.00000 0.00354 0.00335 2.03405 A38 1.80092 -0.01297 0.00000 -0.02605 -0.02542 1.77550 A39 1.88928 -0.00041 0.00000 0.00135 0.00125 1.89053 D1 -0.03838 -0.00036 0.00000 -0.07303 -0.07360 -0.11198 D2 2.90886 0.00023 0.00000 -0.01753 -0.01806 2.89080 D3 -2.90922 -0.00073 0.00000 0.01188 0.00934 -2.89987 D4 0.03802 -0.00014 0.00000 0.06738 0.06488 0.10290 D5 0.58916 0.00056 0.00000 0.12424 0.12348 0.71264 D6 -3.09777 -0.00009 0.00000 0.08885 0.08923 -3.00854 D7 -2.80587 -0.00034 0.00000 0.03110 0.02816 -2.77771 D8 -0.20961 -0.00099 0.00000 -0.00428 -0.00608 -0.21570 D9 -0.32438 -0.00456 0.00000 -0.04521 -0.04587 -0.37025 D10 3.14070 -0.00231 0.00000 -0.07031 -0.07037 3.07033 D11 3.00942 -0.00496 0.00000 -0.09634 -0.09813 2.91130 D12 0.19132 -0.00272 0.00000 -0.12144 -0.12262 0.06869 D13 0.14655 0.00426 0.00000 0.09138 0.09109 0.23764 D14 2.21167 0.00529 0.00000 0.08752 0.08781 2.29947 D15 -2.07309 0.00573 0.00000 0.10902 0.10919 -1.96390 D16 2.97891 0.00174 0.00000 0.11723 0.11638 3.09530 D17 -1.23916 0.00277 0.00000 0.11338 0.11310 -1.12605 D18 0.75927 0.00321 0.00000 0.13487 0.13449 0.89376 D19 0.33511 0.00134 0.00000 -0.01866 -0.01871 0.31639 D20 2.44503 0.00300 0.00000 0.01263 0.01268 2.45771 D21 -1.78176 0.00164 0.00000 0.00735 0.00766 -1.77410 D22 -1.69340 -0.00444 0.00000 -0.03467 -0.03494 -1.72834 D23 0.41652 -0.00278 0.00000 -0.00338 -0.00355 0.41298 D24 2.47292 -0.00414 0.00000 -0.00866 -0.00856 2.46435 D25 2.54874 -0.00156 0.00000 -0.03521 -0.03561 2.51313 D26 -1.62452 0.00010 0.00000 -0.00392 -0.00422 -1.62874 D27 0.43188 -0.00126 0.00000 -0.00921 -0.00924 0.42264 D28 -0.41902 0.00062 0.00000 -0.05658 -0.05610 -0.47512 D29 1.71092 -0.00012 0.00000 -0.04768 -0.04797 1.66294 D30 -2.47303 -0.00032 0.00000 -0.06137 -0.06159 -2.53462 D31 -0.72432 -0.00194 0.00000 -0.07054 -0.07042 -0.79473 D32 2.95030 -0.00142 0.00000 -0.03483 -0.03529 2.91501 D33 -2.82185 -0.00328 0.00000 -0.10611 -0.10579 -2.92764 D34 0.85276 -0.00276 0.00000 -0.07040 -0.07065 0.78211 D35 1.42449 -0.00178 0.00000 -0.10308 -0.10313 1.32136 D36 -1.18408 -0.00126 0.00000 -0.06737 -0.06800 -1.25208 D37 -0.54912 0.00204 0.00000 0.02456 0.02399 -0.52513 D38 0.00731 -0.00059 0.00000 -0.01667 -0.01670 -0.00939 D39 2.68131 0.00112 0.00000 0.01131 0.01142 2.69273 D40 3.12214 0.00002 0.00000 0.01201 0.01194 3.13409 D41 -0.48705 0.00173 0.00000 0.03999 0.04007 -0.44698 D42 0.00261 0.00029 0.00000 0.00325 0.00323 0.00584 D43 -3.11803 -0.00019 0.00000 -0.01922 -0.01920 -3.13723 D44 -0.01364 0.00066 0.00000 0.02263 0.02252 0.00888 D45 2.54933 -0.00092 0.00000 -0.06394 -0.06294 2.48639 D46 -2.70186 0.00115 0.00000 0.05316 0.05252 -2.64934 D47 -0.13889 -0.00043 0.00000 -0.03341 -0.03294 -0.17183 D48 2.56619 0.00091 0.00000 -0.04762 -0.04692 2.51927 D49 -1.11313 0.00335 0.00000 -0.04506 -0.04589 -1.15902 D50 0.01577 -0.00054 0.00000 -0.02153 -0.02142 -0.00564 D51 -3.12711 -0.00068 0.00000 -0.02367 -0.02364 3.13244 D52 -2.57029 0.00053 0.00000 0.07128 0.07144 -2.49885 D53 0.57001 0.00039 0.00000 0.06914 0.06922 0.63924 D54 -0.01125 0.00015 0.00000 0.01105 0.01109 -0.00016 D55 3.13137 0.00026 0.00000 0.01276 0.01289 -3.13893 Item Value Threshold Converged? Maximum Force 0.014461 0.000450 NO RMS Force 0.003484 0.000300 NO Maximum Displacement 0.255403 0.001800 NO RMS Displacement 0.061180 0.001200 NO Predicted change in Energy=-1.005184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105416 0.663374 -1.290822 2 6 0 -1.100088 -0.715065 -1.371540 3 6 0 0.079797 -1.405689 -1.077757 4 6 0 1.423362 -0.760322 -1.131179 5 6 0 1.384130 0.755795 -1.206544 6 6 0 0.052538 1.296145 -0.778440 7 1 0 -2.053340 1.213150 -1.291279 8 1 0 -2.044565 -1.259301 -1.534476 9 1 0 0.093760 -2.507057 -1.069071 10 1 0 1.935515 -1.038579 -0.171193 11 1 0 2.203771 1.185559 -0.572225 12 1 0 0.008882 2.384360 -0.590756 13 1 0 2.033459 -1.190060 -1.968681 14 1 0 1.570768 1.098632 -2.261269 15 6 0 -1.517363 -1.179326 1.341079 16 6 0 -0.131493 -0.741659 1.051609 17 6 0 -0.138145 0.696144 1.030406 18 6 0 -1.551135 1.104803 1.325201 19 1 0 0.699377 -1.391044 1.301267 20 1 0 0.697710 1.285989 1.431035 21 8 0 -2.341377 -0.039433 1.504041 22 8 0 -2.076715 -2.257821 1.465464 23 8 0 -2.116544 2.181417 1.437025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380811 0.000000 3 C 2.393982 1.398356 0.000000 4 C 2.906392 2.535276 1.491482 0.000000 5 C 2.492686 2.891711 2.527822 1.518496 0.000000 6 C 1.415554 2.392757 2.718500 2.496526 1.499463 7 H 1.095816 2.152474 3.384403 4.000960 3.468797 8 H 2.153613 1.102169 2.177827 3.526775 3.990501 9 H 3.396886 2.174396 1.101491 2.196083 3.511433 10 H 3.660256 3.280302 2.097694 1.123076 2.143771 11 H 3.426336 3.894453 3.388421 2.169774 1.121994 12 H 2.166459 3.383176 3.821868 3.490249 2.218722 13 H 3.707728 3.225107 2.158017 1.121740 2.188340 14 H 2.879788 3.348819 3.145683 2.180491 1.124640 15 C 3.239158 2.783515 2.907392 3.864646 4.318997 16 C 2.899936 2.609701 2.240487 2.680016 3.104632 17 C 2.514913 2.947234 2.984887 3.038428 2.706441 18 C 2.690186 3.284475 3.838842 4.284871 3.891955 19 H 3.767869 3.292252 2.458424 2.615102 3.371487 20 H 3.323766 3.884678 3.731083 3.358407 2.776526 21 O 3.135729 3.204098 3.793998 4.651594 4.675367 22 O 4.132059 3.373794 3.441605 4.608210 5.310269 23 O 3.281460 4.160628 4.900548 5.270714 4.612545 6 7 8 9 10 6 C 0.000000 7 H 2.169012 0.000000 8 H 3.391126 2.484399 0.000000 9 H 3.814514 4.301088 2.519113 0.000000 10 H 3.060275 4.715489 4.212872 2.520848 0.000000 11 H 2.163921 4.317498 4.995160 4.281871 2.275868 12 H 1.105144 2.472898 4.287601 4.915481 3.950248 13 H 3.394398 4.789177 4.101659 2.511217 1.806516 14 H 2.131388 3.753419 4.377066 4.074787 3.011499 15 C 3.617306 3.597293 2.924577 3.188638 3.772154 16 C 2.745103 3.606092 3.258164 2.768512 2.419903 17 C 1.915276 3.053765 3.746574 3.836937 2.958576 18 C 2.652109 2.666442 3.743022 4.635057 4.357752 19 H 3.458983 4.591358 3.948165 2.689008 1.954587 20 H 2.301766 3.870991 4.774183 4.582847 3.082679 21 O 3.567116 3.076645 3.287668 4.317403 4.700692 22 O 4.711634 4.432586 3.161916 3.346185 4.501465 23 O 3.224423 2.895717 4.546816 5.757409 5.419771 11 12 13 14 15 11 H 0.000000 12 H 2.501001 0.000000 13 H 2.760916 4.332905 0.000000 14 H 1.805857 2.623585 2.353254 0.000000 15 C 4.806271 4.331428 4.854169 5.263321 0.000000 16 C 3.435762 3.533987 3.743024 4.154458 1.481884 17 C 2.879674 2.345177 4.155496 3.730617 2.348648 18 C 4.207857 2.782410 5.381947 4.754900 2.284434 19 H 3.523074 4.279043 3.537333 4.432772 2.227183 20 H 2.508257 2.401779 4.412834 3.798741 3.315482 21 O 5.144886 3.973243 5.702887 5.547758 1.415949 22 O 5.859317 5.488861 5.461409 6.201487 1.221269 23 O 4.867641 2.944573 6.339417 5.333485 3.415087 16 17 18 19 20 16 C 0.000000 17 C 1.437975 0.000000 18 C 2.345135 1.500148 0.000000 19 H 1.083686 2.265207 3.360748 0.000000 20 H 2.223263 1.098670 2.258613 2.680177 0.000000 21 O 2.362499 2.370576 1.402049 3.333789 3.316342 22 O 2.500782 3.559949 3.406339 2.912894 4.500801 23 O 3.554342 2.507077 1.221184 4.550859 2.953278 21 22 23 21 O 0.000000 22 O 2.234452 0.000000 23 O 2.233208 4.439508 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662952 -0.691630 1.373317 2 6 0 0.748281 0.685952 1.413618 3 6 0 1.423169 1.352607 0.386244 4 6 0 2.429058 0.678331 -0.484422 5 6 0 2.422835 -0.836959 -0.385994 6 6 0 1.147342 -1.346474 0.215586 7 1 0 -0.039914 -1.220959 2.026466 8 1 0 0.179726 1.249475 2.171222 9 1 0 1.448501 2.453453 0.358331 10 1 0 2.153515 0.950399 -1.538630 11 1 0 2.580682 -1.280977 -1.404228 12 1 0 0.966560 -2.432540 0.120080 13 1 0 3.454602 1.090652 -0.293238 14 1 0 3.272415 -1.189049 0.261357 15 6 0 -1.398871 1.172765 -0.289530 16 6 0 -0.197018 0.704038 -1.018793 17 6 0 -0.214897 -0.733381 -0.983041 18 6 0 -1.456380 -1.110166 -0.229916 19 1 0 0.252162 1.336720 -1.775315 20 1 0 0.111211 -1.338971 -1.839773 21 8 0 -2.133993 0.051634 0.166068 22 8 0 -1.871864 2.263616 -0.010569 23 8 0 -1.966428 -2.173836 0.085914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826104 0.8863065 0.6609716 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7800399965 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.462417773481E-01 A.U. after 18 cycles Convg = 0.5670D-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 -0.009660840 -0.007239783 0.003513661 2 6 -0.003970591 0.003007813 -0.014308391 3 6 0.003167043 0.007568434 0.019653922 4 6 -0.000649899 -0.001049501 0.001125040 5 6 -0.003607958 0.001020606 -0.001504602 6 6 0.005201292 -0.000208815 0.022581689 7 1 -0.003290032 0.003616411 -0.007230887 8 1 0.001396127 -0.001369013 -0.002226902 9 1 -0.002146504 -0.000079475 0.004096629 10 1 0.008840984 -0.002828744 -0.001941467 11 1 -0.000722258 0.000152782 0.000007721 12 1 0.001309283 0.002729571 -0.003951076 13 1 -0.001693532 0.001355113 -0.001554264 14 1 0.000198863 -0.000678291 0.000146623 15 6 0.002287573 0.003421520 0.001993846 16 6 -0.009102252 -0.009273344 -0.012869470 17 6 0.008146401 0.002826427 -0.022137250 18 6 0.001280750 -0.001424847 0.006356220 19 1 0.003536260 -0.000786675 0.005608438 20 1 -0.000992992 0.000308456 0.003833935 21 8 0.000905414 -0.001186189 -0.001106152 22 8 -0.000404255 0.000128271 0.000081402 23 8 -0.000028876 -0.000010727 -0.000168666 ------------------------------------------------------------------- Cartesian Forces: Max 0.022581689 RMS 0.006202524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021355016 RMS 0.005291515 Search for a saddle point. Step number 9 out of a maximum of 129 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 --- -0.29536 -0.00592 0.00357 0.00846 0.00999 Eigenvalues --- 0.01373 0.01793 0.02015 0.02312 0.03085 Eigenvalues --- 0.03138 0.03840 0.03908 0.04113 0.04437 Eigenvalues --- 0.04724 0.05061 0.05675 0.07141 0.07363 Eigenvalues --- 0.08096 0.08489 0.08931 0.08976 0.09494 Eigenvalues --- 0.10443 0.11110 0.12043 0.13511 0.14586 Eigenvalues --- 0.17212 0.18249 0.19842 0.21758 0.24950 Eigenvalues --- 0.26497 0.28800 0.31328 0.31688 0.31930 Eigenvalues --- 0.33100 0.34350 0.34802 0.35192 0.36591 Eigenvalues --- 0.37022 0.37693 0.38891 0.40208 0.41405 Eigenvalues --- 0.43194 0.45409 0.47818 0.51610 0.58769 Eigenvalues --- 0.68188 0.75487 0.88569 1.16372 1.18948 Eigenvalues --- 1.37325 2.22768 6.84619 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D7 1 -0.26508 -0.25993 -0.24544 0.24172 -0.22234 D31 R2 R16 R4 D53 1 0.20560 -0.18958 0.18948 -0.17201 -0.16959 RFO step: Lambda0=2.261302197D-03 Lambda=-1.91531341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.05800764 RMS(Int)= 0.00331313 Iteration 2 RMS(Cart)= 0.00553388 RMS(Int)= 0.00066368 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00066366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60935 -0.00249 0.00000 0.02114 0.02136 2.63071 R2 2.67501 0.01412 0.00000 0.00349 0.00448 2.67949 R3 2.07079 0.00595 0.00000 -0.03757 -0.03754 2.03325 R4 2.64251 0.00739 0.00000 -0.00142 -0.00216 2.64035 R5 2.08280 -0.00019 0.00000 -0.00124 -0.00124 2.08156 R6 2.81849 0.00219 0.00000 0.00110 0.00000 2.81849 R7 2.08152 0.00008 0.00000 -0.00154 -0.00154 2.07998 R8 2.86954 0.00243 0.00000 -0.00104 -0.00124 2.86830 R9 2.12231 -0.00208 0.00000 0.00369 0.00377 2.12608 R10 2.11978 -0.00028 0.00000 -0.00001 -0.00001 2.11978 R11 2.83357 0.00576 0.00000 0.00000 0.00089 2.83447 R12 2.12026 -0.00046 0.00000 -0.00157 -0.00157 2.11869 R13 2.12526 -0.00031 0.00000 0.00541 0.00541 2.13067 R14 2.08842 0.00197 0.00000 0.00009 0.00009 2.08851 R15 5.03885 -0.00699 0.00000 0.23007 0.22997 5.26882 R16 3.69363 -0.01196 0.00000 0.10368 0.10374 3.79737 R17 2.80036 -0.00420 0.00000 0.00245 0.00243 2.80278 R18 2.67576 -0.00185 0.00000 -0.01293 -0.01291 2.66284 R19 2.30786 0.00008 0.00000 0.00018 0.00018 2.30804 R20 2.71738 0.00105 0.00000 -0.01236 -0.01239 2.70499 R21 2.04787 -0.00195 0.00000 0.00400 0.00397 2.05183 R22 2.83487 0.00050 0.00000 0.00358 0.00359 2.83846 R23 2.07619 0.00081 0.00000 -0.00245 -0.00245 2.07373 R24 2.64949 0.00091 0.00000 0.00579 0.00581 2.65530 R25 2.30770 -0.00001 0.00000 -0.00028 -0.00028 2.30742 A1 2.05358 -0.00424 0.00000 0.00777 0.00666 2.06024 A2 2.09920 0.00086 0.00000 -0.03368 -0.03527 2.06393 A3 2.07545 0.00490 0.00000 0.05141 0.05113 2.12657 A4 2.07603 0.00353 0.00000 0.01157 0.00978 2.08581 A5 2.09240 -0.00062 0.00000 -0.00665 -0.00571 2.08669 A6 2.10625 -0.00262 0.00000 -0.00648 -0.00579 2.10046 A7 2.13988 0.00168 0.00000 -0.03078 -0.03268 2.10719 A8 2.10155 -0.00410 0.00000 0.02345 0.02421 2.12576 A9 2.00591 0.00047 0.00000 -0.00018 0.00067 2.00658 A10 1.99383 -0.00789 0.00000 -0.01744 -0.01923 1.97460 A11 1.84728 0.00599 0.00000 -0.01034 -0.01001 1.83727 A12 1.92935 0.00114 0.00000 0.00233 0.00308 1.93243 A13 1.87715 0.00405 0.00000 0.04029 0.04138 1.91853 A14 1.93852 0.00368 0.00000 -0.00947 -0.00958 1.92894 A15 1.87051 -0.00685 0.00000 -0.00317 -0.00358 1.86692 A16 1.94827 0.00824 0.00000 0.04787 0.04814 1.99641 A17 1.91294 -0.00348 0.00000 0.00578 0.00508 1.91802 A18 1.92476 -0.00119 0.00000 -0.03058 -0.03035 1.89442 A19 1.92761 -0.00028 0.00000 -0.00074 -0.00121 1.92641 A20 1.88103 -0.00482 0.00000 -0.02686 -0.02704 1.85398 A21 1.86733 0.00124 0.00000 0.00176 0.00174 1.86907 A22 2.05106 -0.00735 0.00000 -0.04092 -0.04137 2.00969 A23 2.05932 0.00291 0.00000 0.02724 0.02767 2.08699 A24 2.02462 -0.00039 0.00000 0.01629 0.01607 2.04070 A25 1.98254 -0.00559 0.00000 -0.05572 -0.05508 1.92746 A26 1.90600 -0.00218 0.00000 0.00455 0.00449 1.91049 A27 2.35894 0.00158 0.00000 -0.00914 -0.00913 2.34981 A28 2.01824 0.00059 0.00000 0.00458 0.00460 2.02284 A29 1.86906 0.00515 0.00000 -0.00141 -0.00143 1.86763 A30 2.08869 0.00275 0.00000 0.04153 0.04133 2.13002 A31 2.22196 -0.00957 0.00000 -0.04781 -0.04764 2.17432 A32 1.84818 -0.00504 0.00000 0.00225 0.00216 1.85034 A33 2.12694 0.00159 0.00000 0.01380 0.01382 2.14076 A34 2.09287 -0.00169 0.00000 -0.00988 -0.00984 2.08303 A35 1.91095 0.00140 0.00000 -0.00339 -0.00345 1.90750 A36 2.33818 -0.00069 0.00000 0.00598 0.00594 2.34413 A37 2.03405 -0.00069 0.00000 -0.00264 -0.00267 2.03137 A38 1.77550 -0.02136 0.00000 0.01562 0.01605 1.79155 A39 1.89053 0.00063 0.00000 -0.00180 -0.00181 1.88872 D1 -0.11198 -0.00273 0.00000 0.07121 0.07173 -0.04025 D2 2.89080 -0.00058 0.00000 0.05807 0.05792 2.94872 D3 -2.89987 -0.00841 0.00000 -0.01853 -0.01631 -2.91618 D4 0.10290 -0.00626 0.00000 -0.03167 -0.03012 0.07278 D5 0.71264 0.00448 0.00000 -0.03608 -0.03575 0.67689 D6 -3.00854 -0.00419 0.00000 -0.02619 -0.02680 -3.03534 D7 -2.77771 0.00926 0.00000 0.03482 0.03729 -2.74042 D8 -0.21570 0.00060 0.00000 0.04471 0.04624 -0.16946 D9 -0.37025 -0.00729 0.00000 -0.12961 -0.12928 -0.49953 D10 3.07033 0.00060 0.00000 -0.09920 -0.09936 2.97098 D11 2.91130 -0.00962 0.00000 -0.11636 -0.11538 2.79592 D12 0.06869 -0.00174 0.00000 -0.08595 -0.08545 -0.01676 D13 0.23764 0.00910 0.00000 0.11658 0.11530 0.35293 D14 2.29947 0.01362 0.00000 0.14959 0.14874 2.44821 D15 -1.96390 0.00943 0.00000 0.14129 0.14052 -1.82338 D16 3.09530 0.00087 0.00000 0.09183 0.09156 -3.09633 D17 -1.12605 0.00539 0.00000 0.12484 0.12500 -1.00105 D18 0.89376 0.00119 0.00000 0.11654 0.11679 1.01054 D19 0.31639 -0.00124 0.00000 -0.04724 -0.04856 0.26783 D20 2.45771 0.00155 0.00000 -0.01170 -0.01187 2.44584 D21 -1.77410 0.00025 0.00000 -0.02425 -0.02455 -1.79865 D22 -1.72834 -0.00676 0.00000 -0.05107 -0.05202 -1.78036 D23 0.41298 -0.00398 0.00000 -0.01554 -0.01533 0.39765 D24 2.46435 -0.00527 0.00000 -0.02809 -0.02801 2.43635 D25 2.51313 -0.00294 0.00000 -0.06594 -0.06709 2.44604 D26 -1.62874 -0.00015 0.00000 -0.03041 -0.03041 -1.65914 D27 0.42264 -0.00145 0.00000 -0.04296 -0.04308 0.37955 D28 -0.47512 0.00068 0.00000 0.00914 0.00992 -0.46520 D29 1.66294 -0.00311 0.00000 0.00451 0.00381 1.66675 D30 -2.53462 -0.00030 0.00000 0.01317 0.01305 -2.52157 D31 -0.79473 -0.00526 0.00000 0.01647 0.01668 -0.77805 D32 2.91501 0.00208 0.00000 0.00266 0.00347 2.91849 D33 -2.92764 -0.00629 0.00000 -0.02343 -0.02397 -2.95161 D34 0.78211 0.00105 0.00000 -0.03725 -0.03718 0.74493 D35 1.32136 -0.00484 0.00000 -0.00964 -0.01014 1.31122 D36 -1.25208 0.00250 0.00000 -0.02345 -0.02335 -1.27543 D37 -0.52513 -0.00021 0.00000 0.04388 0.04348 -0.48165 D38 -0.00939 -0.00349 0.00000 0.01638 0.01637 0.00698 D39 2.69273 -0.00945 0.00000 -0.01371 -0.01410 2.67863 D40 3.13409 0.00144 0.00000 0.02505 0.02517 -3.12393 D41 -0.44698 -0.00452 0.00000 -0.00504 -0.00530 -0.45228 D42 0.00584 -0.00008 0.00000 -0.00420 -0.00421 0.00163 D43 -3.13723 -0.00393 0.00000 -0.01100 -0.01119 3.13477 D44 0.00888 0.00534 0.00000 -0.02105 -0.02096 -0.01208 D45 2.48639 -0.00247 0.00000 -0.01764 -0.01745 2.46894 D46 -2.64934 0.00735 0.00000 -0.01899 -0.01932 -2.66867 D47 -0.17183 -0.00046 0.00000 -0.01558 -0.01581 -0.18764 D48 2.51927 0.01513 0.00000 0.03956 0.03975 2.55902 D49 -1.15902 0.01286 0.00000 0.02290 0.02261 -1.13641 D50 -0.00564 -0.00558 0.00000 0.01928 0.01921 0.01356 D51 3.13244 -0.00249 0.00000 0.00066 0.00062 3.13306 D52 -2.49885 0.00051 0.00000 0.00517 0.00515 -2.49370 D53 0.63924 0.00359 0.00000 -0.01345 -0.01343 0.62580 D54 -0.00016 0.00349 0.00000 -0.00927 -0.00916 -0.00933 D55 -3.13893 0.00101 0.00000 0.00569 0.00566 -3.13327 Item Value Threshold Converged? Maximum Force 0.021355 0.000450 NO RMS Force 0.005292 0.000300 NO Maximum Displacement 0.321606 0.001800 NO RMS Displacement 0.058805 0.001200 NO Predicted change in Energy=-8.704648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100982 0.698780 -1.312534 2 6 0 -1.072916 -0.690881 -1.390209 3 6 0 0.080557 -1.378550 -1.004444 4 6 0 1.423384 -0.739908 -1.120512 5 6 0 1.358632 0.774405 -1.201099 6 6 0 0.039940 1.360525 -0.792049 7 1 0 -2.050772 1.195188 -1.408179 8 1 0 -2.000220 -1.241420 -1.614587 9 1 0 0.094649 -2.474064 -0.898884 10 1 0 1.980517 -1.051057 -0.193917 11 1 0 2.189738 1.224444 -0.597993 12 1 0 0.008064 2.452463 -0.624417 13 1 0 1.986632 -1.156568 -1.996549 14 1 0 1.521975 1.083731 -2.272967 15 6 0 -1.547591 -1.201211 1.361790 16 6 0 -0.152063 -0.802576 1.056200 17 6 0 -0.119007 0.628387 1.041764 18 6 0 -1.523396 1.078276 1.327132 19 1 0 0.694878 -1.436092 1.301710 20 1 0 0.722966 1.205329 1.444807 21 8 0 -2.341605 -0.047793 1.519181 22 8 0 -2.122620 -2.268774 1.507995 23 8 0 -2.063872 2.167381 1.439660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392113 0.000000 3 C 2.409617 1.397212 0.000000 4 C 2.911893 2.511305 1.491482 0.000000 5 C 2.463299 2.845215 2.511446 1.517837 0.000000 6 C 1.417926 2.409255 2.747597 2.536458 1.499936 7 H 1.075950 2.124566 3.365960 3.987117 3.441508 8 H 2.159686 1.101513 2.172720 3.495238 3.939088 9 H 3.415784 2.187316 1.100679 2.195894 3.498791 10 H 3.716029 3.299135 2.091424 1.125073 2.175653 11 H 3.408186 3.865357 3.374821 2.172327 1.121164 12 H 2.186068 3.411095 3.850498 3.527106 2.229905 13 H 3.666545 3.153624 2.160247 1.121737 2.180775 14 H 2.819667 3.265267 3.122445 2.159521 1.127504 15 C 3.310806 2.838882 2.877738 3.898886 4.349436 16 C 2.960645 2.616364 2.152234 2.687757 3.140775 17 C 2.551853 2.926586 2.873080 2.987748 2.689828 18 C 2.700053 3.273651 3.747653 4.240314 3.845826 19 H 3.823227 3.305580 2.387268 2.623462 3.404543 20 H 3.344594 3.854623 3.617727 3.294752 2.755102 21 O 3.180429 3.238470 3.742522 4.649962 4.665586 22 O 4.219657 3.462833 3.458155 4.671254 5.359034 23 O 3.264738 4.142441 4.811013 5.212270 4.541754 6 7 8 9 10 6 C 0.000000 7 H 2.185870 0.000000 8 H 3.407189 2.445857 0.000000 9 H 3.836467 4.280844 2.533795 0.000000 10 H 3.152670 4.771932 4.230935 2.465446 0.000000 11 H 2.162823 4.317311 4.966860 4.261325 2.320551 12 H 1.105191 2.536499 4.319539 4.934926 4.043582 13 H 3.402379 4.709306 4.006006 2.553480 1.805728 14 H 2.113329 3.677608 4.271493 4.072256 3.014968 15 C 3.704290 3.697113 3.010865 3.070465 3.858797 16 C 2.851648 3.697204 3.277403 2.584008 2.484438 17 C 1.980950 3.170994 3.753844 3.665647 2.958959 18 C 2.648511 2.788139 3.776514 4.493588 4.373220 19 H 3.554410 4.669659 3.975706 2.506048 2.009482 20 H 2.343957 3.979102 4.770976 4.407449 3.059106 21 O 3.605122 3.193591 3.370726 4.203471 4.756257 22 O 4.810268 4.528605 3.289522 3.278947 4.605982 23 O 3.171367 3.009239 4.577379 5.627701 5.420701 11 12 13 14 15 11 H 0.000000 12 H 2.503683 0.000000 13 H 2.768831 4.338500 0.000000 14 H 1.808658 2.623561 2.304615 0.000000 15 C 4.867461 4.440091 4.875568 5.277751 0.000000 16 C 3.511296 3.666796 3.744143 4.176591 1.483170 17 C 2.893854 2.473774 4.105012 3.726608 2.343224 18 C 4.185073 2.835895 5.325568 4.715403 2.279879 19 H 3.594708 4.393465 3.553206 4.451057 2.255536 20 H 2.514919 2.519546 4.361002 3.804608 3.309646 21 O 5.160822 4.045644 5.685365 5.530641 1.409115 22 O 5.935839 5.601524 5.514053 6.230412 1.221362 23 O 4.809819 2.938469 6.265999 5.274106 3.408816 16 17 18 19 20 16 C 0.000000 17 C 1.431417 0.000000 18 C 2.343408 1.502047 0.000000 19 H 1.085784 2.234290 3.353122 0.000000 20 H 2.224494 1.097371 2.253027 2.645443 0.000000 21 O 2.361809 2.371727 1.405126 3.345878 3.311713 22 O 2.497388 3.553221 3.405073 2.945200 4.491185 23 O 3.552844 2.511837 1.221036 4.540347 2.948226 21 22 23 21 O 0.000000 22 O 2.231779 0.000000 23 O 2.233933 4.437071 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740850 0.710959 1.373881 2 6 0 -0.758302 -0.680267 1.420396 3 6 0 -1.300658 -1.397838 0.351217 4 6 0 -2.379269 -0.808196 -0.493435 5 6 0 -2.449192 0.705196 -0.400767 6 6 0 -1.236111 1.345181 0.206408 7 1 0 -0.138676 1.237143 2.093732 8 1 0 -0.218561 -1.203866 2.225291 9 1 0 -1.193825 -2.490485 0.272449 10 1 0 -2.132704 -1.116815 -1.546882 11 1 0 -2.654562 1.140353 -1.413421 12 1 0 -1.141931 2.441131 0.099310 13 1 0 -3.373243 -1.263819 -0.243001 14 1 0 -3.317619 0.984089 0.262043 15 6 0 1.499923 -1.110815 -0.245227 16 6 0 0.262449 -0.767123 -0.987068 17 6 0 0.170563 0.661172 -1.009142 18 6 0 1.366147 1.165125 -0.252336 19 1 0 -0.156533 -1.423352 -1.743867 20 1 0 -0.185488 1.218163 -1.885049 21 8 0 2.136721 0.072320 0.179372 22 8 0 2.060399 -2.154509 0.051914 23 8 0 1.790997 2.274325 0.030693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786827 0.8848414 0.6598285 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3607083286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495831044580E-01 A.U. after 18 cycles Convg = 0.5940D-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 0.003736495 -0.025712960 0.001300369 2 6 -0.009775609 0.016014089 -0.011336502 3 6 0.005231994 0.004498512 0.021463937 4 6 -0.002460325 -0.001282047 0.005886410 5 6 0.003211768 0.006829675 -0.005193027 6 6 0.003583390 -0.018530270 0.016909624 7 1 -0.013103464 0.012636648 -0.005503381 8 1 0.000610557 -0.000844138 -0.001294408 9 1 -0.003176719 -0.000934688 -0.001116420 10 1 0.007936911 0.001538226 -0.002633032 11 1 -0.000528737 -0.000303611 0.000701756 12 1 0.000309013 -0.002201847 0.000756736 13 1 -0.001785849 0.000849974 -0.001250431 14 1 0.001787362 0.000316134 0.000446461 15 6 0.002521999 -0.001961083 0.002077852 16 6 -0.000883253 -0.006696924 -0.021582875 17 6 -0.001441619 0.020087871 -0.015335360 18 6 0.004130273 -0.001478946 0.008681748 19 1 0.001034032 -0.003477881 0.007769020 20 1 -0.000350018 0.000015674 0.001974413 21 8 -0.000121078 0.000988854 -0.001663468 22 8 -0.000333979 0.000023083 -0.000293291 23 8 -0.000133146 -0.000374346 -0.000766131 ------------------------------------------------------------------- Cartesian Forces: Max 0.025712960 RMS 0.007840781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021074407 RMS 0.006377969 Search for a saddle point. Step number 10 out of a maximum of 129 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 --- -0.28679 -0.00432 0.00594 0.00851 0.01121 Eigenvalues --- 0.01446 0.01872 0.02033 0.02340 0.03094 Eigenvalues --- 0.03291 0.03848 0.04056 0.04139 0.04546 Eigenvalues --- 0.04768 0.05277 0.05771 0.07368 0.07748 Eigenvalues --- 0.08369 0.08788 0.08966 0.09215 0.09544 Eigenvalues --- 0.10653 0.11167 0.12264 0.13711 0.14750 Eigenvalues --- 0.17203 0.18228 0.19570 0.21685 0.25205 Eigenvalues --- 0.26552 0.28824 0.31344 0.31688 0.31900 Eigenvalues --- 0.33113 0.34354 0.34900 0.35199 0.36678 Eigenvalues --- 0.37065 0.38032 0.39069 0.40319 0.41390 Eigenvalues --- 0.43565 0.45285 0.47744 0.51678 0.58760 Eigenvalues --- 0.68125 0.75437 0.88618 1.16486 1.18948 Eigenvalues --- 1.37745 2.22728 6.86632 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D7 1 -0.25790 -0.24070 -0.23285 0.23138 -0.22394 D13 D31 R2 D9 D48 1 -0.21404 0.19744 -0.18949 0.18948 -0.17655 RFO step: Lambda0=7.930789298D-03 Lambda=-9.96539201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.07247957 RMS(Int)= 0.00356886 Iteration 2 RMS(Cart)= 0.00754166 RMS(Int)= 0.00110704 Iteration 3 RMS(Cart)= 0.00004809 RMS(Int)= 0.00110679 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00110679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63071 -0.01942 0.00000 0.03826 0.03776 2.66847 R2 2.67949 0.00989 0.00000 -0.01568 -0.01584 2.66365 R3 2.03325 0.02001 0.00000 0.04929 0.04938 2.08263 R4 2.64035 0.00897 0.00000 -0.02076 -0.02088 2.61947 R5 2.08156 0.00017 0.00000 -0.00308 -0.00308 2.07848 R6 2.81849 0.00716 0.00000 0.00659 0.00663 2.82512 R7 2.07998 0.00078 0.00000 0.00302 0.00302 2.08300 R8 2.86830 -0.00720 0.00000 -0.01054 -0.01011 2.85819 R9 2.12608 -0.00710 0.00000 -0.00331 -0.00303 2.12305 R10 2.11978 -0.00024 0.00000 0.00808 0.00808 2.12786 R11 2.83447 0.00243 0.00000 -0.00906 -0.00864 2.82582 R12 2.11869 -0.00014 0.00000 0.00366 0.00366 2.12235 R13 2.13067 -0.00008 0.00000 0.00121 0.00121 2.13188 R14 2.08851 -0.00207 0.00000 -0.01142 -0.01142 2.07708 R15 5.26882 -0.00778 0.00000 0.10063 0.10030 5.36912 R16 3.79737 -0.01364 0.00000 0.16627 0.16647 3.96385 R17 2.80278 -0.00295 0.00000 0.00042 0.00015 2.80294 R18 2.66284 0.00108 0.00000 0.00288 0.00221 2.66505 R19 2.30804 0.00010 0.00000 0.00070 0.00070 2.30874 R20 2.70499 0.01675 0.00000 -0.04110 -0.04058 2.66440 R21 2.05183 0.00656 0.00000 0.00464 0.00452 2.05635 R22 2.83846 -0.00216 0.00000 -0.00659 -0.00603 2.83243 R23 2.07373 0.00046 0.00000 -0.00629 -0.00629 2.06744 R24 2.65530 0.00154 0.00000 -0.00392 -0.00409 2.65121 R25 2.30742 -0.00035 0.00000 0.00000 0.00000 2.30742 A1 2.06024 -0.00446 0.00000 0.01453 0.01089 2.07113 A2 2.06393 0.00326 0.00000 0.01922 0.01798 2.08191 A3 2.12657 0.00155 0.00000 -0.00634 -0.00737 2.11921 A4 2.08581 -0.00386 0.00000 -0.00146 -0.00300 2.08281 A5 2.08669 0.00218 0.00000 -0.00686 -0.00622 2.08047 A6 2.10046 0.00143 0.00000 0.00467 0.00521 2.10567 A7 2.10719 0.00359 0.00000 -0.02003 -0.02089 2.08630 A8 2.12576 -0.00571 0.00000 -0.01191 -0.01162 2.11413 A9 2.00658 0.00031 0.00000 0.02508 0.02534 2.03192 A10 1.97460 -0.00259 0.00000 0.00586 0.00359 1.97819 A11 1.83727 0.00664 0.00000 0.06041 0.05995 1.89722 A12 1.93243 -0.00318 0.00000 -0.05892 -0.05918 1.87325 A13 1.91853 -0.00438 0.00000 0.02730 0.02633 1.94486 A14 1.92894 0.00600 0.00000 -0.01953 -0.02029 1.90865 A15 1.86692 -0.00265 0.00000 -0.01138 -0.01053 1.85639 A16 1.99641 -0.00765 0.00000 0.02209 0.02270 2.01912 A17 1.91802 -0.00133 0.00000 -0.01110 -0.01099 1.90703 A18 1.89442 0.00541 0.00000 0.00664 0.00595 1.90037 A19 1.92641 0.00534 0.00000 -0.00214 -0.00233 1.92408 A20 1.85398 -0.00015 0.00000 0.00032 -0.00013 1.85385 A21 1.86907 -0.00119 0.00000 -0.01780 -0.01772 1.85135 A22 2.00969 0.00616 0.00000 0.01853 0.01559 2.02528 A23 2.08699 -0.00353 0.00000 0.04708 0.04588 2.13286 A24 2.04070 -0.00645 0.00000 -0.00380 -0.00656 2.03414 A25 1.92746 -0.01766 0.00000 -0.10041 -0.09802 1.82944 A26 1.91049 -0.00218 0.00000 -0.00274 -0.00296 1.90753 A27 2.34981 0.00138 0.00000 0.00852 0.00863 2.35844 A28 2.02284 0.00076 0.00000 -0.00583 -0.00573 2.01711 A29 1.86763 0.00229 0.00000 0.00307 0.00412 1.87175 A30 2.13002 -0.00445 0.00000 -0.06559 -0.06641 2.06361 A31 2.17432 -0.00099 0.00000 0.07795 0.07756 2.25188 A32 1.85034 -0.00530 0.00000 0.00824 0.00661 1.85695 A33 2.14076 0.00174 0.00000 0.07699 0.07422 2.21498 A34 2.08303 -0.00187 0.00000 0.00513 -0.00052 2.08251 A35 1.90750 0.00219 0.00000 -0.00111 -0.00013 1.90737 A36 2.34413 -0.00088 0.00000 0.00023 -0.00032 2.34380 A37 2.03137 -0.00125 0.00000 0.00119 0.00063 2.03201 A38 1.79155 -0.01035 0.00000 0.02675 0.02830 1.81985 A39 1.88872 0.00309 0.00000 -0.00735 -0.00757 1.88115 D1 -0.04025 0.00020 0.00000 0.14090 0.14155 0.10130 D2 2.94872 -0.00155 0.00000 0.11428 0.11492 3.06364 D3 -2.91618 -0.00146 0.00000 0.03216 0.03193 -2.88425 D4 0.07278 -0.00321 0.00000 0.00555 0.00530 0.07809 D5 0.67689 0.01054 0.00000 -0.13406 -0.13407 0.54282 D6 -3.03534 0.00182 0.00000 -0.02645 -0.02441 -3.05975 D7 -2.74042 0.01248 0.00000 -0.01696 -0.01787 -2.75829 D8 -0.16946 0.00376 0.00000 0.09065 0.09179 -0.07767 D9 -0.49953 -0.00849 0.00000 -0.09800 -0.09779 -0.59732 D10 2.97098 -0.00193 0.00000 -0.07749 -0.07760 2.89338 D11 2.79592 -0.00679 0.00000 -0.07014 -0.06974 2.72618 D12 -0.01676 -0.00023 0.00000 -0.04963 -0.04955 -0.06631 D13 0.35293 0.00824 0.00000 0.04941 0.04930 0.40224 D14 2.44821 0.00574 0.00000 0.12549 0.12677 2.57498 D15 -1.82338 0.00474 0.00000 0.11689 0.11634 -1.70704 D16 -3.09633 0.00097 0.00000 0.02425 0.02390 -3.07243 D17 -1.00105 -0.00154 0.00000 0.10033 0.10137 -0.89969 D18 1.01054 -0.00254 0.00000 0.09174 0.09094 1.10148 D19 0.26783 -0.00157 0.00000 -0.04089 -0.04069 0.22714 D20 2.44584 -0.00130 0.00000 -0.03598 -0.03555 2.41029 D21 -1.79865 -0.00036 0.00000 -0.05975 -0.05947 -1.85812 D22 -1.78036 -0.00534 0.00000 -0.13872 -0.13919 -1.91955 D23 0.39765 -0.00507 0.00000 -0.13381 -0.13405 0.26360 D24 2.43635 -0.00413 0.00000 -0.15758 -0.15797 2.27838 D25 2.44604 -0.00304 0.00000 -0.12965 -0.12973 2.31631 D26 -1.65914 -0.00277 0.00000 -0.12474 -0.12459 -1.78373 D27 0.37955 -0.00183 0.00000 -0.14851 -0.14850 0.23105 D28 -0.46520 -0.01193 0.00000 -0.13844 -0.13949 -0.60469 D29 1.66675 -0.01346 0.00000 -0.08017 -0.07913 1.58762 D30 -2.52157 -0.01028 0.00000 -0.09511 -0.09526 -2.61683 D31 -0.77805 -0.00910 0.00000 0.08207 0.08217 -0.69588 D32 2.91849 -0.00147 0.00000 -0.03962 -0.03850 2.87999 D33 -2.95161 -0.00580 0.00000 0.08178 0.08138 -2.87023 D34 0.74493 0.00183 0.00000 -0.03991 -0.03929 0.70564 D35 1.31122 -0.00699 0.00000 0.10368 0.10344 1.41466 D36 -1.27543 0.00064 0.00000 -0.01801 -0.01723 -1.29266 D37 -0.48165 -0.02107 0.00000 0.03872 0.03736 -0.44429 D38 0.00698 -0.00322 0.00000 0.00055 0.00103 0.00801 D39 2.67863 -0.00939 0.00000 0.05634 0.05565 2.73428 D40 -3.12393 0.00121 0.00000 0.00668 0.00713 -3.11680 D41 -0.45228 -0.00496 0.00000 0.06247 0.06175 -0.39053 D42 0.00163 -0.00052 0.00000 -0.00593 -0.00637 -0.00474 D43 3.13477 -0.00401 0.00000 -0.01069 -0.01104 3.12373 D44 -0.01208 0.00535 0.00000 0.00464 0.00436 -0.00773 D45 2.46894 -0.00318 0.00000 0.12482 0.12812 2.59706 D46 -2.66867 0.01286 0.00000 -0.00330 -0.00540 -2.67406 D47 -0.18764 0.00433 0.00000 0.11688 0.11836 -0.06928 D48 2.55902 0.00778 0.00000 -0.09876 -0.09864 2.46038 D49 -1.13641 0.00112 0.00000 -0.06348 -0.06382 -1.20023 D50 0.01356 -0.00591 0.00000 -0.00844 -0.00845 0.00511 D51 3.13306 -0.00222 0.00000 0.01028 0.00966 -3.14046 D52 -2.49370 0.00058 0.00000 -0.15642 -0.15465 -2.64835 D53 0.62580 0.00427 0.00000 -0.13771 -0.13653 0.48927 D54 -0.00933 0.00388 0.00000 0.00898 0.00920 -0.00012 D55 -3.13327 0.00093 0.00000 -0.00596 -0.00526 -3.13854 Item Value Threshold Converged? Maximum Force 0.021074 0.000450 NO RMS Force 0.006378 0.000300 NO Maximum Displacement 0.333418 0.001800 NO RMS Displacement 0.075082 0.001200 NO Predicted change in Energy=-3.286375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117231 0.662223 -1.295942 2 6 0 -1.053852 -0.737273 -1.473142 3 6 0 0.068964 -1.426274 -1.041848 4 6 0 1.411278 -0.773328 -1.124620 5 6 0 1.342044 0.737270 -1.154951 6 6 0 0.017851 1.332744 -0.797138 7 1 0 -2.085762 1.176309 -1.406600 8 1 0 -1.956534 -1.279362 -1.791024 9 1 0 0.062716 -2.524580 -0.948596 10 1 0 2.042714 -1.138258 -0.270043 11 1 0 2.148249 1.158457 -0.496173 12 1 0 0.008822 2.407190 -0.565610 13 1 0 1.906723 -1.143215 -2.065698 14 1 0 1.575231 1.092544 -2.199990 15 6 0 -1.504595 -1.156294 1.374764 16 6 0 -0.117715 -0.711769 1.093708 17 6 0 -0.121179 0.698149 1.100902 18 6 0 -1.533251 1.116335 1.379732 19 1 0 0.697847 -1.396079 1.318884 20 1 0 0.700985 1.355679 1.398607 21 8 0 -2.332125 -0.026053 1.538001 22 8 0 -2.057616 -2.237948 1.504486 23 8 0 -2.096677 2.193545 1.494186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412093 0.000000 3 C 2.415252 1.386164 0.000000 4 C 2.912648 2.489905 1.494990 0.000000 5 C 2.464456 2.831225 2.512857 1.512489 0.000000 6 C 1.409545 2.427035 2.770321 2.546453 1.495361 7 H 1.102081 2.175101 3.398430 4.013712 3.464958 8 H 2.172392 1.099885 2.164599 3.470205 3.918164 9 H 3.415939 2.171713 1.102276 2.217315 3.509833 10 H 3.778817 3.346185 2.138767 1.123471 2.188974 11 H 3.398417 3.847299 3.361848 2.160987 1.123100 12 H 2.201429 3.441008 3.863401 3.520664 2.216627 13 H 3.605056 3.046459 2.122675 1.126015 2.164382 14 H 2.872600 3.284602 3.155088 2.159810 1.128142 15 C 3.254185 2.913643 2.896375 3.859520 4.253045 16 C 2.932118 2.732347 2.259638 2.694919 3.047470 17 C 2.595818 3.091280 3.023360 3.076787 2.689131 18 C 2.745637 3.435779 3.859534 4.302657 3.851704 19 H 3.790571 3.361232 2.443247 2.620594 3.329568 20 H 3.323761 3.963185 3.754268 3.376961 2.704448 21 O 3.159260 3.347656 3.792290 4.654142 4.618893 22 O 4.139772 3.482217 3.415402 4.592443 5.242348 23 O 3.330026 4.299094 4.921845 5.288310 4.578587 6 7 8 9 10 6 C 0.000000 7 H 2.195701 0.000000 8 H 3.421857 2.488937 0.000000 9 H 3.860558 4.303755 2.517464 0.000000 10 H 3.237862 4.867577 4.281037 2.510521 0.000000 11 H 2.158599 4.330825 4.946599 4.256630 2.310232 12 H 1.099146 2.570917 4.353726 4.946912 4.098083 13 H 3.362656 4.664177 3.875402 2.560556 1.800804 14 H 2.109768 3.746913 4.273939 4.115492 2.986589 15 C 3.637350 3.676245 3.200252 3.118762 3.910131 16 C 2.788138 3.699945 3.467722 2.736758 2.590205 17 C 2.006140 3.221147 3.955037 3.823643 3.151875 18 C 2.681700 2.841216 3.996527 4.607004 4.537893 19 H 3.519434 4.668396 4.090341 2.611202 2.097577 20 H 2.299673 3.958196 4.917275 4.579647 3.286998 21 O 3.580726 3.190148 3.576907 4.261581 4.862638 22 O 4.728095 4.486910 3.433583 3.255085 4.601193 23 O 3.234559 3.073995 4.782607 5.735056 5.598926 11 12 13 14 15 11 H 0.000000 12 H 2.478166 0.000000 13 H 2.796325 4.296239 0.000000 14 H 1.798802 2.617849 2.264186 0.000000 15 C 4.711873 4.330577 4.845002 5.226994 0.000000 16 C 3.340667 3.535145 3.777081 4.119473 1.483251 17 C 2.812977 2.390603 4.186928 3.732191 2.329764 18 C 4.132098 2.797973 5.367493 4.741059 2.272815 19 H 3.453078 4.300108 3.602876 4.398354 2.216162 20 H 2.392417 2.333005 4.438432 3.712607 3.342927 21 O 5.061095 3.978176 5.674727 5.521890 1.410282 22 O 5.764330 5.489332 5.446158 6.165460 1.221735 23 O 4.801284 2.953223 6.311414 5.323725 3.403857 16 17 18 19 20 16 C 0.000000 17 C 1.409941 0.000000 18 C 2.329703 1.498857 0.000000 19 H 1.088175 2.259228 3.360614 0.000000 20 H 2.244454 1.094042 2.247099 2.752914 0.000000 21 O 2.360342 2.367236 1.402961 3.332524 3.335922 22 O 2.502235 3.540245 3.397313 2.887173 4.531583 23 O 3.538011 2.508679 1.221036 4.552526 2.921997 21 22 23 21 O 0.000000 22 O 2.229116 0.000000 23 O 2.232481 4.431677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685132 -0.698268 1.386453 2 6 0 0.923598 0.692369 1.443618 3 6 0 1.452979 1.336714 0.336357 4 6 0 2.432864 0.619138 -0.535367 5 6 0 2.330383 -0.886775 -0.438693 6 6 0 1.108756 -1.410664 0.246343 7 1 0 0.049041 -1.168148 2.154036 8 1 0 0.531853 1.269494 2.294034 9 1 0 1.437310 2.435878 0.255084 10 1 0 2.299981 0.972561 -1.593488 11 1 0 2.420312 -1.331025 -1.466267 12 1 0 0.886838 -2.478071 0.106645 13 1 0 3.463630 0.944134 -0.219441 14 1 0 3.211914 -1.275806 0.148045 15 6 0 -1.374530 1.195372 -0.275366 16 6 0 -0.213541 0.679417 -1.040826 17 6 0 -0.290641 -0.728242 -1.018800 18 6 0 -1.510552 -1.072668 -0.218950 19 1 0 0.241870 1.329084 -1.785580 20 1 0 0.052339 -1.417277 -1.796311 21 8 0 -2.133017 0.109569 0.209015 22 8 0 -1.805224 2.304659 0.001437 23 8 0 -2.044481 -2.119126 0.113876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634851 0.8768707 0.6593765 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2006980806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.463520028179E-01 A.U. after 18 cycles Convg = 0.7776D-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 0.003830260 -0.011251962 -0.007734901 2 6 -0.007985059 0.020374826 0.004775337 3 6 0.007393217 0.010480695 0.004910244 4 6 -0.005474865 -0.009418954 -0.000225794 5 6 0.008114246 0.010525837 -0.002424945 6 6 -0.006270194 -0.018869719 0.000509342 7 1 0.002406577 0.000678891 -0.001116027 8 1 -0.001053881 -0.000407645 0.000863948 9 1 -0.000881279 0.001616576 0.001799630 10 1 0.002133045 0.002098836 -0.001003929 11 1 -0.000822434 0.000293014 0.000959120 12 1 -0.002317729 0.002886476 -0.004051954 13 1 0.000664617 0.000644469 -0.000202480 14 1 0.000643941 -0.000433502 -0.000031947 15 6 -0.001291099 -0.003223946 0.000893454 16 6 -0.003742973 -0.012149485 0.000108613 17 6 -0.001645708 0.003076404 -0.006135366 18 6 -0.000511491 0.001090226 0.003833136 19 1 0.003877709 0.001742330 0.001133367 20 1 0.002306961 -0.001844849 0.003922295 21 8 -0.000742928 0.001415121 -0.000402252 22 8 0.000803007 0.000283206 -0.000399192 23 8 0.000566062 0.000393155 0.000020302 ------------------------------------------------------------------- Cartesian Forces: Max 0.020374826 RMS 0.005296605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020964638 RMS 0.004297317 Search for a saddle point. Step number 11 out of a maximum of 129 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 --- -0.28771 -0.00655 0.00584 0.00943 0.01328 Eigenvalues --- 0.01550 0.01868 0.02056 0.02442 0.03093 Eigenvalues --- 0.03327 0.03852 0.04045 0.04223 0.04528 Eigenvalues --- 0.04847 0.05457 0.05794 0.07383 0.07877 Eigenvalues --- 0.08351 0.08932 0.09037 0.09463 0.09557 Eigenvalues --- 0.10859 0.11087 0.12270 0.13734 0.14834 Eigenvalues --- 0.17192 0.18181 0.19522 0.22218 0.25334 Eigenvalues --- 0.26525 0.28898 0.31440 0.31702 0.31923 Eigenvalues --- 0.33124 0.34362 0.34913 0.35268 0.36659 Eigenvalues --- 0.37076 0.38003 0.39182 0.40576 0.41373 Eigenvalues --- 0.43575 0.45594 0.47848 0.51974 0.59077 Eigenvalues --- 0.68192 0.75713 0.88682 1.16495 1.18946 Eigenvalues --- 1.37750 2.22432 6.82232 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 D7 1 -0.25599 -0.24229 -0.23727 0.22473 -0.21495 D13 D31 R2 D9 D48 1 -0.21492 0.20189 -0.19377 0.19377 -0.17819 RFO step: Lambda0=1.830398360D-04 Lambda=-1.20336970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.09988773 RMS(Int)= 0.00429156 Iteration 2 RMS(Cart)= 0.00541873 RMS(Int)= 0.00152036 Iteration 3 RMS(Cart)= 0.00001902 RMS(Int)= 0.00152029 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00152029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66847 -0.02096 0.00000 -0.06928 -0.06932 2.59914 R2 2.66365 -0.00958 0.00000 -0.03707 -0.03768 2.62597 R3 2.08263 -0.00261 0.00000 0.00408 0.00405 2.08668 R4 2.61947 0.00656 0.00000 0.01797 0.01849 2.63796 R5 2.07848 0.00082 0.00000 0.00335 0.00335 2.08183 R6 2.82512 -0.00344 0.00000 -0.01878 -0.01823 2.80689 R7 2.08300 -0.00145 0.00000 0.00075 0.00075 2.08375 R8 2.85819 0.00391 0.00000 0.02267 0.02269 2.88088 R9 2.12305 0.00195 0.00000 -0.00076 -0.00083 2.12222 R10 2.12786 0.00025 0.00000 -0.00514 -0.00514 2.12272 R11 2.82582 -0.00079 0.00000 -0.00929 -0.00980 2.81603 R12 2.12235 0.00008 0.00000 0.00222 0.00222 2.12457 R13 2.13188 0.00003 0.00000 -0.00527 -0.00527 2.12661 R14 2.07708 0.00199 0.00000 0.00637 0.00637 2.08345 R15 5.36912 0.00330 0.00000 0.19426 0.19434 5.56346 R16 3.96385 0.00158 0.00000 0.07428 0.07423 4.03808 R17 2.80294 0.00122 0.00000 0.02094 0.02075 2.82369 R18 2.66505 0.00299 0.00000 0.00809 0.00745 2.67250 R19 2.30874 -0.00066 0.00000 -0.00520 -0.00520 2.30354 R20 2.66440 0.00103 0.00000 -0.00907 -0.00858 2.65582 R21 2.05635 -0.00289 0.00000 -0.00021 -0.00018 2.05617 R22 2.83243 0.00050 0.00000 -0.03651 -0.03599 2.79644 R23 2.06744 0.00169 0.00000 -0.00444 -0.00444 2.06300 R24 2.65121 0.00135 0.00000 0.01447 0.01429 2.66550 R25 2.30742 0.00009 0.00000 -0.00158 -0.00158 2.30585 A1 2.07113 -0.00112 0.00000 -0.00757 -0.00959 2.06154 A2 2.08191 0.00296 0.00000 -0.02359 -0.02235 2.05956 A3 2.11921 -0.00220 0.00000 0.03441 0.03486 2.15407 A4 2.08281 -0.00031 0.00000 -0.04157 -0.04242 2.04039 A5 2.08047 0.00011 0.00000 0.03023 0.02943 2.10991 A6 2.10567 0.00033 0.00000 0.00157 0.00190 2.10757 A7 2.08630 0.00571 0.00000 0.03200 0.02650 2.11280 A8 2.11413 -0.00372 0.00000 -0.05576 -0.05369 2.06045 A9 2.03192 -0.00151 0.00000 0.01127 0.01330 2.04522 A10 1.97819 -0.00611 0.00000 -0.02838 -0.03083 1.94737 A11 1.89722 -0.00103 0.00000 -0.03552 -0.03347 1.86375 A12 1.87325 0.00777 0.00000 0.03009 0.02941 1.90266 A13 1.94486 0.00654 0.00000 0.00738 0.00578 1.95064 A14 1.90865 -0.00428 0.00000 -0.00643 -0.00505 1.90360 A15 1.85639 -0.00262 0.00000 0.03810 0.03807 1.89446 A16 2.01912 -0.00461 0.00000 -0.02935 -0.03323 1.98589 A17 1.90703 0.00249 0.00000 0.00691 0.00791 1.91493 A18 1.90037 0.00000 0.00000 0.01399 0.01475 1.91512 A19 1.92408 0.00178 0.00000 -0.01591 -0.01661 1.90747 A20 1.85385 0.00092 0.00000 0.03754 0.04060 1.89446 A21 1.85135 -0.00035 0.00000 -0.01075 -0.01114 1.84021 A22 2.02528 0.00858 0.00000 0.09194 0.09096 2.11624 A23 2.13286 -0.00657 0.00000 -0.03187 -0.03396 2.09890 A24 2.03414 -0.00238 0.00000 -0.02015 -0.02126 2.01288 A25 1.82944 0.00645 0.00000 -0.01233 -0.01289 1.81655 A26 1.90753 -0.00121 0.00000 -0.01729 -0.01768 1.88985 A27 2.35844 -0.00012 0.00000 0.00400 0.00413 2.36258 A28 2.01711 0.00133 0.00000 0.01351 0.01365 2.03075 A29 1.87175 0.00026 0.00000 -0.00356 -0.00330 1.86844 A30 2.06361 0.00366 0.00000 0.02392 0.02254 2.08614 A31 2.25188 -0.00385 0.00000 -0.04005 -0.04001 2.21187 A32 1.85695 0.00097 0.00000 0.01991 0.01828 1.87523 A33 2.21498 -0.00354 0.00000 0.01196 0.00761 2.22259 A34 2.08251 0.00167 0.00000 0.03637 0.03314 2.11565 A35 1.90737 -0.00087 0.00000 -0.00790 -0.00720 1.90017 A36 2.34380 -0.00034 0.00000 0.01148 0.01113 2.35494 A37 2.03201 0.00121 0.00000 -0.00360 -0.00395 2.02806 A38 1.81985 0.00213 0.00000 -0.01626 -0.01661 1.80324 A39 1.88115 0.00085 0.00000 0.00836 0.00779 1.88894 D1 0.10130 -0.00295 0.00000 0.10380 0.09942 0.20072 D2 3.06364 -0.00212 0.00000 0.04306 0.04058 3.10422 D3 -2.88425 -0.00017 0.00000 0.07758 0.07431 -2.80994 D4 0.07809 0.00066 0.00000 0.01684 0.01547 0.09356 D5 0.54282 0.00209 0.00000 -0.09466 -0.09766 0.44516 D6 -3.05975 0.00082 0.00000 -0.00277 -0.00370 -3.06345 D7 -2.75829 -0.00026 0.00000 -0.07336 -0.07670 -2.83498 D8 -0.07767 -0.00153 0.00000 0.01853 0.01726 -0.06041 D9 -0.59732 0.00183 0.00000 -0.13175 -0.13148 -0.72880 D10 2.89338 0.00049 0.00000 -0.09283 -0.09128 2.80210 D11 2.72618 0.00101 0.00000 -0.07303 -0.07563 2.65055 D12 -0.06631 -0.00032 0.00000 -0.03411 -0.03542 -0.10173 D13 0.40224 -0.00153 0.00000 0.14933 0.15107 0.55330 D14 2.57498 0.00185 0.00000 0.11200 0.11449 2.68947 D15 -1.70704 0.00228 0.00000 0.15429 0.15685 -1.55019 D16 -3.07243 -0.00078 0.00000 0.09876 0.09808 -2.97435 D17 -0.89969 0.00260 0.00000 0.06142 0.06151 -0.83818 D18 1.10148 0.00303 0.00000 0.10371 0.10386 1.20534 D19 0.22714 -0.00336 0.00000 -0.15813 -0.15472 0.07242 D20 2.41029 -0.00242 0.00000 -0.19626 -0.19493 2.21536 D21 -1.85812 -0.00149 0.00000 -0.19761 -0.19564 -2.05375 D22 -1.91955 -0.00245 0.00000 -0.09564 -0.09349 -2.01304 D23 0.26360 -0.00151 0.00000 -0.13378 -0.13370 0.12990 D24 2.27838 -0.00057 0.00000 -0.13513 -0.13441 2.14397 D25 2.31631 -0.00047 0.00000 -0.14290 -0.14094 2.17537 D26 -1.78373 0.00047 0.00000 -0.18103 -0.18115 -1.96488 D27 0.23105 0.00141 0.00000 -0.18238 -0.18186 0.04919 D28 -0.60469 0.01862 0.00000 0.16257 0.16284 -0.44185 D29 1.58762 0.01460 0.00000 0.10562 0.10464 1.69226 D30 -2.61683 0.01145 0.00000 0.12528 0.12603 -2.49079 D31 -0.69588 0.00054 0.00000 0.12596 0.12794 -0.56794 D32 2.87999 0.00309 0.00000 0.04479 0.04369 2.92367 D33 -2.87023 -0.00073 0.00000 0.15281 0.15527 -2.71496 D34 0.70564 0.00182 0.00000 0.07164 0.07101 0.77665 D35 1.41466 -0.00168 0.00000 0.15298 0.15499 1.56965 D36 -1.29266 0.00087 0.00000 0.07181 0.07073 -1.22193 D37 -0.44429 0.01562 0.00000 -0.05834 -0.05798 -0.50227 D38 0.00801 0.00018 0.00000 0.05551 0.05515 0.06316 D39 2.73428 -0.00084 0.00000 0.00412 0.00295 2.73722 D40 -3.11680 0.00012 0.00000 0.03755 0.03783 -3.07897 D41 -0.39053 -0.00090 0.00000 -0.01383 -0.01437 -0.40490 D42 -0.00474 -0.00057 0.00000 -0.04053 -0.04040 -0.04514 D43 3.12373 -0.00054 0.00000 -0.02652 -0.02686 3.09687 D44 -0.00773 0.00025 0.00000 -0.04654 -0.04710 -0.05482 D45 2.59706 -0.00065 0.00000 0.09537 0.09503 2.69209 D46 -2.67406 -0.00118 0.00000 -0.00990 -0.01107 -2.68514 D47 -0.06928 -0.00208 0.00000 0.13201 0.13105 0.06177 D48 2.46038 -0.00153 0.00000 0.06787 0.06787 2.52824 D49 -1.20023 -0.00102 0.00000 0.01922 0.01929 -1.18094 D50 0.00511 -0.00062 0.00000 0.02334 0.02368 0.02879 D51 -3.14046 -0.00104 0.00000 0.01973 0.02064 -3.11982 D52 -2.64835 0.00209 0.00000 -0.09721 -0.09892 -2.74727 D53 0.48927 0.00168 0.00000 -0.10082 -0.10197 0.38730 D54 -0.00012 0.00074 0.00000 0.01132 0.01151 0.01139 D55 -3.13854 0.00107 0.00000 0.01417 0.01388 -3.12466 Item Value Threshold Converged? Maximum Force 0.020965 0.000450 NO RMS Force 0.004297 0.000300 NO Maximum Displacement 0.472155 0.001800 NO RMS Displacement 0.100790 0.001200 NO Predicted change in Energy=-9.685854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130126 0.668627 -1.345790 2 6 0 -1.060653 -0.701050 -1.450213 3 6 0 0.077448 -1.317530 -0.927390 4 6 0 1.427387 -0.731825 -1.129534 5 6 0 1.372925 0.789908 -1.203377 6 6 0 0.015422 1.355092 -0.961747 7 1 0 -2.120159 1.146849 -1.448016 8 1 0 -1.950137 -1.293756 -1.716979 9 1 0 0.024899 -2.394956 -0.698743 10 1 0 2.065250 -1.084687 -0.275241 11 1 0 2.096055 1.231645 -0.464495 12 1 0 -0.019216 2.444434 -0.795392 13 1 0 1.859707 -1.130434 -2.086611 14 1 0 1.729308 1.134199 -2.213759 15 6 0 -1.557612 -1.211381 1.356284 16 6 0 -0.149634 -0.795433 1.078235 17 6 0 -0.108174 0.606340 1.170203 18 6 0 -1.488188 1.075064 1.426516 19 1 0 0.664842 -1.485709 1.288154 20 1 0 0.755119 1.228810 1.413196 21 8 0 -2.339705 -0.045158 1.524471 22 8 0 -2.142853 -2.275382 1.462630 23 8 0 -2.015018 2.166348 1.569494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375408 0.000000 3 C 2.361803 1.395947 0.000000 4 C 2.923851 2.508809 1.485344 0.000000 5 C 2.510030 2.864644 2.489121 1.524496 0.000000 6 C 1.389606 2.371552 2.673563 2.525276 1.490178 7 H 1.104225 2.130091 3.342708 4.026900 3.519786 8 H 2.158968 1.101656 2.176033 3.473979 3.955778 9 H 3.337407 2.147660 1.102672 2.217782 3.495023 10 H 3.798765 3.361399 2.104963 1.123030 2.203374 11 H 3.391447 3.830373 3.284409 2.178212 1.124275 12 H 2.165767 3.377492 3.765520 3.506127 2.200446 13 H 3.567147 3.019582 2.134302 1.123294 2.169050 14 H 3.024317 3.425642 3.224029 2.179162 1.125353 15 C 3.319394 2.895485 2.810668 3.914011 4.375507 16 C 2.996787 2.689222 2.084870 2.713905 3.168160 17 C 2.716337 3.079459 2.852302 3.072038 2.803788 18 C 2.824727 3.407777 3.703593 4.277711 3.896616 19 H 3.847172 3.330417 2.298249 2.644812 3.447831 20 H 3.388208 3.901346 3.524405 3.280474 2.724109 21 O 3.195461 3.303773 3.670583 4.658994 4.682105 22 O 4.192854 3.483437 3.399913 4.674237 5.372549 23 O 3.394861 4.272168 4.769722 5.247314 4.589286 6 7 8 9 10 6 C 0.000000 7 H 2.200121 0.000000 8 H 3.383813 2.461260 0.000000 9 H 3.759271 4.207976 2.479962 0.000000 10 H 3.259694 4.885980 4.271493 2.461542 0.000000 11 H 2.142786 4.330239 4.931332 4.182917 2.324255 12 H 1.102515 2.554135 4.307184 4.840555 4.131616 13 H 3.293106 4.629596 3.831216 2.625208 1.823569 14 H 2.133948 3.924911 4.436223 4.201811 2.965496 15 C 3.799274 3.706994 3.099324 2.851022 3.975305 16 C 2.968758 3.746648 3.362047 2.397204 2.611757 17 C 2.262988 3.345939 3.916505 3.538141 3.110089 18 C 2.836029 2.944058 3.963113 4.341335 4.493042 19 H 3.681569 4.708845 3.988206 2.276843 2.136859 20 H 2.490672 4.057151 4.845590 4.257368 3.149529 21 O 3.699811 3.210102 3.495391 4.006941 4.870648 22 O 4.869917 4.492665 3.333263 3.063491 4.705962 23 O 3.344847 3.186816 4.772570 5.487408 5.533612 11 12 13 14 15 11 H 0.000000 12 H 2.460634 0.000000 13 H 2.875159 4.239963 0.000000 14 H 1.789951 2.604960 2.271945 0.000000 15 C 4.757404 4.512355 4.851613 5.389879 0.000000 16 C 3.395906 3.744893 3.763765 4.253367 1.494231 17 C 2.814582 2.692595 4.182796 3.886667 2.332296 18 C 4.055520 2.994984 5.330543 4.858743 2.288577 19 H 3.536123 4.500569 3.597633 4.501156 2.240357 20 H 2.307345 2.637270 4.362889 3.756701 3.362513 21 O 5.026149 4.118798 5.643829 5.649966 1.414225 22 O 5.829356 5.646694 5.470695 6.335196 1.218981 23 O 4.680994 3.106967 6.264932 5.422021 3.415221 16 17 18 19 20 16 C 0.000000 17 C 1.405398 0.000000 18 C 2.326324 1.479810 0.000000 19 H 1.088080 2.233413 3.348468 0.000000 20 H 2.242395 1.091691 2.248608 2.718897 0.000000 21 O 2.357637 2.351528 1.410523 3.340409 3.348628 22 O 2.512157 3.539739 3.413998 2.921844 4.547532 23 O 3.534563 2.495819 1.220202 4.538537 2.928662 21 22 23 21 O 0.000000 22 O 2.239749 0.000000 23 O 2.235667 4.444854 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780206 0.633526 1.430197 2 6 0 -0.839267 -0.740603 1.424937 3 6 0 -1.250153 -1.350693 0.238501 4 6 0 -2.377088 -0.799017 -0.556431 5 6 0 -2.461127 0.718063 -0.431955 6 6 0 -1.354549 1.317795 0.365814 7 1 0 -0.172090 1.123358 2.210947 8 1 0 -0.368424 -1.330000 2.227784 9 1 0 -1.001978 -2.414692 0.089498 10 1 0 -2.212259 -1.121081 -1.619589 11 1 0 -2.474890 1.182469 -1.455739 12 1 0 -1.263607 2.414357 0.296393 13 1 0 -3.338379 -1.251005 -0.191171 14 1 0 -3.440579 1.006726 0.041085 15 6 0 1.510925 -1.105574 -0.226495 16 6 0 0.297323 -0.728118 -1.012259 17 6 0 0.267445 0.675533 -1.075626 18 6 0 1.404803 1.180036 -0.274545 19 1 0 -0.100663 -1.421453 -1.750372 20 1 0 -0.202924 1.293959 -1.842498 21 8 0 2.129763 0.080843 0.231203 22 8 0 2.050300 -2.152840 0.086909 23 8 0 1.828331 2.285956 0.019492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638870 0.8618683 0.6545102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4344700609 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.454788316617E-01 A.U. after 18 cycles Convg = 0.7891D-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 -0.000364576 0.026342511 -0.008748244 2 6 -0.001834641 -0.025833486 0.006597528 3 6 -0.006009879 -0.015506394 -0.006909848 4 6 -0.004484607 0.004387358 0.003446734 5 6 0.003011648 0.000984573 0.004094732 6 6 -0.001024910 0.004247656 0.002891817 7 1 0.003974058 0.004958339 -0.000673186 8 1 0.000151455 -0.000536339 0.000911720 9 1 0.003012133 -0.004091202 -0.006053069 10 1 0.005857871 0.003373845 -0.003178156 11 1 -0.000255683 -0.000476948 0.000398858 12 1 -0.001161306 -0.000909020 0.003311704 13 1 0.000360240 -0.001192329 0.000997979 14 1 -0.002001686 -0.000792099 -0.000892128 15 6 -0.001966757 0.009786466 -0.002238931 16 6 -0.001363217 0.001627611 0.005091012 17 6 0.002668334 0.001622875 -0.006249653 18 6 -0.001512128 -0.002146513 0.001747615 19 1 0.004353857 -0.001733511 0.005628406 20 1 -0.000198274 -0.000749262 -0.001845554 21 8 -0.000018885 -0.004483523 0.001129685 22 8 0.000290936 -0.000620921 0.000080137 23 8 -0.001483987 0.001740313 0.000460841 ------------------------------------------------------------------- Cartesian Forces: Max 0.026342511 RMS 0.005867191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032541227 RMS 0.004954326 Search for a saddle point. Step number 12 out of a maximum of 129 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 --- -0.28720 -0.00695 0.00891 0.01071 0.01477 Eigenvalues --- 0.01791 0.01971 0.02399 0.02482 0.03098 Eigenvalues --- 0.03308 0.03858 0.04042 0.04249 0.04561 Eigenvalues --- 0.04914 0.05447 0.05854 0.07373 0.07844 Eigenvalues --- 0.08342 0.08773 0.09047 0.09445 0.10233 Eigenvalues --- 0.10901 0.10945 0.12169 0.13722 0.14836 Eigenvalues --- 0.17067 0.18053 0.19202 0.22060 0.25328 Eigenvalues --- 0.26792 0.29052 0.31553 0.31729 0.32062 Eigenvalues --- 0.33120 0.34381 0.34911 0.35453 0.36600 Eigenvalues --- 0.37077 0.38140 0.39251 0.40637 0.41368 Eigenvalues --- 0.43654 0.46098 0.48066 0.52204 0.59581 Eigenvalues --- 0.67981 0.75790 0.88764 1.16485 1.18961 Eigenvalues --- 1.37716 2.22458 6.91358 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 D13 1 -0.25478 -0.24257 -0.23689 0.22415 -0.21344 D7 D31 R2 D9 D45 1 -0.20979 0.20500 -0.19622 0.18971 0.17766 RFO step: Lambda0=8.952828148D-05 Lambda=-1.38097936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.10213501 RMS(Int)= 0.00496760 Iteration 2 RMS(Cart)= 0.01580059 RMS(Int)= 0.00086069 Iteration 3 RMS(Cart)= 0.00020052 RMS(Int)= 0.00085648 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00085648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59914 0.03254 0.00000 0.04683 0.04688 2.64602 R2 2.62597 0.00009 0.00000 0.00062 0.00036 2.62634 R3 2.08668 -0.00138 0.00000 -0.01728 -0.01732 2.06936 R4 2.63796 0.00220 0.00000 -0.00465 -0.00446 2.63350 R5 2.08183 -0.00005 0.00000 0.00103 0.00103 2.08286 R6 2.80689 0.00736 0.00000 0.01624 0.01660 2.82350 R7 2.08375 0.00260 0.00000 0.00133 0.00133 2.08508 R8 2.88088 0.00109 0.00000 -0.00125 -0.00128 2.87960 R9 2.12222 0.00151 0.00000 -0.01566 -0.01577 2.10645 R10 2.12272 -0.00029 0.00000 0.00465 0.00465 2.12736 R11 2.81603 0.00016 0.00000 -0.00838 -0.00876 2.80727 R12 2.12457 -0.00009 0.00000 0.00172 0.00172 2.12630 R13 2.12661 -0.00008 0.00000 -0.00049 -0.00049 2.12611 R14 2.08345 -0.00036 0.00000 0.00054 0.00054 2.08400 R15 5.56346 0.00010 0.00000 0.13935 0.13949 5.70295 R16 4.03808 0.00127 0.00000 0.13050 0.13040 4.16848 R17 2.82369 -0.00034 0.00000 -0.00070 -0.00065 2.82303 R18 2.67250 -0.00470 0.00000 -0.01465 -0.01462 2.65787 R19 2.30354 0.00041 0.00000 0.00284 0.00284 2.30638 R20 2.65582 0.00093 0.00000 0.00805 0.00802 2.66384 R21 2.05617 0.00737 0.00000 0.03185 0.03190 2.08807 R22 2.79644 0.00402 0.00000 -0.00071 -0.00075 2.79568 R23 2.06300 -0.00099 0.00000 0.00348 0.00348 2.06647 R24 2.66550 -0.00027 0.00000 -0.00218 -0.00218 2.66332 R25 2.30585 0.00225 0.00000 0.00028 0.00028 2.30613 A1 2.06154 0.00100 0.00000 0.00600 0.00545 2.06699 A2 2.05956 0.00544 0.00000 0.04178 0.04221 2.10177 A3 2.15407 -0.00656 0.00000 -0.04999 -0.04987 2.10420 A4 2.04039 -0.00206 0.00000 0.02883 0.02786 2.06825 A5 2.10991 0.00228 0.00000 -0.02157 -0.02285 2.08706 A6 2.10757 0.00023 0.00000 0.01161 0.01040 2.11797 A7 2.11280 -0.00664 0.00000 -0.05519 -0.05619 2.05661 A8 2.06045 0.00592 0.00000 0.06600 0.06492 2.12537 A9 2.04522 0.00053 0.00000 -0.02752 -0.02678 2.01844 A10 1.94737 0.00659 0.00000 0.05207 0.05153 1.99890 A11 1.86375 0.00984 0.00000 0.06129 0.06267 1.92642 A12 1.90266 -0.00768 0.00000 -0.04341 -0.04265 1.86001 A13 1.95064 -0.01479 0.00000 -0.06565 -0.06772 1.88292 A14 1.90360 0.00423 0.00000 -0.02310 -0.02224 1.88136 A15 1.89446 0.00173 0.00000 0.01937 0.01831 1.91277 A16 1.98589 0.00362 0.00000 -0.00738 -0.00978 1.97611 A17 1.91493 -0.00274 0.00000 -0.00159 -0.00158 1.91335 A18 1.91512 0.00029 0.00000 0.00310 0.00447 1.91960 A19 1.90747 0.00066 0.00000 0.00389 0.00458 1.91205 A20 1.89446 -0.00337 0.00000 0.00753 0.00834 1.90279 A21 1.84021 0.00138 0.00000 -0.00532 -0.00564 1.83457 A22 2.11624 -0.00403 0.00000 -0.00091 -0.00232 2.11392 A23 2.09890 0.00071 0.00000 -0.01102 -0.01077 2.08814 A24 2.01288 0.00266 0.00000 0.01223 0.01343 2.02631 A25 1.81655 0.00633 0.00000 -0.05302 -0.05409 1.76246 A26 1.88985 0.00412 0.00000 0.02315 0.02313 1.91299 A27 2.36258 -0.00268 0.00000 -0.02589 -0.02595 2.33663 A28 2.03075 -0.00144 0.00000 0.00274 0.00266 2.03341 A29 1.86844 -0.00186 0.00000 -0.02655 -0.02640 1.84204 A30 2.08614 -0.00038 0.00000 0.07939 0.07858 2.16472 A31 2.21187 0.00330 0.00000 -0.06449 -0.06362 2.14824 A32 1.87523 -0.00115 0.00000 0.01517 0.01509 1.89032 A33 2.22259 -0.00014 0.00000 -0.01258 -0.01266 2.20993 A34 2.11565 0.00094 0.00000 -0.00277 -0.00249 2.11316 A35 1.90017 0.00053 0.00000 -0.00555 -0.00565 1.89452 A36 2.35494 0.00042 0.00000 0.00652 0.00657 2.36150 A37 2.02806 -0.00095 0.00000 -0.00095 -0.00090 2.02716 A38 1.80324 -0.00628 0.00000 0.03873 0.03803 1.84127 A39 1.88894 -0.00146 0.00000 -0.00642 -0.00647 1.88247 D1 0.20072 -0.00221 0.00000 -0.08644 -0.08664 0.11408 D2 3.10422 -0.00014 0.00000 0.00265 0.00275 3.10696 D3 -2.80994 -0.00068 0.00000 -0.06457 -0.06527 -2.87520 D4 0.09356 0.00138 0.00000 0.02452 0.02412 0.11768 D5 0.44516 0.00345 0.00000 0.04432 0.04199 0.48714 D6 -3.06345 0.00190 0.00000 0.04777 0.04579 -3.01766 D7 -2.83498 0.00285 0.00000 0.02886 0.02801 -2.80698 D8 -0.06041 0.00129 0.00000 0.03231 0.03181 -0.02860 D9 -0.72880 0.00368 0.00000 0.06347 0.06450 -0.66430 D10 2.80210 0.00403 0.00000 0.11686 0.11965 2.92176 D11 2.65055 0.00132 0.00000 -0.02069 -0.02180 2.62875 D12 -0.10173 0.00167 0.00000 0.03270 0.03335 -0.06838 D13 0.55330 0.00030 0.00000 0.05124 0.05040 0.60370 D14 2.68947 -0.00748 0.00000 0.04223 0.04310 2.73257 D15 -1.55019 -0.00407 0.00000 0.07584 0.07531 -1.47488 D16 -2.97435 0.00113 0.00000 0.01838 0.01894 -2.95540 D17 -0.83818 -0.00665 0.00000 0.00937 0.01165 -0.82653 D18 1.20534 -0.00324 0.00000 0.04298 0.04386 1.24920 D19 0.07242 0.00112 0.00000 -0.11329 -0.11354 -0.04112 D20 2.21536 0.00249 0.00000 -0.11465 -0.11566 2.09970 D21 -2.05375 0.00276 0.00000 -0.12021 -0.12082 -2.17457 D22 -2.01304 -0.00585 0.00000 -0.18222 -0.18051 -2.19355 D23 0.12990 -0.00448 0.00000 -0.18358 -0.18262 -0.05272 D24 2.14397 -0.00421 0.00000 -0.18913 -0.18778 1.95618 D25 2.17537 -0.00149 0.00000 -0.14977 -0.14994 2.02543 D26 -1.96488 -0.00012 0.00000 -0.15113 -0.15205 -2.11693 D27 0.04919 0.00015 0.00000 -0.15668 -0.15722 -0.10803 D28 -0.44185 -0.01508 0.00000 -0.16970 -0.16773 -0.60959 D29 1.69226 -0.00941 0.00000 -0.10466 -0.10595 1.58631 D30 -2.49079 -0.01221 0.00000 -0.16146 -0.16212 -2.65292 D31 -0.56794 -0.00300 0.00000 0.07186 0.07067 -0.49727 D32 2.92367 -0.00121 0.00000 0.07305 0.07166 2.99534 D33 -2.71496 -0.00248 0.00000 0.07619 0.07615 -2.63882 D34 0.77665 -0.00070 0.00000 0.07738 0.07714 0.85379 D35 1.56965 -0.00265 0.00000 0.07639 0.07588 1.64552 D36 -1.22193 -0.00087 0.00000 0.07758 0.07687 -1.14506 D37 -0.50227 0.00323 0.00000 0.16808 0.16863 -0.33363 D38 0.06316 -0.00247 0.00000 0.00464 0.00456 0.06772 D39 2.73722 0.00044 0.00000 -0.03961 -0.04050 2.69672 D40 -3.07897 -0.00117 0.00000 0.02522 0.02537 -3.05360 D41 -0.40490 0.00174 0.00000 -0.01903 -0.01970 -0.42460 D42 -0.04514 0.00145 0.00000 -0.01208 -0.01211 -0.05725 D43 3.09687 0.00044 0.00000 -0.02821 -0.02885 3.06801 D44 -0.05482 0.00261 0.00000 0.00403 0.00423 -0.05060 D45 2.69209 0.00186 0.00000 0.00414 0.00468 2.69677 D46 -2.68514 0.00088 0.00000 0.00098 -0.00057 -2.68571 D47 0.06177 0.00013 0.00000 0.00108 -0.00012 0.06166 D48 2.52824 0.00579 0.00000 -0.04464 -0.04397 2.48428 D49 -1.18094 0.00753 0.00000 -0.07503 -0.07553 -1.25647 D50 0.02879 -0.00164 0.00000 -0.01053 -0.01071 0.01808 D51 -3.11982 -0.00083 0.00000 -0.00519 -0.00514 -3.12496 D52 -2.74727 -0.00069 0.00000 -0.00759 -0.00805 -2.75531 D53 0.38730 0.00012 0.00000 -0.00226 -0.00247 0.38483 D54 0.01139 0.00000 0.00000 0.01372 0.01367 0.02506 D55 -3.12466 -0.00065 0.00000 0.00947 0.00926 -3.11540 Item Value Threshold Converged? Maximum Force 0.032541 0.000450 NO RMS Force 0.004954 0.000300 NO Maximum Displacement 0.374437 0.001800 NO RMS Displacement 0.104070 0.001200 NO Predicted change in Energy=-1.011262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120263 0.652231 -1.398247 2 6 0 -1.069139 -0.743598 -1.496457 3 6 0 0.047182 -1.405530 -0.988759 4 6 0 1.382806 -0.760758 -1.169868 5 6 0 1.364492 0.761540 -1.104250 6 6 0 0.001082 1.323801 -0.925895 7 1 0 -2.064973 1.184609 -1.550727 8 1 0 -1.958650 -1.297974 -1.837463 9 1 0 0.060164 -2.499993 -0.849412 10 1 0 2.098860 -1.128030 -0.398572 11 1 0 2.028821 1.111739 -0.266352 12 1 0 -0.054882 2.407427 -0.728927 13 1 0 1.745998 -1.056630 -2.193523 14 1 0 1.819391 1.192203 -2.038824 15 6 0 -1.532182 -1.170315 1.454624 16 6 0 -0.135490 -0.769678 1.107586 17 6 0 -0.130117 0.639769 1.130501 18 6 0 -1.505545 1.105181 1.413776 19 1 0 0.757286 -1.380034 1.334204 20 1 0 0.733124 1.285902 1.312532 21 8 0 -2.333926 -0.022100 1.585067 22 8 0 -2.079729 -2.242579 1.654673 23 8 0 -2.047425 2.192832 1.526208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400213 0.000000 3 C 2.401039 1.393587 0.000000 4 C 2.883409 2.473659 1.494130 0.000000 5 C 2.504475 2.888222 2.538668 1.523821 0.000000 6 C 1.389798 2.396884 2.730444 2.512781 1.485542 7 H 1.095059 2.170855 3.389075 3.977020 3.484188 8 H 2.167741 1.102201 2.180649 3.449581 3.977747 9 H 3.410446 2.186073 1.103374 2.208396 3.521904 10 H 3.812011 3.374812 2.152837 1.114683 2.146567 11 H 3.377731 3.814812 3.284114 2.177136 1.125187 12 H 2.159570 3.398055 3.823163 3.506961 2.205547 13 H 3.430470 2.917000 2.111673 1.125753 2.153556 14 H 3.056710 3.519246 3.315355 2.181684 1.125092 15 C 3.410311 3.017511 2.918876 3.943710 4.320952 16 C 3.044800 2.766482 2.198258 2.737170 3.080065 17 C 2.715716 3.113900 2.950584 3.089030 2.691245 18 C 2.874210 3.475326 3.806154 4.301107 3.833493 19 H 3.888648 3.428341 2.429209 2.654271 3.301681 20 H 3.344384 3.906077 3.606974 3.282257 2.552336 21 O 3.290572 3.408231 3.769368 4.685016 4.639485 22 O 4.315185 3.632885 3.494586 4.707757 5.338450 23 O 3.433004 4.326218 4.864221 5.268681 4.539723 6 7 8 9 10 6 C 0.000000 7 H 2.162955 0.000000 8 H 3.397825 2.501348 0.000000 9 H 3.825015 4.310956 2.548863 0.000000 10 H 3.269589 4.900333 4.308442 2.498363 0.000000 11 H 2.142823 4.291163 4.916811 4.154537 2.244761 12 H 1.102803 2.492209 4.310822 4.910247 4.152974 13 H 3.212175 4.467644 3.729537 2.594603 1.830699 14 H 2.135925 3.914918 4.529362 4.259330 2.855172 15 C 3.773379 3.855083 3.322049 3.100354 4.076836 16 C 2.921704 3.822143 3.503759 2.619564 2.718317 17 C 2.171147 3.351045 3.988382 3.716768 3.229785 18 C 2.791377 3.017871 4.068294 4.535499 4.611244 19 H 3.604250 4.781775 4.176424 2.551170 2.205864 20 H 2.355393 4.004730 4.883086 4.411335 3.258861 21 O 3.683564 3.370710 3.671839 4.218804 4.980712 22 O 4.869105 4.692593 3.619662 3.303914 4.787341 23 O 3.311254 3.237955 4.848494 5.666402 5.650184 11 12 13 14 15 11 H 0.000000 12 H 2.496919 0.000000 13 H 2.914756 4.169881 0.000000 14 H 1.786615 2.589498 2.255343 0.000000 15 C 4.566210 4.444159 4.905952 5.386902 0.000000 16 C 3.179886 3.670596 3.810467 4.191710 1.493886 17 C 2.614377 2.566661 4.176926 3.761699 2.312411 18 C 3.913390 2.896799 5.315879 4.794082 2.276018 19 H 3.222966 4.388734 3.677907 4.372846 2.302205 20 H 2.049887 2.458928 4.336564 3.524250 3.344369 21 O 4.873080 4.056010 5.656304 5.644215 1.406486 22 O 5.641096 5.603937 5.554392 6.375169 1.220483 23 O 4.582337 3.016937 6.227797 5.353781 3.403139 16 17 18 19 20 16 C 0.000000 17 C 1.409644 0.000000 18 C 2.342200 1.479411 0.000000 19 H 1.104961 2.215532 3.361998 0.000000 20 H 2.240960 1.093530 2.248233 2.666133 0.000000 21 O 2.370650 2.345522 1.409368 3.385633 3.345436 22 O 2.499761 3.519044 3.405175 2.982505 4.525415 23 O 3.550663 2.498931 1.220352 4.546278 2.932513 21 22 23 21 O 0.000000 22 O 2.236065 0.000000 23 O 2.234161 4.437389 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851960 0.678213 1.431740 2 6 0 -0.943723 -0.718573 1.465855 3 6 0 -1.340533 -1.387389 0.309433 4 6 0 -2.400566 -0.755612 -0.532951 5 6 0 -2.356351 0.767151 -0.568583 6 6 0 -1.291717 1.342570 0.292976 7 1 0 -0.315411 1.218062 2.219035 8 1 0 -0.570295 -1.267025 2.345968 9 1 0 -1.237301 -2.481078 0.206369 10 1 0 -2.333408 -1.124659 -1.582624 11 1 0 -2.212794 1.116389 -1.628521 12 1 0 -1.121930 2.427800 0.194888 13 1 0 -3.388593 -1.060772 -0.087980 14 1 0 -3.350864 1.188198 -0.253155 15 6 0 1.514714 -1.123639 -0.236316 16 6 0 0.295057 -0.737512 -1.007703 17 6 0 0.293210 0.671943 -1.030709 18 6 0 1.443032 1.151248 -0.232691 19 1 0 -0.151198 -1.354432 -1.808455 20 1 0 -0.178006 1.311438 -1.782248 21 8 0 2.150719 0.032418 0.250752 22 8 0 2.048692 -2.189783 0.024033 23 8 0 1.887192 2.244325 0.079017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509454 0.8502534 0.6483193 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9472631158 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.482616788140E-01 A.U. after 15 cycles Convg = 0.9794D-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 0.009522958 0.000472538 -0.001953448 2 6 -0.001906407 -0.006980808 0.005529896 3 6 0.000538596 0.006770154 -0.008202267 4 6 -0.002230724 0.004115387 -0.000233551 5 6 0.001642215 -0.000052907 0.000540637 6 6 -0.004550512 0.003493465 -0.004804923 7 1 -0.003188654 0.001606383 -0.002076063 8 1 0.000250355 -0.000450845 0.003570929 9 1 -0.002149647 0.002300736 0.000520336 10 1 0.003967523 -0.005134182 0.000102214 11 1 0.000739297 -0.000140584 -0.000904352 12 1 -0.000176222 0.000176606 0.000777962 13 1 0.002328556 -0.002699578 0.001671713 14 1 -0.002015520 -0.000975212 -0.001399322 15 6 0.005179006 -0.007311235 -0.003004733 16 6 0.002801870 0.010167592 0.008616261 17 6 0.006529842 -0.004393540 -0.002093348 18 6 -0.004041616 -0.000863829 0.001080960 19 1 -0.010492425 -0.000014646 -0.002597977 20 1 -0.000815973 -0.000576918 0.003482110 21 8 -0.000717432 -0.000751117 0.001470423 22 8 -0.001145299 0.000375043 -0.000429601 23 8 -0.000069787 0.000867500 0.000336145 ------------------------------------------------------------------- Cartesian Forces: Max 0.010492425 RMS 0.003757105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013055464 RMS 0.003591871 Search for a saddle point. Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28517 -0.00168 0.00951 0.01052 0.01464 Eigenvalues --- 0.01836 0.01991 0.02438 0.02681 0.03097 Eigenvalues --- 0.03283 0.03866 0.04040 0.04278 0.04615 Eigenvalues --- 0.04909 0.05595 0.06152 0.07452 0.07925 Eigenvalues --- 0.08387 0.08775 0.09102 0.09469 0.10482 Eigenvalues --- 0.11019 0.11220 0.12265 0.13682 0.14836 Eigenvalues --- 0.17083 0.18210 0.19328 0.22061 0.25324 Eigenvalues --- 0.26880 0.29006 0.31581 0.31738 0.32044 Eigenvalues --- 0.33146 0.34380 0.34921 0.35448 0.36607 Eigenvalues --- 0.37079 0.38198 0.39277 0.40515 0.41382 Eigenvalues --- 0.43658 0.46270 0.48203 0.52401 0.59613 Eigenvalues --- 0.68271 0.75610 0.88772 1.16538 1.18971 Eigenvalues --- 1.37977 2.23684 6.73870 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D7 1 -0.25375 -0.23892 -0.23743 0.22637 -0.21684 D13 D31 R2 D9 D35 1 -0.21441 0.20818 -0.19621 0.18602 0.17846 RFO step: Lambda0=4.226473576D-04 Lambda=-4.61842421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.06095376 RMS(Int)= 0.00183644 Iteration 2 RMS(Cart)= 0.00292720 RMS(Int)= 0.00048314 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00048313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64602 0.00241 0.00000 -0.00047 -0.00001 2.64601 R2 2.62634 -0.00396 0.00000 0.00489 0.00508 2.63142 R3 2.06936 0.00260 0.00000 -0.00957 -0.00953 2.05983 R4 2.63350 -0.00555 0.00000 -0.00277 -0.00245 2.63105 R5 2.08286 -0.00108 0.00000 -0.00152 -0.00152 2.08134 R6 2.82350 -0.00135 0.00000 -0.00906 -0.00940 2.81410 R7 2.08508 -0.00224 0.00000 -0.00134 -0.00134 2.08374 R8 2.87960 0.00165 0.00000 0.00042 -0.00003 2.87958 R9 2.10645 0.00491 0.00000 0.00435 0.00443 2.11088 R10 2.12736 -0.00006 0.00000 -0.00291 -0.00291 2.12445 R11 2.80727 0.00112 0.00000 0.01314 0.01307 2.82034 R12 2.12630 -0.00028 0.00000 0.00000 0.00000 2.12630 R13 2.12611 -0.00003 0.00000 -0.00181 -0.00181 2.12431 R14 2.08400 0.00032 0.00000 0.00053 0.00053 2.08453 R15 5.70295 0.00396 0.00000 0.20670 0.20659 5.90954 R16 4.16848 0.00474 0.00000 0.12555 0.12563 4.29411 R17 2.82303 -0.00244 0.00000 -0.00170 -0.00177 2.82127 R18 2.65787 -0.00013 0.00000 0.00921 0.00915 2.66702 R19 2.30638 0.00011 0.00000 -0.00060 -0.00060 2.30577 R20 2.66384 -0.00522 0.00000 -0.00711 -0.00712 2.65672 R21 2.08807 -0.00810 0.00000 -0.01767 -0.01770 2.07037 R22 2.79568 0.00467 0.00000 0.00993 0.01002 2.80570 R23 2.06647 -0.00041 0.00000 -0.00035 -0.00035 2.06612 R24 2.66332 0.00077 0.00000 0.00738 0.00743 2.67075 R25 2.30613 0.00084 0.00000 -0.00067 -0.00067 2.30547 A1 2.06699 0.00097 0.00000 -0.00278 -0.00335 2.06364 A2 2.10177 0.00032 0.00000 -0.02843 -0.02854 2.07323 A3 2.10420 -0.00158 0.00000 0.03616 0.03624 2.14044 A4 2.06825 -0.00100 0.00000 -0.01389 -0.01418 2.05408 A5 2.08706 0.00172 0.00000 0.02241 0.02236 2.10941 A6 2.11797 -0.00060 0.00000 -0.01230 -0.01232 2.10565 A7 2.05661 0.00541 0.00000 0.01058 0.00932 2.06593 A8 2.12537 -0.00461 0.00000 -0.02363 -0.02313 2.10224 A9 2.01844 0.00057 0.00000 0.00587 0.00643 2.02487 A10 1.99890 -0.00307 0.00000 -0.01779 -0.01933 1.97957 A11 1.92642 -0.00376 0.00000 0.01607 0.01646 1.94289 A12 1.86001 0.00425 0.00000 -0.00380 -0.00360 1.85641 A13 1.88292 0.00693 0.00000 -0.02549 -0.02489 1.85803 A14 1.88136 -0.00268 0.00000 0.02491 0.02536 1.90672 A15 1.91277 -0.00185 0.00000 0.00797 0.00774 1.92051 A16 1.97611 0.00145 0.00000 -0.00172 -0.00332 1.97280 A17 1.91335 0.00080 0.00000 0.00091 0.00160 1.91495 A18 1.91960 -0.00225 0.00000 -0.00219 -0.00205 1.91755 A19 1.91205 -0.00114 0.00000 -0.01072 -0.01044 1.90161 A20 1.90279 0.00034 0.00000 0.01246 0.01318 1.91597 A21 1.83457 0.00073 0.00000 0.00151 0.00134 1.83590 A22 2.11392 0.00019 0.00000 0.01091 0.01025 2.12416 A23 2.08814 0.00016 0.00000 -0.00615 -0.00571 2.08243 A24 2.02631 0.00055 0.00000 -0.00268 -0.00246 2.02385 A25 1.76246 -0.00232 0.00000 -0.04802 -0.04716 1.71530 A26 1.91299 -0.00083 0.00000 -0.01339 -0.01350 1.89949 A27 2.33663 0.00167 0.00000 0.01552 0.01557 2.35220 A28 2.03341 -0.00081 0.00000 -0.00212 -0.00207 2.03135 A29 1.84204 0.00428 0.00000 0.01725 0.01758 1.85963 A30 2.16472 -0.00796 0.00000 -0.10040 -0.10102 2.06370 A31 2.14824 0.00463 0.00000 0.09261 0.09342 2.24167 A32 1.89032 -0.00295 0.00000 -0.00767 -0.00802 1.88230 A33 2.20993 0.00148 0.00000 -0.01271 -0.01320 2.19673 A34 2.11316 0.00087 0.00000 0.00221 0.00189 2.11505 A35 1.89452 0.00029 0.00000 -0.00241 -0.00231 1.89221 A36 2.36150 -0.00046 0.00000 0.00030 0.00023 2.36173 A37 2.02716 0.00017 0.00000 0.00210 0.00202 2.02918 A38 1.84127 0.00770 0.00000 -0.01209 -0.01152 1.82975 A39 1.88247 -0.00080 0.00000 0.00586 0.00581 1.88828 D1 0.11408 -0.00351 0.00000 -0.03824 -0.03851 0.07557 D2 3.10696 -0.00263 0.00000 -0.06751 -0.06799 3.03898 D3 -2.87520 -0.00117 0.00000 -0.07815 -0.07763 -2.95283 D4 0.11768 -0.00029 0.00000 -0.10742 -0.10710 0.01058 D5 0.48714 -0.00191 0.00000 0.00726 0.00710 0.49425 D6 -3.01766 0.00111 0.00000 0.01327 0.01324 -3.00442 D7 -2.80698 -0.00408 0.00000 0.04137 0.04180 -2.76517 D8 -0.02860 -0.00106 0.00000 0.04739 0.04794 0.01935 D9 -0.66430 0.00447 0.00000 -0.02005 -0.01968 -0.68398 D10 2.92176 0.00076 0.00000 -0.00366 -0.00334 2.91842 D11 2.62875 0.00337 0.00000 0.00669 0.00664 2.63539 D12 -0.06838 -0.00034 0.00000 0.02308 0.02298 -0.04540 D13 0.60370 -0.00303 0.00000 0.09839 0.09844 0.70214 D14 2.73257 0.00098 0.00000 0.06437 0.06450 2.79707 D15 -1.47488 -0.00079 0.00000 0.08045 0.08077 -1.39411 D16 -2.95540 -0.00096 0.00000 0.07537 0.07526 -2.88014 D17 -0.82653 0.00305 0.00000 0.04136 0.04132 -0.78521 D18 1.24920 0.00128 0.00000 0.05743 0.05759 1.30679 D19 -0.04112 0.00030 0.00000 -0.11104 -0.11034 -0.15146 D20 2.09970 0.00043 0.00000 -0.12544 -0.12492 1.97478 D21 -2.17457 0.00049 0.00000 -0.12434 -0.12356 -2.29814 D22 -2.19355 0.00202 0.00000 -0.10033 -0.10044 -2.29399 D23 -0.05272 0.00215 0.00000 -0.11473 -0.11502 -0.16775 D24 1.95618 0.00221 0.00000 -0.11363 -0.11366 1.84252 D25 2.02543 0.00192 0.00000 -0.10946 -0.10946 1.91597 D26 -2.11693 0.00205 0.00000 -0.12385 -0.12404 -2.24097 D27 -0.10803 0.00212 0.00000 -0.12276 -0.12268 -0.23071 D28 -0.60959 0.01306 0.00000 0.01392 0.01454 -0.59505 D29 1.58631 0.01148 0.00000 -0.01536 -0.01594 1.57037 D30 -2.65292 0.01120 0.00000 0.00430 0.00428 -2.64864 D31 -0.49727 0.00338 0.00000 0.06947 0.07004 -0.42722 D32 2.99534 0.00053 0.00000 0.06448 0.06485 3.06019 D33 -2.63882 0.00217 0.00000 0.07741 0.07787 -2.56095 D34 0.85379 -0.00067 0.00000 0.07242 0.07267 0.92646 D35 1.64552 0.00172 0.00000 0.07459 0.07480 1.72032 D36 -1.14506 -0.00112 0.00000 0.06960 0.06961 -1.07545 D37 -0.33363 0.00681 0.00000 -0.03417 -0.03458 -0.36821 D38 0.06772 0.00021 0.00000 0.00589 0.00581 0.07353 D39 2.69672 0.00405 0.00000 0.05892 0.05776 2.75448 D40 -3.05360 -0.00160 0.00000 0.00502 0.00541 -3.04819 D41 -0.42460 0.00224 0.00000 0.05804 0.05735 -0.36725 D42 -0.05725 0.00066 0.00000 0.00250 0.00249 -0.05476 D43 3.06801 0.00215 0.00000 0.00346 0.00308 3.07109 D44 -0.05060 -0.00073 0.00000 -0.01143 -0.01123 -0.06183 D45 2.69677 -0.00234 0.00000 -0.05957 -0.05880 2.63797 D46 -2.68571 0.00014 0.00000 0.00739 0.00585 -2.67986 D47 0.06166 -0.00148 0.00000 -0.04076 -0.04172 0.01994 D48 2.48428 -0.01300 0.00000 -0.04216 -0.04098 2.44330 D49 -1.25647 -0.00958 0.00000 -0.01575 -0.01704 -1.27351 D50 0.01808 0.00104 0.00000 0.01277 0.01243 0.03051 D51 -3.12496 -0.00074 0.00000 0.00080 0.00077 -3.12419 D52 -2.75531 0.00232 0.00000 0.06158 0.06124 -2.69408 D53 0.38483 0.00053 0.00000 0.04961 0.04958 0.43441 D54 0.02506 -0.00102 0.00000 -0.00893 -0.00876 0.01630 D55 -3.11540 0.00038 0.00000 0.00045 0.00038 -3.11501 Item Value Threshold Converged? Maximum Force 0.013055 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.221612 0.001800 NO RMS Displacement 0.062093 0.001200 NO Predicted change in Energy=-2.354647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107997 0.677869 -1.435206 2 6 0 -1.090214 -0.721284 -1.486553 3 6 0 0.025068 -1.373611 -0.967815 4 6 0 1.368405 -0.776882 -1.206449 5 6 0 1.386785 0.741940 -1.084690 6 6 0 0.022844 1.333979 -0.955892 7 1 0 -2.036116 1.199921 -1.667999 8 1 0 -1.992309 -1.287866 -1.766344 9 1 0 0.003762 -2.461717 -0.790485 10 1 0 2.119651 -1.162099 -0.475019 11 1 0 2.002015 1.043843 -0.192281 12 1 0 -0.016615 2.422940 -0.784421 13 1 0 1.663453 -1.068491 -2.251322 14 1 0 1.913744 1.189888 -1.970882 15 6 0 -1.473597 -1.194114 1.461733 16 6 0 -0.102558 -0.720807 1.107989 17 6 0 -0.144201 0.684162 1.136412 18 6 0 -1.543599 1.092332 1.418293 19 1 0 0.745017 -1.381530 1.321025 20 1 0 0.695622 1.345355 1.366466 21 8 0 -2.321558 -0.074024 1.596652 22 8 0 -1.980268 -2.285415 1.664572 23 8 0 -2.130449 2.155625 1.534114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400208 0.000000 3 C 2.389741 1.392291 0.000000 4 C 2.881179 2.475147 1.489156 0.000000 5 C 2.520100 2.904831 2.518629 1.523806 0.000000 6 C 1.392488 2.396791 2.707618 2.515759 1.492459 7 H 1.090016 2.149112 3.370728 3.963778 3.502320 8 H 2.180774 1.101396 2.171361 3.445139 4.000380 9 H 3.392443 2.170345 1.102666 2.207701 3.501818 10 H 3.837337 3.394223 2.162143 1.117028 2.129356 11 H 3.369120 3.788494 3.217740 2.178310 1.125187 12 H 2.158682 3.395843 3.801206 3.512156 2.210306 13 H 3.375908 2.878907 2.103520 1.124211 2.171460 14 H 3.111275 3.593176 3.338378 2.179435 1.124135 15 C 3.468463 3.010471 2.860230 3.920490 4.291195 16 C 3.071651 2.776168 2.179771 2.742899 3.027476 17 C 2.746300 3.122525 2.948025 3.148272 2.698249 18 C 2.916159 3.454401 3.772943 4.343155 3.869735 19 H 3.907889 3.418551 2.399411 2.672514 3.272378 20 H 3.398227 3.949674 3.645722 3.402413 2.617247 21 O 3.351154 3.382500 3.711074 4.686918 4.648354 22 O 4.376132 3.628814 3.432524 4.661764 5.297204 23 O 3.470739 4.299200 4.833364 5.324683 4.607339 6 7 8 9 10 6 C 0.000000 7 H 2.182747 0.000000 8 H 3.404665 2.490116 0.000000 9 H 3.799346 4.282373 2.512871 0.000000 10 H 3.295185 4.926737 4.311791 2.503100 0.000000 11 H 2.141121 4.302162 4.885607 4.079192 2.227096 12 H 1.103084 2.520886 4.317131 4.884702 4.184718 13 H 3.184588 4.378672 3.694310 2.613369 1.836336 14 H 2.150923 3.961469 4.630157 4.286675 2.794968 15 C 3.804668 3.980333 3.270830 2.976893 4.082090 16 C 2.915043 3.890238 3.486330 2.578036 2.763849 17 C 2.197249 3.421998 3.966155 3.692070 3.336227 18 C 2.854626 3.127195 4.001074 4.461422 4.699626 19 H 3.616611 4.830409 4.127174 2.484901 2.272343 20 H 2.417872 4.085526 4.896256 4.430000 3.421440 21 O 3.740878 3.516015 3.590481 4.099587 5.019966 22 O 4.896866 4.822522 3.573014 3.161450 4.759099 23 O 3.392919 3.343023 4.771764 5.592715 5.753890 11 12 13 14 15 11 H 0.000000 12 H 2.515433 0.000000 13 H 2.969213 4.143008 0.000000 14 H 1.786768 2.579611 2.289447 0.000000 15 C 4.452424 4.500119 4.862472 5.379627 0.000000 16 C 3.038736 3.670387 3.811122 4.146767 1.492950 17 C 2.549713 2.594074 4.220918 3.761139 2.324016 18 C 3.894570 2.992348 5.331080 4.842442 2.287929 19 H 3.122911 4.414405 3.701780 4.337599 2.230957 20 H 2.056031 2.508941 4.455529 3.556105 3.341181 21 O 4.810737 4.149348 5.628160 5.680014 1.411327 22 O 5.512752 5.658807 5.485602 6.360628 1.220163 23 O 4.614515 3.148865 6.254450 5.438119 3.414300 16 17 18 19 20 16 C 0.000000 17 C 1.405874 0.000000 18 C 2.336742 1.484714 0.000000 19 H 1.095592 2.256519 3.371531 0.000000 20 H 2.230007 1.093345 2.254068 2.727711 0.000000 21 O 2.362431 2.351075 1.413300 3.345060 3.342305 22 O 2.506706 3.531074 3.414748 2.891749 4.520149 23 O 3.545107 2.503707 1.220000 4.563461 2.944711 21 22 23 21 O 0.000000 22 O 2.238603 0.000000 23 O 2.238697 4.445493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898463 0.743638 1.424860 2 6 0 -0.926523 -0.654769 1.490064 3 6 0 -1.303297 -1.348495 0.343217 4 6 0 -2.406941 -0.793935 -0.488659 5 6 0 -2.354249 0.722188 -0.632111 6 6 0 -1.334715 1.357455 0.253563 7 1 0 -0.439807 1.298194 2.243541 8 1 0 -0.503183 -1.188599 2.355445 9 1 0 -1.142873 -2.437006 0.270546 10 1 0 -2.383468 -1.210835 -1.524708 11 1 0 -2.130919 0.994889 -1.700663 12 1 0 -1.199581 2.445382 0.131298 13 1 0 -3.365344 -1.084778 0.021953 14 1 0 -3.367459 1.161277 -0.421669 15 6 0 1.489835 -1.143767 -0.237661 16 6 0 0.285301 -0.712334 -1.006989 17 6 0 0.312938 0.692897 -1.039303 18 6 0 1.471044 1.144061 -0.227135 19 1 0 -0.130399 -1.402636 -1.749283 20 1 0 -0.105382 1.323819 -1.828194 21 8 0 2.152044 0.002215 0.252284 22 8 0 2.001557 -2.219764 0.025337 23 8 0 1.941253 2.224882 0.087711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2459451 0.8462427 0.6471295 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5040761874 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.488539673797E-01 A.U. after 15 cycles Convg = 0.4472D-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 0.013112187 -0.002425260 -0.002849288 2 6 -0.000031262 -0.004444654 0.008196246 3 6 -0.000163739 -0.002647910 -0.007318239 4 6 -0.000357380 0.007754754 0.003945124 5 6 -0.003499158 0.001917433 0.000328792 6 6 -0.004015221 0.002534163 -0.004517213 7 1 -0.004635377 0.006333436 -0.000075580 8 1 -0.000253327 0.001219490 0.001597973 9 1 -0.000680471 0.000522188 0.000434671 10 1 0.002233110 -0.007106569 -0.001470949 11 1 0.001246511 -0.000182649 -0.001141828 12 1 0.000231965 -0.000463005 0.000959569 13 1 0.003229469 -0.001248096 0.001081328 14 1 -0.002903351 -0.000311435 -0.001663469 15 6 -0.001510443 0.004193184 -0.003744259 16 6 -0.004805888 -0.000158585 0.007684369 17 6 0.004618240 -0.005009983 -0.001505324 18 6 -0.002152311 -0.006028801 0.001324021 19 1 0.000983695 0.003972407 -0.001588891 20 1 -0.001474176 0.000921314 -0.000111091 21 8 0.000681252 0.000314385 0.001062318 22 8 -0.000048353 0.000628279 -0.000534801 23 8 0.000194028 -0.000284084 -0.000093480 ------------------------------------------------------------------- Cartesian Forces: Max 0.013112187 RMS 0.003516776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010945172 RMS 0.002728958 Search for a saddle point. Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28336 -0.00064 0.00952 0.01050 0.01554 Eigenvalues --- 0.01843 0.02114 0.02433 0.02745 0.03094 Eigenvalues --- 0.03285 0.03871 0.04036 0.04287 0.04629 Eigenvalues --- 0.04944 0.05637 0.06208 0.07525 0.08033 Eigenvalues --- 0.08552 0.08859 0.09100 0.09470 0.10473 Eigenvalues --- 0.10999 0.11304 0.12299 0.13683 0.14818 Eigenvalues --- 0.16970 0.18159 0.19182 0.21876 0.25330 Eigenvalues --- 0.26864 0.28982 0.31575 0.31737 0.32033 Eigenvalues --- 0.33136 0.34377 0.34906 0.35445 0.36567 Eigenvalues --- 0.37083 0.38208 0.39307 0.40410 0.41430 Eigenvalues --- 0.43653 0.46209 0.48145 0.52419 0.59312 Eigenvalues --- 0.68273 0.75452 0.88782 1.16506 1.18968 Eigenvalues --- 1.37988 2.23337 6.63587 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 D13 1 -0.25469 -0.24341 -0.23946 0.22712 -0.21217 D31 D7 R2 D9 D35 1 0.21030 -0.21022 -0.19560 0.18140 0.18114 RFO step: Lambda0=3.362170531D-04 Lambda=-2.67748645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.06816957 RMS(Int)= 0.00348972 Iteration 2 RMS(Cart)= 0.00522819 RMS(Int)= 0.00059241 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00059239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64601 0.00427 0.00000 -0.00101 -0.00035 2.64566 R2 2.63142 -0.00694 0.00000 0.00624 0.00672 2.63814 R3 2.05983 0.00668 0.00000 -0.00355 -0.00357 2.05626 R4 2.63105 -0.00181 0.00000 -0.00213 -0.00201 2.62904 R5 2.08134 -0.00083 0.00000 0.00024 0.00024 2.08158 R6 2.81410 0.00062 0.00000 0.00168 0.00116 2.81526 R7 2.08374 -0.00043 0.00000 0.00082 0.00082 2.08456 R8 2.87958 0.00260 0.00000 -0.00072 -0.00138 2.87820 R9 2.11088 0.00210 0.00000 0.00839 0.00834 2.11922 R10 2.12445 0.00017 0.00000 -0.00131 -0.00131 2.12314 R11 2.82034 -0.00336 0.00000 0.00159 0.00157 2.82191 R12 2.12630 -0.00027 0.00000 -0.00153 -0.00153 2.12477 R13 2.12431 -0.00017 0.00000 0.00160 0.00160 2.12591 R14 2.08453 -0.00032 0.00000 0.00074 0.00074 2.08526 R15 5.90954 0.00087 0.00000 -0.22194 -0.22187 5.68767 R16 4.29411 0.00364 0.00000 -0.16047 -0.16052 4.13359 R17 2.82127 0.00000 0.00000 -0.00537 -0.00538 2.81589 R18 2.66702 -0.00382 0.00000 0.00243 0.00243 2.66945 R19 2.30577 -0.00063 0.00000 0.00034 0.00034 2.30612 R20 2.65672 -0.00562 0.00000 0.00382 0.00382 2.66053 R21 2.07037 -0.00029 0.00000 -0.00833 -0.00830 2.06207 R22 2.80570 0.00157 0.00000 0.00523 0.00524 2.81094 R23 2.06612 -0.00060 0.00000 0.00119 0.00119 2.06731 R24 2.67075 -0.00401 0.00000 -0.00357 -0.00356 2.66719 R25 2.30547 -0.00035 0.00000 0.00054 0.00054 2.30601 A1 2.06364 0.00178 0.00000 -0.00122 -0.00156 2.06208 A2 2.07323 0.00293 0.00000 0.00490 0.00510 2.07834 A3 2.14044 -0.00489 0.00000 -0.00467 -0.00453 2.13591 A4 2.05408 0.00101 0.00000 0.00897 0.00836 2.06244 A5 2.10941 -0.00111 0.00000 -0.00591 -0.00551 2.10390 A6 2.10565 0.00039 0.00000 -0.00348 -0.00321 2.10244 A7 2.06593 -0.00057 0.00000 0.02512 0.02287 2.08880 A8 2.10224 -0.00028 0.00000 -0.00306 -0.00250 2.09974 A9 2.02487 0.00195 0.00000 -0.00636 -0.00546 2.01941 A10 1.97957 -0.00132 0.00000 0.00560 0.00280 1.98237 A11 1.94289 -0.00308 0.00000 -0.03281 -0.03188 1.91100 A12 1.85641 0.00335 0.00000 0.01566 0.01627 1.87268 A13 1.85803 0.00532 0.00000 0.02042 0.02122 1.87925 A14 1.90672 -0.00300 0.00000 -0.00011 0.00065 1.90737 A15 1.92051 -0.00151 0.00000 -0.00947 -0.00988 1.91063 A16 1.97280 0.00320 0.00000 0.01340 0.01040 1.98320 A17 1.91495 -0.00040 0.00000 -0.00115 -0.00045 1.91451 A18 1.91755 -0.00159 0.00000 -0.00545 -0.00451 1.91303 A19 1.90161 -0.00078 0.00000 0.00380 0.00463 1.90624 A20 1.91597 -0.00156 0.00000 -0.01801 -0.01698 1.89899 A21 1.83590 0.00095 0.00000 0.00699 0.00662 1.84252 A22 2.12416 -0.00138 0.00000 -0.01610 -0.01756 2.10660 A23 2.08243 0.00121 0.00000 0.00320 0.00340 2.08583 A24 2.02385 0.00057 0.00000 0.00028 0.00071 2.02456 A25 1.71530 -0.00161 0.00000 0.07701 0.07652 1.79182 A26 1.89949 0.00226 0.00000 -0.00047 -0.00051 1.89898 A27 2.35220 -0.00088 0.00000 0.00326 0.00328 2.35548 A28 2.03135 -0.00139 0.00000 -0.00270 -0.00269 2.02866 A29 1.85963 -0.00006 0.00000 0.00449 0.00443 1.86406 A30 2.06370 0.00058 0.00000 0.00553 0.00555 2.06925 A31 2.24167 0.00042 0.00000 -0.00516 -0.00513 2.23653 A32 1.88230 -0.00202 0.00000 -0.00528 -0.00532 1.87698 A33 2.19673 0.00233 0.00000 -0.00175 -0.00177 2.19497 A34 2.11505 -0.00050 0.00000 0.00148 0.00145 2.11650 A35 1.89221 0.00281 0.00000 0.00211 0.00210 1.89430 A36 2.36173 -0.00146 0.00000 -0.00359 -0.00358 2.35815 A37 2.02918 -0.00135 0.00000 0.00150 0.00150 2.03069 A38 1.82975 0.00903 0.00000 -0.02702 -0.02735 1.80240 A39 1.88828 -0.00288 0.00000 0.00059 0.00056 1.88884 D1 0.07557 -0.00292 0.00000 0.01383 0.01390 0.08947 D2 3.03898 -0.00106 0.00000 0.01085 0.01136 3.05034 D3 -2.95283 -0.00094 0.00000 0.02364 0.02334 -2.92949 D4 0.01058 0.00093 0.00000 0.02067 0.02080 0.03138 D5 0.49425 -0.00045 0.00000 0.01404 0.01338 0.50762 D6 -3.00442 0.00098 0.00000 -0.02706 -0.02757 -3.03199 D7 -2.76517 -0.00195 0.00000 0.00449 0.00427 -2.76090 D8 0.01935 -0.00053 0.00000 -0.03661 -0.03667 -0.01733 D9 -0.68398 0.00466 0.00000 0.03836 0.03930 -0.64468 D10 2.91842 0.00151 0.00000 0.00210 0.00274 2.92116 D11 2.63539 0.00296 0.00000 0.04159 0.04208 2.67747 D12 -0.04540 -0.00019 0.00000 0.00533 0.00553 -0.03987 D13 0.70214 -0.00374 0.00000 -0.12831 -0.12822 0.57391 D14 2.79707 0.00000 0.00000 -0.12173 -0.12195 2.67513 D15 -1.39411 -0.00149 0.00000 -0.14199 -0.14185 -1.53596 D16 -2.88014 -0.00127 0.00000 -0.09325 -0.09296 -2.97311 D17 -0.78521 0.00246 0.00000 -0.08667 -0.08668 -0.87189 D18 1.30679 0.00098 0.00000 -0.10693 -0.10658 1.20021 D19 -0.15146 -0.00010 0.00000 0.14922 0.14943 -0.00203 D20 1.97478 0.00081 0.00000 0.16246 0.16231 2.13709 D21 -2.29814 0.00083 0.00000 0.16713 0.16747 -2.13067 D22 -2.29399 0.00085 0.00000 0.17258 0.17291 -2.12108 D23 -0.16775 0.00176 0.00000 0.18582 0.18579 0.01804 D24 1.84252 0.00178 0.00000 0.19050 0.19095 2.03347 D25 1.91597 0.00124 0.00000 0.17241 0.17227 2.08824 D26 -2.24097 0.00215 0.00000 0.18565 0.18515 -2.05582 D27 -0.23071 0.00217 0.00000 0.19032 0.19031 -0.04040 D28 -0.59505 0.00768 0.00000 0.04826 0.04972 -0.54532 D29 1.57037 0.00770 0.00000 0.04855 0.04729 1.61766 D30 -2.64864 0.00638 0.00000 0.05509 0.05489 -2.59375 D31 -0.42722 0.00183 0.00000 -0.10134 -0.10135 -0.52858 D32 3.06019 0.00031 0.00000 -0.06225 -0.06247 2.99772 D33 -2.56095 0.00074 0.00000 -0.11164 -0.11130 -2.67225 D34 0.92646 -0.00078 0.00000 -0.07254 -0.07241 0.85405 D35 1.72032 0.00088 0.00000 -0.11230 -0.11249 1.60783 D36 -1.07545 -0.00065 0.00000 -0.07320 -0.07360 -1.14905 D37 -0.36821 0.01095 0.00000 -0.06501 -0.06475 -0.43295 D38 0.07353 -0.00126 0.00000 -0.01803 -0.01805 0.05548 D39 2.75448 0.00052 0.00000 -0.01099 -0.01089 2.74359 D40 -3.04819 -0.00098 0.00000 -0.02423 -0.02429 -3.07248 D41 -0.36725 0.00080 0.00000 -0.01720 -0.01713 -0.38438 D42 -0.05476 0.00102 0.00000 0.01146 0.01146 -0.04330 D43 3.07109 0.00080 0.00000 0.01644 0.01645 3.08754 D44 -0.06183 0.00129 0.00000 0.01718 0.01717 -0.04466 D45 2.63797 0.00051 0.00000 0.00449 0.00452 2.64249 D46 -2.67986 -0.00077 0.00000 0.00492 0.00487 -2.67499 D47 0.01994 -0.00155 0.00000 -0.00778 -0.00778 0.01216 D48 2.44330 -0.00486 0.00000 0.02413 0.02414 2.46744 D49 -1.27351 -0.00276 0.00000 0.03684 0.03689 -1.23662 D50 0.03051 -0.00061 0.00000 -0.01091 -0.01086 0.01965 D51 -3.12419 -0.00013 0.00000 -0.00876 -0.00874 -3.13293 D52 -2.69408 -0.00076 0.00000 0.00194 0.00197 -2.69211 D53 0.43441 -0.00028 0.00000 0.00409 0.00409 0.43850 D54 0.01630 -0.00027 0.00000 -0.00082 -0.00082 0.01549 D55 -3.11501 -0.00064 0.00000 -0.00246 -0.00244 -3.11745 Item Value Threshold Converged? Maximum Force 0.010945 0.000450 NO RMS Force 0.002729 0.000300 NO Maximum Displacement 0.248774 0.001800 NO RMS Displacement 0.067405 0.001200 NO Predicted change in Energy=-1.748184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122599 0.676283 -1.377400 2 6 0 -1.085812 -0.720778 -1.460619 3 6 0 0.042598 -1.377815 -0.980514 4 6 0 1.388018 -0.766232 -1.168196 5 6 0 1.375593 0.756368 -1.132249 6 6 0 0.017318 1.338963 -0.918720 7 1 0 -2.063327 1.192279 -1.558493 8 1 0 -1.988627 -1.289214 -1.734767 9 1 0 0.030186 -2.471146 -0.834559 10 1 0 2.076506 -1.120324 -0.356880 11 1 0 2.066390 1.121937 -0.323927 12 1 0 -0.020039 2.428042 -0.745032 13 1 0 1.775444 -1.110699 -2.164960 14 1 0 1.796216 1.160170 -2.094334 15 6 0 -1.498761 -1.192310 1.411628 16 6 0 -0.112273 -0.740763 1.104760 17 6 0 -0.125947 0.666680 1.137708 18 6 0 -1.525704 1.095414 1.401300 19 1 0 0.717341 -1.412205 1.331965 20 1 0 0.722212 1.308480 1.393640 21 8 0 -2.327603 -0.056669 1.548788 22 8 0 -2.037039 -2.275616 1.572699 23 8 0 -2.093203 2.169166 1.520059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400020 0.000000 3 C 2.394686 1.391226 0.000000 4 C 2.903070 2.491469 1.489770 0.000000 5 C 2.511469 2.889343 2.520840 1.523075 0.000000 6 C 1.396046 2.398559 2.717598 2.524461 1.493292 7 H 1.088125 2.150558 3.372590 3.987466 3.492545 8 H 2.177359 1.101522 2.168553 3.463560 3.983141 9 H 3.395570 2.168223 1.103100 2.204939 3.509357 10 H 3.808350 3.373149 2.142896 1.121441 2.148127 11 H 3.387930 3.824140 3.282621 2.176732 1.124378 12 H 2.164298 3.400441 3.813649 3.516401 2.211836 13 H 3.494597 2.972359 2.115897 1.123518 2.170786 14 H 3.044277 3.499378 3.279808 2.176093 1.124983 15 C 3.378138 2.939843 2.851762 3.894937 4.304715 16 C 3.031484 2.743966 2.185906 2.723573 3.075606 17 C 2.705397 3.098013 2.948767 3.108459 2.723117 18 C 2.838898 3.417988 3.774847 4.307879 3.866697 19 H 3.884304 3.395285 2.409153 2.667938 3.347888 20 H 3.388461 3.941274 3.648926 3.363144 2.666805 21 O 3.248358 3.322592 3.709535 4.657395 4.643560 22 O 4.272352 3.538838 3.413185 4.639155 5.306197 23 O 3.400888 4.272125 4.836898 5.287927 4.589474 6 7 8 9 10 6 C 0.000000 7 H 2.181722 0.000000 8 H 3.405446 2.488867 0.000000 9 H 3.811060 4.281070 2.506580 0.000000 10 H 3.256380 4.891853 4.295626 2.498064 0.000000 11 H 2.144662 4.310878 4.924153 4.161384 2.242526 12 H 1.103474 2.522669 4.321215 4.900263 4.139693 13 H 3.262662 4.517485 3.792778 2.581997 1.832999 14 H 2.139746 3.896695 4.522589 4.229936 2.880618 15 C 3.759835 3.850535 3.185775 3.003075 3.989404 16 C 2.904569 3.825726 3.447378 2.602975 2.659175 17 C 2.168268 3.361428 3.942868 3.709469 3.205928 18 C 2.796914 3.009784 3.966820 4.487784 4.580023 19 H 3.622781 4.782280 4.091727 2.507461 2.187401 20 H 2.417605 4.060520 4.887084 4.441773 3.285958 21 O 3.679000 3.359302 3.523607 4.131490 4.915192 22 O 4.846930 4.672403 3.451762 3.179078 4.688201 23 O 3.330342 3.229966 4.750286 5.620098 5.632949 11 12 13 14 15 11 H 0.000000 12 H 2.497283 0.000000 13 H 2.908387 4.214574 0.000000 14 H 1.791311 2.593626 2.272062 0.000000 15 C 4.591100 4.465954 4.849646 5.355633 0.000000 16 C 3.202713 3.670362 3.793599 4.182114 1.490105 17 C 2.673944 2.580372 4.204994 3.792669 2.327121 18 C 3.985004 2.941031 5.336921 4.822738 2.287905 19 H 3.314180 4.427769 3.665920 4.418213 2.228409 20 H 2.188984 2.525524 4.430052 3.652594 3.344697 21 O 4.919690 4.093928 5.633640 5.635505 1.412612 22 O 5.654970 5.618234 5.464627 6.320253 1.220344 23 O 4.668960 3.081503 6.269234 5.404580 3.415353 16 17 18 19 20 16 C 0.000000 17 C 1.407894 0.000000 18 C 2.336080 1.487486 0.000000 19 H 1.091199 2.251806 3.365146 0.000000 20 H 2.231415 1.093976 2.258004 2.721389 0.000000 21 O 2.360685 2.353616 1.411414 3.340086 3.345008 22 O 2.505886 3.535335 3.413896 2.896557 4.526729 23 O 3.544607 2.504746 1.220288 4.556397 2.946748 21 22 23 21 O 0.000000 22 O 2.238018 0.000000 23 O 2.238327 4.445449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809109 0.711041 1.420964 2 6 0 -0.878050 -0.686617 1.464047 3 6 0 -1.317220 -1.357863 0.327355 4 6 0 -2.399948 -0.765441 -0.507002 5 6 0 -2.383276 0.757279 -0.535394 6 6 0 -1.286974 1.359164 0.280558 7 1 0 -0.286090 1.239486 2.215453 8 1 0 -0.435419 -1.243275 2.305212 9 1 0 -1.191582 -2.450514 0.242754 10 1 0 -2.298211 -1.126787 -1.563746 11 1 0 -2.293661 1.115481 -1.597413 12 1 0 -1.149440 2.449126 0.177009 13 1 0 -3.378975 -1.117953 -0.083288 14 1 0 -3.369467 1.152597 -0.165611 15 6 0 1.467811 -1.144535 -0.247654 16 6 0 0.273079 -0.713026 -1.026646 17 6 0 0.289821 0.694555 -1.051132 18 6 0 1.452698 1.143306 -0.239372 19 1 0 -0.137438 -1.395241 -1.772820 20 1 0 -0.128423 1.325276 -1.841098 21 8 0 2.132625 0.002819 0.239249 22 8 0 1.972148 -2.219857 0.032643 23 8 0 1.922191 2.225116 0.074259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501089 0.8613081 0.6537043 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6487795279 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.499737565419E-01 A.U. after 15 cycles Convg = 0.2311D-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 0.014711309 -0.003394032 -0.003153133 2 6 -0.000662306 -0.002400347 0.005829768 3 6 0.000336365 -0.000401975 -0.005293560 4 6 -0.001751231 0.004860632 0.004631646 5 6 -0.002166854 0.002457845 0.000883424 6 6 -0.004255448 -0.000804132 -0.004803282 7 1 -0.005914583 0.006516519 -0.000626533 8 1 -0.000225630 0.000886623 0.001239267 9 1 -0.000784322 0.000714223 0.000696200 10 1 0.002830541 -0.003961387 -0.002879299 11 1 0.000181938 -0.000190876 -0.000347157 12 1 0.000008286 -0.000983466 0.001406374 13 1 0.002092380 -0.001064031 0.001038373 14 1 -0.002096114 -0.000200929 -0.000886435 15 6 -0.002162947 0.004318100 -0.002409642 16 6 -0.005144740 0.000541188 0.005338808 17 6 0.003561229 -0.004003296 -0.001741713 18 6 -0.000875476 -0.005196962 0.001758168 19 1 0.002827796 0.001790409 -0.000503182 20 1 -0.001262981 0.000313535 -0.000768425 21 8 0.000530888 -0.000215273 0.000905127 22 8 0.000112769 0.000678955 -0.000271193 23 8 0.000109132 -0.000261322 -0.000043600 ------------------------------------------------------------------- Cartesian Forces: Max 0.014711309 RMS 0.003183143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010114277 RMS 0.002180934 Search for a saddle point. Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28342 0.00298 0.00645 0.01066 0.01538 Eigenvalues --- 0.01849 0.02360 0.02406 0.02789 0.03083 Eigenvalues --- 0.03307 0.03895 0.04038 0.04290 0.04608 Eigenvalues --- 0.05146 0.05664 0.06104 0.07601 0.08133 Eigenvalues --- 0.08837 0.08939 0.09076 0.09561 0.10525 Eigenvalues --- 0.11005 0.11463 0.12407 0.13757 0.14886 Eigenvalues --- 0.17175 0.18272 0.19296 0.22162 0.25327 Eigenvalues --- 0.26872 0.29050 0.31590 0.31744 0.32064 Eigenvalues --- 0.33152 0.34377 0.34922 0.35462 0.36621 Eigenvalues --- 0.37104 0.38235 0.39372 0.40580 0.41571 Eigenvalues --- 0.43757 0.46375 0.48252 0.52459 0.59746 Eigenvalues --- 0.68279 0.75704 0.88921 1.16575 1.18971 Eigenvalues --- 1.38369 2.23600 6.76712 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 D31 1 -0.25471 -0.24267 -0.24026 0.22693 0.21155 D7 D13 R2 D9 D35 1 -0.20963 -0.20826 -0.19342 0.18435 0.18227 RFO step: Lambda0=1.071454710D-04 Lambda=-2.04910043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02444282 RMS(Int)= 0.00051715 Iteration 2 RMS(Cart)= 0.00159956 RMS(Int)= 0.00025896 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00025896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64566 0.00131 0.00000 -0.01839 -0.01849 2.62717 R2 2.63814 -0.00784 0.00000 -0.00767 -0.00789 2.63026 R3 2.05626 0.00785 0.00000 0.03006 0.03006 2.08632 R4 2.62904 -0.00110 0.00000 0.00199 0.00211 2.63114 R5 2.08158 -0.00058 0.00000 0.00197 0.00197 2.08355 R6 2.81526 0.00017 0.00000 0.01234 0.01262 2.82788 R7 2.08456 -0.00061 0.00000 -0.00522 -0.00522 2.07934 R8 2.87820 0.00174 0.00000 0.00681 0.00692 2.88511 R9 2.11922 0.00063 0.00000 -0.00912 -0.00911 2.11011 R10 2.12314 0.00013 0.00000 0.00196 0.00196 2.12510 R11 2.82191 -0.00403 0.00000 -0.00367 -0.00386 2.81805 R12 2.12477 -0.00020 0.00000 -0.00148 -0.00148 2.12329 R13 2.12591 -0.00010 0.00000 -0.00016 -0.00016 2.12575 R14 2.08526 -0.00075 0.00000 -0.00290 -0.00290 2.08237 R15 5.68767 0.00138 0.00000 0.05157 0.05155 5.73922 R16 4.13359 0.00255 0.00000 -0.03916 -0.03915 4.09444 R17 2.81589 0.00065 0.00000 -0.00482 -0.00477 2.81112 R18 2.66945 -0.00365 0.00000 -0.00479 -0.00487 2.66458 R19 2.30612 -0.00069 0.00000 0.00016 0.00016 2.30628 R20 2.66053 -0.00523 0.00000 0.00012 0.00023 2.66077 R21 2.06207 0.00147 0.00000 0.02160 0.02160 2.08366 R22 2.81094 0.00074 0.00000 0.00253 0.00254 2.81349 R23 2.06731 -0.00098 0.00000 -0.00179 -0.00179 2.06553 R24 2.66719 -0.00312 0.00000 -0.00724 -0.00734 2.65984 R25 2.30601 -0.00028 0.00000 0.00012 0.00012 2.30613 A1 2.06208 0.00151 0.00000 0.00844 0.00725 2.06932 A2 2.07834 0.00260 0.00000 -0.01415 -0.01427 2.06406 A3 2.13591 -0.00433 0.00000 -0.00103 -0.00137 2.13453 A4 2.06244 0.00010 0.00000 0.01850 0.01821 2.08064 A5 2.10390 -0.00057 0.00000 -0.01164 -0.01156 2.09235 A6 2.10244 0.00064 0.00000 -0.00570 -0.00548 2.09696 A7 2.08880 -0.00030 0.00000 -0.01261 -0.01325 2.07555 A8 2.09974 -0.00061 0.00000 0.00723 0.00732 2.10706 A9 2.01941 0.00158 0.00000 0.01640 0.01646 2.03587 A10 1.98237 -0.00181 0.00000 0.00112 0.00095 1.98332 A11 1.91100 -0.00042 0.00000 0.01214 0.01222 1.92322 A12 1.87268 0.00232 0.00000 -0.00267 -0.00282 1.86986 A13 1.87925 0.00302 0.00000 0.01474 0.01456 1.89381 A14 1.90737 -0.00132 0.00000 0.00289 0.00301 1.91037 A15 1.91063 -0.00193 0.00000 -0.03002 -0.02997 1.88066 A16 1.98320 0.00196 0.00000 0.00834 0.00785 1.99106 A17 1.91451 -0.00050 0.00000 -0.00573 -0.00554 1.90897 A18 1.91303 -0.00053 0.00000 -0.00424 -0.00415 1.90888 A19 1.90624 -0.00025 0.00000 0.00190 0.00188 1.90812 A20 1.89899 -0.00157 0.00000 -0.01283 -0.01248 1.88652 A21 1.84252 0.00080 0.00000 0.01290 0.01284 1.85536 A22 2.10660 -0.00003 0.00000 -0.02904 -0.02924 2.07736 A23 2.08583 0.00028 0.00000 0.01478 0.01477 2.10060 A24 2.02456 0.00007 0.00000 0.00826 0.00843 2.03299 A25 1.79182 0.00078 0.00000 -0.03127 -0.03118 1.76064 A26 1.89898 0.00185 0.00000 0.00341 0.00351 1.90249 A27 2.35548 -0.00074 0.00000 -0.00172 -0.00177 2.35370 A28 2.02866 -0.00112 0.00000 -0.00168 -0.00174 2.02692 A29 1.86406 -0.00015 0.00000 0.00179 0.00164 1.86570 A30 2.06925 0.00096 0.00000 0.02644 0.02603 2.09528 A31 2.23653 -0.00010 0.00000 -0.00393 -0.00472 2.23181 A32 1.87698 -0.00156 0.00000 -0.00722 -0.00721 1.86977 A33 2.19497 0.00155 0.00000 0.00409 0.00358 2.19854 A34 2.11650 -0.00010 0.00000 -0.01438 -0.01474 2.10176 A35 1.89430 0.00252 0.00000 0.00627 0.00630 1.90061 A36 2.35815 -0.00123 0.00000 -0.00251 -0.00258 2.35557 A37 2.03069 -0.00128 0.00000 -0.00362 -0.00369 2.02700 A38 1.80240 0.00591 0.00000 0.04552 0.04558 1.84798 A39 1.88884 -0.00257 0.00000 -0.00383 -0.00387 1.88497 D1 0.08947 -0.00241 0.00000 -0.07148 -0.07204 0.01743 D2 3.05034 -0.00127 0.00000 -0.06480 -0.06510 2.98523 D3 -2.92949 -0.00018 0.00000 -0.01152 -0.01221 -2.94170 D4 0.03138 0.00096 0.00000 -0.00485 -0.00528 0.02611 D5 0.50762 0.00057 0.00000 0.07191 0.07153 0.57915 D6 -3.03199 0.00150 0.00000 0.05661 0.05656 -2.97542 D7 -2.76090 -0.00121 0.00000 0.00891 0.00823 -2.75267 D8 -0.01733 -0.00028 0.00000 -0.00639 -0.00673 -0.02406 D9 -0.64468 0.00309 0.00000 0.05403 0.05377 -0.59092 D10 2.92116 0.00090 0.00000 0.02065 0.02076 2.94192 D11 2.67747 0.00208 0.00000 0.04800 0.04746 2.72493 D12 -0.03987 -0.00011 0.00000 0.01462 0.01446 -0.02541 D13 0.57391 -0.00200 0.00000 -0.03473 -0.03456 0.53936 D14 2.67513 0.00037 0.00000 -0.00647 -0.00621 2.66891 D15 -1.53596 -0.00083 0.00000 -0.03719 -0.03696 -1.57292 D16 -2.97311 -0.00040 0.00000 -0.00458 -0.00466 -2.97777 D17 -0.87189 0.00196 0.00000 0.02367 0.02368 -0.84821 D18 1.20021 0.00077 0.00000 -0.00705 -0.00707 1.19314 D19 -0.00203 -0.00039 0.00000 0.02679 0.02724 0.02521 D20 2.13709 0.00029 0.00000 0.03085 0.03105 2.16814 D21 -2.13067 0.00067 0.00000 0.04073 0.04101 -2.08966 D22 -2.12108 -0.00083 0.00000 0.00031 0.00051 -2.12058 D23 0.01804 -0.00015 0.00000 0.00437 0.00432 0.02236 D24 2.03347 0.00023 0.00000 0.01425 0.01428 2.04775 D25 2.08824 0.00047 0.00000 0.02615 0.02638 2.11462 D26 -2.05582 0.00115 0.00000 0.03021 0.03019 -2.02563 D27 -0.04040 0.00153 0.00000 0.04009 0.04016 -0.00024 D28 -0.54532 0.00563 0.00000 0.01043 0.01027 -0.53505 D29 1.61766 0.00509 0.00000 0.02881 0.02896 1.64662 D30 -2.59375 0.00418 0.00000 0.02407 0.02408 -2.56967 D31 -0.52858 0.00075 0.00000 -0.04648 -0.04623 -0.57481 D32 2.99772 -0.00020 0.00000 -0.03351 -0.03366 2.96407 D33 -2.67225 0.00022 0.00000 -0.04629 -0.04596 -2.71821 D34 0.85405 -0.00072 0.00000 -0.03331 -0.03338 0.82067 D35 1.60783 0.00025 0.00000 -0.05567 -0.05542 1.55241 D36 -1.14905 -0.00069 0.00000 -0.04270 -0.04284 -1.19190 D37 -0.43295 0.01011 0.00000 -0.02710 -0.02715 -0.46011 D38 0.05548 -0.00121 0.00000 -0.00675 -0.00680 0.04868 D39 2.74359 0.00001 0.00000 0.03595 0.03635 2.77993 D40 -3.07248 -0.00062 0.00000 -0.00700 -0.00716 -3.07965 D41 -0.38438 0.00060 0.00000 0.03570 0.03599 -0.34839 D42 -0.04330 0.00089 0.00000 0.00208 0.00215 -0.04115 D43 3.08754 0.00043 0.00000 0.00227 0.00243 3.08997 D44 -0.04466 0.00122 0.00000 0.00879 0.00875 -0.03591 D45 2.64249 0.00079 0.00000 -0.03494 -0.03521 2.60728 D46 -2.67499 -0.00052 0.00000 -0.05016 -0.04976 -2.72476 D47 0.01216 -0.00095 0.00000 -0.09389 -0.09372 -0.08157 D48 2.46744 -0.00083 0.00000 0.02555 0.02542 2.49285 D49 -1.23662 0.00077 0.00000 0.08306 0.08318 -1.15344 D50 0.01965 -0.00066 0.00000 -0.00775 -0.00769 0.01196 D51 -3.13293 -0.00013 0.00000 0.00926 0.00935 -3.12358 D52 -2.69211 -0.00079 0.00000 0.02793 0.02775 -2.66436 D53 0.43850 -0.00027 0.00000 0.04494 0.04478 0.48328 D54 0.01549 -0.00015 0.00000 0.00325 0.00318 0.01867 D55 -3.11745 -0.00056 0.00000 -0.01014 -0.01023 -3.12769 Item Value Threshold Converged? Maximum Force 0.010114 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.096524 0.001800 NO RMS Displacement 0.024499 0.001200 NO Predicted change in Energy=-1.057712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095682 0.682136 -1.399694 2 6 0 -1.073303 -0.707309 -1.440919 3 6 0 0.050396 -1.383016 -0.972585 4 6 0 1.398332 -0.759333 -1.155476 5 6 0 1.374005 0.767105 -1.137714 6 6 0 0.021344 1.351423 -0.908151 7 1 0 -2.054324 1.195423 -1.590574 8 1 0 -1.993013 -1.264538 -1.684404 9 1 0 0.027497 -2.472153 -0.817650 10 1 0 2.097409 -1.111969 -0.359371 11 1 0 2.079936 1.142006 -0.348044 12 1 0 -0.019284 2.435560 -0.715097 13 1 0 1.797037 -1.116119 -2.144597 14 1 0 1.761362 1.157870 -2.118861 15 6 0 -1.515435 -1.195709 1.422101 16 6 0 -0.131030 -0.757734 1.098844 17 6 0 -0.132887 0.650188 1.115230 18 6 0 -1.528769 1.083600 1.398583 19 1 0 0.719270 -1.435700 1.280887 20 1 0 0.710996 1.290162 1.385430 21 8 0 -2.335989 -0.057694 1.562855 22 8 0 -2.058916 -2.274878 1.593773 23 8 0 -2.092067 2.160694 1.507331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390237 0.000000 3 C 2.400161 1.392342 0.000000 4 C 2.890948 2.488606 1.496449 0.000000 5 C 2.484997 2.873177 2.530263 1.526735 0.000000 6 C 1.391872 2.391751 2.735352 2.532302 1.491248 7 H 1.104034 2.145970 3.385277 3.991392 3.484534 8 H 2.162360 1.102567 2.167082 3.469325 3.970296 9 H 3.398507 2.171382 1.100340 2.219700 3.522544 10 H 3.807482 3.374450 2.154011 1.116622 2.158715 11 H 3.376685 3.815398 3.299216 2.175229 1.123596 12 H 2.168364 3.393435 3.827882 3.522912 2.214409 13 H 3.486607 2.983478 2.120284 1.124555 2.176993 14 H 2.984330 3.460321 3.270697 2.176136 1.124896 15 C 3.415409 2.937839 2.867303 3.914634 4.330607 16 C 3.040802 2.709395 2.171339 2.724135 3.097169 17 C 2.693110 3.043203 2.920015 3.080176 2.712960 18 C 2.859911 3.387857 3.768341 4.299714 3.867696 19 H 3.868436 3.339476 2.351234 2.618102 3.336264 20 H 3.375012 3.893824 3.625260 3.336025 2.660719 21 O 3.295816 3.322504 3.725556 4.671913 4.662341 22 O 4.316550 3.555006 3.439594 4.669883 5.338505 23 O 3.410236 4.237393 4.826801 5.272568 4.577337 6 7 8 9 10 6 C 0.000000 7 H 2.190533 0.000000 8 H 3.391674 2.462513 0.000000 9 H 3.824652 4.287482 2.508398 0.000000 10 H 3.267951 4.906812 4.302388 2.518860 0.000000 11 H 2.143683 4.317272 4.915915 4.182724 2.254071 12 H 1.101941 2.538855 4.304171 4.909008 4.146312 13 H 3.281867 4.525831 3.820770 2.594396 1.810324 14 H 2.128601 3.852266 4.489113 4.228062 2.891523 15 C 3.778841 3.883828 3.143755 3.004402 4.029056 16 C 2.915440 3.840162 3.386784 2.576299 2.686599 17 C 2.146995 3.363120 3.868359 3.675699 3.202166 18 C 2.792060 3.037066 3.903086 4.469568 4.589128 19 H 3.612068 4.781308 4.022278 2.440623 2.166682 20 H 2.395806 4.063566 4.823074 4.413134 3.276691 21 O 3.694387 3.404959 3.481206 4.133096 4.945853 22 O 4.872080 4.709891 3.430974 3.194840 4.737316 23 O 3.309981 3.245025 4.682862 5.600122 5.634413 11 12 13 14 15 11 H 0.000000 12 H 2.492938 0.000000 13 H 2.899442 4.237561 0.000000 14 H 1.799315 2.602642 2.274414 0.000000 15 C 4.639506 4.471264 4.868279 5.367973 0.000000 16 C 3.254361 3.674235 3.790224 4.195749 1.487580 17 C 2.698081 2.559406 4.179823 3.782230 2.326574 18 C 4.009597 2.928137 5.334218 4.816938 2.279469 19 H 3.339071 4.417700 3.605226 4.401232 2.251986 20 H 2.213793 2.501492 4.408034 3.660714 3.337349 21 O 4.958952 4.095424 5.652200 5.641002 1.410035 22 O 5.707525 5.628429 5.494226 6.337344 1.220430 23 O 4.678220 3.051420 6.260927 5.385521 3.406642 16 17 18 19 20 16 C 0.000000 17 C 1.408019 0.000000 18 C 2.331100 1.488832 0.000000 19 H 1.102627 2.259323 3.378521 0.000000 20 H 2.232715 1.093029 2.249309 2.727879 0.000000 21 O 2.359492 2.356930 1.407529 3.363482 3.336512 22 O 2.502684 3.534771 3.405661 2.918978 4.519439 23 O 3.539738 2.504747 1.220353 4.570442 2.937660 21 22 23 21 O 0.000000 22 O 2.234644 0.000000 23 O 2.232448 4.436538 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854938 0.714323 1.413833 2 6 0 -0.857922 -0.675429 1.450400 3 6 0 -1.292614 -1.383651 0.333224 4 6 0 -2.387545 -0.807025 -0.508196 5 6 0 -2.404044 0.719476 -0.529220 6 6 0 -1.309145 1.350732 0.262317 7 1 0 -0.333655 1.257402 2.221435 8 1 0 -0.368995 -1.204027 2.285379 9 1 0 -1.133288 -2.469873 0.259163 10 1 0 -2.300743 -1.175056 -1.558845 11 1 0 -2.348656 1.078254 -1.592554 12 1 0 -1.176038 2.437435 0.137281 13 1 0 -3.360593 -1.186433 -0.091241 14 1 0 -3.386082 1.087624 -0.122454 15 6 0 1.505054 -1.121157 -0.237370 16 6 0 0.290240 -0.732698 -1.003019 17 6 0 0.260583 0.674597 -1.037061 18 6 0 1.428667 1.156997 -0.249983 19 1 0 -0.156323 -1.436831 -1.724521 20 1 0 -0.158624 1.288675 -1.838239 21 8 0 2.146587 0.044875 0.228467 22 8 0 2.041293 -2.179908 0.047132 23 8 0 1.868741 2.253263 0.056281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581089 0.8591649 0.6509745 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7653343593 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504696106408E-01 A.U. after 15 cycles Convg = 0.4066D-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 -0.004969767 0.005273419 -0.000676420 2 6 -0.002245504 -0.011579885 0.000045319 3 6 0.003662002 0.006872509 -0.002166729 4 6 -0.005796887 0.002716228 -0.000259722 5 6 0.001668964 -0.000409123 0.001316686 6 6 0.001029376 -0.001720506 -0.002430195 7 1 0.003181522 0.002577945 0.000113683 8 1 0.000309084 0.000141475 0.000161957 9 1 -0.000073131 -0.000381837 -0.000118482 10 1 0.002843190 -0.003386267 0.000974665 11 1 0.000620529 0.000067759 -0.000580489 12 1 -0.000181163 -0.000157529 0.000593691 13 1 0.000938919 0.000210607 0.000237263 14 1 -0.000735012 -0.000277958 -0.000524588 15 6 -0.001123516 0.000264548 -0.001749287 16 6 0.004287977 -0.005312992 0.000442101 17 6 0.001912883 0.000174181 0.000547708 18 6 -0.000599474 -0.000817266 0.000400862 19 1 -0.004500569 0.006060364 0.002477473 20 1 0.000305642 0.000210145 -0.000346209 21 8 -0.000683378 -0.001262877 0.001331707 22 8 -0.000013126 -0.000223084 -0.000291313 23 8 0.000161438 0.000960145 0.000500320 ------------------------------------------------------------------- Cartesian Forces: Max 0.011579885 RMS 0.002633748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007455964 RMS 0.001552426 Search for a saddle point. Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28280 -0.00020 0.00440 0.01219 0.01800 Eigenvalues --- 0.01852 0.02336 0.02461 0.02870 0.03098 Eigenvalues --- 0.03547 0.04002 0.04104 0.04285 0.04610 Eigenvalues --- 0.05185 0.05628 0.06111 0.07600 0.08124 Eigenvalues --- 0.08876 0.08968 0.09069 0.09554 0.10534 Eigenvalues --- 0.11002 0.11409 0.12410 0.13742 0.14876 Eigenvalues --- 0.17243 0.18343 0.19343 0.22358 0.25284 Eigenvalues --- 0.26861 0.29179 0.31592 0.31743 0.32150 Eigenvalues --- 0.33156 0.34370 0.34946 0.35460 0.36661 Eigenvalues --- 0.37100 0.38270 0.39393 0.40604 0.41584 Eigenvalues --- 0.43787 0.46495 0.48245 0.52545 0.59736 Eigenvalues --- 0.68302 0.75596 0.88962 1.16584 1.18970 Eigenvalues --- 1.38394 2.23732 6.76744 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 D7 1 -0.25441 -0.24175 -0.24095 0.22366 -0.21577 D31 D13 R2 D9 D35 1 0.20935 -0.20865 -0.19255 0.18367 0.18135 RFO step: Lambda0=1.661634829D-06 Lambda=-2.36196574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07521556 RMS(Int)= 0.00785772 Iteration 2 RMS(Cart)= 0.00786309 RMS(Int)= 0.00150180 Iteration 3 RMS(Cart)= 0.00006514 RMS(Int)= 0.00150063 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00150063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62717 0.00746 0.00000 0.05005 0.05181 2.67898 R2 2.63026 0.00055 0.00000 0.00383 0.00605 2.63631 R3 2.08632 -0.00204 0.00000 -0.05126 -0.05124 2.03508 R4 2.63114 -0.00017 0.00000 -0.01902 -0.01959 2.61156 R5 2.08355 -0.00037 0.00000 -0.00580 -0.00580 2.07775 R6 2.82788 -0.00251 0.00000 -0.01759 -0.01876 2.80911 R7 2.07934 0.00036 0.00000 0.00909 0.00909 2.08843 R8 2.88511 -0.00218 0.00000 -0.01404 -0.01555 2.86956 R9 2.11011 0.00463 0.00000 0.03834 0.03838 2.14849 R10 2.12510 0.00006 0.00000 0.00123 0.00123 2.12633 R11 2.81805 -0.00040 0.00000 -0.00260 -0.00309 2.81496 R12 2.12329 0.00000 0.00000 -0.00471 -0.00471 2.11858 R13 2.12575 0.00011 0.00000 0.00257 0.00257 2.12832 R14 2.08237 -0.00004 0.00000 0.00133 0.00133 2.08370 R15 5.73922 0.00134 0.00000 0.15297 0.15293 5.89215 R16 4.09444 0.00180 0.00000 -0.13363 -0.13361 3.96083 R17 2.81112 0.00075 0.00000 -0.00361 -0.00355 2.80757 R18 2.66458 -0.00044 0.00000 -0.00831 -0.00845 2.65613 R19 2.30628 0.00016 0.00000 0.00240 0.00240 2.30868 R20 2.66077 -0.00018 0.00000 -0.01175 -0.01157 2.64920 R21 2.08366 -0.00668 0.00000 -0.04879 -0.04880 2.03487 R22 2.81349 0.00130 0.00000 0.00566 0.00570 2.81919 R23 2.06553 0.00027 0.00000 0.00083 0.00083 2.06636 R24 2.65984 0.00118 0.00000 0.00767 0.00751 2.66735 R25 2.30613 0.00082 0.00000 0.00052 0.00052 2.30665 A1 2.06932 -0.00166 0.00000 -0.02316 -0.02543 2.04390 A2 2.06406 0.00499 0.00000 0.07085 0.06464 2.12870 A3 2.13453 -0.00331 0.00000 -0.01774 -0.02395 2.11058 A4 2.08064 -0.00385 0.00000 -0.02393 -0.02537 2.05527 A5 2.09235 0.00207 0.00000 0.01124 0.00979 2.10214 A6 2.09696 0.00180 0.00000 -0.00130 -0.00227 2.09470 A7 2.07555 0.00430 0.00000 0.07723 0.07481 2.15035 A8 2.10706 -0.00235 0.00000 -0.03576 -0.03408 2.07299 A9 2.03587 -0.00168 0.00000 -0.03662 -0.03571 2.00016 A10 1.98332 0.00039 0.00000 -0.00334 -0.00737 1.97595 A11 1.92322 -0.00022 0.00000 -0.00278 -0.00285 1.92037 A12 1.86986 0.00030 0.00000 0.01097 0.01287 1.88273 A13 1.89381 0.00038 0.00000 0.02190 0.02436 1.91817 A14 1.91037 -0.00057 0.00000 0.02875 0.02897 1.93934 A15 1.88066 -0.00033 0.00000 -0.05917 -0.05995 1.82071 A16 1.99106 -0.00106 0.00000 -0.01582 -0.02040 1.97066 A17 1.90897 0.00026 0.00000 0.01124 0.01147 1.92044 A18 1.90888 0.00014 0.00000 -0.00892 -0.00738 1.90149 A19 1.90812 0.00045 0.00000 0.00588 0.00877 1.91689 A20 1.88652 0.00035 0.00000 -0.02358 -0.02411 1.86241 A21 1.85536 -0.00007 0.00000 0.03451 0.03405 1.88941 A22 2.07736 0.00312 0.00000 0.02239 0.02135 2.09871 A23 2.10060 -0.00163 0.00000 0.00045 0.00030 2.10091 A24 2.03299 -0.00110 0.00000 -0.02234 -0.02133 2.01166 A25 1.76064 0.00114 0.00000 0.05789 0.05817 1.81882 A26 1.90249 0.00026 0.00000 0.00632 0.00583 1.90832 A27 2.35370 -0.00030 0.00000 -0.01998 -0.02022 2.33348 A28 2.02692 0.00003 0.00000 0.01313 0.01282 2.03974 A29 1.86570 0.00070 0.00000 0.00615 0.00533 1.87102 A30 2.09528 0.00030 0.00000 0.02156 0.02049 2.11577 A31 2.23181 -0.00094 0.00000 0.00471 0.00360 2.23541 A32 1.86977 -0.00095 0.00000 -0.00571 -0.00587 1.86390 A33 2.19854 0.00035 0.00000 0.00368 0.00304 2.20159 A34 2.10176 0.00047 0.00000 -0.02050 -0.02080 2.08096 A35 1.90061 0.00059 0.00000 0.00413 0.00388 1.90449 A36 2.35557 -0.00087 0.00000 -0.00523 -0.00522 2.35035 A37 2.02700 0.00028 0.00000 0.00099 0.00099 2.02799 A38 1.84798 0.00042 0.00000 0.01590 0.01609 1.86407 A39 1.88497 -0.00056 0.00000 -0.00760 -0.00811 1.87686 D1 0.01743 -0.00014 0.00000 -0.01834 -0.01626 0.00117 D2 2.98523 0.00015 0.00000 -0.10957 -0.10763 2.87760 D3 -2.94170 0.00014 0.00000 -0.19355 -0.19669 -3.13839 D4 0.02611 0.00043 0.00000 -0.28478 -0.28807 -0.26196 D5 0.57915 -0.00103 0.00000 0.02318 0.02421 0.60335 D6 -2.97542 -0.00021 0.00000 0.01939 0.02017 -2.95525 D7 -2.75267 -0.00040 0.00000 0.21551 0.21243 -2.54025 D8 -0.02406 0.00042 0.00000 0.21173 0.20839 0.18433 D9 -0.59092 0.00104 0.00000 0.08568 0.08560 -0.50531 D10 2.94192 0.00061 0.00000 0.07927 0.07866 3.02059 D11 2.72493 0.00072 0.00000 0.17589 0.17534 2.90027 D12 -0.02541 0.00029 0.00000 0.16948 0.16839 0.14298 D13 0.53936 -0.00005 0.00000 -0.15586 -0.15762 0.38173 D14 2.66891 0.00056 0.00000 -0.13182 -0.13329 2.53562 D15 -1.57292 0.00022 0.00000 -0.19755 -0.19871 -1.77163 D16 -2.97777 0.00015 0.00000 -0.15087 -0.15190 -3.12966 D17 -0.84821 0.00076 0.00000 -0.12683 -0.12756 -0.97577 D18 1.19314 0.00042 0.00000 -0.19256 -0.19298 1.00016 D19 0.02521 0.00040 0.00000 0.16820 0.16606 0.19127 D20 2.16814 0.00043 0.00000 0.17321 0.17162 2.33976 D21 -2.08966 0.00057 0.00000 0.21595 0.21507 -1.87459 D22 -2.12058 0.00013 0.00000 0.15789 0.15674 -1.96383 D23 0.02236 0.00016 0.00000 0.16291 0.16230 0.18466 D24 2.04775 0.00030 0.00000 0.20564 0.20575 2.25349 D25 2.11462 0.00063 0.00000 0.20026 0.19852 2.31315 D26 -2.02563 0.00066 0.00000 0.20527 0.20408 -1.82155 D27 -0.00024 0.00080 0.00000 0.24801 0.24753 0.24729 D28 -0.53505 0.00075 0.00000 0.03939 0.04152 -0.49353 D29 1.64662 0.00136 0.00000 0.04831 0.04713 1.69375 D30 -2.56967 0.00070 0.00000 0.06160 0.06065 -2.50902 D31 -0.57481 0.00019 0.00000 -0.10972 -0.11158 -0.68639 D32 2.96407 -0.00043 0.00000 -0.11088 -0.11215 2.85191 D33 -2.71821 0.00026 0.00000 -0.11767 -0.11865 -2.83686 D34 0.82067 -0.00035 0.00000 -0.11883 -0.11922 0.70145 D35 1.55241 -0.00008 0.00000 -0.14882 -0.15028 1.40213 D36 -1.19190 -0.00069 0.00000 -0.14998 -0.15085 -1.34275 D37 -0.46011 0.00267 0.00000 -0.08693 -0.08710 -0.54721 D38 0.04868 -0.00066 0.00000 -0.06323 -0.06363 -0.01495 D39 2.77993 -0.00077 0.00000 0.00632 0.00648 2.78641 D40 -3.07965 -0.00012 0.00000 -0.01084 -0.01148 -3.09112 D41 -0.34839 -0.00023 0.00000 0.05871 0.05863 -0.28976 D42 -0.04115 0.00061 0.00000 0.06001 0.06003 0.01888 D43 3.08997 0.00018 0.00000 0.01837 0.01750 3.10747 D44 -0.03591 0.00050 0.00000 0.04107 0.04086 0.00495 D45 2.60728 0.00030 0.00000 -0.01137 -0.01167 2.59561 D46 -2.72476 0.00019 0.00000 -0.04099 -0.04090 -2.76566 D47 -0.08157 -0.00001 0.00000 -0.09342 -0.09344 -0.17501 D48 2.49285 -0.00236 0.00000 0.01935 0.01912 2.51197 D49 -1.15344 -0.00199 0.00000 0.10668 0.10687 -1.04657 D50 0.01196 -0.00015 0.00000 -0.00576 -0.00548 0.00648 D51 -3.12358 -0.00053 0.00000 0.01916 0.01936 -3.10422 D52 -2.66436 0.00005 0.00000 0.03522 0.03497 -2.62939 D53 0.48328 -0.00033 0.00000 0.06015 0.05980 0.54308 D54 0.01867 -0.00029 0.00000 -0.03428 -0.03443 -0.01576 D55 -3.12769 0.00001 0.00000 -0.05395 -0.05414 3.10136 Item Value Threshold Converged? Maximum Force 0.007456 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.302580 0.001800 NO RMS Displacement 0.076843 0.001200 NO Predicted change in Energy=-2.269699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123681 0.695953 -1.366730 2 6 0 -1.089241 -0.719291 -1.441862 3 6 0 0.067713 -1.357388 -1.036710 4 6 0 1.414691 -0.734950 -1.125939 5 6 0 1.370272 0.781604 -1.188759 6 6 0 0.020352 1.335146 -0.888343 7 1 0 -1.991219 1.261616 -1.661948 8 1 0 -2.018457 -1.293236 -1.568501 9 1 0 0.073846 -2.460946 -0.977768 10 1 0 2.056175 -1.067338 -0.248084 11 1 0 2.125475 1.217457 -0.484081 12 1 0 -0.003341 2.409503 -0.641303 13 1 0 1.933849 -1.162986 -2.027793 14 1 0 1.630607 1.112123 -2.233478 15 6 0 -1.546905 -1.195083 1.419005 16 6 0 -0.149698 -0.778542 1.133324 17 6 0 -0.128379 0.623171 1.125262 18 6 0 -1.519721 1.077082 1.414659 19 1 0 0.675497 -1.454455 1.280640 20 1 0 0.712333 1.257078 1.420292 21 8 0 -2.345662 -0.052615 1.598891 22 8 0 -2.088981 -2.278367 1.577764 23 8 0 -2.068642 2.164476 1.493361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417655 0.000000 3 C 2.396778 1.381976 0.000000 4 C 2.923832 2.523831 1.486519 0.000000 5 C 2.501761 2.892395 2.508997 1.518504 0.000000 6 C 1.395075 2.399644 2.697035 2.507176 1.489611 7 H 1.076917 2.187691 3.389588 3.984193 3.428402 8 H 2.190482 1.099497 2.153839 3.506287 3.991572 9 H 3.398732 2.145115 1.105148 2.190636 3.498481 10 H 3.804215 3.382289 2.158713 1.136931 2.184930 11 H 3.407059 3.873336 3.342097 2.174646 1.121103 12 H 2.172017 3.407260 3.788253 3.483284 2.199222 13 H 3.638839 3.111149 2.121910 1.125203 2.191581 14 H 2.917285 3.373174 3.158066 2.164472 1.126257 15 C 3.393443 2.936051 2.943445 3.931858 4.383793 16 C 3.061543 2.741867 2.256408 2.748359 3.183777 17 C 2.684389 3.052144 2.938569 3.048518 2.761476 18 C 2.835177 3.401761 3.802078 4.283557 3.900917 19 H 3.856146 3.326677 2.397694 2.618342 3.403029 20 H 3.384272 3.917094 3.645248 3.308289 2.732418 21 O 3.293706 3.356967 3.804367 4.693669 4.719648 22 O 4.295163 3.542363 3.512123 4.686988 5.383633 23 O 3.351063 4.229760 4.834128 5.234597 4.575175 6 7 8 9 10 6 C 0.000000 7 H 2.156453 0.000000 8 H 3.395254 2.556705 0.000000 9 H 3.797523 4.311619 2.467842 0.000000 10 H 3.213478 4.878979 4.289191 2.530655 0.000000 11 H 2.146816 4.282112 4.965050 4.240703 2.297996 12 H 1.102648 2.512174 4.316325 4.882668 4.060129 13 H 3.346712 4.628033 3.981034 2.499373 1.786470 14 H 2.109988 3.669689 4.420816 4.094770 2.978749 15 C 3.765927 3.965483 3.026085 3.158127 3.972114 16 C 2.929801 3.920075 3.325211 2.708721 2.618696 17 C 2.140943 3.412671 3.808066 3.738370 3.084830 18 C 2.782488 3.117992 3.842705 4.558597 4.488907 19 H 3.593825 4.811158 3.924409 2.544684 2.095979 20 H 2.411375 4.099929 4.784789 4.470131 3.161061 21 O 3.702734 3.533540 3.417393 4.277061 4.880282 22 O 4.856794 4.799664 3.297642 3.352894 4.688564 23 O 3.274782 3.282853 4.618797 5.664915 5.521899 11 12 13 14 15 11 H 0.000000 12 H 2.444903 0.000000 13 H 2.843638 4.293918 0.000000 14 H 1.821093 2.624500 2.304426 0.000000 15 C 4.788366 4.429503 4.898683 5.362874 0.000000 16 C 3.431679 3.651623 3.805473 4.251994 1.485701 17 C 2.832493 2.515426 4.169520 3.822858 2.324768 18 C 4.112465 2.881273 5.366146 4.820238 2.272331 19 H 3.515080 4.368622 3.551638 4.455175 2.241760 20 H 2.371746 2.467883 4.386127 3.770183 3.334254 21 O 5.093419 4.070253 5.718389 5.643969 1.405562 22 O 5.850951 5.590195 5.516093 6.313187 1.221702 23 O 4.732624 2.980318 6.284143 5.355485 3.400643 16 17 18 19 20 16 C 0.000000 17 C 1.401898 0.000000 18 C 2.323672 1.491850 0.000000 19 H 1.076804 2.233135 3.353449 0.000000 20 H 2.229170 1.093471 2.239307 2.715378 0.000000 21 O 2.359234 2.365873 1.411501 3.345721 3.331445 22 O 2.491550 3.530955 3.407301 2.899906 4.513483 23 O 3.531760 2.505142 1.220629 4.546671 2.926180 21 22 23 21 O 0.000000 22 O 2.240604 0.000000 23 O 2.236821 4.443692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823630 0.711152 1.413586 2 6 0 -0.844900 -0.705717 1.455737 3 6 0 -1.342227 -1.375040 0.353679 4 6 0 -2.374948 -0.802142 -0.549103 5 6 0 -2.448927 0.713340 -0.488311 6 6 0 -1.310631 1.320067 0.256744 7 1 0 -0.448073 1.300339 2.233077 8 1 0 -0.260697 -1.249403 2.212047 9 1 0 -1.260614 -2.476619 0.318808 10 1 0 -2.186513 -1.137845 -1.618873 11 1 0 -2.494108 1.137539 -1.525078 12 1 0 -1.160935 2.399648 0.089630 13 1 0 -3.363946 -1.267323 -0.281576 14 1 0 -3.388376 1.012060 0.056352 15 6 0 1.531639 -1.103717 -0.221777 16 6 0 0.332043 -0.742515 -1.020407 17 6 0 0.255530 0.657100 -1.043737 18 6 0 1.418991 1.165490 -0.260466 19 1 0 -0.114730 -1.443554 -1.704838 20 1 0 -0.149128 1.267406 -1.855806 21 8 0 2.174235 0.069580 0.209557 22 8 0 2.067872 -2.163727 0.063508 23 8 0 1.816578 2.272853 0.064507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590470 0.8516382 0.6478775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1814812982 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.473164234882E-01 A.U. after 15 cycles Convg = 0.3587D-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 0.024805400 -0.013497008 -0.004955790 2 6 0.003147134 0.012467403 0.010639923 3 6 -0.001501478 -0.008572536 -0.008567144 4 6 0.004999659 -0.003806113 0.006083137 5 6 -0.001923650 -0.003448681 0.002218589 6 6 -0.007042654 0.002907046 -0.009296054 7 1 -0.015792866 0.005840162 0.002750375 8 1 -0.000542825 0.001098263 -0.005037254 9 1 -0.000497811 0.000763039 0.004259960 10 1 -0.004639695 0.002492729 -0.005075249 11 1 0.001133595 0.000140358 -0.001201553 12 1 -0.001638156 0.000855079 -0.001372535 13 1 -0.000924795 0.003018721 -0.002097107 14 1 0.001599332 0.001081513 0.001026950 15 6 0.001437361 -0.006444321 0.003538539 16 6 -0.006589975 0.012093818 -0.002394434 17 6 -0.000424197 -0.006018173 0.014274655 18 6 -0.004455002 0.001320803 -0.002885612 19 1 0.007237757 -0.006174716 0.002875998 20 1 0.001784035 0.000282317 -0.004061455 21 8 0.000598632 0.002444799 -0.001193310 22 8 -0.001554682 0.002096370 -0.001543353 23 8 0.000784880 -0.000940875 0.002012722 ------------------------------------------------------------------- Cartesian Forces: Max 0.024805400 RMS 0.006104755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012569701 RMS 0.003051514 Search for a saddle point. Step number 17 out of a maximum of 129 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 --- -0.28242 0.00033 0.00840 0.01379 0.01799 Eigenvalues --- 0.01856 0.02336 0.02483 0.02918 0.03111 Eigenvalues --- 0.03633 0.04015 0.04182 0.04337 0.04628 Eigenvalues --- 0.05189 0.05606 0.06137 0.07605 0.08124 Eigenvalues --- 0.08899 0.08994 0.09066 0.09543 0.10502 Eigenvalues --- 0.10888 0.11369 0.12343 0.13810 0.15003 Eigenvalues --- 0.17375 0.18404 0.19684 0.22638 0.25374 Eigenvalues --- 0.26839 0.29290 0.31600 0.31748 0.32242 Eigenvalues --- 0.33179 0.34369 0.34964 0.35497 0.36714 Eigenvalues --- 0.37097 0.38316 0.39426 0.40748 0.41645 Eigenvalues --- 0.43847 0.46717 0.48399 0.52553 0.60119 Eigenvalues --- 0.68379 0.75810 0.88968 1.16632 1.18970 Eigenvalues --- 1.38588 2.24228 6.78289 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 D13 1 -0.25414 -0.24144 -0.24140 0.22565 -0.21164 D31 D7 D9 R2 D48 1 0.20763 -0.19905 0.19202 -0.18985 -0.18011 RFO step: Lambda0=7.487878621D-04 Lambda=-6.32195621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03267440 RMS(Int)= 0.00128596 Iteration 2 RMS(Cart)= 0.00140603 RMS(Int)= 0.00042842 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00042841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67898 -0.00848 0.00000 -0.03741 -0.03703 2.64195 R2 2.63631 -0.01015 0.00000 -0.00262 -0.00219 2.63412 R3 2.03508 0.01257 0.00000 0.04669 0.04669 2.08177 R4 2.61156 -0.00088 0.00000 0.01363 0.01357 2.62513 R5 2.07775 0.00047 0.00000 0.00354 0.00354 2.08129 R6 2.80911 0.00004 0.00000 0.00817 0.00794 2.81705 R7 2.08843 -0.00054 0.00000 -0.00453 -0.00453 2.08389 R8 2.86956 0.00190 0.00000 0.00923 0.00888 2.87843 R9 2.14849 -0.00437 0.00000 -0.02462 -0.02460 2.12389 R10 2.12633 0.00011 0.00000 0.00006 0.00006 2.12639 R11 2.81496 -0.00004 0.00000 0.00405 0.00394 2.81890 R12 2.11858 0.00006 0.00000 0.00017 0.00017 2.11874 R13 2.12832 -0.00027 0.00000 0.00030 0.00030 2.12861 R14 2.08370 0.00056 0.00000 0.00128 0.00128 2.08498 R15 5.89215 0.00582 0.00000 -0.11766 -0.11769 5.77446 R16 3.96083 0.00510 0.00000 0.02523 0.02524 3.98607 R17 2.80757 0.00222 0.00000 0.00159 0.00169 2.80926 R18 2.65613 0.00182 0.00000 0.01158 0.01156 2.66769 R19 2.30868 -0.00137 0.00000 -0.00240 -0.00240 2.30628 R20 2.64920 -0.00418 0.00000 0.00942 0.00950 2.65870 R21 2.03487 0.01010 0.00000 0.03058 0.03058 2.06544 R22 2.81919 0.00173 0.00000 -0.00189 -0.00194 2.81725 R23 2.06636 0.00044 0.00000 0.00144 0.00144 2.06780 R24 2.66735 -0.00177 0.00000 -0.00865 -0.00876 2.65859 R25 2.30665 -0.00106 0.00000 -0.00041 -0.00041 2.30624 A1 2.04390 0.00374 0.00000 0.01370 0.01285 2.05675 A2 2.12870 -0.00229 0.00000 -0.01733 -0.01968 2.10902 A3 2.11058 -0.00146 0.00000 0.00343 0.00097 2.11155 A4 2.05527 0.00365 0.00000 0.01415 0.01404 2.06931 A5 2.10214 -0.00304 0.00000 -0.01013 -0.01119 2.09095 A6 2.09470 -0.00031 0.00000 0.01152 0.01068 2.10538 A7 2.15035 -0.00484 0.00000 -0.03650 -0.03649 2.11386 A8 2.07299 0.00296 0.00000 0.01725 0.01739 2.09038 A9 2.00016 0.00285 0.00000 0.02304 0.02294 2.02310 A10 1.97595 0.00089 0.00000 0.00491 0.00456 1.98051 A11 1.92037 -0.00225 0.00000 -0.00761 -0.00768 1.91269 A12 1.88273 0.00172 0.00000 0.00580 0.00592 1.88865 A13 1.91817 0.00154 0.00000 -0.00387 -0.00350 1.91466 A14 1.93934 -0.00406 0.00000 -0.03193 -0.03200 1.90734 A15 1.82071 0.00222 0.00000 0.03502 0.03495 1.85566 A16 1.97066 -0.00018 0.00000 0.00469 0.00443 1.97509 A17 1.92044 0.00085 0.00000 0.00166 0.00150 1.92194 A18 1.90149 -0.00043 0.00000 0.00054 0.00069 1.90218 A19 1.91689 0.00028 0.00000 0.01258 0.01278 1.92967 A20 1.86241 0.00056 0.00000 0.00259 0.00247 1.86488 A21 1.88941 -0.00116 0.00000 -0.02358 -0.02360 1.86582 A22 2.09871 -0.00102 0.00000 -0.02248 -0.02215 2.07656 A23 2.10091 -0.00112 0.00000 -0.00876 -0.00909 2.09181 A24 2.01166 0.00309 0.00000 0.02120 0.02081 2.03248 A25 1.81882 0.00364 0.00000 -0.00140 -0.00123 1.81759 A26 1.90832 -0.00118 0.00000 -0.00846 -0.00864 1.89968 A27 2.33348 0.00303 0.00000 0.02851 0.02810 2.36158 A28 2.03974 -0.00166 0.00000 -0.01746 -0.01789 2.02185 A29 1.87102 -0.00018 0.00000 0.00141 0.00130 1.87232 A30 2.11577 0.00045 0.00000 -0.00217 -0.00282 2.11295 A31 2.23541 0.00005 0.00000 -0.01480 -0.01505 2.22036 A32 1.86390 0.00178 0.00000 0.00066 0.00063 1.86453 A33 2.20159 -0.00114 0.00000 -0.00362 -0.00401 2.19757 A34 2.08096 0.00185 0.00000 0.02084 0.02078 2.10174 A35 1.90449 -0.00120 0.00000 -0.00096 -0.00105 1.90344 A36 2.35035 0.00081 0.00000 -0.00154 -0.00153 2.34882 A37 2.02799 0.00045 0.00000 0.00281 0.00282 2.03081 A38 1.86407 0.00272 0.00000 -0.02575 -0.02564 1.83843 A39 1.87686 0.00079 0.00000 0.00793 0.00788 1.88474 D1 0.00117 0.00081 0.00000 0.01038 0.01079 0.01196 D2 2.87760 0.00203 0.00000 0.07718 0.07713 2.95473 D3 -3.13839 0.00537 0.00000 0.12413 0.12382 -3.01457 D4 -0.26196 0.00659 0.00000 0.19093 0.19016 -0.07180 D5 0.60335 -0.00238 0.00000 0.01040 0.01056 0.61391 D6 -2.95525 0.00096 0.00000 -0.01240 -0.01197 -2.96722 D7 -2.54025 -0.00689 0.00000 -0.10213 -0.10267 -2.64291 D8 0.18433 -0.00355 0.00000 -0.12493 -0.12520 0.05913 D9 -0.50531 0.00242 0.00000 -0.03967 -0.03978 -0.54509 D10 3.02059 -0.00130 0.00000 -0.05685 -0.05695 2.96364 D11 2.90027 0.00164 0.00000 -0.10275 -0.10324 2.79702 D12 0.14298 -0.00208 0.00000 -0.11993 -0.12041 0.02257 D13 0.38173 -0.00382 0.00000 0.04322 0.04287 0.42460 D14 2.53562 -0.00287 0.00000 0.03596 0.03578 2.57141 D15 -1.77163 -0.00048 0.00000 0.07650 0.07637 -1.69526 D16 -3.12966 -0.00013 0.00000 0.05927 0.05893 -3.07073 D17 -0.97577 0.00082 0.00000 0.05201 0.05185 -0.92392 D18 1.00016 0.00321 0.00000 0.09255 0.09243 1.09259 D19 0.19127 -0.00030 0.00000 -0.02471 -0.02500 0.16627 D20 2.33976 0.00058 0.00000 -0.00382 -0.00398 2.33578 D21 -1.87459 -0.00060 0.00000 -0.03120 -0.03131 -1.90590 D22 -1.96383 0.00084 0.00000 -0.01539 -0.01561 -1.97944 D23 0.18466 0.00171 0.00000 0.00550 0.00541 0.19006 D24 2.25349 0.00054 0.00000 -0.02188 -0.02193 2.23156 D25 2.31315 -0.00043 0.00000 -0.03728 -0.03749 2.27565 D26 -1.82155 0.00045 0.00000 -0.01639 -0.01648 -1.83803 D27 0.24729 -0.00072 0.00000 -0.04377 -0.04381 0.20347 D28 -0.49353 0.00347 0.00000 0.00051 0.00066 -0.49286 D29 1.69375 0.00411 0.00000 -0.00130 -0.00133 1.69242 D30 -2.50902 0.00134 0.00000 -0.02114 -0.02126 -2.53028 D31 -0.68639 0.00287 0.00000 0.00218 0.00193 -0.68446 D32 2.85191 0.00060 0.00000 0.03008 0.03011 2.88202 D33 -2.83686 0.00168 0.00000 -0.01261 -0.01290 -2.84976 D34 0.70145 -0.00059 0.00000 0.01529 0.01528 0.71673 D35 1.40213 0.00259 0.00000 0.00730 0.00704 1.40917 D36 -1.34275 0.00033 0.00000 0.03520 0.03522 -1.30753 D37 -0.54721 0.00202 0.00000 0.02550 0.02540 -0.52181 D38 -0.01495 0.00265 0.00000 0.02619 0.02600 0.01105 D39 2.78641 0.00351 0.00000 -0.01850 -0.01879 2.76762 D40 -3.09112 -0.00097 0.00000 -0.02437 -0.02477 -3.11589 D41 -0.28976 -0.00011 0.00000 -0.06905 -0.06956 -0.35932 D42 0.01888 -0.00086 0.00000 -0.02922 -0.02906 -0.01018 D43 3.10747 0.00227 0.00000 0.01364 0.01249 3.11996 D44 0.00495 -0.00319 0.00000 -0.01215 -0.01229 -0.00733 D45 2.59561 0.00215 0.00000 0.02766 0.02756 2.62317 D46 -2.76566 -0.00423 0.00000 0.03296 0.03262 -2.73304 D47 -0.17501 0.00111 0.00000 0.07276 0.07247 -0.10254 D48 2.51197 -0.00519 0.00000 0.00340 0.00320 2.51518 D49 -1.04657 -0.00415 0.00000 -0.04718 -0.04701 -1.09358 D50 0.00648 0.00279 0.00000 -0.00535 -0.00517 0.00131 D51 -3.10422 0.00046 0.00000 -0.01849 -0.01831 -3.12254 D52 -2.62939 -0.00099 0.00000 -0.03330 -0.03356 -2.66296 D53 0.54308 -0.00332 0.00000 -0.04644 -0.04671 0.49638 D54 -0.01576 -0.00113 0.00000 0.02153 0.02138 0.00562 D55 3.10136 0.00072 0.00000 0.03187 0.03175 3.13311 Item Value Threshold Converged? Maximum Force 0.012570 0.000450 NO RMS Force 0.003052 0.000300 NO Maximum Displacement 0.175051 0.001800 NO RMS Displacement 0.032729 0.001200 NO Predicted change in Energy=-3.407119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109242 0.680418 -1.372604 2 6 0 -1.073536 -0.715588 -1.439463 3 6 0 0.069211 -1.372532 -1.000923 4 6 0 1.414415 -0.741374 -1.120543 5 6 0 1.367779 0.779981 -1.179277 6 6 0 0.016995 1.337622 -0.879982 7 1 0 -2.035493 1.233003 -1.596853 8 1 0 -1.996629 -1.277187 -1.652833 9 1 0 0.059949 -2.469147 -0.885136 10 1 0 2.061509 -1.067740 -0.261511 11 1 0 2.135777 1.216314 -0.488726 12 1 0 -0.030715 2.417148 -0.657112 13 1 0 1.905554 -1.134370 -2.053544 14 1 0 1.635846 1.114915 -2.220799 15 6 0 -1.543552 -1.199146 1.408597 16 6 0 -0.146898 -0.780756 1.118305 17 6 0 -0.122270 0.625938 1.124557 18 6 0 -1.513040 1.080724 1.410014 19 1 0 0.692926 -1.457435 1.295547 20 1 0 0.732529 1.251668 1.398657 21 8 0 -2.340816 -0.045463 1.570532 22 8 0 -2.119150 -2.266824 1.543503 23 8 0 -2.054261 2.169846 1.511489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398062 0.000000 3 C 2.396143 1.389159 0.000000 4 C 2.907553 2.508440 1.490719 0.000000 5 C 2.486547 2.874794 2.520199 1.523202 0.000000 6 C 1.393916 2.391223 2.713354 2.516520 1.491696 7 H 1.101627 2.178794 3.402018 4.003361 3.458592 8 H 2.167534 1.101373 2.168357 3.493659 3.971830 9 H 3.394759 2.160332 1.102750 2.207984 3.514793 10 H 3.787379 3.367504 2.146830 1.123913 2.176609 11 H 3.405667 3.864690 3.351890 2.179930 1.121190 12 H 2.165960 3.393168 3.806556 3.504202 2.215572 13 H 3.584149 3.070415 2.129997 1.125235 2.172161 14 H 2.905809 3.361841 3.182740 2.169194 1.126414 15 C 3.384739 2.926804 2.904626 3.918631 4.369197 16 C 3.043970 2.721227 2.210889 2.729778 3.163705 17 C 2.685683 3.046112 2.923733 3.044900 2.748023 18 C 2.840116 3.396972 3.786106 4.277119 3.885098 19 H 3.864874 3.339312 2.381177 2.621217 3.403852 20 H 3.376141 3.897036 3.617237 3.283832 2.696623 21 O 3.271960 3.333936 3.765863 4.672037 4.690040 22 O 4.267297 3.521041 3.473152 4.680835 5.371706 23 O 3.380746 4.242130 4.834231 5.237795 4.569716 6 7 8 9 10 6 C 0.000000 7 H 2.176593 0.000000 8 H 3.389573 2.511115 0.000000 9 H 3.807015 4.313159 2.497928 0.000000 10 H 3.216879 4.884873 4.295129 2.521724 0.000000 11 H 2.158016 4.315984 4.964824 4.248391 2.296529 12 H 1.103324 2.510866 4.301673 4.892453 4.083913 13 H 3.324853 4.620051 3.925303 2.559895 1.800040 14 H 2.113780 3.725853 4.386298 4.136780 2.963778 15 C 3.756074 3.897445 3.095758 3.073325 3.975297 16 C 2.916768 3.872221 3.368554 2.628160 2.619792 17 C 2.131682 3.381571 3.853441 3.694810 3.091702 18 C 2.766059 3.055715 3.895463 4.510387 4.493026 19 H 3.605850 4.800907 3.994890 2.485880 2.109339 20 H 2.389890 4.078649 4.811965 4.417300 3.146744 21 O 3.671132 3.429289 3.467807 4.203358 4.876668 22 O 4.840292 4.702938 3.348277 3.269204 4.708905 23 O 3.271365 3.246508 4.679561 5.633289 5.528567 11 12 13 14 15 11 H 0.000000 12 H 2.482749 0.000000 13 H 2.833262 4.279304 0.000000 14 H 1.805627 2.630276 2.271563 0.000000 15 C 4.792884 4.430961 4.887427 5.351257 0.000000 16 C 3.432410 3.659535 3.794499 4.233362 1.486594 17 C 2.837253 2.528075 4.160659 3.810706 2.330590 18 C 4.115515 2.873383 5.346929 4.806189 2.280074 19 H 3.523405 4.398742 3.576485 4.457664 2.254180 20 H 2.352141 2.483359 4.357391 3.732980 3.344717 21 O 5.086502 4.045172 5.687820 5.615559 1.411678 22 O 5.862304 5.580669 5.515382 6.301279 1.220431 23 O 4.739884 2.976361 6.269564 5.353479 3.409034 16 17 18 19 20 16 C 0.000000 17 C 1.406923 0.000000 18 C 2.327347 1.490824 0.000000 19 H 1.092984 2.243708 3.364764 0.000000 20 H 2.232205 1.094235 2.252095 2.711354 0.000000 21 O 2.357634 2.360427 1.406868 3.357510 3.340290 22 O 2.505788 3.539932 3.404595 2.936727 4.531318 23 O 3.535347 2.503189 1.220411 4.555308 2.936321 21 22 23 21 O 0.000000 22 O 2.232557 0.000000 23 O 2.234545 4.437260 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822747 0.683201 1.420118 2 6 0 -0.846878 -0.714517 1.439545 3 6 0 -1.319957 -1.386274 0.319411 4 6 0 -2.375599 -0.789804 -0.547818 5 6 0 -2.437000 0.730201 -0.470622 6 6 0 -1.291446 1.326580 0.275833 7 1 0 -0.347118 1.251167 2.235454 8 1 0 -0.327159 -1.259858 2.242987 9 1 0 -1.193456 -2.479025 0.242286 10 1 0 -2.212799 -1.108828 -1.613135 11 1 0 -2.505192 1.166264 -1.501286 12 1 0 -1.137449 2.412315 0.154214 13 1 0 -3.368894 -1.218037 -0.237758 14 1 0 -3.374951 1.031837 0.075337 15 6 0 1.517412 -1.113387 -0.238912 16 6 0 0.312038 -0.735156 -1.022479 17 6 0 0.250332 0.670280 -1.041838 18 6 0 1.417867 1.164437 -0.257475 19 1 0 -0.131583 -1.426347 -1.743638 20 1 0 -0.180440 1.282866 -1.839664 21 8 0 2.154549 0.062283 0.213515 22 8 0 2.056016 -2.163582 0.071647 23 8 0 1.833798 2.268083 0.056167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602529 0.8581191 0.6510695 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7159139286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.505172966547E-01 A.U. after 14 cycles Convg = 0.6695D-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 0.001821013 0.002512401 -0.003617789 2 6 -0.000721322 -0.002084298 0.002471512 3 6 -0.000554949 -0.000569248 -0.002956638 4 6 -0.000188521 0.000431926 0.000859213 5 6 -0.001275993 -0.001182006 0.000944859 6 6 -0.000357229 0.002240139 -0.004016479 7 1 0.000027118 -0.001036229 0.002604261 8 1 0.000621830 -0.000268102 -0.001393081 9 1 -0.000000552 0.000468651 0.001246766 10 1 0.000729165 -0.000165493 -0.001012794 11 1 -0.000256038 -0.000189207 0.000358456 12 1 0.000169738 -0.000308343 -0.000193149 13 1 -0.000615822 0.000175582 -0.000300312 14 1 0.000705927 0.000300409 0.000285434 15 6 -0.000632449 0.001277209 -0.000452038 16 6 0.001123543 0.000413005 -0.001509020 17 6 0.000614441 -0.002409409 0.004862983 18 6 -0.000745046 -0.000026666 -0.000786127 19 1 -0.001182137 0.000815654 0.002533152 20 1 0.000086477 -0.000252208 -0.001287407 21 8 0.000097222 -0.000666723 0.000457401 22 8 0.000739981 -0.000247805 -0.000289706 23 8 -0.000206397 0.000770761 0.001190502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004862983 RMS 0.001398575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002962633 RMS 0.000900040 Search for a saddle point. Step number 18 out of a maximum of 129 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 --- -0.27903 -0.00074 0.00786 0.01290 0.01813 Eigenvalues --- 0.01879 0.02331 0.02484 0.02891 0.03128 Eigenvalues --- 0.03703 0.04026 0.04143 0.04364 0.04625 Eigenvalues --- 0.05191 0.05633 0.06154 0.07627 0.08130 Eigenvalues --- 0.08882 0.08985 0.09059 0.09556 0.10543 Eigenvalues --- 0.10984 0.11407 0.12394 0.13786 0.14961 Eigenvalues --- 0.17335 0.18403 0.19567 0.22536 0.25305 Eigenvalues --- 0.26882 0.29304 0.31606 0.31754 0.32246 Eigenvalues --- 0.33167 0.34372 0.34965 0.35512 0.36705 Eigenvalues --- 0.37101 0.38342 0.39458 0.40719 0.41653 Eigenvalues --- 0.43909 0.46622 0.48377 0.52556 0.60033 Eigenvalues --- 0.68296 0.75738 0.88974 1.16640 1.18972 Eigenvalues --- 1.38603 2.24090 6.81806 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D7 1 -0.25372 -0.24067 -0.24004 0.22401 -0.21342 D13 D31 R2 D9 D48 1 -0.20850 0.20767 -0.19062 0.18789 -0.17942 RFO step: Lambda0=1.168120822D-04 Lambda=-2.71088256D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07843369 RMS(Int)= 0.01212344 Iteration 2 RMS(Cart)= 0.01647432 RMS(Int)= 0.00120209 Iteration 3 RMS(Cart)= 0.00020856 RMS(Int)= 0.00118609 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00118609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64195 0.00221 0.00000 0.00188 0.00320 2.64516 R2 2.63412 -0.00143 0.00000 -0.00502 -0.00432 2.62980 R3 2.08177 -0.00202 0.00000 -0.01423 -0.01431 2.06747 R4 2.62513 -0.00086 0.00000 0.00711 0.00756 2.63269 R5 2.08129 -0.00011 0.00000 -0.00285 -0.00285 2.07844 R6 2.81705 -0.00018 0.00000 0.00012 -0.00057 2.81648 R7 2.08389 -0.00034 0.00000 -0.00290 -0.00290 2.08100 R8 2.87843 -0.00004 0.00000 0.00350 0.00217 2.88061 R9 2.12389 0.00110 0.00000 -0.00529 -0.00547 2.11842 R10 2.12639 -0.00008 0.00000 -0.00182 -0.00182 2.12457 R11 2.81890 -0.00120 0.00000 0.00117 0.00080 2.81970 R12 2.11874 -0.00003 0.00000 0.00418 0.00418 2.12292 R13 2.12861 -0.00001 0.00000 -0.00344 -0.00344 2.12517 R14 2.08498 -0.00035 0.00000 -0.00403 -0.00403 2.08095 R15 5.77446 0.00258 0.00000 0.05059 0.05080 5.82527 R16 3.98607 0.00200 0.00000 0.23358 0.23343 4.21951 R17 2.80926 -0.00043 0.00000 0.00994 0.01028 2.81953 R18 2.66769 -0.00045 0.00000 -0.01481 -0.01486 2.65282 R19 2.30628 -0.00016 0.00000 0.00156 0.00156 2.30784 R20 2.65870 -0.00194 0.00000 0.00286 0.00313 2.66183 R21 2.06544 -0.00106 0.00000 -0.01359 -0.01351 2.05194 R22 2.81725 0.00115 0.00000 -0.00890 -0.00909 2.80816 R23 2.06780 -0.00040 0.00000 -0.00399 -0.00399 2.06381 R24 2.65859 0.00014 0.00000 0.01369 0.01331 2.67191 R25 2.30624 0.00088 0.00000 0.00030 0.00030 2.30655 A1 2.05675 0.00069 0.00000 0.01098 0.00953 2.06629 A2 2.10902 0.00001 0.00000 -0.04136 -0.04102 2.06800 A3 2.11155 -0.00086 0.00000 0.02474 0.02455 2.13610 A4 2.06931 -0.00072 0.00000 -0.01806 -0.01941 2.04990 A5 2.09095 0.00089 0.00000 0.02481 0.02549 2.11645 A6 2.10538 -0.00012 0.00000 -0.00373 -0.00309 2.10229 A7 2.11386 0.00024 0.00000 -0.01136 -0.01550 2.09836 A8 2.09038 0.00014 0.00000 -0.00870 -0.00715 2.08323 A9 2.02310 -0.00001 0.00000 0.00668 0.00829 2.03140 A10 1.98051 0.00038 0.00000 -0.00222 -0.00719 1.97332 A11 1.91269 -0.00041 0.00000 0.01900 0.02074 1.93343 A12 1.88865 0.00008 0.00000 -0.02548 -0.02429 1.86437 A13 1.91466 0.00038 0.00000 -0.02712 -0.02554 1.88913 A14 1.90734 -0.00069 0.00000 0.01807 0.01938 1.92672 A15 1.85566 0.00025 0.00000 0.01940 0.01900 1.87466 A16 1.97509 0.00025 0.00000 0.01252 0.00631 1.98139 A17 1.92194 0.00004 0.00000 -0.01198 -0.01020 1.91175 A18 1.90218 -0.00017 0.00000 0.00577 0.00671 1.90889 A19 1.92967 -0.00029 0.00000 -0.02841 -0.02684 1.90282 A20 1.86488 0.00023 0.00000 0.02869 0.03061 1.89549 A21 1.86582 -0.00008 0.00000 -0.00579 -0.00631 1.85950 A22 2.07656 0.00031 0.00000 0.03400 0.03105 2.10762 A23 2.09181 0.00003 0.00000 0.00947 0.00991 2.10172 A24 2.03248 0.00024 0.00000 -0.01744 -0.01705 2.01543 A25 1.81759 0.00102 0.00000 -0.06310 -0.06476 1.75283 A26 1.89968 0.00074 0.00000 0.01174 0.01210 1.91179 A27 2.36158 -0.00130 0.00000 -0.03933 -0.03992 2.32165 A28 2.02185 0.00056 0.00000 0.02706 0.02638 2.04823 A29 1.87232 -0.00016 0.00000 -0.01424 -0.01510 1.85722 A30 2.11295 0.00017 0.00000 -0.02048 -0.02260 2.09035 A31 2.22036 -0.00007 0.00000 -0.00525 -0.00752 2.21284 A32 1.86453 0.00041 0.00000 0.00972 0.01028 1.87481 A33 2.19757 -0.00038 0.00000 -0.00242 -0.00267 2.19491 A34 2.10174 0.00047 0.00000 -0.00265 -0.00292 2.09882 A35 1.90344 -0.00048 0.00000 -0.00240 -0.00270 1.90074 A36 2.34882 0.00031 0.00000 0.00853 0.00841 2.35722 A37 2.03081 0.00019 0.00000 -0.00563 -0.00574 2.02506 A38 1.83843 0.00013 0.00000 -0.01832 -0.01941 1.81903 A39 1.88474 -0.00051 0.00000 -0.00493 -0.00494 1.87980 D1 0.01196 0.00034 0.00000 0.03115 0.03113 0.04309 D2 2.95473 0.00057 0.00000 0.04753 0.04824 3.00297 D3 -3.01457 0.00203 0.00000 0.08443 0.08313 -2.93144 D4 -0.07180 0.00227 0.00000 0.10081 0.10025 0.02844 D5 0.61391 -0.00132 0.00000 -0.06942 -0.07039 0.54352 D6 -2.96722 0.00022 0.00000 -0.00800 -0.00760 -2.97482 D7 -2.64291 -0.00296 0.00000 -0.12736 -0.12912 -2.77203 D8 0.05913 -0.00141 0.00000 -0.06594 -0.06632 -0.00719 D9 -0.54509 0.00102 0.00000 -0.08698 -0.08617 -0.63126 D10 2.96364 -0.00016 0.00000 -0.04602 -0.04556 2.91807 D11 2.79702 0.00067 0.00000 -0.10684 -0.10653 2.69050 D12 0.02257 -0.00051 0.00000 -0.06588 -0.06593 -0.04336 D13 0.42460 -0.00093 0.00000 0.17766 0.17751 0.60212 D14 2.57141 -0.00048 0.00000 0.15508 0.15466 2.72607 D15 -1.69526 -0.00036 0.00000 0.17425 0.17461 -1.52065 D16 -3.07073 0.00023 0.00000 0.13529 0.13517 -2.93556 D17 -0.92392 0.00068 0.00000 0.11272 0.11231 -0.81161 D18 1.09259 0.00081 0.00000 0.13189 0.13227 1.22486 D19 0.16627 0.00013 0.00000 -0.20119 -0.20028 -0.03401 D20 2.33578 -0.00004 0.00000 -0.23849 -0.23841 2.09738 D21 -1.90590 -0.00021 0.00000 -0.24896 -0.24796 -2.15386 D22 -1.97944 0.00012 0.00000 -0.20399 -0.20324 -2.18269 D23 0.19006 -0.00005 0.00000 -0.24129 -0.24137 -0.05131 D24 2.23156 -0.00022 0.00000 -0.25176 -0.25092 1.98064 D25 2.27565 -0.00001 0.00000 -0.22231 -0.22238 2.05327 D26 -1.83803 -0.00018 0.00000 -0.25961 -0.26051 -2.09854 D27 0.20347 -0.00034 0.00000 -0.27008 -0.27006 -0.06659 D28 -0.49286 0.00096 0.00000 -0.08688 -0.08465 -0.57751 D29 1.69242 0.00141 0.00000 -0.09526 -0.09728 1.59515 D30 -2.53028 0.00093 0.00000 -0.07714 -0.07735 -2.60763 D31 -0.68446 0.00111 0.00000 0.16165 0.16185 -0.52261 D32 2.88202 -0.00033 0.00000 0.09616 0.09605 2.97807 D33 -2.84976 0.00110 0.00000 0.19000 0.19081 -2.65894 D34 0.71673 -0.00034 0.00000 0.12452 0.12501 0.84174 D35 1.40917 0.00121 0.00000 0.19545 0.19555 1.60472 D36 -1.30753 -0.00023 0.00000 0.12996 0.12974 -1.17779 D37 -0.52181 0.00016 0.00000 0.14580 0.14664 -0.37517 D38 0.01105 0.00042 0.00000 0.01363 0.01341 0.02447 D39 2.76762 0.00027 0.00000 -0.08117 -0.08020 2.68742 D40 -3.11589 0.00010 0.00000 0.06233 0.06127 -3.05461 D41 -0.35932 -0.00006 0.00000 -0.03247 -0.03234 -0.39166 D42 -0.01018 0.00010 0.00000 -0.00140 -0.00116 -0.01135 D43 3.11996 0.00034 0.00000 -0.04007 -0.04116 3.07880 D44 -0.00733 -0.00073 0.00000 -0.01948 -0.01948 -0.02682 D45 2.62317 0.00044 0.00000 -0.01048 -0.01033 2.61284 D46 -2.73304 -0.00063 0.00000 0.08752 0.08731 -2.64573 D47 -0.10254 0.00054 0.00000 0.09652 0.09646 -0.00608 D48 2.51518 -0.00268 0.00000 -0.03950 -0.03991 2.47527 D49 -1.09358 -0.00287 0.00000 -0.15772 -0.15710 -1.25068 D50 0.00131 0.00082 0.00000 0.01941 0.01971 0.02102 D51 -3.12254 -0.00037 0.00000 -0.01823 -0.01829 -3.14083 D52 -2.66296 0.00002 0.00000 0.01121 0.01138 -2.65158 D53 0.49638 -0.00117 0.00000 -0.02643 -0.02663 0.46975 D54 0.00562 -0.00056 0.00000 -0.01083 -0.01111 -0.00549 D55 3.13311 0.00039 0.00000 0.01925 0.01892 -3.13116 Item Value Threshold Converged? Maximum Force 0.002963 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.387255 0.001800 NO RMS Displacement 0.088116 0.001200 NO Predicted change in Energy=-2.696337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107513 0.679367 -1.427649 2 6 0 -1.089064 -0.719192 -1.482506 3 6 0 0.041923 -1.366379 -0.989649 4 6 0 1.392331 -0.764073 -1.176658 5 6 0 1.379723 0.759201 -1.120757 6 6 0 0.016416 1.337183 -0.937047 7 1 0 -2.052291 1.196696 -1.619286 8 1 0 -1.992273 -1.292369 -1.738210 9 1 0 0.010357 -2.453830 -0.818976 10 1 0 2.105914 -1.137884 -0.397075 11 1 0 2.041960 1.109879 -0.283800 12 1 0 -0.015844 2.418535 -0.731481 13 1 0 1.770230 -1.116336 -2.175202 14 1 0 1.818969 1.170977 -2.070603 15 6 0 -1.509874 -1.185690 1.429070 16 6 0 -0.123345 -0.745765 1.097162 17 6 0 -0.137852 0.662636 1.114369 18 6 0 -1.528767 1.089520 1.416642 19 1 0 0.717895 -1.390309 1.333641 20 1 0 0.704539 1.306401 1.376422 21 8 0 -2.329956 -0.060071 1.605545 22 8 0 -2.012900 -2.282001 1.620194 23 8 0 -2.093691 2.163516 1.547751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399756 0.000000 3 C 2.387075 1.393158 0.000000 4 C 2.897540 2.500575 1.490419 0.000000 5 C 2.507369 2.900244 2.514953 1.524351 0.000000 6 C 1.391628 2.397559 2.704194 2.523061 1.492119 7 H 1.094056 2.148753 3.369203 3.988227 3.495518 8 H 2.183344 1.099865 2.168819 3.471308 3.995064 9 H 3.381869 2.158232 1.101215 2.212028 3.505682 10 H 3.832831 3.400197 2.159493 1.121019 2.156386 11 H 3.378300 3.819123 3.260402 2.175065 1.123401 12 H 2.168201 3.400172 3.794149 3.508580 2.202846 13 H 3.473442 2.968689 2.110712 1.124272 2.186777 14 H 3.036341 3.517848 3.280935 2.173839 1.124591 15 C 3.435283 2.978586 2.879396 3.923057 4.316710 16 C 3.061741 2.754633 2.183404 2.732740 3.072995 17 C 2.720731 3.091603 2.928500 3.102542 2.703358 18 C 2.904422 3.445263 3.780046 4.323636 3.873863 19 H 3.903895 3.412650 2.419749 2.673693 3.329035 20 H 3.396987 3.936180 3.630580 3.358294 2.644089 21 O 3.352820 3.392685 3.750637 4.700180 4.676071 22 O 4.344971 3.594800 3.445568 4.660696 5.317105 23 O 3.468177 4.301365 4.843491 5.305236 4.599743 6 7 8 9 10 6 C 0.000000 7 H 2.182827 0.000000 8 H 3.404590 2.492626 0.000000 9 H 3.792856 4.268647 2.490885 0.000000 10 H 3.283828 4.922878 4.314816 2.510194 0.000000 11 H 2.140380 4.307429 4.915398 4.136888 2.251524 12 H 1.101190 2.535390 4.323260 4.873221 4.154732 13 H 3.260162 4.502314 3.791884 2.593337 1.809664 14 H 2.135830 3.897563 4.550178 4.239915 2.865986 15 C 3.780603 3.906718 3.205580 2.995495 4.051051 16 C 2.914826 3.856563 3.439622 2.570398 2.712212 17 C 2.164975 3.379817 3.924045 3.670443 3.249742 18 C 2.826443 3.082600 3.980115 4.463432 4.632689 19 H 3.617639 4.804820 4.097666 2.503088 2.232867 20 H 2.413835 4.072642 4.871071 4.409195 3.329215 21 O 3.731294 3.472189 3.579564 4.133454 4.984888 22 O 4.874023 4.753642 3.501239 3.173743 4.726839 23 O 3.362974 3.311583 4.769797 5.598955 5.684916 11 12 13 14 15 11 H 0.000000 12 H 2.479426 0.000000 13 H 2.933816 4.215413 0.000000 14 H 1.801700 2.591560 2.290223 0.000000 15 C 4.562793 4.459882 4.873877 5.374271 0.000000 16 C 3.168440 3.656267 3.798858 4.181055 1.492033 17 C 2.628018 2.550535 4.198429 3.772480 2.323315 18 C 3.954998 2.944427 5.352620 4.834754 2.275322 19 H 3.258865 4.394359 3.673480 4.400162 2.239181 20 H 2.140946 2.489789 4.429379 3.625228 3.334204 21 O 4.904289 4.118288 5.676379 5.678303 1.403814 22 O 5.618890 5.622602 5.484149 6.342575 1.221254 23 O 4.644172 3.094735 6.288696 5.420934 3.401780 16 17 18 19 20 16 C 0.000000 17 C 1.408581 0.000000 18 C 2.333571 1.486016 0.000000 19 H 1.085838 2.234942 3.347228 0.000000 20 H 2.230418 1.092121 2.244173 2.697082 0.000000 21 O 2.365959 2.359847 1.413912 3.336594 3.335851 22 O 2.490784 3.527400 3.412180 2.886948 4.507830 23 O 3.542486 2.503151 1.220572 4.536577 2.931568 21 22 23 21 O 0.000000 22 O 2.244484 0.000000 23 O 2.236851 4.446841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881221 0.719706 1.432782 2 6 0 -0.910008 -0.679008 1.478488 3 6 0 -1.323445 -1.350728 0.330118 4 6 0 -2.401181 -0.779439 -0.526306 5 6 0 -2.377778 0.743827 -0.578842 6 6 0 -1.313461 1.352809 0.271327 7 1 0 -0.376295 1.257923 2.240451 8 1 0 -0.461694 -1.232068 2.316844 9 1 0 -1.159845 -2.436883 0.251532 10 1 0 -2.323692 -1.167909 -1.575005 11 1 0 -2.235584 1.080922 -1.641000 12 1 0 -1.160783 2.434976 0.136329 13 1 0 -3.378315 -1.141922 -0.104638 14 1 0 -3.374952 1.143887 -0.246725 15 6 0 1.494162 -1.130723 -0.220892 16 6 0 0.289435 -0.722847 -1.000911 17 6 0 0.288104 0.685551 -1.023615 18 6 0 1.459783 1.144307 -0.233075 19 1 0 -0.109430 -1.385826 -1.762756 20 1 0 -0.114823 1.310568 -1.823448 21 8 0 2.168958 0.013459 0.233190 22 8 0 1.998194 -2.215041 0.027437 23 8 0 1.926482 2.231031 0.068618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2512636 0.8483798 0.6472052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8255590744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503411492680E-01 A.U. after 15 cycles Convg = 0.8931D-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 0.003319707 -0.003765144 -0.001057067 2 6 0.004877646 -0.000378665 0.005673548 3 6 -0.000709820 -0.002675756 -0.001442644 4 6 -0.002773341 0.003146417 0.002660605 5 6 -0.001048286 -0.000805033 -0.000908354 6 6 -0.000175516 0.000296940 -0.001595803 7 1 -0.002255480 0.005309567 -0.000909264 8 1 -0.000723635 0.001128435 0.000301672 9 1 0.000837291 -0.001030051 0.000199551 10 1 0.000376760 -0.003118794 -0.000487277 11 1 0.001449073 0.000298200 -0.001108716 12 1 -0.001191253 0.000994024 -0.000246492 13 1 0.001298351 0.001290124 -0.000309253 14 1 -0.001046367 0.000114021 -0.000351134 15 6 0.004304639 -0.005345165 0.001463737 16 6 -0.007297532 0.007027501 0.000462500 17 6 0.001681243 -0.003224386 0.000293534 18 6 -0.003342495 -0.000848922 0.001788875 19 1 0.004233534 -0.002377782 -0.000525683 20 1 0.000497202 0.001117629 -0.000745701 21 8 0.000127542 0.002036476 -0.001451067 22 8 -0.002911229 0.001871802 -0.001406012 23 8 0.000471968 -0.001061438 -0.000299553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007297532 RMS 0.002433533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006853501 RMS 0.001995633 Search for a saddle point. Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26248 -0.00233 0.00481 0.01463 0.01542 Eigenvalues --- 0.01879 0.02316 0.02479 0.02858 0.03168 Eigenvalues --- 0.03601 0.03896 0.04175 0.04382 0.04873 Eigenvalues --- 0.05203 0.05609 0.06123 0.07592 0.08109 Eigenvalues --- 0.08873 0.08999 0.09276 0.09492 0.10525 Eigenvalues --- 0.10971 0.11254 0.12399 0.13713 0.14870 Eigenvalues --- 0.17248 0.18278 0.19400 0.22106 0.25114 Eigenvalues --- 0.26914 0.29222 0.31618 0.31766 0.32194 Eigenvalues --- 0.33156 0.34356 0.34979 0.35494 0.36647 Eigenvalues --- 0.37118 0.38353 0.39482 0.40572 0.41643 Eigenvalues --- 0.43813 0.46489 0.48286 0.52496 0.59638 Eigenvalues --- 0.68306 0.75563 0.89047 1.16548 1.18971 Eigenvalues --- 1.38279 2.23588 6.71853 Eigenvectors required to have negative eigenvalues: R20 R1 D46 D5 D13 1 -0.25613 0.22721 -0.22110 -0.21641 -0.21386 R16 D9 D31 D7 R2 1 0.21081 0.20290 0.20204 -0.19919 -0.19632 RFO step: Lambda0=6.100590523D-05 Lambda=-3.38006494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.03056199 RMS(Int)= 0.00632946 Iteration 2 RMS(Cart)= 0.00986022 RMS(Int)= 0.00020936 Iteration 3 RMS(Cart)= 0.00001543 RMS(Int)= 0.00020912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64516 0.00165 0.00000 -0.00109 -0.00120 2.64395 R2 2.62980 -0.00308 0.00000 0.00310 0.00300 2.63280 R3 2.06747 0.00466 0.00000 0.00111 0.00111 2.06857 R4 2.63269 -0.00122 0.00000 -0.00001 -0.00002 2.63267 R5 2.07844 -0.00006 0.00000 0.00048 0.00048 2.07892 R6 2.81648 -0.00122 0.00000 0.00101 0.00111 2.81760 R7 2.08100 0.00102 0.00000 0.00139 0.00139 2.08239 R8 2.88061 0.00057 0.00000 0.00101 0.00113 2.88173 R9 2.11842 -0.00040 0.00000 0.00433 0.00434 2.12276 R10 2.12457 0.00031 0.00000 0.00255 0.00255 2.12712 R11 2.81970 -0.00139 0.00000 -0.00210 -0.00211 2.81758 R12 2.12292 0.00012 0.00000 -0.00253 -0.00253 2.12039 R13 2.12517 -0.00007 0.00000 0.00179 0.00179 2.12696 R14 2.08095 0.00097 0.00000 0.00140 0.00140 2.08235 R15 5.82527 -0.00013 0.00000 0.26950 0.26949 6.09476 R16 4.21951 0.00124 0.00000 0.07500 0.07500 4.29451 R17 2.81953 0.00047 0.00000 -0.00248 -0.00243 2.81710 R18 2.65282 0.00056 0.00000 0.00992 0.00993 2.66275 R19 2.30784 -0.00070 0.00000 -0.00109 -0.00109 2.30674 R20 2.66183 -0.00208 0.00000 -0.00050 -0.00048 2.66135 R21 2.05194 0.00587 0.00000 0.00826 0.00826 2.06019 R22 2.80816 0.00181 0.00000 0.00312 0.00309 2.81125 R23 2.06381 0.00086 0.00000 0.00185 0.00185 2.06566 R24 2.67191 -0.00231 0.00000 -0.01005 -0.01009 2.66182 R25 2.30655 -0.00118 0.00000 0.00010 0.00010 2.30664 A1 2.06629 -0.00016 0.00000 -0.01098 -0.01154 2.05474 A2 2.06800 0.00362 0.00000 0.02488 0.02514 2.09314 A3 2.13610 -0.00343 0.00000 -0.01122 -0.01103 2.12507 A4 2.04990 0.00312 0.00000 0.01397 0.01350 2.06340 A5 2.11645 -0.00257 0.00000 -0.01441 -0.01421 2.10224 A6 2.10229 -0.00025 0.00000 0.00269 0.00289 2.10517 A7 2.09836 -0.00315 0.00000 -0.02069 -0.02104 2.07733 A8 2.08323 0.00205 0.00000 0.02943 0.02947 2.11270 A9 2.03140 0.00125 0.00000 -0.01227 -0.01201 2.01938 A10 1.97332 0.00136 0.00000 0.00278 0.00251 1.97583 A11 1.93343 -0.00401 0.00000 0.01938 0.01945 1.95288 A12 1.86437 0.00250 0.00000 0.00999 0.01010 1.87446 A13 1.88913 0.00368 0.00000 -0.00295 -0.00308 1.88605 A14 1.92672 -0.00392 0.00000 -0.01687 -0.01683 1.90989 A15 1.87466 0.00018 0.00000 -0.01330 -0.01355 1.86112 A16 1.98139 0.00130 0.00000 -0.00176 -0.00229 1.97910 A17 1.91175 0.00030 0.00000 0.00400 0.00400 1.91575 A18 1.90889 -0.00089 0.00000 -0.00753 -0.00749 1.90140 A19 1.90282 0.00003 0.00000 0.01657 0.01669 1.91952 A20 1.89549 -0.00074 0.00000 -0.01722 -0.01717 1.87832 A21 1.85950 -0.00009 0.00000 0.00636 0.00640 1.86590 A22 2.10762 -0.00129 0.00000 -0.01077 -0.01125 2.09637 A23 2.10172 -0.00038 0.00000 -0.00619 -0.00602 2.09570 A24 2.01543 0.00166 0.00000 0.01367 0.01394 2.02937 A25 1.75283 -0.00314 0.00000 -0.05516 -0.05510 1.69773 A26 1.91179 -0.00110 0.00000 -0.00848 -0.00863 1.90315 A27 2.32165 0.00421 0.00000 0.03557 0.03524 2.35690 A28 2.04823 -0.00302 0.00000 -0.02486 -0.02521 2.02302 A29 1.85722 0.00122 0.00000 0.00854 0.00859 1.86581 A30 2.09035 -0.00132 0.00000 -0.01086 -0.01117 2.07918 A31 2.21284 0.00049 0.00000 0.01274 0.01280 2.22565 A32 1.87481 -0.00098 0.00000 -0.00647 -0.00655 1.86827 A33 2.19491 0.00094 0.00000 0.00239 0.00210 2.19700 A34 2.09882 0.00014 0.00000 -0.01138 -0.01149 2.08734 A35 1.90074 0.00047 0.00000 0.00378 0.00375 1.90449 A36 2.35722 -0.00018 0.00000 -0.00500 -0.00505 2.35217 A37 2.02506 -0.00028 0.00000 0.00151 0.00146 2.02652 A38 1.81903 0.00685 0.00000 0.02013 0.02017 1.83919 A39 1.87980 0.00041 0.00000 0.00309 0.00317 1.88297 D1 0.04309 -0.00138 0.00000 -0.05657 -0.05649 -0.01341 D2 3.00297 0.00045 0.00000 -0.04227 -0.04212 2.96086 D3 -2.93144 -0.00126 0.00000 -0.07275 -0.07300 -3.00444 D4 0.02844 0.00057 0.00000 -0.05846 -0.05862 -0.03018 D5 0.54352 -0.00020 0.00000 0.06255 0.06228 0.60580 D6 -2.97482 0.00013 0.00000 0.05526 0.05515 -2.91967 D7 -2.77203 0.00040 0.00000 0.08304 0.08276 -2.68928 D8 -0.00719 0.00073 0.00000 0.07576 0.07562 0.06844 D9 -0.63126 0.00280 0.00000 0.01006 0.01022 -0.62103 D10 2.91807 0.00208 0.00000 0.02256 0.02292 2.94099 D11 2.69050 0.00125 0.00000 -0.00223 -0.00231 2.68818 D12 -0.04336 0.00053 0.00000 0.01027 0.01038 -0.03298 D13 0.60212 -0.00198 0.00000 0.03679 0.03675 0.63886 D14 2.72607 0.00082 0.00000 0.04916 0.04911 2.77518 D15 -1.52065 0.00036 0.00000 0.04930 0.04932 -1.47133 D16 -2.93556 -0.00106 0.00000 0.03415 0.03429 -2.90127 D17 -0.81161 0.00174 0.00000 0.04653 0.04665 -0.76496 D18 1.22486 0.00128 0.00000 0.04667 0.04686 1.27172 D19 -0.03401 -0.00096 0.00000 -0.03750 -0.03746 -0.07147 D20 2.09738 0.00020 0.00000 -0.01437 -0.01442 2.08296 D21 -2.15386 -0.00024 0.00000 -0.00873 -0.00874 -2.16261 D22 -2.18269 0.00058 0.00000 -0.06198 -0.06187 -2.24456 D23 -0.05131 0.00173 0.00000 -0.03885 -0.03883 -0.09013 D24 1.98064 0.00129 0.00000 -0.03321 -0.03315 1.94749 D25 2.05327 0.00040 0.00000 -0.03471 -0.03471 2.01856 D26 -2.09854 0.00156 0.00000 -0.01158 -0.01167 -2.11020 D27 -0.06659 0.00112 0.00000 -0.00594 -0.00599 -0.07258 D28 -0.57751 0.00492 0.00000 0.00473 0.00477 -0.57274 D29 1.59515 0.00651 0.00000 0.01899 0.01885 1.61400 D30 -2.60763 0.00397 0.00000 -0.00995 -0.00984 -2.61747 D31 -0.52261 0.00119 0.00000 -0.01203 -0.01217 -0.53479 D32 2.97807 0.00125 0.00000 -0.00131 -0.00145 2.97662 D33 -2.65894 -0.00011 0.00000 -0.02815 -0.02820 -2.68715 D34 0.84174 -0.00005 0.00000 -0.01743 -0.01748 0.82426 D35 1.60472 0.00039 0.00000 -0.03527 -0.03526 1.56945 D36 -1.17779 0.00045 0.00000 -0.02455 -0.02454 -1.20233 D37 -0.37517 0.00423 0.00000 -0.01583 -0.01586 -0.39103 D38 0.02447 0.00011 0.00000 -0.01394 -0.01402 0.01044 D39 2.68742 0.00104 0.00000 0.00919 0.00910 2.69652 D40 -3.05461 -0.00159 0.00000 -0.05850 -0.05898 -3.11359 D41 -0.39166 -0.00067 0.00000 -0.03537 -0.03585 -0.42751 D42 -0.01135 -0.00047 0.00000 0.00706 0.00721 -0.00413 D43 3.07880 0.00121 0.00000 0.04609 0.04487 3.12366 D44 -0.02682 0.00030 0.00000 0.01476 0.01472 -0.01210 D45 2.61284 0.00044 0.00000 -0.02031 -0.02029 2.59255 D46 -2.64573 -0.00008 0.00000 -0.00186 -0.00215 -2.64788 D47 -0.00608 0.00006 0.00000 -0.03693 -0.03716 -0.04323 D48 2.47527 -0.00377 0.00000 0.01266 0.01262 2.48789 D49 -1.25068 -0.00259 0.00000 0.03751 0.03755 -1.21313 D50 0.02102 -0.00061 0.00000 -0.01119 -0.01099 0.01003 D51 -3.14083 0.00034 0.00000 0.00776 0.00783 -3.13300 D52 -2.65158 -0.00104 0.00000 0.01695 0.01686 -2.63472 D53 0.46975 -0.00009 0.00000 0.03590 0.03568 0.50543 D54 -0.00549 0.00067 0.00000 0.00226 0.00205 -0.00344 D55 -3.13116 -0.00007 0.00000 -0.01254 -0.01273 3.13929 Item Value Threshold Converged? Maximum Force 0.006854 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.227909 0.001800 NO RMS Displacement 0.032976 0.001200 NO Predicted change in Energy=-1.330536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093682 0.681008 -1.468502 2 6 0 -1.081192 -0.718056 -1.470229 3 6 0 0.041427 -1.367540 -0.961542 4 6 0 1.387052 -0.763055 -1.178333 5 6 0 1.379189 0.760426 -1.111937 6 6 0 0.015509 1.338513 -0.940834 7 1 0 -2.007353 1.219336 -1.739891 8 1 0 -1.992526 -1.283425 -1.715359 9 1 0 0.030572 -2.451855 -0.765481 10 1 0 2.140277 -1.140185 -0.435191 11 1 0 2.049672 1.107503 -0.281871 12 1 0 -0.033162 2.418166 -0.725809 13 1 0 1.744019 -1.091728 -2.193998 14 1 0 1.805178 1.170088 -2.069823 15 6 0 -1.508375 -1.197964 1.451739 16 6 0 -0.131387 -0.748812 1.098908 17 6 0 -0.145379 0.659421 1.106876 18 6 0 -1.531293 1.079791 1.446934 19 1 0 0.712109 -1.405662 1.312482 20 1 0 0.695064 1.306961 1.369953 21 8 0 -2.324182 -0.066450 1.650751 22 8 0 -2.049227 -2.280414 1.612450 23 8 0 -2.095424 2.153947 1.580604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399121 0.000000 3 C 2.396253 1.393150 0.000000 4 C 2.885057 2.485851 1.491008 0.000000 5 C 2.499708 2.892708 2.518028 1.524947 0.000000 6 C 1.393216 2.390081 2.706257 2.520739 1.491001 7 H 1.094643 2.164250 3.390465 3.970793 3.474707 8 H 2.174363 1.100118 2.170779 3.461319 3.988723 9 H 3.401914 2.176867 1.101951 2.205115 3.501079 10 H 3.852658 3.409892 2.175754 1.123315 2.156285 11 H 3.386837 3.814075 3.258962 2.177543 1.122060 12 H 2.166568 3.389457 3.793772 3.513111 2.211772 13 H 3.423666 2.940288 2.119868 1.125624 2.175875 14 H 3.000696 3.500820 3.283087 2.169476 1.125538 15 C 3.497186 2.991771 2.873076 3.935723 4.329636 16 C 3.092247 2.739259 2.158273 2.737094 3.073675 17 C 2.744507 3.068332 2.902038 3.097413 2.694002 18 C 2.974946 3.456109 3.776723 4.336456 3.888538 19 H 3.917774 3.381156 2.371172 2.659446 3.318847 20 H 3.412955 3.914386 3.607779 3.355231 2.631826 21 O 3.435486 3.422006 3.756729 4.718287 4.693733 22 O 4.378966 3.589006 3.439420 4.679622 5.331325 23 O 3.531300 4.310991 4.840404 5.314910 4.611357 6 7 8 9 10 6 C 0.000000 7 H 2.178225 0.000000 8 H 3.392146 2.502925 0.000000 9 H 3.794452 4.310482 2.521988 0.000000 10 H 3.303674 4.946960 4.328904 2.506078 0.000000 11 H 2.150678 4.312513 4.910274 4.120640 2.254732 12 H 1.101932 2.522496 4.303498 4.870600 4.179732 13 H 3.234848 4.429449 3.771951 2.612759 1.803544 14 H 2.122711 3.827097 4.535188 4.238987 2.849856 15 C 3.805304 4.034701 3.205030 2.976014 4.108102 16 C 2.922166 3.930856 3.416102 2.530323 2.768952 17 C 2.163370 3.447395 3.892508 3.635481 3.292534 18 C 2.856742 3.225207 3.974623 4.450475 4.685203 19 H 3.618451 4.858299 4.061751 2.424241 2.272555 20 H 2.408844 4.120906 4.842767 4.373823 3.366855 21 O 3.763560 3.640065 3.594679 4.131972 5.043358 22 O 4.886617 4.846461 3.474408 3.163781 4.800511 23 O 3.388011 3.450643 4.763348 5.589041 5.732007 11 12 13 14 15 11 H 0.000000 12 H 2.500623 0.000000 13 H 2.930234 4.199204 0.000000 14 H 1.805676 2.596838 2.266048 0.000000 15 C 4.580423 4.471505 4.886794 5.384116 0.000000 16 C 3.179540 3.656362 3.804993 4.180110 1.490746 17 C 2.635839 2.542540 4.187138 3.762562 2.329499 18 C 3.976537 2.959131 5.357197 4.848482 2.277875 19 H 3.262980 4.396785 3.668624 4.389679 2.234520 20 H 2.145523 2.481392 4.422190 3.617063 3.337137 21 O 4.923798 4.131601 5.690655 5.694147 1.409067 22 O 5.645122 5.622154 5.503702 6.349924 1.220675 23 O 4.663226 3.105201 6.286760 5.432153 3.405369 16 17 18 19 20 16 C 0.000000 17 C 1.408325 0.000000 18 C 2.329088 1.487652 0.000000 19 H 1.090208 2.245469 3.350882 0.000000 20 H 2.232194 1.093098 2.239241 2.713286 0.000000 21 O 2.361884 2.360057 1.408575 3.335713 3.328807 22 O 2.507517 3.538767 3.403914 2.912069 4.523185 23 O 3.537722 2.502139 1.220623 4.541470 2.923796 21 22 23 21 O 0.000000 22 O 2.231300 0.000000 23 O 2.233252 4.434716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942277 0.710344 1.451614 2 6 0 -0.916938 -0.688521 1.460186 3 6 0 -1.300765 -1.361541 0.302348 4 6 0 -2.396652 -0.794231 -0.534489 5 6 0 -2.381265 0.729544 -0.592275 6 6 0 -1.335938 1.344350 0.275128 7 1 0 -0.526422 1.269278 2.295948 8 1 0 -0.455851 -1.232652 2.297790 9 1 0 -1.123490 -2.443158 0.188440 10 1 0 -2.363439 -1.183075 -1.587832 11 1 0 -2.246283 1.067649 -1.653634 12 1 0 -1.173319 2.427037 0.150231 13 1 0 -3.371855 -1.142352 -0.093105 14 1 0 -3.380352 1.118282 -0.249431 15 6 0 1.513026 -1.127410 -0.228999 16 6 0 0.300600 -0.717571 -0.993444 17 6 0 0.280600 0.690562 -1.005315 18 6 0 1.468007 1.150010 -0.235848 19 1 0 -0.106183 -1.393760 -1.745673 20 1 0 -0.120874 1.318845 -1.804654 21 8 0 2.188921 0.026754 0.214332 22 8 0 2.028104 -2.193844 0.066739 23 8 0 1.925186 2.239676 0.069991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547258 0.8406035 0.6428915 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3272805137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.506289084372E-01 A.U. after 15 cycles Convg = 0.3565D-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 0.003167417 -0.006921632 0.000873998 2 6 -0.001477813 0.001549541 0.001139511 3 6 0.003549906 -0.001406072 0.001901987 4 6 0.002009893 0.003819776 0.001964967 5 6 -0.001381965 -0.000532696 -0.002611432 6 6 0.000744378 0.001271055 0.003235037 7 1 -0.002746070 0.002862272 0.000358943 8 1 -0.000390012 0.000154305 -0.000049606 9 1 -0.001547090 -0.000392741 -0.001292203 10 1 -0.002402756 -0.003131393 -0.000271887 11 1 0.000788916 0.000619604 -0.000718605 12 1 0.000010083 0.000592410 -0.001054826 13 1 -0.000054189 0.000088153 0.000049170 14 1 0.000283292 0.000345374 0.000211518 15 6 -0.001603448 0.000431376 -0.001070706 16 6 -0.003006883 -0.001850953 -0.002565929 17 6 0.000766771 0.000830963 0.000833328 18 6 -0.002170182 0.000612512 -0.000772136 19 1 0.003049923 0.000644782 0.001214195 20 1 0.000618132 0.000327991 -0.000829606 21 8 0.000415061 -0.000079643 -0.000448698 22 8 0.001083009 -0.000014124 -0.000465654 23 8 0.000293625 0.000179139 0.000368634 ------------------------------------------------------------------- Cartesian Forces: Max 0.006921632 RMS 0.001749049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004646104 RMS 0.001232091 Search for a saddle point. Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26160 0.00263 0.00658 0.01452 0.01556 Eigenvalues --- 0.01892 0.02321 0.02519 0.02853 0.03171 Eigenvalues --- 0.03606 0.03896 0.04179 0.04432 0.04990 Eigenvalues --- 0.05249 0.05624 0.06128 0.07622 0.08112 Eigenvalues --- 0.08850 0.09032 0.09326 0.09531 0.10559 Eigenvalues --- 0.10974 0.11279 0.12411 0.13708 0.14871 Eigenvalues --- 0.17254 0.18347 0.19415 0.22055 0.25150 Eigenvalues --- 0.26912 0.29208 0.31619 0.31768 0.32177 Eigenvalues --- 0.33147 0.34356 0.34990 0.35480 0.36646 Eigenvalues --- 0.37120 0.38397 0.39474 0.40509 0.41642 Eigenvalues --- 0.43807 0.46405 0.48231 0.52484 0.59424 Eigenvalues --- 0.68252 0.75406 0.89018 1.16534 1.18972 Eigenvalues --- 1.38287 2.23673 6.66769 Eigenvectors required to have negative eigenvalues: R20 R1 D5 D46 D13 1 -0.25541 0.22614 -0.22481 -0.22200 -0.21752 D7 D31 R16 D9 R2 1 -0.21014 0.20300 0.20285 0.19760 -0.19592 RFO step: Lambda0=2.457700727D-05 Lambda=-1.14624204D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04085779 RMS(Int)= 0.00090924 Iteration 2 RMS(Cart)= 0.00144208 RMS(Int)= 0.00025890 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00025890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64395 -0.00205 0.00000 -0.00649 -0.00622 2.63774 R2 2.63280 0.00159 0.00000 0.00021 0.00044 2.63324 R3 2.06857 0.00465 0.00000 0.01141 0.01141 2.07999 R4 2.63267 0.00074 0.00000 0.00009 0.00011 2.63279 R5 2.07892 0.00025 0.00000 0.00157 0.00157 2.08049 R6 2.81760 0.00027 0.00000 0.00059 0.00030 2.81790 R7 2.08239 0.00017 0.00000 0.00028 0.00028 2.08266 R8 2.88173 0.00034 0.00000 0.00037 0.00010 2.88183 R9 2.12276 -0.00191 0.00000 -0.00230 -0.00229 2.12047 R10 2.12712 -0.00009 0.00000 0.00007 0.00007 2.12720 R11 2.81758 0.00007 0.00000 0.00032 0.00039 2.81798 R12 2.12039 0.00013 0.00000 0.00028 0.00028 2.12067 R13 2.12696 0.00005 0.00000 0.00068 0.00068 2.12764 R14 2.08235 0.00037 0.00000 0.00101 0.00101 2.08336 R15 6.09476 -0.00266 0.00000 -0.16991 -0.16992 5.92484 R16 4.29451 -0.00086 0.00000 -0.10908 -0.10907 4.18543 R17 2.81710 -0.00037 0.00000 -0.00210 -0.00210 2.81500 R18 2.66275 0.00006 0.00000 -0.00056 -0.00058 2.66218 R19 2.30674 -0.00053 0.00000 -0.00018 -0.00018 2.30656 R20 2.66135 0.00147 0.00000 0.00081 0.00082 2.66217 R21 2.06019 0.00313 0.00000 0.00315 0.00315 2.06334 R22 2.81125 0.00177 0.00000 0.00385 0.00386 2.81511 R23 2.06566 0.00047 0.00000 0.00040 0.00040 2.06605 R24 2.66182 0.00017 0.00000 0.00094 0.00094 2.66276 R25 2.30664 0.00006 0.00000 -0.00024 -0.00024 2.30641 A1 2.05474 0.00111 0.00000 0.00690 0.00675 2.06149 A2 2.09314 0.00021 0.00000 -0.00222 -0.00215 2.09099 A3 2.12507 -0.00124 0.00000 -0.00567 -0.00558 2.11949 A4 2.06340 0.00012 0.00000 0.00207 0.00172 2.06512 A5 2.10224 -0.00030 0.00000 -0.00348 -0.00325 2.09898 A6 2.10517 0.00033 0.00000 0.00103 0.00117 2.10635 A7 2.07733 -0.00058 0.00000 0.01607 0.01507 2.09240 A8 2.11270 -0.00164 0.00000 -0.01917 -0.01892 2.09378 A9 2.01938 0.00205 0.00000 0.01028 0.01082 2.03020 A10 1.97583 0.00094 0.00000 0.00510 0.00389 1.97972 A11 1.95288 -0.00364 0.00000 -0.02180 -0.02139 1.93149 A12 1.87446 0.00044 0.00000 -0.00125 -0.00097 1.87350 A13 1.88605 0.00343 0.00000 0.02050 0.02093 1.90698 A14 1.90989 -0.00148 0.00000 -0.00242 -0.00208 1.90781 A15 1.86112 0.00022 0.00000 -0.00059 -0.00092 1.86020 A16 1.97910 -0.00037 0.00000 0.00358 0.00239 1.98150 A17 1.91575 0.00087 0.00000 0.00326 0.00361 1.91936 A18 1.90140 -0.00023 0.00000 0.00106 0.00136 1.90276 A19 1.91952 -0.00029 0.00000 -0.00097 -0.00062 1.91890 A20 1.87832 0.00059 0.00000 -0.00197 -0.00160 1.87672 A21 1.86590 -0.00059 0.00000 -0.00561 -0.00577 1.86013 A22 2.09637 -0.00079 0.00000 -0.00859 -0.00917 2.08721 A23 2.09570 0.00036 0.00000 -0.00324 -0.00309 2.09262 A24 2.02937 0.00022 0.00000 0.00418 0.00434 2.03371 A25 1.69773 -0.00406 0.00000 0.05170 0.05175 1.74947 A26 1.90315 0.00031 0.00000 0.00011 0.00010 1.90325 A27 2.35690 -0.00135 0.00000 -0.00703 -0.00703 2.34986 A28 2.02302 0.00103 0.00000 0.00688 0.00688 2.02990 A29 1.86581 0.00013 0.00000 0.00152 0.00154 1.86735 A30 2.07918 0.00092 0.00000 0.01577 0.01579 2.09497 A31 2.22565 -0.00139 0.00000 -0.01285 -0.01291 2.21273 A32 1.86827 -0.00054 0.00000 -0.00133 -0.00136 1.86691 A33 2.19700 0.00003 0.00000 0.00007 -0.00003 2.19697 A34 2.08734 0.00027 0.00000 0.01101 0.01095 2.09829 A35 1.90449 -0.00025 0.00000 -0.00120 -0.00118 1.90331 A36 2.35217 -0.00017 0.00000 -0.00115 -0.00116 2.35101 A37 2.02652 0.00042 0.00000 0.00235 0.00234 2.02886 A38 1.83919 0.00278 0.00000 -0.01135 -0.01132 1.82788 A39 1.88297 0.00036 0.00000 0.00094 0.00094 1.88391 D1 -0.01341 -0.00071 0.00000 0.01625 0.01640 0.00299 D2 2.96086 0.00032 0.00000 0.01382 0.01412 2.97497 D3 -3.00444 -0.00120 0.00000 0.02396 0.02392 -2.98052 D4 -0.03018 -0.00016 0.00000 0.02153 0.02164 -0.00853 D5 0.60580 0.00022 0.00000 -0.00575 -0.00595 0.59984 D6 -2.91967 -0.00037 0.00000 -0.02766 -0.02777 -2.94745 D7 -2.68928 0.00085 0.00000 -0.01326 -0.01327 -2.70255 D8 0.06844 0.00026 0.00000 -0.03517 -0.03509 0.03335 D9 -0.62103 0.00115 0.00000 0.02804 0.02835 -0.59268 D10 2.94099 0.00111 0.00000 0.00597 0.00640 2.94739 D11 2.68818 0.00018 0.00000 0.03092 0.03108 2.71927 D12 -0.03298 0.00013 0.00000 0.00886 0.00913 -0.02385 D13 0.63886 -0.00067 0.00000 -0.08705 -0.08713 0.55174 D14 2.77518 0.00178 0.00000 -0.07280 -0.07302 2.70216 D15 -1.47133 0.00030 0.00000 -0.08633 -0.08628 -1.55761 D16 -2.90127 -0.00146 0.00000 -0.07322 -0.07302 -2.97429 D17 -0.76496 0.00099 0.00000 -0.05897 -0.05891 -0.82387 D18 1.27172 -0.00049 0.00000 -0.07249 -0.07217 1.19955 D19 -0.07147 0.00010 0.00000 0.09476 0.09486 0.02339 D20 2.08296 0.00011 0.00000 0.09852 0.09852 2.18148 D21 -2.16261 -0.00024 0.00000 0.09422 0.09440 -2.06820 D22 -2.24456 0.00160 0.00000 0.10408 0.10413 -2.14043 D23 -0.09013 0.00161 0.00000 0.10784 0.10778 0.01765 D24 1.94749 0.00125 0.00000 0.10353 0.10367 2.05116 D25 2.01856 0.00024 0.00000 0.09482 0.09472 2.11328 D26 -2.11020 0.00025 0.00000 0.09857 0.09838 -2.01182 D27 -0.07258 -0.00010 0.00000 0.09427 0.09426 0.02168 D28 -0.57274 0.00032 0.00000 0.01649 0.01711 -0.55564 D29 1.61400 0.00150 0.00000 0.02291 0.02231 1.63631 D30 -2.61747 0.00163 0.00000 0.03017 0.03016 -2.58731 D31 -0.53479 0.00044 0.00000 -0.05320 -0.05320 -0.58799 D32 2.97662 0.00097 0.00000 -0.03065 -0.03064 2.94597 D33 -2.68715 -0.00021 0.00000 -0.05930 -0.05918 -2.74632 D34 0.82426 0.00032 0.00000 -0.03675 -0.03662 0.78764 D35 1.56945 0.00032 0.00000 -0.05100 -0.05110 1.51835 D36 -1.20233 0.00085 0.00000 -0.02845 -0.02855 -1.23088 D37 -0.39103 -0.00132 0.00000 -0.02485 -0.02487 -0.41590 D38 0.01044 -0.00051 0.00000 -0.00342 -0.00343 0.00701 D39 2.69652 -0.00157 0.00000 0.00057 0.00065 2.69717 D40 -3.11359 0.00015 0.00000 -0.00002 -0.00006 -3.11365 D41 -0.42751 -0.00091 0.00000 0.00396 0.00402 -0.42350 D42 -0.00413 -0.00003 0.00000 0.00262 0.00264 -0.00149 D43 3.12366 -0.00058 0.00000 -0.00018 -0.00017 3.12350 D44 -0.01210 0.00082 0.00000 0.00277 0.00277 -0.00933 D45 2.59255 0.00041 0.00000 0.02450 0.02444 2.61699 D46 -2.64788 0.00115 0.00000 -0.01207 -0.01199 -2.65987 D47 -0.04323 0.00074 0.00000 0.00966 0.00968 -0.03355 D48 2.48789 -0.00244 0.00000 0.00867 0.00869 2.49657 D49 -1.21313 -0.00310 0.00000 0.02023 0.02020 -1.19293 D50 0.01003 -0.00087 0.00000 -0.00128 -0.00126 0.00877 D51 -3.13300 -0.00048 0.00000 -0.00368 -0.00366 -3.13666 D52 -2.63472 -0.00043 0.00000 -0.01770 -0.01774 -2.65247 D53 0.50543 -0.00004 0.00000 -0.02010 -0.02014 0.48529 D54 -0.00344 0.00054 0.00000 -0.00089 -0.00091 -0.00435 D55 3.13929 0.00023 0.00000 0.00101 0.00099 3.14029 Item Value Threshold Converged? Maximum Force 0.004646 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.153149 0.001800 NO RMS Displacement 0.040398 0.001200 NO Predicted change in Energy=-6.701740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100814 0.676139 -1.428447 2 6 0 -1.077594 -0.719186 -1.457936 3 6 0 0.054625 -1.371783 -0.974991 4 6 0 1.400263 -0.753958 -1.151426 5 6 0 1.373902 0.770755 -1.138214 6 6 0 0.013349 1.340818 -0.919972 7 1 0 -2.033791 1.212768 -1.658848 8 1 0 -1.990221 -1.284245 -1.702702 9 1 0 0.034741 -2.461770 -0.813274 10 1 0 2.110025 -1.118757 -0.362582 11 1 0 2.081417 1.159592 -0.358737 12 1 0 -0.039715 2.422009 -0.711057 13 1 0 1.806433 -1.110678 -2.138793 14 1 0 1.746606 1.152792 -2.129570 15 6 0 -1.526628 -1.195142 1.425727 16 6 0 -0.138126 -0.763105 1.102601 17 6 0 -0.132118 0.645592 1.114070 18 6 0 -1.520141 1.083647 1.431386 19 1 0 0.704270 -1.422269 1.321825 20 1 0 0.718665 1.280594 1.375340 21 8 0 -2.330654 -0.054105 1.615965 22 8 0 -2.077039 -2.274923 1.570434 23 8 0 -2.070570 2.165229 1.561098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395830 0.000000 3 C 2.394711 1.393211 0.000000 4 C 2.894357 2.496985 1.491167 0.000000 5 C 2.493473 2.886517 2.521429 1.524999 0.000000 6 C 1.393451 2.392317 2.713473 2.522933 1.491209 7 H 1.100682 2.164977 3.392498 3.989764 3.475457 8 H 2.170107 1.100950 2.172238 3.475701 3.982335 9 H 3.393287 2.165520 1.102098 2.212605 3.513995 10 H 3.829778 3.394167 2.159569 1.122102 2.171115 11 H 3.391843 3.836325 3.300835 2.180367 1.122210 12 H 2.165327 3.391479 3.804132 3.514859 2.215269 13 H 3.485598 2.989054 2.119303 1.125663 2.174404 14 H 2.970955 3.454200 3.251051 2.170810 1.125899 15 C 3.439377 2.956971 2.880106 3.924673 4.341846 16 C 3.066658 2.727797 2.173483 2.728986 3.108088 17 C 2.720973 3.061333 2.910129 3.072361 2.712295 18 C 2.918997 3.434274 3.781491 4.310043 3.882812 19 H 3.902005 3.375861 2.387458 2.654810 3.362968 20 H 3.396629 3.905524 3.605566 3.314894 2.647116 21 O 3.363659 3.385462 3.760170 4.697657 4.689310 22 O 4.319151 3.548272 3.440762 4.670491 5.340592 23 O 3.477815 4.291901 4.843413 5.284517 4.592954 6 7 8 9 10 6 C 0.000000 7 H 2.180164 0.000000 8 H 3.393805 2.497778 0.000000 9 H 3.804145 4.300704 2.505618 0.000000 10 H 3.279671 4.928237 4.316865 2.512690 0.000000 11 H 2.150519 4.316023 4.935262 4.184465 2.278532 12 H 1.102468 2.517322 4.303969 4.885417 4.156903 13 H 3.272691 4.513986 3.825557 2.592556 1.801988 14 H 2.121948 3.810063 4.481656 4.210484 2.900733 15 C 3.782186 3.945864 3.163846 3.009211 4.053286 16 C 2.922369 3.888858 3.401700 2.566305 2.706923 17 C 2.154489 3.409856 3.887290 3.660355 3.212574 18 C 2.818974 3.135292 3.956058 4.475058 4.609448 19 H 3.624593 4.829577 4.053036 2.467282 2.214835 20 H 2.401989 4.097183 4.836404 4.388972 3.273093 21 O 3.724397 3.523846 3.555655 4.158503 4.976721 22 O 4.862657 4.753327 3.420877 3.190077 4.754448 23 O 3.343364 3.358063 4.749496 5.610624 5.653537 11 12 13 14 15 11 H 0.000000 12 H 2.493397 0.000000 13 H 2.897989 4.233978 0.000000 14 H 1.802220 2.610371 2.264279 0.000000 15 C 4.663376 4.456517 4.880803 5.372802 0.000000 16 C 3.280037 3.666605 3.795887 4.203547 1.489632 17 C 2.707968 2.548584 4.174157 3.782599 2.330256 18 C 4.022627 2.927957 5.350452 4.832890 2.278806 19 H 3.374438 4.411870 3.645234 4.430523 2.244836 20 H 2.208791 2.496201 4.387545 3.654777 3.342626 21 O 4.983861 4.098118 5.685951 5.666541 1.408762 22 O 5.728032 5.605092 5.495015 6.329260 1.220581 23 O 4.683596 3.058267 6.281076 5.405266 3.406800 16 17 18 19 20 16 C 0.000000 17 C 1.408757 0.000000 18 C 2.329927 1.489695 0.000000 19 H 1.091874 2.240258 3.352555 0.000000 20 H 2.232753 1.093307 2.248150 2.703431 0.000000 21 O 2.360805 2.361151 1.409071 3.342028 3.337314 22 O 2.502767 3.538417 3.407266 2.919676 4.527220 23 O 3.538319 2.503343 1.220498 4.541710 2.932049 21 22 23 21 O 0.000000 22 O 2.235715 0.000000 23 O 2.235195 4.440166 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886662 0.689339 1.443770 2 6 0 -0.888673 -0.706480 1.448924 3 6 0 -1.311563 -1.371111 0.299809 4 6 0 -2.388864 -0.781189 -0.545763 5 6 0 -2.399647 0.743749 -0.537472 6 6 0 -1.312000 1.342338 0.288614 7 1 0 -0.417714 1.238822 2.274226 8 1 0 -0.416302 -1.258954 2.275803 9 1 0 -1.153911 -2.457552 0.202781 10 1 0 -2.305660 -1.145027 -1.603975 11 1 0 -2.340691 1.133181 -1.588293 12 1 0 -1.152326 2.427814 0.180533 13 1 0 -3.371766 -1.162527 -0.151298 14 1 0 -3.380867 1.101473 -0.116891 15 6 0 1.508218 -1.123534 -0.231748 16 6 0 0.300394 -0.722694 -1.006017 17 6 0 0.268806 0.685643 -1.019678 18 6 0 1.450098 1.154505 -0.242562 19 1 0 -0.110559 -1.393212 -1.763454 20 1 0 -0.150506 1.309459 -1.813624 21 8 0 2.174654 0.035176 0.213073 22 8 0 2.021949 -2.190365 0.064512 23 8 0 1.898354 2.248080 0.062030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550486 0.8494957 0.6468343 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9140102924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512872614713E-01 A.U. after 14 cycles Convg = 0.6026D-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 -0.000541515 -0.000067288 -0.000301618 2 6 0.000170468 -0.002001538 0.001071279 3 6 0.000212567 0.000032617 0.000677043 4 6 -0.000607412 0.001912646 0.000386631 5 6 -0.000337547 -0.000548785 -0.000608965 6 6 0.000242846 0.000138460 0.000271049 7 1 0.000503064 0.001003685 0.000743710 8 1 0.000188377 -0.000013446 0.000020549 9 1 0.000136988 -0.000047402 -0.000070797 10 1 -0.000441715 -0.001259730 -0.000019244 11 1 0.000344160 -0.000106422 -0.000214001 12 1 0.000305045 -0.000022858 -0.000248427 13 1 0.000187048 0.000299441 -0.000075703 14 1 0.000014200 0.000097427 0.000059103 15 6 0.000494157 -0.000077093 -0.000481812 16 6 -0.000906374 0.000172758 -0.001803531 17 6 -0.000539369 -0.000212404 0.000911209 18 6 -0.000283599 -0.000191055 0.000019093 19 1 0.000867030 0.000279941 0.000785313 20 1 0.000102594 0.000170954 -0.000575511 21 8 0.000030170 0.000092509 -0.000577692 22 8 -0.000116788 0.000362314 -0.000298799 23 8 -0.000024394 -0.000014733 0.000331120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001538 RMS 0.000586052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002670962 RMS 0.000686868 Search for a saddle point. Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 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 --- -0.26078 0.00283 0.00672 0.01387 0.01506 Eigenvalues --- 0.01885 0.02330 0.02505 0.02873 0.03174 Eigenvalues --- 0.03662 0.03902 0.04182 0.04453 0.05050 Eigenvalues --- 0.05258 0.05601 0.06148 0.07590 0.08114 Eigenvalues --- 0.08828 0.09024 0.09366 0.09554 0.10578 Eigenvalues --- 0.10987 0.11285 0.12412 0.13721 0.14873 Eigenvalues --- 0.17312 0.18450 0.19576 0.22079 0.25089 Eigenvalues --- 0.26927 0.29213 0.31621 0.31770 0.32199 Eigenvalues --- 0.33160 0.34350 0.35006 0.35501 0.36672 Eigenvalues --- 0.37121 0.38405 0.39477 0.40627 0.41668 Eigenvalues --- 0.43802 0.46524 0.48283 0.52457 0.59691 Eigenvalues --- 0.68277 0.75556 0.89019 1.16548 1.18973 Eigenvalues --- 1.38369 2.23520 6.74793 Eigenvectors required to have negative eigenvalues: R20 R1 D5 R16 D13 1 -0.25515 0.22629 -0.22504 0.21849 -0.21523 D46 D7 D31 D9 R2 1 -0.20694 -0.20564 0.20283 0.20003 -0.19573 RFO step: Lambda0=1.636231579D-06 Lambda=-1.56792297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01889255 RMS(Int)= 0.00018923 Iteration 2 RMS(Cart)= 0.00037305 RMS(Int)= 0.00003106 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63774 0.00154 0.00000 0.00461 0.00465 2.64239 R2 2.63324 0.00033 0.00000 0.00021 0.00023 2.63347 R3 2.07999 0.00031 0.00000 0.00099 0.00099 2.08098 R4 2.63279 -0.00054 0.00000 -0.00150 -0.00149 2.63130 R5 2.08049 -0.00015 0.00000 -0.00029 -0.00029 2.08021 R6 2.81790 -0.00028 0.00000 -0.00038 -0.00040 2.81750 R7 2.08266 0.00003 0.00000 0.00025 0.00025 2.08291 R8 2.88183 -0.00103 0.00000 -0.00351 -0.00355 2.87828 R9 2.12047 -0.00060 0.00000 0.00226 0.00226 2.12273 R10 2.12720 0.00004 0.00000 -0.00030 -0.00030 2.12689 R11 2.81798 -0.00050 0.00000 -0.00003 -0.00004 2.81793 R12 2.12067 0.00003 0.00000 0.00001 0.00001 2.12068 R13 2.12764 -0.00001 0.00000 0.00046 0.00046 2.12811 R14 2.08336 -0.00008 0.00000 -0.00032 -0.00032 2.08304 R15 5.92484 -0.00111 0.00000 -0.05628 -0.05628 5.86856 R16 4.18543 -0.00040 0.00000 -0.03898 -0.03898 4.14645 R17 2.81500 -0.00046 0.00000 -0.00021 -0.00021 2.81478 R18 2.66218 -0.00019 0.00000 0.00078 0.00077 2.66295 R19 2.30656 -0.00030 0.00000 -0.00009 -0.00009 2.30647 R20 2.66217 0.00009 0.00000 -0.00039 -0.00039 2.66178 R21 2.06334 0.00125 0.00000 -0.00017 -0.00017 2.06318 R22 2.81511 0.00025 0.00000 -0.00233 -0.00233 2.81279 R23 2.06605 0.00004 0.00000 0.00007 0.00007 2.06612 R24 2.66276 -0.00043 0.00000 -0.00111 -0.00111 2.66165 R25 2.30641 0.00003 0.00000 0.00008 0.00008 2.30649 A1 2.06149 -0.00027 0.00000 -0.00046 -0.00049 2.06100 A2 2.09099 0.00116 0.00000 0.00470 0.00472 2.09571 A3 2.11949 -0.00086 0.00000 -0.00424 -0.00423 2.11526 A4 2.06512 -0.00013 0.00000 -0.00011 -0.00016 2.06496 A5 2.09898 0.00025 0.00000 0.00013 0.00015 2.09914 A6 2.10635 -0.00003 0.00000 -0.00058 -0.00056 2.10579 A7 2.09240 -0.00017 0.00000 0.00384 0.00373 2.09612 A8 2.09378 0.00000 0.00000 0.00160 0.00166 2.09544 A9 2.03020 0.00013 0.00000 -0.00416 -0.00411 2.02609 A10 1.97972 0.00081 0.00000 0.00251 0.00236 1.98208 A11 1.93149 -0.00204 0.00000 -0.01097 -0.01091 1.92058 A12 1.87350 0.00055 0.00000 0.00600 0.00604 1.87953 A13 1.90698 0.00144 0.00000 0.00332 0.00337 1.91035 A14 1.90781 -0.00096 0.00000 -0.00138 -0.00136 1.90645 A15 1.86020 0.00013 0.00000 0.00050 0.00049 1.86068 A16 1.98150 -0.00010 0.00000 -0.00044 -0.00060 1.98089 A17 1.91936 0.00007 0.00000 -0.00060 -0.00054 1.91882 A18 1.90276 -0.00010 0.00000 0.00101 0.00104 1.90381 A19 1.91890 0.00008 0.00000 0.00349 0.00354 1.92244 A20 1.87672 0.00017 0.00000 -0.00288 -0.00283 1.87389 A21 1.86013 -0.00012 0.00000 -0.00067 -0.00069 1.85944 A22 2.08721 0.00013 0.00000 -0.00179 -0.00186 2.08534 A23 2.09262 0.00030 0.00000 0.00489 0.00492 2.09754 A24 2.03371 -0.00044 0.00000 -0.00388 -0.00384 2.02986 A25 1.74947 -0.00267 0.00000 0.02261 0.02260 1.77207 A26 1.90325 0.00021 0.00000 -0.00013 -0.00014 1.90311 A27 2.34986 0.00014 0.00000 0.00215 0.00215 2.35202 A28 2.02990 -0.00036 0.00000 -0.00194 -0.00194 2.02796 A29 1.86735 -0.00007 0.00000 -0.00105 -0.00105 1.86630 A30 2.09497 0.00013 0.00000 0.00275 0.00274 2.09771 A31 2.21273 -0.00029 0.00000 -0.00233 -0.00233 2.21041 A32 1.86691 -0.00013 0.00000 0.00142 0.00140 1.86831 A33 2.19697 0.00006 0.00000 0.00067 0.00063 2.19760 A34 2.09829 -0.00009 0.00000 0.00364 0.00362 2.10191 A35 1.90331 0.00000 0.00000 -0.00020 -0.00019 1.90311 A36 2.35101 0.00011 0.00000 0.00065 0.00064 2.35166 A37 2.02886 -0.00011 0.00000 -0.00044 -0.00044 2.02841 A38 1.82788 0.00204 0.00000 -0.01236 -0.01237 1.81551 A39 1.88391 -0.00001 0.00000 0.00003 0.00002 1.88393 D1 0.00299 -0.00041 0.00000 0.01148 0.01148 0.01447 D2 2.97497 0.00020 0.00000 0.00771 0.00772 2.98269 D3 -2.98052 -0.00051 0.00000 0.01185 0.01184 -2.96867 D4 -0.00853 0.00010 0.00000 0.00808 0.00808 -0.00045 D5 0.59984 0.00002 0.00000 -0.00381 -0.00383 0.59602 D6 -2.94745 -0.00009 0.00000 -0.00687 -0.00688 -2.95432 D7 -2.70255 0.00032 0.00000 -0.00333 -0.00334 -2.70589 D8 0.03335 0.00021 0.00000 -0.00639 -0.00639 0.02696 D9 -0.59268 0.00072 0.00000 0.00480 0.00482 -0.58786 D10 2.94739 0.00081 0.00000 0.00207 0.00208 2.94947 D11 2.71927 0.00008 0.00000 0.00851 0.00852 2.72779 D12 -0.02385 0.00017 0.00000 0.00579 0.00578 -0.01807 D13 0.55174 -0.00003 0.00000 -0.02826 -0.02827 0.52347 D14 2.70216 0.00090 0.00000 -0.03044 -0.03045 2.67171 D15 -1.55761 0.00029 0.00000 -0.03224 -0.03225 -1.58985 D16 -2.97429 -0.00014 0.00000 -0.02443 -0.02444 -2.99873 D17 -0.82387 0.00079 0.00000 -0.02661 -0.02662 -0.85049 D18 1.19955 0.00018 0.00000 -0.02842 -0.02842 1.17113 D19 0.02339 -0.00031 0.00000 0.03441 0.03442 0.05781 D20 2.18148 -0.00022 0.00000 0.03821 0.03821 2.21968 D21 -2.06820 -0.00039 0.00000 0.03765 0.03767 -2.03053 D22 -2.14043 0.00068 0.00000 0.04439 0.04440 -2.09604 D23 0.01765 0.00076 0.00000 0.04819 0.04818 0.06583 D24 2.05116 0.00060 0.00000 0.04762 0.04765 2.09880 D25 2.11328 0.00025 0.00000 0.04270 0.04268 2.15596 D26 -2.01182 0.00033 0.00000 0.04650 0.04647 -1.96535 D27 0.02168 0.00017 0.00000 0.04593 0.04593 0.06762 D28 -0.55564 0.00080 0.00000 0.01803 0.01809 -0.53755 D29 1.63631 0.00144 0.00000 0.01594 0.01588 1.65220 D30 -2.58731 0.00113 0.00000 0.01632 0.01631 -2.57100 D31 -0.58799 0.00031 0.00000 -0.02105 -0.02102 -0.60901 D32 2.94597 0.00025 0.00000 -0.02007 -0.02006 2.92591 D33 -2.74632 0.00023 0.00000 -0.02261 -0.02259 -2.76891 D34 0.78764 0.00018 0.00000 -0.02163 -0.02163 0.76601 D35 1.51835 0.00024 0.00000 -0.02205 -0.02205 1.49630 D36 -1.23088 0.00018 0.00000 -0.02107 -0.02109 -1.25196 D37 -0.41590 -0.00124 0.00000 -0.01922 -0.01922 -0.43512 D38 0.00701 -0.00022 0.00000 -0.00445 -0.00444 0.00257 D39 2.69717 -0.00075 0.00000 -0.00646 -0.00646 2.69071 D40 -3.11365 -0.00009 0.00000 -0.00976 -0.00976 -3.12341 D41 -0.42350 -0.00063 0.00000 -0.01177 -0.01177 -0.43527 D42 -0.00149 -0.00016 0.00000 0.00073 0.00074 -0.00075 D43 3.12350 -0.00026 0.00000 0.00500 0.00499 3.12849 D44 -0.00933 0.00049 0.00000 0.00610 0.00610 -0.00323 D45 2.61699 0.00014 0.00000 0.01844 0.01844 2.63542 D46 -2.65987 0.00092 0.00000 0.00654 0.00653 -2.65333 D47 -0.03355 0.00058 0.00000 0.01888 0.01887 -0.01468 D48 2.49657 -0.00204 0.00000 0.00649 0.00649 2.50307 D49 -1.19293 -0.00259 0.00000 0.00483 0.00483 -1.18811 D50 0.00877 -0.00061 0.00000 -0.00588 -0.00587 0.00289 D51 -3.13666 -0.00030 0.00000 -0.00353 -0.00353 -3.14019 D52 -2.65247 -0.00034 0.00000 -0.01638 -0.01639 -2.66886 D53 0.48529 -0.00003 0.00000 -0.01403 -0.01405 0.47125 D54 -0.00435 0.00047 0.00000 0.00308 0.00308 -0.00127 D55 3.14029 0.00023 0.00000 0.00122 0.00121 3.14150 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.073951 0.001800 NO RMS Displacement 0.018734 0.001200 NO Predicted change in Energy=-8.023771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105471 0.675244 -1.412678 2 6 0 -1.076092 -0.722230 -1.450336 3 6 0 0.059584 -1.371998 -0.974011 4 6 0 1.403476 -0.748549 -1.141970 5 6 0 1.371216 0.774189 -1.153215 6 6 0 0.012902 1.341847 -0.915762 7 1 0 -2.042142 1.213485 -1.626212 8 1 0 -1.987429 -1.290094 -1.692721 9 1 0 0.047420 -2.463311 -0.819739 10 1 0 2.095898 -1.102119 -0.331205 11 1 0 2.096343 1.177941 -0.397870 12 1 0 -0.034695 2.422650 -0.704435 13 1 0 1.832434 -1.117467 -2.114931 14 1 0 1.718183 1.142328 -2.159341 15 6 0 -1.534867 -1.194482 1.409099 16 6 0 -0.140971 -0.768895 1.101531 17 6 0 -0.128928 0.639506 1.118353 18 6 0 -1.514548 1.083998 1.431412 19 1 0 0.697592 -1.430503 1.327546 20 1 0 0.726317 1.270511 1.374851 21 8 0 -2.333398 -0.049376 1.601046 22 8 0 -2.096568 -2.270552 1.536648 23 8 0 -2.059370 2.167889 1.565836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.396034 1.392423 0.000000 4 C 2.897462 2.498807 1.490954 0.000000 5 C 2.492206 2.883898 2.521629 1.523121 0.000000 6 C 1.393572 2.394179 2.714872 2.520838 1.491187 7 H 1.101205 2.170525 3.395193 3.994540 3.473863 8 H 2.172286 1.100797 2.171062 3.477763 3.979048 9 H 3.395771 2.165939 1.102230 2.209780 3.513552 10 H 3.818032 3.385009 2.152350 1.123299 2.172877 11 H 3.396197 3.844825 3.313988 2.178329 1.122217 12 H 2.168317 3.395754 3.805379 3.509455 2.212559 13 H 3.512586 3.009555 2.123554 1.125504 2.171631 14 H 2.957819 3.433254 3.236942 2.170138 1.126145 15 C 3.412138 2.934258 2.872804 3.916717 4.345853 16 C 3.055658 2.718208 2.170676 2.723790 3.122771 17 C 2.713122 3.057713 2.908552 3.063335 2.725545 18 C 2.902287 3.429165 3.780988 4.300627 3.886376 19 H 3.897952 3.371088 2.389068 2.657413 3.386533 20 H 3.388231 3.898895 3.597853 3.296898 2.655814 21 O 3.333979 3.368158 3.755877 4.687986 4.689177 22 O 4.284683 3.515785 3.429256 4.662809 5.341473 23 O 3.465467 4.291494 4.844749 5.275332 4.593970 6 7 8 9 10 6 C 0.000000 7 H 2.178169 0.000000 8 H 3.395895 2.505059 0.000000 9 H 3.806526 4.305286 2.505822 0.000000 10 H 3.263978 4.915530 4.308436 2.507543 0.000000 11 H 2.153092 4.317076 4.944192 4.199378 2.281034 12 H 1.102297 2.518252 4.309796 4.888011 4.135544 13 H 3.285868 4.548024 3.847000 2.583620 1.803145 14 H 2.119971 3.798596 4.457125 4.193639 2.919296 15 C 3.772736 3.907525 3.136120 3.013516 4.027362 16 C 2.923762 3.871029 3.389528 2.568622 2.677192 17 C 2.156623 3.394478 3.883236 3.662618 3.175582 18 C 2.812262 3.105509 3.952232 4.482279 4.573975 19 H 3.631413 4.818869 4.043645 2.469868 2.194208 20 H 2.400200 4.083381 4.830229 4.383897 3.227344 21 O 3.711462 3.477765 3.536663 4.166003 4.945759 22 O 4.849083 4.705864 3.376690 3.191613 4.736125 23 O 3.336913 3.331720 4.751949 5.619390 5.617648 11 12 13 14 15 11 H 0.000000 12 H 2.486887 0.000000 13 H 2.878689 4.243595 0.000000 14 H 1.801958 2.613151 2.263117 0.000000 15 C 4.698853 4.449853 4.874776 5.364400 0.000000 16 C 3.323244 3.668619 3.789652 4.212187 1.489519 17 C 2.746029 2.551674 4.169895 3.795778 2.329101 18 C 4.048905 2.922977 5.350261 4.831921 2.278680 19 H 3.426010 4.417236 3.638201 4.451903 2.246382 20 H 2.242338 2.495996 4.370872 3.672975 3.345193 21 O 5.012443 4.087810 5.683614 5.654731 1.409171 22 O 5.763243 5.594632 5.486409 6.313509 1.220533 23 O 4.701712 3.052596 6.283928 5.403575 3.406642 16 17 18 19 20 16 C 0.000000 17 C 1.408552 0.000000 18 C 2.329967 1.488464 0.000000 19 H 1.091786 2.238712 3.350682 0.000000 20 H 2.232951 1.093345 2.249325 2.701581 0.000000 21 O 2.360923 2.359500 1.408484 3.342038 3.339929 22 O 2.503729 3.537656 3.406292 2.925190 4.531444 23 O 3.538436 2.502560 1.220541 4.539388 2.932885 21 22 23 21 O 0.000000 22 O 2.234694 0.000000 23 O 2.234412 4.438693 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861812 0.676615 1.444468 2 6 0 -0.875938 -0.721591 1.438437 3 6 0 -1.313282 -1.372671 0.287930 4 6 0 -2.387165 -0.767841 -0.551059 5 6 0 -2.408982 0.754509 -0.507784 6 6 0 -1.303737 1.342144 0.302620 7 1 0 -0.372932 1.220013 2.268099 8 1 0 -0.399009 -1.284877 2.255138 9 1 0 -1.168443 -2.460000 0.179999 10 1 0 -2.282746 -1.110401 -1.615742 11 1 0 -2.385103 1.167416 -1.551004 12 1 0 -1.145146 2.427923 0.197777 13 1 0 -3.373788 -1.163413 -0.181118 14 1 0 -3.379615 1.095898 -0.050043 15 6 0 1.500528 -1.123732 -0.235050 16 6 0 0.296599 -0.720417 -1.013870 17 6 0 0.266625 0.687788 -1.022825 18 6 0 1.447948 1.154312 -0.246710 19 1 0 -0.111872 -1.385793 -1.777037 20 1 0 -0.162530 1.315127 -1.808748 21 8 0 2.168369 0.034050 0.211371 22 8 0 2.009829 -2.190458 0.068941 23 8 0 1.898862 2.246834 0.057907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567090 0.8531543 0.6485605 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2294188193 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513660094517E-01 A.U. after 14 cycles Convg = 0.3614D-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 0.000090715 -0.001080292 -0.000464047 2 6 -0.000326490 0.000478124 0.001049911 3 6 0.000293770 0.000072149 -0.000388505 4 6 0.000133236 0.000520973 0.001045912 5 6 -0.000379644 0.000081459 -0.000204985 6 6 0.000037441 -0.000311283 -0.000469069 7 1 0.000670409 0.000243919 0.000588725 8 1 0.000060877 0.000104555 -0.000034733 9 1 -0.000163793 -0.000021777 0.000020312 10 1 0.000012584 -0.000662350 -0.000677503 11 1 -0.000013397 -0.000017993 -0.000011680 12 1 -0.000229623 -0.000004171 -0.000167297 13 1 -0.000091902 0.000054314 -0.000038363 14 1 0.000081241 0.000087895 0.000067749 15 6 -0.000010284 -0.000152672 -0.000340370 16 6 -0.001002426 0.000588889 -0.000933568 17 6 0.000797155 -0.000265907 0.000880342 18 6 -0.000663718 0.000208632 -0.000125477 19 1 0.000735282 -0.000007956 0.000699602 20 1 0.000010968 0.000050401 -0.000425002 21 8 -0.000101812 -0.000370749 -0.000349839 22 8 0.000089777 0.000144395 -0.000130210 23 8 -0.000030366 0.000259443 0.000408096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080292 RMS 0.000433767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001753052 RMS 0.000411619 Search for a saddle point. Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 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 --- -0.26149 0.00273 0.00684 0.01213 0.01499 Eigenvalues --- 0.01881 0.02324 0.02467 0.02856 0.03167 Eigenvalues --- 0.03705 0.03914 0.04183 0.04466 0.05061 Eigenvalues --- 0.05241 0.05589 0.06166 0.07531 0.08112 Eigenvalues --- 0.08815 0.09017 0.09382 0.09557 0.10583 Eigenvalues --- 0.10966 0.11276 0.12395 0.13733 0.14890 Eigenvalues --- 0.17314 0.18473 0.19623 0.22062 0.25052 Eigenvalues --- 0.26936 0.29219 0.31613 0.31763 0.32190 Eigenvalues --- 0.33164 0.34330 0.35012 0.35500 0.36678 Eigenvalues --- 0.37116 0.38355 0.39486 0.40664 0.41669 Eigenvalues --- 0.43800 0.46555 0.48270 0.52447 0.59745 Eigenvalues --- 0.68267 0.75611 0.89013 1.16513 1.18973 Eigenvalues --- 1.38236 2.22150 6.78173 Eigenvectors required to have negative eigenvalues: R20 D5 R1 R16 D13 1 -0.25502 -0.23011 0.22685 0.22245 -0.21174 D31 D7 D46 D9 R2 1 0.20639 -0.20554 -0.20213 0.19669 -0.19554 RFO step: Lambda0=6.214607670D-08 Lambda=-4.93416193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00504341 RMS(Int)= 0.00001917 Iteration 2 RMS(Cart)= 0.00006278 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64239 -0.00088 0.00000 -0.00394 -0.00394 2.63844 R2 2.63347 -0.00058 0.00000 -0.00037 -0.00037 2.63310 R3 2.08098 -0.00045 0.00000 -0.00141 -0.00141 2.07957 R4 2.63130 -0.00020 0.00000 0.00099 0.00099 2.63228 R5 2.08021 -0.00010 0.00000 0.00005 0.00005 2.08025 R6 2.81750 0.00004 0.00000 0.00031 0.00031 2.81781 R7 2.08291 0.00003 0.00000 0.00001 0.00001 2.08293 R8 2.87828 -0.00013 0.00000 0.00071 0.00071 2.87899 R9 2.12273 -0.00049 0.00000 -0.00189 -0.00189 2.12084 R10 2.12689 -0.00002 0.00000 0.00034 0.00034 2.12724 R11 2.81793 -0.00043 0.00000 -0.00043 -0.00043 2.81751 R12 2.12068 -0.00002 0.00000 -0.00038 -0.00038 2.12031 R13 2.12811 -0.00001 0.00000 0.00013 0.00013 2.12824 R14 2.08304 -0.00003 0.00000 0.00019 0.00019 2.08323 R15 5.86856 -0.00032 0.00000 0.00340 0.00340 5.87196 R16 4.14645 0.00001 0.00000 0.00867 0.00867 4.15512 R17 2.81478 -0.00018 0.00000 0.00064 0.00065 2.81543 R18 2.66295 -0.00013 0.00000 0.00017 0.00017 2.66312 R19 2.30647 -0.00018 0.00000 -0.00014 -0.00014 2.30633 R20 2.66178 0.00001 0.00000 0.00042 0.00042 2.66220 R21 2.06318 0.00108 0.00000 0.00084 0.00084 2.06402 R22 2.81279 0.00085 0.00000 0.00094 0.00094 2.81372 R23 2.06612 -0.00006 0.00000 -0.00057 -0.00057 2.06556 R24 2.66165 0.00024 0.00000 0.00039 0.00039 2.66204 R25 2.30649 0.00029 0.00000 0.00005 0.00005 2.30654 A1 2.06100 0.00019 0.00000 -0.00054 -0.00054 2.06046 A2 2.09571 0.00047 0.00000 0.00141 0.00141 2.09712 A3 2.11526 -0.00068 0.00000 -0.00128 -0.00128 2.11398 A4 2.06496 -0.00008 0.00000 0.00055 0.00054 2.06550 A5 2.09914 0.00002 0.00000 -0.00001 -0.00002 2.09912 A6 2.10579 0.00011 0.00000 0.00024 0.00024 2.10603 A7 2.09612 0.00016 0.00000 0.00189 0.00189 2.09801 A8 2.09544 -0.00029 0.00000 -0.00202 -0.00202 2.09342 A9 2.02609 0.00020 0.00000 0.00044 0.00044 2.02653 A10 1.98208 -0.00005 0.00000 -0.00141 -0.00142 1.98066 A11 1.92058 -0.00080 0.00000 0.00001 0.00001 1.92058 A12 1.87953 0.00026 0.00000 -0.00074 -0.00074 1.87879 A13 1.91035 0.00102 0.00000 0.00518 0.00518 1.91553 A14 1.90645 -0.00037 0.00000 -0.00076 -0.00076 1.90569 A15 1.86068 -0.00009 0.00000 -0.00250 -0.00250 1.85819 A16 1.98089 -0.00022 0.00000 -0.00045 -0.00046 1.98044 A17 1.91882 0.00020 0.00000 0.00102 0.00102 1.91983 A18 1.90381 -0.00004 0.00000 -0.00064 -0.00064 1.90316 A19 1.92244 0.00004 0.00000 0.00115 0.00115 1.92359 A20 1.87389 0.00010 0.00000 -0.00136 -0.00136 1.87253 A21 1.85944 -0.00007 0.00000 0.00025 0.00025 1.85969 A22 2.08534 0.00034 0.00000 0.00035 0.00035 2.08569 A23 2.09754 -0.00033 0.00000 -0.00303 -0.00303 2.09451 A24 2.02986 0.00004 0.00000 0.00199 0.00200 2.03186 A25 1.77207 -0.00150 0.00000 0.00245 0.00244 1.77451 A26 1.90311 0.00012 0.00000 -0.00060 -0.00060 1.90251 A27 2.35202 -0.00010 0.00000 0.00067 0.00067 2.35268 A28 2.02796 -0.00002 0.00000 -0.00003 -0.00003 2.02793 A29 1.86630 0.00024 0.00000 0.00074 0.00073 1.86703 A30 2.09771 0.00010 0.00000 -0.00183 -0.00185 2.09586 A31 2.21041 -0.00045 0.00000 -0.00372 -0.00374 2.20667 A32 1.86831 -0.00027 0.00000 -0.00062 -0.00062 1.86769 A33 2.19760 0.00009 0.00000 0.00200 0.00198 2.19959 A34 2.10191 0.00013 0.00000 0.00230 0.00228 2.10419 A35 1.90311 -0.00013 0.00000 0.00004 0.00004 1.90315 A36 2.35166 0.00004 0.00000 -0.00066 -0.00067 2.35099 A37 2.02841 0.00008 0.00000 0.00061 0.00061 2.02902 A38 1.81551 0.00084 0.00000 -0.00762 -0.00762 1.80789 A39 1.88393 0.00003 0.00000 0.00046 0.00046 1.88439 D1 0.01447 -0.00029 0.00000 -0.00109 -0.00109 0.01338 D2 2.98269 0.00004 0.00000 0.00395 0.00395 2.98664 D3 -2.96867 -0.00010 0.00000 0.00190 0.00191 -2.96677 D4 -0.00045 0.00023 0.00000 0.00694 0.00694 0.00649 D5 0.59602 0.00002 0.00000 0.00219 0.00219 0.59820 D6 -2.95432 0.00016 0.00000 0.00075 0.00075 -2.95357 D7 -2.70589 -0.00006 0.00000 -0.00058 -0.00058 -2.70647 D8 0.02696 0.00008 0.00000 -0.00202 -0.00202 0.02494 D9 -0.58786 0.00053 0.00000 0.00302 0.00302 -0.58484 D10 2.94947 0.00031 0.00000 0.00202 0.00202 2.95149 D11 2.72779 0.00021 0.00000 -0.00201 -0.00201 2.72578 D12 -0.01807 -0.00001 0.00000 -0.00301 -0.00301 -0.02108 D13 0.52347 -0.00031 0.00000 -0.00647 -0.00647 0.51700 D14 2.67171 0.00039 0.00000 -0.00071 -0.00071 2.67100 D15 -1.58985 0.00001 0.00000 -0.00409 -0.00409 -1.59394 D16 -2.99873 -0.00021 0.00000 -0.00606 -0.00606 -3.00479 D17 -0.85049 0.00049 0.00000 -0.00030 -0.00030 -0.85079 D18 1.17113 0.00011 0.00000 -0.00368 -0.00368 1.16745 D19 0.05781 -0.00013 0.00000 0.00676 0.00675 0.06457 D20 2.21968 -0.00009 0.00000 0.00871 0.00871 2.22839 D21 -2.03053 -0.00008 0.00000 0.00922 0.00922 -2.02132 D22 -2.09604 0.00017 0.00000 0.00383 0.00383 -2.09220 D23 0.06583 0.00021 0.00000 0.00579 0.00579 0.07162 D24 2.09880 0.00022 0.00000 0.00630 0.00630 2.10510 D25 2.15596 -0.00009 0.00000 0.00434 0.00434 2.16030 D26 -1.96535 -0.00005 0.00000 0.00629 0.00629 -1.95906 D27 0.06762 -0.00004 0.00000 0.00680 0.00680 0.07442 D28 -0.53755 0.00036 0.00000 -0.00307 -0.00307 -0.54062 D29 1.65220 0.00047 0.00000 -0.00124 -0.00124 1.65096 D30 -2.57100 0.00051 0.00000 -0.00081 -0.00081 -2.57182 D31 -0.60901 0.00029 0.00000 -0.00528 -0.00529 -0.61430 D32 2.92591 0.00024 0.00000 -0.00277 -0.00276 2.92315 D33 -2.76891 0.00016 0.00000 -0.00717 -0.00717 -2.77608 D34 0.76601 0.00011 0.00000 -0.00465 -0.00465 0.76136 D35 1.49630 0.00017 0.00000 -0.00731 -0.00731 1.48899 D36 -1.25196 0.00012 0.00000 -0.00479 -0.00479 -1.25675 D37 -0.43512 -0.00106 0.00000 0.00819 0.00819 -0.42692 D38 0.00257 -0.00004 0.00000 -0.00331 -0.00331 -0.00074 D39 2.69071 -0.00036 0.00000 -0.01356 -0.01356 2.67715 D40 -3.12341 0.00001 0.00000 -0.00686 -0.00686 -3.13027 D41 -0.43527 -0.00031 0.00000 -0.01712 -0.01712 -0.45239 D42 -0.00075 -0.00012 0.00000 0.00183 0.00183 0.00108 D43 3.12849 -0.00016 0.00000 0.00466 0.00465 3.13314 D44 -0.00323 0.00017 0.00000 0.00334 0.00334 0.00011 D45 2.63542 0.00010 0.00000 0.01127 0.01128 2.64670 D46 -2.65333 0.00031 0.00000 0.01369 0.01368 -2.63965 D47 -0.01468 0.00024 0.00000 0.02162 0.02162 0.00694 D48 2.50307 -0.00160 0.00000 -0.00120 -0.00121 2.50186 D49 -1.18811 -0.00175 0.00000 -0.01225 -0.01224 -1.20035 D50 0.00289 -0.00025 0.00000 -0.00234 -0.00234 0.00056 D51 -3.14019 -0.00026 0.00000 -0.00800 -0.00800 3.13500 D52 -2.66886 -0.00018 0.00000 -0.00971 -0.00972 -2.67858 D53 0.47125 -0.00019 0.00000 -0.01538 -0.01538 0.45587 D54 -0.00127 0.00022 0.00000 0.00025 0.00025 -0.00102 D55 3.14150 0.00023 0.00000 0.00474 0.00474 -3.13694 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.025025 0.001800 NO RMS Displacement 0.005044 0.001200 NO Predicted change in Energy=-2.470260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105611 0.674000 -1.412994 2 6 0 -1.075836 -0.721419 -1.449145 3 6 0 0.060605 -1.371206 -0.973148 4 6 0 1.405361 -0.748444 -1.138170 5 6 0 1.371096 0.774568 -1.155408 6 6 0 0.012650 1.340715 -0.916519 7 1 0 -2.041730 1.212627 -1.624121 8 1 0 -1.986080 -1.289700 -1.694753 9 1 0 0.046914 -2.462730 -0.820453 10 1 0 2.095585 -1.103139 -0.327405 11 1 0 2.098794 1.183271 -0.405513 12 1 0 -0.038187 2.421710 -0.706412 13 1 0 1.836556 -1.119831 -2.109412 14 1 0 1.712501 1.138402 -2.165075 15 6 0 -1.536342 -1.194868 1.404627 16 6 0 -0.141408 -0.768766 1.100845 17 6 0 -0.128295 0.639818 1.119894 18 6 0 -1.513969 1.084113 1.435345 19 1 0 0.696352 -1.428502 1.337226 20 1 0 0.728200 1.271451 1.369300 21 8 0 -2.333636 -0.049527 1.600922 22 8 0 -2.100343 -2.270652 1.523405 23 8 0 -2.056292 2.168123 1.578861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396204 0.000000 3 C 2.395076 1.392944 0.000000 4 C 2.898940 2.500754 1.491118 0.000000 5 C 2.492096 2.883008 2.520903 1.523494 0.000000 6 C 1.393379 2.391838 2.712937 2.520587 1.490962 7 H 1.100460 2.168893 3.394078 3.995544 3.472603 8 H 2.170421 1.100823 2.171698 3.479168 3.977779 9 H 3.393891 2.165176 1.102238 2.210227 3.513653 10 H 3.818951 3.385546 2.151741 1.122301 2.176294 11 H 3.397438 3.846464 3.316893 2.179256 1.122018 12 H 2.166366 3.392289 3.803567 3.510002 2.213764 13 H 3.515561 3.012758 2.123272 1.125686 2.171526 14 H 2.953481 3.427289 3.232272 2.170035 1.126215 15 C 3.408399 2.929203 2.869694 3.913914 4.345762 16 C 3.054611 2.716219 2.169145 2.721414 3.124136 17 C 2.715113 3.057901 2.908733 3.062389 2.728247 18 C 2.906542 3.431062 3.782686 4.301596 3.889912 19 H 3.902729 3.377052 2.396933 2.663223 3.394410 20 H 3.385405 3.894831 3.593937 3.290278 2.652236 21 O 3.333950 3.366958 3.755670 4.687345 4.690578 22 O 4.275852 3.505110 3.422203 4.657366 5.338567 23 O 3.476693 4.298786 4.849830 5.279361 4.600566 6 7 8 9 10 6 C 0.000000 7 H 2.176599 0.000000 8 H 3.394061 2.503941 0.000000 9 H 3.804813 4.303087 2.504688 0.000000 10 H 3.264675 4.915447 4.308646 2.507716 0.000000 11 H 2.153581 4.316225 4.946101 4.204250 2.287747 12 H 1.102397 2.513614 4.306468 4.886512 4.137776 13 H 3.286931 4.551589 3.848810 2.582172 1.800812 14 H 2.118800 3.793730 4.449312 4.189313 2.923746 15 C 3.770448 3.901892 3.133275 3.010839 4.024828 16 C 2.922910 3.868149 3.389624 2.568338 2.675040 17 C 2.158264 3.393959 3.885439 3.663530 3.174621 18 C 2.815613 3.107310 3.956689 4.483868 4.573865 19 H 3.635297 4.821019 4.050630 2.479310 2.198797 20 H 2.396201 4.078791 4.828584 4.382155 3.222923 21 O 3.711515 3.475506 3.538403 4.165768 4.944344 22 O 4.843547 4.695060 3.366283 3.184536 4.732272 23 O 3.345451 3.342495 4.762144 5.623609 5.618993 11 12 13 14 15 11 H 0.000000 12 H 2.488163 0.000000 13 H 2.876859 4.245654 0.000000 14 H 1.802024 2.615241 2.262323 0.000000 15 C 4.705993 4.447538 4.871399 5.361147 0.000000 16 C 3.331377 3.668238 3.786995 4.211947 1.489861 17 C 2.753568 2.553165 4.169583 3.798439 2.330181 18 C 4.055940 2.924760 5.352447 4.834881 2.279299 19 H 3.438800 4.420423 3.643440 4.459559 2.245896 20 H 2.244163 2.493797 4.364415 3.671288 3.348452 21 O 5.019164 4.086550 5.683539 5.653771 1.409261 22 O 5.769148 5.589529 5.479135 6.305895 1.220458 23 O 4.708759 3.059334 6.290330 5.411208 3.407406 16 17 18 19 20 16 C 0.000000 17 C 1.408774 0.000000 18 C 2.330017 1.488959 0.000000 19 H 1.092231 2.237236 3.347892 0.000000 20 H 2.234004 1.093045 2.250951 2.700331 0.000000 21 O 2.360772 2.360108 1.408691 3.339451 3.342674 22 O 2.504325 3.538733 3.406764 2.926668 4.535516 23 O 3.538446 2.502706 1.220569 4.535542 2.932802 21 22 23 21 O 0.000000 22 O 2.234689 0.000000 23 O 2.235034 4.439341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859882 0.671241 1.448065 2 6 0 -0.876645 -0.724799 1.434717 3 6 0 -1.316699 -1.369897 0.281246 4 6 0 -2.387865 -0.759485 -0.557463 5 6 0 -2.408865 0.762855 -0.502012 6 6 0 -1.300791 1.342845 0.309622 7 1 0 -0.368097 1.210345 2.271792 8 1 0 -0.403884 -1.293248 2.250299 9 1 0 -1.174587 -2.457340 0.170786 10 1 0 -2.283054 -1.098829 -1.622085 11 1 0 -2.390113 1.184988 -1.541423 12 1 0 -1.138212 2.428859 0.212567 13 1 0 -3.375610 -1.156691 -0.191736 14 1 0 -3.377075 1.100271 -0.036092 15 6 0 1.495496 -1.126826 -0.236078 16 6 0 0.294273 -0.716649 -1.016146 17 6 0 0.268554 0.691881 -1.021357 18 6 0 1.453002 1.152058 -0.245265 19 1 0 -0.108119 -1.375620 -1.788680 20 1 0 -0.165284 1.324081 -1.800366 21 8 0 2.168523 0.027736 0.211177 22 8 0 1.997636 -2.195991 0.070936 23 8 0 1.911411 2.242486 0.055759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566318 0.8530613 0.6485480 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2207357729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513902305619E-01 A.U. after 13 cycles Convg = 0.5416D-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 0.000060725 0.000254415 -0.000099265 2 6 -0.000081282 -0.001505669 0.000429327 3 6 0.000176210 -0.000024011 0.000337792 4 6 -0.000530221 0.000593383 0.000115250 5 6 -0.000263114 -0.000236930 -0.000180018 6 6 0.000200346 0.000430245 -0.000056524 7 1 0.000168813 0.000484557 0.000328408 8 1 0.000054878 -0.000046663 0.000120518 9 1 -0.000053125 -0.000039829 0.000083022 10 1 0.000269931 -0.000396696 -0.000088056 11 1 -0.000025826 -0.000075559 0.000083465 12 1 0.000066873 -0.000018479 -0.000097762 13 1 -0.000108946 0.000128097 -0.000103873 14 1 0.000185435 0.000087176 0.000081607 15 6 0.000137918 0.000390886 -0.000508986 16 6 -0.000764177 0.000279601 -0.000565659 17 6 0.000014055 -0.000299541 0.000060773 18 6 -0.000110104 0.000016602 0.000165161 19 1 0.000584248 -0.000038324 0.000113633 20 1 0.000000748 0.000021333 0.000035332 21 8 -0.000013306 -0.000149933 -0.000448935 22 8 0.000120973 0.000074106 0.000012570 23 8 -0.000091052 0.000071232 0.000182222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505669 RMS 0.000310797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001890607 RMS 0.000422145 Search for a saddle point. Step number 23 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 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 --- -0.26215 0.00222 0.00484 0.01059 0.01483 Eigenvalues --- 0.01880 0.02382 0.02412 0.02887 0.03156 Eigenvalues --- 0.03730 0.04021 0.04187 0.04560 0.05086 Eigenvalues --- 0.05238 0.05582 0.06184 0.07509 0.08109 Eigenvalues --- 0.08822 0.09004 0.09393 0.09564 0.10586 Eigenvalues --- 0.10966 0.11283 0.12360 0.13734 0.14910 Eigenvalues --- 0.17336 0.18479 0.19628 0.22062 0.25020 Eigenvalues --- 0.26961 0.29242 0.31605 0.31757 0.32224 Eigenvalues --- 0.33165 0.34307 0.35014 0.35511 0.36677 Eigenvalues --- 0.37113 0.38335 0.39506 0.40675 0.41668 Eigenvalues --- 0.43796 0.46552 0.48271 0.52459 0.59800 Eigenvalues --- 0.68267 0.75629 0.89009 1.16493 1.18973 Eigenvalues --- 1.38174 2.21216 6.78312 Eigenvectors required to have negative eigenvalues: R20 D5 R1 R16 D13 1 -0.25509 -0.23332 0.22710 0.22086 -0.21116 D31 D7 D46 R2 D9 1 0.20779 -0.20489 -0.20267 -0.19553 0.19497 RFO step: Lambda0=1.383883599D-08 Lambda=-3.25516561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00687192 RMS(Int)= 0.00002310 Iteration 2 RMS(Cart)= 0.00005487 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00121 0.00000 0.00391 0.00391 2.64236 R2 2.63310 0.00020 0.00000 0.00014 0.00014 2.63324 R3 2.07957 0.00024 0.00000 0.00146 0.00146 2.08103 R4 2.63228 -0.00028 0.00000 0.00027 0.00027 2.63255 R5 2.08025 -0.00005 0.00000 -0.00022 -0.00022 2.08003 R6 2.81781 0.00001 0.00000 -0.00034 -0.00034 2.81746 R7 2.08293 0.00005 0.00000 0.00025 0.00025 2.08318 R8 2.87899 -0.00028 0.00000 -0.00089 -0.00090 2.87809 R9 2.12084 -0.00016 0.00000 0.00174 0.00174 2.12258 R10 2.12724 0.00001 0.00000 -0.00021 -0.00021 2.12703 R11 2.81751 -0.00026 0.00000 -0.00033 -0.00033 2.81718 R12 2.12031 0.00001 0.00000 0.00000 0.00000 2.12030 R13 2.12824 0.00001 0.00000 0.00035 0.00035 2.12859 R14 2.08323 -0.00004 0.00000 -0.00049 -0.00049 2.08274 R15 5.87196 -0.00059 0.00000 0.00652 0.00652 5.87849 R16 4.15512 -0.00032 0.00000 0.00994 0.00994 4.16507 R17 2.81543 -0.00043 0.00000 0.00066 0.00066 2.81609 R18 2.66312 -0.00021 0.00000 -0.00110 -0.00110 2.66202 R19 2.30633 -0.00012 0.00000 0.00016 0.00016 2.30649 R20 2.66220 -0.00012 0.00000 -0.00008 -0.00008 2.66212 R21 2.06402 0.00080 0.00000 0.00065 0.00065 2.06467 R22 2.81372 0.00028 0.00000 -0.00111 -0.00111 2.81261 R23 2.06556 0.00002 0.00000 -0.00002 -0.00002 2.06554 R24 2.66204 -0.00010 0.00000 0.00009 0.00009 2.66213 R25 2.30654 0.00013 0.00000 0.00003 0.00003 2.30657 A1 2.06046 -0.00001 0.00000 0.00047 0.00047 2.06093 A2 2.09712 0.00045 0.00000 0.00192 0.00191 2.09903 A3 2.11398 -0.00043 0.00000 -0.00311 -0.00312 2.11086 A4 2.06550 -0.00013 0.00000 -0.00067 -0.00067 2.06483 A5 2.09912 0.00019 0.00000 0.00066 0.00066 2.09978 A6 2.10603 -0.00001 0.00000 0.00018 0.00018 2.10621 A7 2.09801 -0.00012 0.00000 -0.00199 -0.00199 2.09602 A8 2.09342 -0.00011 0.00000 0.00075 0.00075 2.09417 A9 2.02653 0.00022 0.00000 0.00063 0.00063 2.02716 A10 1.98066 0.00040 0.00000 0.00140 0.00140 1.98206 A11 1.92058 -0.00101 0.00000 -0.00136 -0.00136 1.91922 A12 1.87879 0.00022 0.00000 0.00231 0.00231 1.88110 A13 1.91553 0.00076 0.00000 -0.00230 -0.00230 1.91323 A14 1.90569 -0.00041 0.00000 -0.00124 -0.00124 1.90445 A15 1.85819 0.00001 0.00000 0.00129 0.00129 1.85948 A16 1.98044 0.00008 0.00000 0.00044 0.00044 1.98088 A17 1.91983 0.00004 0.00000 -0.00004 -0.00004 1.91979 A18 1.90316 -0.00011 0.00000 -0.00020 -0.00020 1.90297 A19 1.92359 -0.00004 0.00000 0.00150 0.00149 1.92508 A20 1.87253 0.00005 0.00000 -0.00119 -0.00119 1.87134 A21 1.85969 -0.00002 0.00000 -0.00064 -0.00064 1.85906 A22 2.08569 -0.00007 0.00000 -0.00196 -0.00196 2.08373 A23 2.09451 0.00017 0.00000 0.00270 0.00270 2.09721 A24 2.03186 -0.00008 0.00000 0.00067 0.00067 2.03253 A25 1.77451 -0.00189 0.00000 0.00147 0.00146 1.77597 A26 1.90251 0.00022 0.00000 0.00102 0.00102 1.90354 A27 2.35268 -0.00019 0.00000 -0.00189 -0.00190 2.35079 A28 2.02793 -0.00004 0.00000 0.00088 0.00088 2.02881 A29 1.86703 -0.00001 0.00000 -0.00144 -0.00146 1.86558 A30 2.09586 0.00040 0.00000 -0.00131 -0.00133 2.09452 A31 2.20667 -0.00051 0.00000 -0.00228 -0.00230 2.20437 A32 1.86769 -0.00006 0.00000 0.00091 0.00091 1.86860 A33 2.19959 -0.00003 0.00000 0.00032 0.00032 2.19990 A34 2.10419 -0.00007 0.00000 0.00077 0.00077 2.10496 A35 1.90315 -0.00009 0.00000 0.00003 0.00002 1.90318 A36 2.35099 0.00014 0.00000 0.00074 0.00075 2.35174 A37 2.02902 -0.00005 0.00000 -0.00078 -0.00078 2.02824 A38 1.80789 0.00068 0.00000 -0.01054 -0.01055 1.79734 A39 1.88439 -0.00006 0.00000 -0.00052 -0.00053 1.88386 D1 0.01338 -0.00032 0.00000 0.00098 0.00098 0.01436 D2 2.98664 -0.00002 0.00000 0.00215 0.00215 2.98879 D3 -2.96677 -0.00031 0.00000 0.00625 0.00625 -2.96051 D4 0.00649 -0.00001 0.00000 0.00742 0.00742 0.01391 D5 0.59820 0.00003 0.00000 0.00123 0.00122 0.59943 D6 -2.95357 0.00006 0.00000 0.00526 0.00526 -2.94832 D7 -2.70647 0.00010 0.00000 -0.00360 -0.00360 -2.71007 D8 0.02494 0.00014 0.00000 0.00043 0.00043 0.02538 D9 -0.58484 0.00041 0.00000 -0.00226 -0.00225 -0.58710 D10 2.95149 0.00041 0.00000 -0.00064 -0.00064 2.95084 D11 2.72578 0.00008 0.00000 -0.00348 -0.00348 2.72230 D12 -0.02108 0.00008 0.00000 -0.00186 -0.00186 -0.02294 D13 0.51700 0.00008 0.00000 0.00172 0.00172 0.51872 D14 2.67100 0.00059 0.00000 -0.00131 -0.00131 2.66969 D15 -1.59394 0.00019 0.00000 0.00079 0.00078 -1.59316 D16 -3.00479 0.00001 0.00000 0.00022 0.00022 -3.00457 D17 -0.85079 0.00052 0.00000 -0.00281 -0.00281 -0.85360 D18 1.16745 0.00012 0.00000 -0.00071 -0.00071 1.16674 D19 0.06457 -0.00026 0.00000 0.00074 0.00074 0.06530 D20 2.22839 -0.00023 0.00000 0.00299 0.00299 2.23138 D21 -2.02132 -0.00029 0.00000 0.00209 0.00209 -2.01922 D22 -2.09220 0.00020 0.00000 0.00326 0.00326 -2.08894 D23 0.07162 0.00023 0.00000 0.00551 0.00552 0.07714 D24 2.10510 0.00016 0.00000 0.00461 0.00461 2.10971 D25 2.16030 0.00000 0.00000 0.00372 0.00372 2.16402 D26 -1.95906 0.00003 0.00000 0.00597 0.00597 -1.95309 D27 0.07442 -0.00004 0.00000 0.00507 0.00507 0.07949 D28 -0.54062 0.00031 0.00000 0.00710 0.00710 -0.53352 D29 1.65096 0.00065 0.00000 0.00631 0.00631 1.65727 D30 -2.57182 0.00056 0.00000 0.00436 0.00436 -2.56746 D31 -0.61430 0.00027 0.00000 -0.00212 -0.00212 -0.61642 D32 2.92315 0.00018 0.00000 -0.00651 -0.00651 2.91664 D33 -2.77608 0.00019 0.00000 -0.00355 -0.00355 -2.77963 D34 0.76136 0.00010 0.00000 -0.00794 -0.00793 0.75343 D35 1.48899 0.00022 0.00000 -0.00291 -0.00291 1.48608 D36 -1.25675 0.00013 0.00000 -0.00730 -0.00730 -1.26405 D37 -0.42692 -0.00161 0.00000 -0.00191 -0.00190 -0.42882 D38 -0.00074 -0.00007 0.00000 -0.00546 -0.00546 -0.00620 D39 2.67715 -0.00047 0.00000 -0.01556 -0.01556 2.66158 D40 -3.13027 0.00011 0.00000 -0.00660 -0.00659 -3.13687 D41 -0.45239 -0.00029 0.00000 -0.01670 -0.01670 -0.46909 D42 0.00108 -0.00016 0.00000 0.00190 0.00191 0.00299 D43 3.13314 -0.00031 0.00000 0.00278 0.00278 3.13593 D44 0.00011 0.00026 0.00000 0.00657 0.00657 0.00667 D45 2.64670 -0.00006 0.00000 0.01094 0.01094 2.65764 D46 -2.63965 0.00037 0.00000 0.01715 0.01714 -2.62251 D47 0.00694 0.00004 0.00000 0.02152 0.02151 0.02845 D48 2.50186 -0.00137 0.00000 0.00236 0.00236 2.50422 D49 -1.20035 -0.00164 0.00000 -0.00954 -0.00954 -1.20989 D50 0.00056 -0.00037 0.00000 -0.00565 -0.00565 -0.00510 D51 3.13500 -0.00020 0.00000 -0.00778 -0.00778 3.12722 D52 -2.67858 -0.00008 0.00000 -0.00957 -0.00958 -2.68815 D53 0.45587 0.00009 0.00000 -0.01170 -0.01171 0.44416 D54 -0.00102 0.00032 0.00000 0.00220 0.00220 0.00119 D55 -3.13694 0.00019 0.00000 0.00389 0.00388 -3.13306 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.038907 0.001800 NO RMS Displacement 0.006873 0.001200 NO Predicted change in Energy=-1.630474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104810 0.673875 -1.414008 2 6 0 -1.075004 -0.723725 -1.445639 3 6 0 0.061579 -1.371229 -0.966463 4 6 0 1.404991 -0.747372 -1.136593 5 6 0 1.370730 0.775081 -1.160133 6 6 0 0.013344 1.342821 -0.920091 7 1 0 -2.041822 1.213889 -1.621640 8 1 0 -1.984351 -1.293313 -1.691026 9 1 0 0.049002 -2.462233 -0.809074 10 1 0 2.095811 -1.096539 -0.322668 11 1 0 2.102140 1.186875 -0.415564 12 1 0 -0.036540 2.423246 -0.708184 13 1 0 1.837321 -1.121395 -2.106188 14 1 0 1.708173 1.134467 -2.172928 15 6 0 -1.539486 -1.194401 1.394992 16 6 0 -0.142340 -0.769797 1.097637 17 6 0 -0.128925 0.638680 1.120770 18 6 0 -1.512728 1.083404 1.441017 19 1 0 0.693344 -1.428770 1.344839 20 1 0 0.729176 1.269762 1.365965 21 8 0 -2.334861 -0.049679 1.598371 22 8 0 -2.105015 -2.270633 1.502816 23 8 0 -2.052843 2.167000 1.595689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398275 0.000000 3 C 2.396500 1.393088 0.000000 4 C 2.897586 2.499289 1.490938 0.000000 5 C 2.490581 2.882629 2.521513 1.523021 0.000000 6 C 1.393453 2.394017 2.714875 2.520410 1.490787 7 H 1.101234 2.172570 3.396526 3.995289 3.471462 8 H 2.172592 1.100707 2.171841 3.477511 3.977017 9 H 3.395939 2.165875 1.102370 2.210593 3.514315 10 H 3.816984 3.384394 2.151285 1.123221 2.174869 11 H 3.397733 3.847817 3.318324 2.178810 1.122015 12 H 2.167876 3.394948 3.804520 3.509183 2.213846 13 H 3.515429 3.012658 2.124771 1.125574 2.170103 14 H 2.949742 3.424603 3.231925 2.169615 1.126401 15 C 3.401452 2.916584 2.858521 3.908798 4.344752 16 C 3.052688 2.709288 2.159586 2.717816 3.126268 17 C 2.716375 3.055760 2.903888 3.061001 2.733146 18 C 2.912951 3.433672 3.781485 4.302197 3.895558 19 H 3.907136 3.378004 2.396780 2.669879 3.404511 20 H 3.383318 3.890267 3.586187 3.284563 2.652823 21 O 3.333315 3.362674 3.750706 4.685435 4.692651 22 O 4.263613 3.485288 3.405936 4.648327 5.333711 23 O 3.490913 4.308380 4.853295 5.283517 4.610081 6 7 8 9 10 6 C 0.000000 7 H 2.175430 0.000000 8 H 3.396222 2.508820 0.000000 9 H 3.806841 4.306470 2.505741 0.000000 10 H 3.262525 4.913798 4.307998 2.508214 0.000000 11 H 2.154515 4.315989 4.947478 4.205499 2.285312 12 H 1.102139 2.513583 4.309611 4.887269 4.133332 13 H 3.287261 4.553689 3.847998 2.584268 1.802327 14 H 2.117890 3.791132 4.445343 4.189176 2.924229 15 C 3.769401 3.892591 3.119486 2.998099 4.021854 16 C 2.925512 3.864908 3.382856 2.556658 2.670832 17 C 2.163601 3.392764 3.883477 3.656723 3.169219 18 C 2.823300 3.110761 3.959913 4.480341 4.569933 19 H 3.643354 4.823357 4.050294 2.474382 2.204058 20 H 2.396624 4.075209 4.824705 4.372782 3.212251 21 O 3.714266 3.471447 3.534066 4.159209 4.941373 22 O 4.838902 4.680610 3.342206 3.165650 4.728407 23 O 3.358206 3.355555 4.772940 5.624095 5.616237 11 12 13 14 15 11 H 0.000000 12 H 2.487608 0.000000 13 H 2.873404 4.246204 0.000000 14 H 1.801744 2.617336 2.260541 0.000000 15 C 4.712751 4.446297 4.864814 5.357328 0.000000 16 C 3.340065 3.669838 3.782483 4.212744 1.490210 17 C 2.763782 2.557007 4.168603 3.803837 2.329176 18 C 4.065079 2.931445 5.354123 4.841219 2.278427 19 H 3.453306 4.425569 3.648665 4.469312 2.245657 20 H 2.250721 2.493780 4.359067 3.674302 3.349592 21 O 5.027124 4.088745 5.681500 5.654292 1.408678 22 O 5.773621 5.585661 5.466962 6.296523 1.220543 23 O 4.719075 3.072291 6.296890 5.423453 3.406293 16 17 18 19 20 16 C 0.000000 17 C 1.408731 0.000000 18 C 2.330285 1.488370 0.000000 19 H 1.092576 2.236221 3.344701 0.000000 20 H 2.234131 1.093034 2.250888 2.698853 0.000000 21 O 2.361452 2.359681 1.408737 3.337094 3.344138 22 O 2.503752 3.537653 3.406492 2.926518 4.537154 23 O 3.538765 2.502553 1.220585 4.531450 2.932139 21 22 23 21 O 0.000000 22 O 2.234859 0.000000 23 O 2.234548 4.438911 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858111 0.664757 1.452181 2 6 0 -0.874781 -0.733201 1.427506 3 6 0 -1.315131 -1.368220 0.268397 4 6 0 -2.388357 -0.749574 -0.561278 5 6 0 -2.410375 0.771736 -0.492562 6 6 0 -1.300261 1.346125 0.319947 7 1 0 -0.361325 1.199434 2.276827 8 1 0 -0.403060 -1.308747 2.238544 9 1 0 -1.173000 -2.454675 0.147425 10 1 0 -2.283473 -1.077343 -1.630479 11 1 0 -2.398009 1.202813 -1.528389 12 1 0 -1.134688 2.431794 0.227121 13 1 0 -3.376253 -1.149271 -0.199033 14 1 0 -3.376806 1.104084 -0.018922 15 6 0 1.488379 -1.128404 -0.235548 16 6 0 0.290499 -0.712327 -1.018292 17 6 0 0.270656 0.696265 -1.018362 18 6 0 1.458901 1.149811 -0.245305 19 1 0 -0.104860 -1.364836 -1.800368 20 1 0 -0.166534 1.333297 -1.791522 21 8 0 2.168113 0.021588 0.211501 22 8 0 1.981621 -2.201200 0.073557 23 8 0 1.926453 2.237317 0.052277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571949 0.8536556 0.6486651 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2730114487 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513953364751E-01 A.U. after 14 cycles Convg = 0.3779D-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 -0.000396420 -0.001495709 0.000267129 2 6 -0.000487436 0.001325397 0.000018320 3 6 0.000316954 0.000092870 0.000512405 4 6 0.000340623 0.000310015 0.000723062 5 6 -0.000227636 0.000215475 -0.000318255 6 6 0.000036730 -0.000492520 0.000265497 7 1 0.000547958 -0.000124816 0.000164474 8 1 -0.000010666 0.000083430 0.000188024 9 1 -0.000056496 -0.000031995 -0.000172576 10 1 0.000053759 -0.000416558 -0.000546650 11 1 -0.000147127 -0.000042497 0.000168302 12 1 -0.000048013 0.000027550 -0.000192745 13 1 -0.000188086 -0.000063399 -0.000040640 14 1 0.000214110 0.000086383 0.000110483 15 6 0.000054311 -0.000341228 -0.000216590 16 6 -0.000850399 0.000080936 -0.000332255 17 6 0.000601609 0.000520457 -0.000349470 18 6 -0.000099022 0.000310644 -0.000005473 19 1 0.000566402 -0.000055142 -0.000175564 20 1 -0.000074686 -0.000035293 0.000215530 21 8 -0.000120336 -0.000238676 -0.000445045 22 8 0.000025261 0.000147606 0.000089027 23 8 -0.000051394 0.000137069 0.000073011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495709 RMS 0.000376409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002104256 RMS 0.000402541 Search for a saddle point. Step number 24 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 21 22 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 --- -0.26483 0.00281 0.00391 0.00975 0.01483 Eigenvalues --- 0.01999 0.02357 0.02401 0.02901 0.03151 Eigenvalues --- 0.03761 0.04137 0.04188 0.04631 0.05097 Eigenvalues --- 0.05234 0.05601 0.06216 0.07513 0.08114 Eigenvalues --- 0.08847 0.09003 0.09403 0.09574 0.10588 Eigenvalues --- 0.10999 0.11302 0.12360 0.13747 0.14936 Eigenvalues --- 0.17358 0.18483 0.19633 0.22054 0.25032 Eigenvalues --- 0.27041 0.29307 0.31601 0.31755 0.32294 Eigenvalues --- 0.33164 0.34288 0.35016 0.35532 0.36683 Eigenvalues --- 0.37107 0.38323 0.39534 0.40684 0.41665 Eigenvalues --- 0.43799 0.46529 0.48272 0.52470 0.59787 Eigenvalues --- 0.68277 0.75632 0.89004 1.16488 1.18973 Eigenvalues --- 1.38170 2.20678 6.78885 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D31 1 -0.25512 -0.23731 -0.22905 0.22772 0.21300 D13 R16 D7 R2 D9 1 -0.20835 0.20216 -0.19984 -0.19469 0.19358 RFO step: Lambda0=6.473476035D-06 Lambda=-3.29182985D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532701 RMS(Int)= 0.00001848 Iteration 2 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 -0.00166 0.00000 -0.00217 -0.00216 2.64019 R2 2.63324 0.00009 0.00000 -0.00050 -0.00050 2.63275 R3 2.08103 -0.00030 0.00000 -0.00096 -0.00096 2.08007 R4 2.63255 0.00018 0.00000 0.00020 0.00020 2.63276 R5 2.08003 -0.00008 0.00000 0.00007 0.00007 2.08010 R6 2.81746 0.00017 0.00000 0.00020 0.00020 2.81767 R7 2.08318 0.00001 0.00000 -0.00005 -0.00005 2.08313 R8 2.87809 -0.00013 0.00000 0.00049 0.00049 2.87858 R9 2.12258 -0.00058 0.00000 -0.00134 -0.00134 2.12124 R10 2.12703 -0.00002 0.00000 0.00008 0.00008 2.12710 R11 2.81718 0.00000 0.00000 -0.00001 -0.00001 2.81717 R12 2.12030 0.00000 0.00000 0.00021 0.00021 2.12052 R13 2.12859 -0.00001 0.00000 -0.00025 -0.00025 2.12834 R14 2.08274 -0.00001 0.00000 0.00013 0.00013 2.08287 R15 5.87849 -0.00074 0.00000 -0.00227 -0.00227 5.87622 R16 4.16507 -0.00051 0.00000 0.00574 0.00574 4.17080 R17 2.81609 -0.00014 0.00000 0.00017 0.00017 2.81626 R18 2.66202 0.00006 0.00000 0.00058 0.00058 2.66259 R19 2.30649 -0.00013 0.00000 -0.00012 -0.00012 2.30638 R20 2.66212 0.00055 0.00000 0.00003 0.00003 2.66215 R21 2.06467 0.00069 0.00000 0.00046 0.00046 2.06513 R22 2.81261 0.00029 0.00000 0.00031 0.00031 2.81292 R23 2.06554 -0.00003 0.00000 -0.00020 -0.00020 2.06533 R24 2.66213 0.00035 0.00000 0.00018 0.00018 2.66231 R25 2.30657 0.00015 0.00000 -0.00001 -0.00001 2.30656 A1 2.06093 0.00004 0.00000 0.00049 0.00048 2.06141 A2 2.09903 -0.00002 0.00000 -0.00207 -0.00206 2.09696 A3 2.11086 0.00001 0.00000 0.00164 0.00164 2.11250 A4 2.06483 0.00002 0.00000 -0.00002 -0.00003 2.06481 A5 2.09978 -0.00005 0.00000 0.00009 0.00009 2.09987 A6 2.10621 0.00006 0.00000 -0.00015 -0.00015 2.10605 A7 2.09602 0.00022 0.00000 -0.00015 -0.00016 2.09586 A8 2.09417 -0.00027 0.00000 -0.00022 -0.00022 2.09395 A9 2.02716 0.00000 0.00000 -0.00073 -0.00072 2.02644 A10 1.98206 -0.00023 0.00000 -0.00068 -0.00069 1.98137 A11 1.91922 -0.00057 0.00000 0.00137 0.00137 1.92059 A12 1.88110 0.00005 0.00000 -0.00170 -0.00169 1.87940 A13 1.91323 0.00091 0.00000 -0.00010 -0.00009 1.91314 A14 1.90445 0.00005 0.00000 0.00089 0.00089 1.90534 A15 1.85948 -0.00023 0.00000 0.00025 0.00025 1.85973 A16 1.98088 -0.00029 0.00000 0.00031 0.00029 1.98117 A17 1.91979 0.00014 0.00000 -0.00046 -0.00046 1.91934 A18 1.90297 0.00004 0.00000 0.00037 0.00037 1.90334 A19 1.92508 0.00007 0.00000 -0.00159 -0.00159 1.92349 A20 1.87134 0.00009 0.00000 0.00164 0.00165 1.87299 A21 1.85906 -0.00005 0.00000 -0.00022 -0.00022 1.85884 A22 2.08373 0.00030 0.00000 0.00244 0.00243 2.08616 A23 2.09721 -0.00014 0.00000 -0.00114 -0.00113 2.09608 A24 2.03253 -0.00019 0.00000 -0.00054 -0.00054 2.03199 A25 1.77597 -0.00170 0.00000 -0.00372 -0.00373 1.77224 A26 1.90354 -0.00013 0.00000 -0.00055 -0.00055 1.90298 A27 2.35079 0.00014 0.00000 0.00135 0.00135 2.35214 A28 2.02881 -0.00002 0.00000 -0.00078 -0.00078 2.02803 A29 1.86558 0.00023 0.00000 0.00040 0.00040 1.86597 A30 2.09452 0.00045 0.00000 -0.00071 -0.00070 2.09382 A31 2.20437 -0.00079 0.00000 0.00023 0.00023 2.20460 A32 1.86860 -0.00021 0.00000 0.00003 0.00003 1.86863 A33 2.19990 0.00005 0.00000 0.00046 0.00046 2.20036 A34 2.10496 0.00001 0.00000 -0.00012 -0.00012 2.10484 A35 1.90318 -0.00012 0.00000 -0.00028 -0.00028 1.90290 A36 2.35174 0.00006 0.00000 -0.00003 -0.00003 2.35171 A37 2.02824 0.00007 0.00000 0.00030 0.00030 2.02854 A38 1.79734 -0.00014 0.00000 0.00368 0.00368 1.80101 A39 1.88386 0.00022 0.00000 0.00043 0.00043 1.88429 D1 0.01436 -0.00023 0.00000 0.00116 0.00116 0.01552 D2 2.98879 -0.00007 0.00000 0.00056 0.00056 2.98935 D3 -2.96051 -0.00038 0.00000 0.00060 0.00060 -2.95991 D4 0.01391 -0.00021 0.00000 0.00001 0.00001 0.01392 D5 0.59943 0.00021 0.00000 -0.00490 -0.00490 0.59453 D6 -2.94832 0.00007 0.00000 -0.00290 -0.00290 -2.95122 D7 -2.71007 0.00036 0.00000 -0.00471 -0.00471 -2.71478 D8 0.02538 0.00021 0.00000 -0.00271 -0.00271 0.02266 D9 -0.58710 0.00011 0.00000 -0.00194 -0.00194 -0.58903 D10 2.95084 0.00026 0.00000 0.00139 0.00139 2.95224 D11 2.72230 -0.00004 0.00000 -0.00136 -0.00137 2.72094 D12 -0.02294 0.00010 0.00000 0.00197 0.00197 -0.02098 D13 0.51872 0.00002 0.00000 0.00637 0.00637 0.52509 D14 2.66969 0.00062 0.00000 0.00679 0.00679 2.67648 D15 -1.59316 0.00007 0.00000 0.00687 0.00687 -1.58628 D16 -3.00457 -0.00018 0.00000 0.00327 0.00327 -3.00130 D17 -0.85360 0.00042 0.00000 0.00369 0.00369 -0.84991 D18 1.16674 -0.00013 0.00000 0.00377 0.00377 1.17051 D19 0.06530 -0.00018 0.00000 -0.00975 -0.00974 0.05556 D20 2.23138 -0.00019 0.00000 -0.01197 -0.01197 2.21942 D21 -2.01922 -0.00014 0.00000 -0.01228 -0.01228 -2.03150 D22 -2.08894 0.00003 0.00000 -0.01097 -0.01097 -2.09991 D23 0.07714 0.00003 0.00000 -0.01320 -0.01320 0.06394 D24 2.10971 0.00007 0.00000 -0.01351 -0.01350 2.09621 D25 2.16402 -0.00023 0.00000 -0.01173 -0.01173 2.15229 D26 -1.95309 -0.00024 0.00000 -0.01395 -0.01395 -1.96704 D27 0.07949 -0.00019 0.00000 -0.01426 -0.01426 0.06523 D28 -0.53352 -0.00039 0.00000 -0.00665 -0.00664 -0.54016 D29 1.65727 -0.00044 0.00000 -0.00663 -0.00663 1.65064 D30 -2.56746 -0.00003 0.00000 -0.00549 -0.00549 -2.57295 D31 -0.61642 0.00009 0.00000 0.00953 0.00953 -0.60689 D32 2.91664 0.00023 0.00000 0.00778 0.00778 2.92441 D33 -2.77963 0.00006 0.00000 0.01114 0.01115 -2.76848 D34 0.75343 0.00019 0.00000 0.00939 0.00939 0.76282 D35 1.48608 0.00003 0.00000 0.01131 0.01131 1.49739 D36 -1.26405 0.00016 0.00000 0.00956 0.00956 -1.25450 D37 -0.42882 -0.00210 0.00000 0.00708 0.00708 -0.42174 D38 -0.00620 0.00002 0.00000 0.00463 0.00463 -0.00156 D39 2.66158 -0.00042 0.00000 0.00461 0.00461 2.66619 D40 -3.13687 0.00017 0.00000 0.00316 0.00316 -3.13370 D41 -0.46909 -0.00027 0.00000 0.00314 0.00314 -0.46595 D42 0.00299 -0.00020 0.00000 -0.00328 -0.00328 -0.00029 D43 3.13593 -0.00032 0.00000 -0.00211 -0.00211 3.13382 D44 0.00667 0.00016 0.00000 -0.00400 -0.00400 0.00267 D45 2.65764 -0.00014 0.00000 -0.00330 -0.00330 2.65434 D46 -2.62251 0.00017 0.00000 -0.00365 -0.00365 -2.62616 D47 0.02845 -0.00014 0.00000 -0.00294 -0.00295 0.02551 D48 2.50422 -0.00079 0.00000 -0.00329 -0.00329 2.50093 D49 -1.20989 -0.00092 0.00000 -0.00335 -0.00335 -1.21324 D50 -0.00510 -0.00029 0.00000 0.00214 0.00214 -0.00296 D51 3.12722 -0.00012 0.00000 0.00125 0.00125 3.12847 D52 -2.68815 -0.00002 0.00000 0.00129 0.00129 -2.68686 D53 0.44416 0.00015 0.00000 0.00040 0.00040 0.44456 D54 0.00119 0.00031 0.00000 0.00078 0.00078 0.00197 D55 -3.13306 0.00016 0.00000 0.00149 0.00149 -3.13158 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.024726 0.001800 NO RMS Displacement 0.005339 0.001200 NO Predicted change in Energy=-1.325928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105007 0.673370 -1.415041 2 6 0 -1.075867 -0.723081 -1.447404 3 6 0 0.060297 -1.371402 -0.968025 4 6 0 1.404324 -0.748989 -1.139526 5 6 0 1.371541 0.773853 -1.155704 6 6 0 0.013275 1.342022 -0.921760 7 1 0 -2.042442 1.211695 -1.622458 8 1 0 -1.985485 -1.292226 -1.692967 9 1 0 0.047350 -2.462651 -0.812563 10 1 0 2.097951 -1.102394 -0.330811 11 1 0 2.096941 1.180817 -0.402480 12 1 0 -0.036842 2.423003 -0.712396 13 1 0 1.831145 -1.119828 -2.112824 14 1 0 1.718372 1.138385 -2.163327 15 6 0 -1.536591 -1.194471 1.399521 16 6 0 -0.140994 -0.767474 1.097907 17 6 0 -0.129420 0.641045 1.120557 18 6 0 -1.514264 1.084182 1.439262 19 1 0 0.696266 -1.425590 1.343132 20 1 0 0.727415 1.273677 1.365714 21 8 0 -2.334247 -0.050257 1.598897 22 8 0 -2.100720 -2.270865 1.512263 23 8 0 -2.056111 2.167192 1.591931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397130 0.000000 3 C 2.395589 1.393194 0.000000 4 C 2.897542 2.499361 1.491046 0.000000 5 C 2.492115 2.883696 2.521250 1.523280 0.000000 6 C 1.393189 2.393153 2.714225 2.520866 1.490782 7 H 1.100728 2.169855 3.394434 3.994709 3.473449 8 H 2.171648 1.100742 2.171873 3.477385 3.978311 9 H 3.394928 2.165813 1.102344 2.210186 3.513714 10 H 3.819402 3.385820 2.151847 1.122513 2.174494 11 H 3.396358 3.844919 3.313847 2.178786 1.122129 12 H 2.167002 3.393767 3.804246 3.510119 2.213541 13 H 3.510477 3.008473 2.123619 1.125614 2.171023 14 H 2.957640 3.432983 3.236818 2.170017 1.126268 15 C 3.405416 2.922235 2.861229 3.910780 4.342891 16 C 3.052910 2.711930 2.161786 2.719274 3.121251 17 C 2.716997 3.057945 2.906563 3.064726 2.729815 18 C 2.912612 3.433837 3.782085 4.304512 3.893331 19 H 3.906115 3.379506 2.397674 2.668843 3.396722 20 H 3.383893 3.892621 3.589961 3.290229 2.649957 21 O 3.334440 3.363950 3.750780 4.686587 4.690400 22 O 4.269552 3.493649 3.410404 4.651174 5.333380 23 O 3.489696 4.307216 4.853267 5.285790 4.608654 6 7 8 9 10 6 C 0.000000 7 H 2.175761 0.000000 8 H 3.395448 2.505562 0.000000 9 H 3.806392 4.303950 2.505479 0.000000 10 H 3.266537 4.915915 4.308824 2.507459 0.000000 11 H 2.153440 4.315530 4.944442 4.200459 2.284336 12 H 1.102209 2.513545 4.308324 4.887406 4.139007 13 H 3.283899 4.547652 3.843523 2.583753 1.801960 14 H 2.119035 3.800215 4.455072 4.193369 2.919467 15 C 3.771502 3.895880 3.126428 3.001744 4.026466 16 C 2.924521 3.864324 3.386221 2.561053 2.676991 17 C 2.163976 3.392554 3.885671 3.660756 3.179188 18 C 2.823878 3.109560 3.959827 4.482118 4.578469 19 H 3.640863 4.821879 4.053082 2.478630 2.207093 20 H 2.397332 4.074938 4.826926 4.378073 3.225257 21 O 3.715241 3.472002 3.535603 4.160143 4.947237 22 O 4.842148 4.685946 3.353284 3.171088 4.731922 23 O 3.358855 3.353424 4.771071 5.625085 5.625243 11 12 13 14 15 11 H 0.000000 12 H 2.488394 0.000000 13 H 2.879044 4.242903 0.000000 14 H 1.801582 2.614616 2.261592 0.000000 15 C 4.700187 4.449220 4.866600 5.360120 0.000000 16 C 3.324959 3.669767 3.784479 4.210129 1.490298 17 C 2.750942 2.558059 4.171241 3.800734 2.329607 18 C 4.054893 2.933403 5.354134 4.840612 2.279109 19 H 3.435463 4.424287 3.650352 4.462502 2.245495 20 H 2.238467 2.494711 4.364323 3.668028 3.349420 21 O 5.015624 4.091108 5.680788 5.656051 1.408982 22 O 5.762005 5.589374 5.470439 6.302254 1.220482 23 O 4.711523 3.074542 6.296068 5.422833 3.407007 16 17 18 19 20 16 C 0.000000 17 C 1.408749 0.000000 18 C 2.330456 1.488535 0.000000 19 H 1.092820 2.236577 3.345839 0.000000 20 H 2.234312 1.092928 2.250876 2.699541 0.000000 21 O 2.361303 2.359654 1.408832 3.337809 3.343793 22 O 2.504476 3.538174 3.406699 2.926812 4.536915 23 O 3.538926 2.502689 1.220580 4.532721 2.932160 21 22 23 21 O 0.000000 22 O 2.234533 0.000000 23 O 2.234835 4.438996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859813 0.667770 1.451179 2 6 0 -0.876876 -0.729107 1.430766 3 6 0 -1.316056 -1.367542 0.272961 4 6 0 -2.389896 -0.752063 -0.558466 5 6 0 -2.407382 0.769976 -0.499520 6 6 0 -1.301492 1.346281 0.317372 7 1 0 -0.363035 1.202573 2.275071 8 1 0 -0.405842 -1.302428 2.243825 9 1 0 -1.175205 -2.454602 0.156242 10 1 0 -2.289897 -1.086726 -1.625254 11 1 0 -2.383658 1.194023 -1.538170 12 1 0 -1.137258 2.432186 0.224085 13 1 0 -3.377015 -1.147577 -0.189450 14 1 0 -3.377050 1.108912 -0.037628 15 6 0 1.489322 -1.129321 -0.236687 16 6 0 0.290118 -0.712502 -1.017175 17 6 0 0.271551 0.696124 -1.018899 18 6 0 1.458980 1.149574 -0.244218 19 1 0 -0.107342 -1.365940 -1.797751 20 1 0 -0.164081 1.333000 -1.792917 21 8 0 2.167735 0.020951 0.212603 22 8 0 1.984617 -2.201551 0.070855 23 8 0 1.926355 2.237030 0.053800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567598 0.8531004 0.6484688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2242473267 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514126201386E-01 A.U. after 13 cycles Convg = 0.5357D-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 -0.000178216 -0.000522384 0.000159716 2 6 -0.000197953 -0.000268686 0.000339420 3 6 0.000305513 0.000009581 0.000260096 4 6 -0.000162704 0.000622851 0.000443434 5 6 -0.000183909 0.000075697 -0.000329074 6 6 0.000085084 -0.000141376 0.000240830 7 1 0.000325433 0.000312737 0.000095199 8 1 -0.000006999 0.000036884 0.000195867 9 1 -0.000099831 -0.000012915 -0.000000365 10 1 0.000210769 -0.000565753 -0.000239660 11 1 -0.000049229 -0.000034280 0.000075152 12 1 0.000000233 0.000018317 -0.000128612 13 1 -0.000105069 0.000030981 -0.000052885 14 1 0.000126534 0.000070455 0.000070598 15 6 -0.000019840 0.000177768 -0.000608964 16 6 -0.000759220 -0.000017418 0.000042625 17 6 0.000271511 0.000112787 -0.000400036 18 6 -0.000053659 0.000018434 0.000116715 19 1 0.000465563 0.000087611 -0.000262398 20 1 -0.000040648 0.000006019 0.000198918 21 8 -0.000017434 -0.000160425 -0.000356241 22 8 0.000141980 0.000067040 0.000104018 23 8 -0.000057908 0.000076075 0.000035648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759220 RMS 0.000243509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001731279 RMS 0.000350033 Search for a saddle point. Step number 25 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 21 22 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 --- -0.26311 0.00120 0.00716 0.01040 0.01488 Eigenvalues --- 0.02011 0.02277 0.02387 0.02918 0.03142 Eigenvalues --- 0.03762 0.04164 0.04186 0.04660 0.05122 Eigenvalues --- 0.05224 0.05606 0.06251 0.07534 0.08118 Eigenvalues --- 0.08852 0.08991 0.09409 0.09589 0.10591 Eigenvalues --- 0.11006 0.11302 0.12318 0.13744 0.14935 Eigenvalues --- 0.17379 0.18495 0.19627 0.22003 0.25041 Eigenvalues --- 0.27024 0.29311 0.31592 0.31750 0.32319 Eigenvalues --- 0.33162 0.34268 0.35014 0.35544 0.36667 Eigenvalues --- 0.37106 0.38332 0.39545 0.40679 0.41658 Eigenvalues --- 0.43802 0.46492 0.48283 0.52486 0.59798 Eigenvalues --- 0.68307 0.75644 0.88998 1.16491 1.18973 Eigenvalues --- 1.38220 2.20177 6.78097 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D13 1 -0.25537 -0.23106 -0.22758 0.22745 -0.21745 D31 R16 D9 R2 D7 1 0.20410 0.20215 0.19996 -0.19503 -0.18832 RFO step: Lambda0=1.571332608D-06 Lambda=-3.11123957D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01132285 RMS(Int)= 0.00008991 Iteration 2 RMS(Cart)= 0.00014074 RMS(Int)= 0.00001777 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64019 -0.00007 0.00000 0.00165 0.00167 2.64186 R2 2.63275 0.00012 0.00000 -0.00054 -0.00052 2.63222 R3 2.08007 0.00011 0.00000 0.00041 0.00041 2.08048 R4 2.63276 -0.00007 0.00000 -0.00017 -0.00017 2.63259 R5 2.08010 -0.00006 0.00000 -0.00002 -0.00002 2.08008 R6 2.81767 0.00009 0.00000 -0.00017 -0.00018 2.81749 R7 2.08313 0.00001 0.00000 -0.00010 -0.00010 2.08303 R8 2.87858 -0.00013 0.00000 0.00064 0.00062 2.87920 R9 2.12124 -0.00024 0.00000 0.00073 0.00073 2.12197 R10 2.12710 0.00000 0.00000 0.00006 0.00006 2.12716 R11 2.81717 -0.00011 0.00000 -0.00030 -0.00031 2.81686 R12 2.12052 0.00001 0.00000 0.00059 0.00059 2.12110 R13 2.12834 0.00000 0.00000 -0.00047 -0.00047 2.12787 R14 2.08287 -0.00001 0.00000 0.00028 0.00028 2.08316 R15 5.87622 -0.00072 0.00000 0.02096 0.02096 5.89718 R16 4.17080 -0.00040 0.00000 0.02793 0.02793 4.19873 R17 2.81626 -0.00033 0.00000 0.00055 0.00055 2.81681 R18 2.66259 -0.00014 0.00000 -0.00113 -0.00113 2.66146 R19 2.30638 -0.00012 0.00000 0.00015 0.00015 2.30653 R20 2.66215 0.00015 0.00000 -0.00046 -0.00046 2.66169 R21 2.06513 0.00050 0.00000 0.00036 0.00036 2.06549 R22 2.81292 0.00019 0.00000 -0.00003 -0.00003 2.81289 R23 2.06533 0.00002 0.00000 0.00003 0.00003 2.06536 R24 2.66231 0.00005 0.00000 0.00050 0.00050 2.66281 R25 2.30656 0.00010 0.00000 -0.00006 -0.00006 2.30650 A1 2.06141 -0.00005 0.00000 0.00044 0.00043 2.06184 A2 2.09696 0.00030 0.00000 -0.00021 -0.00020 2.09676 A3 2.11250 -0.00023 0.00000 -0.00026 -0.00026 2.11225 A4 2.06481 0.00000 0.00000 -0.00034 -0.00036 2.06445 A5 2.09987 0.00001 0.00000 -0.00113 -0.00112 2.09876 A6 2.10605 0.00003 0.00000 0.00186 0.00187 2.10792 A7 2.09586 0.00004 0.00000 -0.00377 -0.00382 2.09204 A8 2.09395 -0.00023 0.00000 -0.00064 -0.00062 2.09333 A9 2.02644 0.00017 0.00000 0.00280 0.00282 2.02926 A10 1.98137 0.00007 0.00000 0.00096 0.00088 1.98225 A11 1.92059 -0.00083 0.00000 0.00352 0.00355 1.92414 A12 1.87940 0.00018 0.00000 -0.00290 -0.00288 1.87653 A13 1.91314 0.00092 0.00000 -0.00395 -0.00393 1.90921 A14 1.90534 -0.00023 0.00000 -0.00044 -0.00042 1.90492 A15 1.85973 -0.00014 0.00000 0.00296 0.00294 1.86267 A16 1.98117 -0.00007 0.00000 0.00018 0.00008 1.98125 A17 1.91934 0.00009 0.00000 -0.00145 -0.00143 1.91791 A18 1.90334 -0.00004 0.00000 0.00173 0.00175 1.90509 A19 1.92349 0.00001 0.00000 -0.00224 -0.00221 1.92128 A20 1.87299 0.00004 0.00000 0.00335 0.00338 1.87637 A21 1.85884 -0.00003 0.00000 -0.00151 -0.00152 1.85732 A22 2.08616 0.00011 0.00000 0.00332 0.00327 2.08943 A23 2.09608 0.00001 0.00000 -0.00276 -0.00275 2.09333 A24 2.03199 -0.00014 0.00000 0.00026 0.00029 2.03228 A25 1.77224 -0.00173 0.00000 -0.01355 -0.01355 1.75869 A26 1.90298 0.00007 0.00000 0.00118 0.00118 1.90416 A27 2.35214 -0.00012 0.00000 -0.00342 -0.00343 2.34871 A28 2.02803 0.00004 0.00000 0.00221 0.00220 2.03023 A29 1.86597 0.00011 0.00000 -0.00102 -0.00102 1.86495 A30 2.09382 0.00044 0.00000 -0.00182 -0.00182 2.09200 A31 2.20460 -0.00062 0.00000 0.00203 0.00203 2.20664 A32 1.86863 -0.00017 0.00000 0.00052 0.00052 1.86915 A33 2.20036 0.00004 0.00000 0.00191 0.00191 2.20228 A34 2.10484 -0.00004 0.00000 -0.00185 -0.00185 2.10299 A35 1.90290 -0.00004 0.00000 0.00004 0.00004 1.90294 A36 2.35171 0.00005 0.00000 0.00031 0.00031 2.35202 A37 2.02854 -0.00001 0.00000 -0.00036 -0.00036 2.02818 A38 1.80101 0.00034 0.00000 0.00402 0.00402 1.80503 A39 1.88429 0.00002 0.00000 -0.00073 -0.00073 1.88356 D1 0.01552 -0.00034 0.00000 -0.00131 -0.00131 0.01421 D2 2.98935 -0.00006 0.00000 0.00147 0.00148 2.99083 D3 -2.95991 -0.00046 0.00000 -0.00108 -0.00109 -2.96100 D4 0.01392 -0.00018 0.00000 0.00170 0.00170 0.01562 D5 0.59453 0.00017 0.00000 -0.00501 -0.00503 0.58950 D6 -2.95122 0.00006 0.00000 -0.00265 -0.00267 -2.95389 D7 -2.71478 0.00034 0.00000 -0.00524 -0.00525 -2.72002 D8 0.02266 0.00023 0.00000 -0.00288 -0.00289 0.01977 D9 -0.58903 0.00031 0.00000 -0.00598 -0.00596 -0.59499 D10 2.95224 0.00034 0.00000 -0.00201 -0.00200 2.95024 D11 2.72094 0.00004 0.00000 -0.00848 -0.00846 2.71247 D12 -0.02098 0.00007 0.00000 -0.00451 -0.00451 -0.02549 D13 0.52509 0.00002 0.00000 0.02082 0.02082 0.54590 D14 2.67648 0.00064 0.00000 0.01902 0.01902 2.69550 D15 -1.58628 0.00014 0.00000 0.02279 0.02279 -1.56349 D16 -3.00130 -0.00010 0.00000 0.01631 0.01631 -2.98499 D17 -0.84991 0.00053 0.00000 0.01451 0.01451 -0.83540 D18 1.17051 0.00002 0.00000 0.01828 0.01828 1.18879 D19 0.05556 -0.00022 0.00000 -0.02626 -0.02626 0.02930 D20 2.21942 -0.00018 0.00000 -0.03018 -0.03019 2.18922 D21 -2.03150 -0.00019 0.00000 -0.03183 -0.03182 -2.06332 D22 -2.09991 0.00012 0.00000 -0.02855 -0.02854 -2.12846 D23 0.06394 0.00015 0.00000 -0.03247 -0.03248 0.03147 D24 2.09621 0.00015 0.00000 -0.03412 -0.03411 2.06210 D25 2.15229 -0.00010 0.00000 -0.02962 -0.02963 2.12266 D26 -1.96704 -0.00006 0.00000 -0.03355 -0.03356 -2.00060 D27 0.06523 -0.00007 0.00000 -0.03519 -0.03520 0.03004 D28 -0.54016 0.00008 0.00000 -0.00937 -0.00933 -0.54950 D29 1.65064 0.00023 0.00000 -0.00846 -0.00850 1.64215 D30 -2.57295 0.00037 0.00000 -0.00940 -0.00941 -2.58235 D31 -0.60689 0.00015 0.00000 0.01994 0.01994 -0.58695 D32 2.92441 0.00022 0.00000 0.01839 0.01838 2.94279 D33 -2.76848 0.00007 0.00000 0.02344 0.02345 -2.74504 D34 0.76282 0.00014 0.00000 0.02189 0.02189 0.78471 D35 1.49739 0.00008 0.00000 0.02453 0.02453 1.52192 D36 -1.25450 0.00015 0.00000 0.02298 0.02297 -1.23152 D37 -0.42174 -0.00156 0.00000 0.01111 0.01111 -0.41063 D38 -0.00156 -0.00011 0.00000 0.00085 0.00085 -0.00071 D39 2.66619 -0.00043 0.00000 0.00003 0.00004 2.66623 D40 -3.13370 0.00014 0.00000 0.00559 0.00558 -3.12812 D41 -0.46595 -0.00018 0.00000 0.00477 0.00476 -0.46118 D42 -0.00029 -0.00012 0.00000 -0.00107 -0.00107 -0.00136 D43 3.13382 -0.00031 0.00000 -0.00485 -0.00486 3.12896 D44 0.00267 0.00027 0.00000 -0.00030 -0.00030 0.00237 D45 2.65434 -0.00008 0.00000 0.00030 0.00030 2.65464 D46 -2.62616 0.00022 0.00000 0.00203 0.00203 -2.62413 D47 0.02551 -0.00014 0.00000 0.00263 0.00263 0.02814 D48 2.50093 -0.00105 0.00000 -0.00643 -0.00643 2.49449 D49 -1.21324 -0.00114 0.00000 -0.00863 -0.00863 -1.22187 D50 -0.00296 -0.00036 0.00000 -0.00035 -0.00035 -0.00331 D51 3.12847 -0.00013 0.00000 -0.00201 -0.00202 3.12645 D52 -2.68686 -0.00005 0.00000 -0.00213 -0.00212 -2.68899 D53 0.44456 0.00018 0.00000 -0.00379 -0.00379 0.44077 D54 0.00197 0.00029 0.00000 0.00088 0.00088 0.00285 D55 -3.13158 0.00011 0.00000 0.00220 0.00220 -3.12938 Item Value Threshold Converged? Maximum Force 0.001731 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.047943 0.001800 NO RMS Displacement 0.011361 0.001200 NO Predicted change in Energy=-1.506103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103357 0.672678 -1.420823 2 6 0 -1.076490 -0.724814 -1.447922 3 6 0 0.058209 -1.372726 -0.964793 4 6 0 1.401560 -0.752025 -1.146635 5 6 0 1.373818 0.771331 -1.147984 6 6 0 0.014380 1.341670 -0.927551 7 1 0 -2.039717 1.211712 -1.632366 8 1 0 -1.986745 -1.292248 -1.695040 9 1 0 0.042382 -2.463043 -0.803516 10 1 0 2.106674 -1.111335 -0.350011 11 1 0 2.087360 1.166907 -0.377109 12 1 0 -0.036962 2.424192 -0.725799 13 1 0 1.812019 -1.114631 -2.130055 14 1 0 1.741208 1.146650 -2.144015 15 6 0 -1.533103 -1.193432 1.402613 16 6 0 -0.139149 -0.762956 1.096926 17 6 0 -0.132408 0.645352 1.119565 18 6 0 -1.517739 1.084417 1.441689 19 1 0 0.699360 -1.420079 1.341397 20 1 0 0.721804 1.282670 1.361788 21 8 0 -2.334260 -0.052597 1.603080 22 8 0 -2.089624 -2.273256 1.521087 23 8 0 -2.062334 2.165578 1.597371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398013 0.000000 3 C 2.396013 1.393107 0.000000 4 C 2.894748 2.496447 1.490949 0.000000 5 C 2.494107 2.886594 2.522175 1.523609 0.000000 6 C 1.392912 2.393980 2.715005 2.521076 1.490620 7 H 1.100944 2.170704 3.395036 3.991814 3.475742 8 H 2.171751 1.100733 2.172919 3.474651 3.981333 9 H 3.395075 2.165312 1.102294 2.211940 3.514621 10 H 3.825394 3.389298 2.154644 1.122898 2.172158 11 H 3.393269 3.838645 3.303417 2.178254 1.122439 12 H 2.165193 3.393865 3.805623 3.512094 2.213705 13 H 3.492406 2.993451 2.121391 1.125645 2.171023 14 H 2.973081 3.453454 3.251201 2.171427 1.126018 15 C 3.411574 2.924662 2.858151 3.912256 4.337744 16 C 3.054473 2.712253 2.159040 2.721666 3.111708 17 C 2.719754 3.059515 2.907494 3.072683 2.725136 18 C 2.921509 3.437712 3.783162 4.312104 3.894294 19 H 3.906313 3.378955 2.394124 2.670147 3.384404 20 H 3.383228 3.893369 3.592279 3.300641 2.643018 21 O 3.344419 3.367859 3.749750 4.691107 4.690102 22 O 4.278561 3.498447 3.406427 4.649651 5.328122 23 O 3.501127 4.312780 4.856026 5.295332 4.613897 6 7 8 9 10 6 C 0.000000 7 H 2.175538 0.000000 8 H 3.395742 2.505304 0.000000 9 H 3.806837 4.304178 2.506578 0.000000 10 H 3.275435 4.922757 4.312530 2.508802 0.000000 11 H 2.151923 4.313982 4.937886 4.188114 2.278485 12 H 1.102359 2.510578 4.307321 4.888497 4.151667 13 H 3.272757 4.527188 3.827714 2.590277 1.804271 14 H 2.121262 3.815941 4.477437 4.208662 2.906976 15 C 3.775064 3.905441 3.132253 2.993504 4.040594 16 C 2.924300 3.867882 3.389518 2.556351 2.694200 17 C 2.167277 3.395837 3.887783 3.659360 3.202982 18 C 2.833172 3.120654 3.963277 4.478771 4.600856 19 H 3.639311 4.824120 4.056039 2.473873 2.221872 20 H 2.396874 4.073818 4.828109 4.379557 3.252595 21 O 3.723465 3.486165 3.540494 4.153358 4.965621 22 O 4.846685 4.700187 3.363991 3.159945 4.739197 23 O 3.371469 3.367726 4.775170 5.623009 5.648990 11 12 13 14 15 11 H 0.000000 12 H 2.493008 0.000000 13 H 2.890338 4.232486 0.000000 14 H 1.800607 2.608704 2.262433 0.000000 15 C 4.674009 4.455983 4.865777 5.364295 0.000000 16 C 3.294616 3.672966 3.787366 4.205477 1.490591 17 C 2.727531 2.564907 4.175927 3.796405 2.328774 18 C 4.038758 2.947152 5.355413 4.845810 2.278236 19 H 3.401809 4.426499 3.658181 4.452150 2.244773 20 H 2.214025 2.497363 4.373624 3.653538 3.349231 21 O 4.995905 4.103139 5.679423 5.664659 1.408384 22 O 5.734551 5.597137 5.467730 6.309042 1.220562 23 O 4.702752 3.092917 6.297944 5.431677 3.406020 16 17 18 19 20 16 C 0.000000 17 C 1.408506 0.000000 18 C 2.330699 1.488517 0.000000 19 H 1.093012 2.237645 3.346354 0.000000 20 H 2.235168 1.092943 2.249720 2.702919 0.000000 21 O 2.362058 2.359888 1.409097 3.337864 3.343754 22 O 2.503053 3.536975 3.406953 2.922094 4.535870 23 O 3.539124 2.502799 1.220546 4.533147 2.930265 21 22 23 21 O 0.000000 22 O 2.235597 0.000000 23 O 2.234788 4.439574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867284 0.671904 1.451982 2 6 0 -0.881607 -0.725896 1.432256 3 6 0 -1.316031 -1.365302 0.273298 4 6 0 -2.393960 -0.751365 -0.553793 5 6 0 -2.401550 0.771648 -0.511853 6 6 0 -1.305065 1.349339 0.316362 7 1 0 -0.374822 1.208013 2.277903 8 1 0 -0.413971 -1.296818 2.248943 9 1 0 -1.170875 -2.451794 0.157040 10 1 0 -2.309077 -1.094534 -1.619593 11 1 0 -2.353862 1.182603 -1.555267 12 1 0 -1.143192 2.436117 0.227447 13 1 0 -3.378535 -1.136216 -0.167038 14 1 0 -3.377696 1.124353 -0.075214 15 6 0 1.486763 -1.131110 -0.235158 16 6 0 0.288067 -0.710163 -1.014769 17 6 0 0.275568 0.698288 -1.015862 18 6 0 1.465195 1.147014 -0.241838 19 1 0 -0.110536 -1.363421 -1.795181 20 1 0 -0.157672 1.339078 -1.788012 21 8 0 2.169776 0.015409 0.214880 22 8 0 1.978257 -2.206989 0.065994 23 8 0 1.938174 2.232390 0.054779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563131 0.8518039 0.6476907 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1086414724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514169293750E-01 A.U. after 13 cycles Convg = 0.8737D-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 0.000024350 -0.001268214 0.000199691 2 6 -0.000537299 0.000711351 0.000284135 3 6 0.000197421 0.000135561 0.000056751 4 6 0.000214511 0.000894575 0.000685918 5 6 -0.000205945 0.000040757 -0.000108665 6 6 -0.000293853 -0.000029934 -0.000102047 7 1 0.000473337 0.000194095 0.000080225 8 1 0.000035050 -0.000025413 0.000381558 9 1 0.000096501 -0.000043962 -0.000093754 10 1 -0.000192779 -0.000851660 -0.000516663 11 1 0.000068777 0.000030521 -0.000074987 12 1 0.000181813 -0.000092375 0.000103610 13 1 0.000116466 -0.000043760 0.000073601 14 1 -0.000091492 -0.000040480 -0.000049310 15 6 0.000259650 -0.000502270 -0.000340420 16 6 -0.000899731 0.000147417 0.000257701 17 6 0.000329131 0.000269446 -0.000360848 18 6 -0.000059314 0.000059572 -0.000012834 19 1 0.000537301 0.000314389 -0.000301418 20 1 -0.000045395 -0.000071450 0.000291256 21 8 -0.000015090 -0.000145631 -0.000414973 22 8 -0.000157541 0.000274362 -0.000014042 23 8 -0.000035868 0.000043104 -0.000024485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268214 RMS 0.000343403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001488970 RMS 0.000370108 Search for a saddle point. Step number 26 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 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 --- -0.26252 0.00182 0.00762 0.01028 0.01507 Eigenvalues --- 0.02034 0.02212 0.02348 0.02908 0.03121 Eigenvalues --- 0.03762 0.04178 0.04210 0.04646 0.05140 Eigenvalues --- 0.05194 0.05603 0.06259 0.07570 0.08144 Eigenvalues --- 0.08862 0.08992 0.09393 0.09620 0.10603 Eigenvalues --- 0.11000 0.11320 0.12286 0.13727 0.14912 Eigenvalues --- 0.17370 0.18482 0.19610 0.21920 0.25062 Eigenvalues --- 0.26987 0.29309 0.31583 0.31745 0.32329 Eigenvalues --- 0.33161 0.34244 0.35008 0.35550 0.36657 Eigenvalues --- 0.37100 0.38329 0.39545 0.40657 0.41644 Eigenvalues --- 0.43814 0.46454 0.48287 0.52506 0.59729 Eigenvalues --- 0.68290 0.75616 0.88987 1.16418 1.18969 Eigenvalues --- 1.37881 2.18648 6.76028 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D13 1 -0.25523 -0.23410 -0.22887 0.22826 -0.22193 D31 R16 D9 R2 D7 1 0.20155 0.19788 0.19780 -0.19578 -0.18735 RFO step: Lambda0=1.042987798D-06 Lambda=-2.79979701D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302041 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64186 -0.00089 0.00000 -0.00228 -0.00228 2.63958 R2 2.63222 -0.00002 0.00000 -0.00053 -0.00053 2.63169 R3 2.08048 -0.00007 0.00000 -0.00049 -0.00049 2.07999 R4 2.63259 0.00003 0.00000 0.00036 0.00036 2.63295 R5 2.08008 -0.00010 0.00000 -0.00004 -0.00004 2.08004 R6 2.81749 0.00002 0.00000 0.00011 0.00010 2.81759 R7 2.08303 0.00003 0.00000 0.00022 0.00022 2.08326 R8 2.87920 -0.00025 0.00000 -0.00092 -0.00092 2.87828 R9 2.12197 -0.00047 0.00000 -0.00125 -0.00125 2.12071 R10 2.12716 -0.00001 0.00000 0.00021 0.00021 2.12737 R11 2.81686 -0.00011 0.00000 -0.00010 -0.00010 2.81676 R12 2.12110 0.00000 0.00000 -0.00007 -0.00007 2.12103 R13 2.12787 0.00000 0.00000 0.00023 0.00023 2.12810 R14 2.08316 -0.00008 0.00000 -0.00034 -0.00034 2.08281 R15 5.89718 -0.00071 0.00000 -0.01045 -0.01044 5.88674 R16 4.19873 -0.00024 0.00000 -0.00059 -0.00059 4.19814 R17 2.81681 -0.00015 0.00000 -0.00015 -0.00015 2.81666 R18 2.66146 -0.00006 0.00000 0.00122 0.00122 2.66268 R19 2.30653 -0.00017 0.00000 -0.00025 -0.00025 2.30628 R20 2.66169 0.00016 0.00000 0.00028 0.00028 2.66197 R21 2.06549 0.00040 0.00000 0.00081 0.00081 2.06631 R22 2.81289 0.00009 0.00000 0.00023 0.00023 2.81312 R23 2.06536 -0.00001 0.00000 -0.00031 -0.00031 2.06505 R24 2.66281 0.00009 0.00000 -0.00025 -0.00025 2.66256 R25 2.30650 0.00005 0.00000 0.00007 0.00007 2.30656 A1 2.06184 0.00006 0.00000 0.00094 0.00094 2.06278 A2 2.09676 0.00022 0.00000 -0.00049 -0.00050 2.09627 A3 2.11225 -0.00026 0.00000 -0.00081 -0.00081 2.11144 A4 2.06445 -0.00004 0.00000 -0.00061 -0.00061 2.06384 A5 2.09876 0.00015 0.00000 0.00199 0.00199 2.10074 A6 2.10792 -0.00007 0.00000 -0.00199 -0.00199 2.10593 A7 2.09204 0.00023 0.00000 0.00184 0.00184 2.09388 A8 2.09333 -0.00014 0.00000 0.00050 0.00050 2.09383 A9 2.02926 -0.00009 0.00000 -0.00359 -0.00359 2.02567 A10 1.98225 -0.00013 0.00000 -0.00062 -0.00062 1.98164 A11 1.92414 -0.00092 0.00000 -0.00166 -0.00166 1.92249 A12 1.87653 0.00030 0.00000 0.00079 0.00079 1.87732 A13 1.90921 0.00120 0.00000 0.00352 0.00352 1.91274 A14 1.90492 -0.00023 0.00000 0.00065 0.00065 1.90558 A15 1.86267 -0.00025 0.00000 -0.00290 -0.00290 1.85977 A16 1.98125 -0.00008 0.00000 0.00034 0.00034 1.98159 A17 1.91791 0.00014 0.00000 0.00048 0.00048 1.91839 A18 1.90509 -0.00010 0.00000 -0.00067 -0.00067 1.90442 A19 1.92128 0.00002 0.00000 0.00036 0.00036 1.92164 A20 1.87637 0.00004 0.00000 -0.00092 -0.00092 1.87545 A21 1.85732 -0.00001 0.00000 0.00036 0.00036 1.85768 A22 2.08943 0.00016 0.00000 0.00080 0.00080 2.09023 A23 2.09333 0.00018 0.00000 0.00269 0.00269 2.09603 A24 2.03228 -0.00033 0.00000 -0.00216 -0.00216 2.03011 A25 1.75869 -0.00149 0.00000 0.00199 0.00198 1.76068 A26 1.90416 -0.00015 0.00000 -0.00141 -0.00141 1.90275 A27 2.34871 0.00038 0.00000 0.00406 0.00405 2.35276 A28 2.03023 -0.00023 0.00000 -0.00257 -0.00258 2.02765 A29 1.86495 0.00023 0.00000 0.00107 0.00107 1.86603 A30 2.09200 0.00048 0.00000 0.00009 0.00009 2.09209 A31 2.20664 -0.00071 0.00000 -0.00289 -0.00289 2.20375 A32 1.86915 -0.00018 0.00000 -0.00033 -0.00033 1.86882 A33 2.20228 0.00000 0.00000 -0.00037 -0.00037 2.20191 A34 2.10299 0.00005 0.00000 0.00141 0.00141 2.10440 A35 1.90294 -0.00005 0.00000 -0.00031 -0.00032 1.90262 A36 2.35202 0.00003 0.00000 -0.00015 -0.00015 2.35186 A37 2.02818 0.00002 0.00000 0.00044 0.00044 2.02862 A38 1.80503 0.00038 0.00000 -0.00120 -0.00121 1.80382 A39 1.88356 0.00016 0.00000 0.00097 0.00097 1.88453 D1 0.01421 -0.00040 0.00000 0.00042 0.00042 0.01463 D2 2.99083 -0.00014 0.00000 -0.00387 -0.00387 2.98696 D3 -2.96100 -0.00051 0.00000 0.00294 0.00294 -2.95806 D4 0.01562 -0.00025 0.00000 -0.00135 -0.00135 0.01427 D5 0.58950 0.00012 0.00000 -0.00263 -0.00263 0.58687 D6 -2.95389 0.00008 0.00000 0.00064 0.00065 -2.95325 D7 -2.72002 0.00028 0.00000 -0.00514 -0.00514 -2.72517 D8 0.01977 0.00024 0.00000 -0.00187 -0.00187 0.01791 D9 -0.59499 0.00040 0.00000 0.00224 0.00224 -0.59275 D10 2.95024 0.00043 0.00000 0.00658 0.00658 2.95682 D11 2.71247 0.00011 0.00000 0.00616 0.00615 2.71863 D12 -0.02549 0.00015 0.00000 0.01050 0.01050 -0.01499 D13 0.54590 -0.00012 0.00000 -0.00310 -0.00310 0.54280 D14 2.69550 0.00066 0.00000 -0.00020 -0.00020 2.69530 D15 -1.56349 0.00004 0.00000 -0.00408 -0.00408 -1.56758 D16 -2.98499 -0.00017 0.00000 -0.00642 -0.00642 -2.99142 D17 -0.83540 0.00061 0.00000 -0.00352 -0.00352 -0.83892 D18 1.18879 -0.00001 0.00000 -0.00741 -0.00740 1.18139 D19 0.02930 -0.00016 0.00000 0.00131 0.00131 0.03060 D20 2.18922 -0.00009 0.00000 0.00239 0.00240 2.19162 D21 -2.06332 -0.00008 0.00000 0.00272 0.00272 -2.06061 D22 -2.12846 0.00022 0.00000 0.00123 0.00123 -2.12722 D23 0.03147 0.00029 0.00000 0.00232 0.00232 0.03379 D24 2.06210 0.00030 0.00000 0.00264 0.00265 2.06475 D25 2.12266 -0.00003 0.00000 0.00236 0.00236 2.12502 D26 -2.00060 0.00004 0.00000 0.00345 0.00345 -1.99715 D27 0.03004 0.00005 0.00000 0.00377 0.00377 0.03381 D28 -0.54950 0.00020 0.00000 -0.00299 -0.00299 -0.55249 D29 1.64215 0.00023 0.00000 -0.00245 -0.00245 1.63970 D30 -2.58235 0.00046 0.00000 -0.00144 -0.00144 -2.58380 D31 -0.58695 0.00021 0.00000 0.00166 0.00166 -0.58529 D32 2.94279 0.00013 0.00000 -0.00256 -0.00256 2.94024 D33 -2.74504 0.00007 0.00000 0.00051 0.00051 -2.74453 D34 0.78471 0.00000 0.00000 -0.00372 -0.00371 0.78100 D35 1.52192 0.00005 0.00000 0.00040 0.00040 1.52232 D36 -1.23152 -0.00002 0.00000 -0.00382 -0.00382 -1.23534 D37 -0.41063 -0.00127 0.00000 0.00617 0.00617 -0.40445 D38 -0.00071 -0.00001 0.00000 0.00224 0.00224 0.00153 D39 2.66623 -0.00025 0.00000 -0.00174 -0.00174 2.66449 D40 -3.12812 0.00001 0.00000 -0.00479 -0.00480 -3.13292 D41 -0.46118 -0.00023 0.00000 -0.00876 -0.00877 -0.46996 D42 -0.00136 -0.00017 0.00000 -0.00340 -0.00340 -0.00476 D43 3.12896 -0.00018 0.00000 0.00224 0.00222 3.13118 D44 0.00237 0.00018 0.00000 -0.00023 -0.00023 0.00215 D45 2.65464 -0.00009 0.00000 0.00167 0.00167 2.65631 D46 -2.62413 -0.00001 0.00000 0.00292 0.00291 -2.62122 D47 0.02814 -0.00028 0.00000 0.00481 0.00481 0.03295 D48 2.49449 -0.00134 0.00000 -0.00183 -0.00183 2.49266 D49 -1.22187 -0.00125 0.00000 -0.00525 -0.00524 -1.22711 D50 -0.00331 -0.00029 0.00000 -0.00185 -0.00185 -0.00516 D51 3.12645 -0.00006 0.00000 -0.00419 -0.00418 3.12227 D52 -2.68899 -0.00003 0.00000 -0.00306 -0.00306 -2.69204 D53 0.44077 0.00020 0.00000 -0.00539 -0.00539 0.43538 D54 0.00285 0.00028 0.00000 0.00326 0.00326 0.00610 D55 -3.12938 0.00010 0.00000 0.00511 0.00511 -3.12427 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.014146 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy=-1.348762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103789 0.671783 -1.419624 2 6 0 -1.077201 -0.724515 -1.446412 3 6 0 0.058781 -1.371816 -0.964938 4 6 0 1.402465 -0.751381 -1.145682 5 6 0 1.373868 0.771470 -1.148885 6 6 0 0.014322 1.341750 -0.929325 7 1 0 -2.041130 1.210238 -1.626902 8 1 0 -1.987857 -1.293828 -1.687554 9 1 0 0.046205 -2.463043 -0.808807 10 1 0 2.105503 -1.112872 -0.349146 11 1 0 2.087787 1.168894 -0.379366 12 1 0 -0.034702 2.424030 -0.726687 13 1 0 1.815513 -1.115634 -2.127534 14 1 0 1.739881 1.145090 -2.146198 15 6 0 -1.533405 -1.194237 1.400980 16 6 0 -0.139719 -0.762515 1.096218 17 6 0 -0.132519 0.645923 1.119792 18 6 0 -1.518146 1.084807 1.441448 19 1 0 0.699808 -1.417855 1.343882 20 1 0 0.722307 1.282393 1.361343 21 8 0 -2.334894 -0.052416 1.599020 22 8 0 -2.094302 -2.272110 1.515160 23 8 0 -2.061891 2.165855 1.601112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396808 0.000000 3 C 2.394704 1.393295 0.000000 4 C 2.895125 2.497980 1.491004 0.000000 5 C 2.494398 2.886907 2.521302 1.523123 0.000000 6 C 1.392631 2.393377 2.714164 2.520903 1.490568 7 H 1.100685 2.169103 3.393351 3.992226 3.476094 8 H 2.171863 1.100709 2.171862 3.475940 3.982061 9 H 3.394513 2.165886 1.102412 2.209686 3.512893 10 H 3.824980 3.388867 2.152979 1.122234 2.173848 11 H 3.393437 3.839367 3.303781 2.178156 1.122402 12 H 2.166444 3.393839 3.804465 3.510590 2.212075 13 H 3.495471 2.997448 2.122113 1.125754 2.171166 14 H 2.972943 3.452691 3.249044 2.170595 1.126140 15 C 3.409165 2.921713 2.857300 3.911642 4.337978 16 C 3.052229 2.710219 2.158475 2.721135 3.112000 17 C 2.718947 3.058747 2.907571 3.072622 2.726144 18 C 2.920276 3.436250 3.783172 4.312169 3.895093 19 H 3.905959 3.379974 2.396599 2.671300 3.385467 20 H 3.382491 3.892223 3.591194 3.299095 2.643259 21 O 3.339506 3.362762 3.747583 4.689328 4.688783 22 O 4.273240 3.492915 3.405464 4.649740 5.328107 23 O 3.503578 4.314077 4.857672 5.296877 4.616410 6 7 8 9 10 6 C 0.000000 7 H 2.174579 0.000000 8 H 3.395571 2.505367 0.000000 9 H 3.806835 4.303399 2.505328 0.000000 10 H 3.276403 4.921795 4.310415 2.504987 0.000000 11 H 2.152114 4.313469 4.938343 4.188490 2.282035 12 H 1.102178 2.511858 4.308196 4.888433 4.151228 13 H 3.273947 4.531447 3.832879 2.585537 1.801879 14 H 2.120616 3.817062 4.478248 4.204257 2.908860 15 C 3.775846 3.899661 3.123378 2.998032 4.038714 16 C 2.924805 3.862965 3.383385 2.560369 2.693111 17 C 2.169014 3.391987 3.884084 3.662937 3.203104 18 C 2.834615 3.115127 3.958432 4.483089 4.600744 19 H 3.640437 4.821325 4.053212 2.480663 2.221561 20 H 2.398317 4.070798 4.824694 4.381205 3.252121 21 O 3.722237 3.476660 3.530313 4.156729 4.963571 22 O 4.845801 4.690643 3.350484 3.165289 4.738970 23 O 3.375340 3.366557 4.773909 5.628364 5.649843 11 12 13 14 15 11 H 0.000000 12 H 2.490173 0.000000 13 H 2.889514 4.232598 0.000000 14 H 1.800916 2.607652 2.262065 0.000000 15 C 4.676222 4.457010 4.865372 5.363704 0.000000 16 C 3.296889 3.672613 3.786846 4.205368 1.490511 17 C 2.729603 2.565292 4.176486 3.797597 2.329751 18 C 4.040444 2.948717 5.356571 4.846605 2.279454 19 H 3.404018 4.425703 3.658806 4.453212 2.245107 20 H 2.215284 2.497252 4.372401 3.654744 3.350150 21 O 4.996571 4.102753 5.678338 5.662550 1.409028 22 O 5.737562 5.596568 5.467478 6.307437 1.220432 23 O 4.704897 3.097547 6.301209 5.434866 3.407282 16 17 18 19 20 16 C 0.000000 17 C 1.408653 0.000000 18 C 2.330631 1.488639 0.000000 19 H 1.093442 2.236551 3.345468 0.000000 20 H 2.234956 1.092780 2.250575 2.700398 0.000000 21 O 2.361322 2.359617 1.408965 3.337504 3.344351 22 O 2.504952 3.538337 3.406799 2.926797 4.537779 23 O 3.539069 2.502867 1.220580 4.531680 2.930829 21 22 23 21 O 0.000000 22 O 2.234269 0.000000 23 O 2.235008 4.438916 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864030 0.668615 1.452960 2 6 0 -0.878964 -0.727933 1.430527 3 6 0 -1.317129 -1.364199 0.271023 4 6 0 -2.394922 -0.748134 -0.554761 5 6 0 -2.402114 0.774252 -0.507949 6 6 0 -1.304912 1.349478 0.320940 7 1 0 -0.366588 1.202285 2.277128 8 1 0 -0.406299 -1.302517 2.241700 9 1 0 -1.178799 -2.451593 0.153750 10 1 0 -2.309962 -1.091467 -1.619802 11 1 0 -2.356480 1.189023 -1.549903 12 1 0 -1.143345 2.436091 0.231693 13 1 0 -3.380026 -1.134654 -0.170711 14 1 0 -3.377486 1.125065 -0.067758 15 6 0 1.484877 -1.132740 -0.238243 16 6 0 0.286501 -0.708163 -1.016223 17 6 0 0.275341 0.700446 -1.015540 18 6 0 1.465961 1.146634 -0.241340 19 1 0 -0.111827 -1.357762 -1.800423 20 1 0 -0.159141 1.342183 -1.785973 21 8 0 2.167643 0.013349 0.215267 22 8 0 1.975872 -2.207696 0.066463 23 8 0 1.942270 2.231074 0.053511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566421 0.8519565 0.6478052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1383631030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514289105553E-01 A.U. after 13 cycles Convg = 0.4532D-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 -0.000275640 0.000079864 0.000255378 2 6 -0.000093854 -0.000768766 0.000613977 3 6 0.000368786 -0.000212499 -0.000196534 4 6 -0.000129409 0.000638453 0.000302039 5 6 -0.000044950 0.000127507 -0.000314049 6 6 0.000115414 -0.000051133 0.000272482 7 1 0.000276834 0.000375653 -0.000091997 8 1 -0.000031302 0.000074382 0.000145583 9 1 -0.000164446 0.000021896 0.000167119 10 1 0.000122060 -0.000651716 -0.000064653 11 1 0.000055461 0.000021641 -0.000061690 12 1 -0.000075125 0.000020921 0.000009888 13 1 -0.000028573 0.000055344 -0.000031986 14 1 -0.000025465 0.000001722 -0.000002838 15 6 -0.000215291 0.000490594 -0.000963937 16 6 -0.000409335 -0.000240075 0.000728701 17 6 -0.000052992 -0.000023129 -0.000470529 18 6 0.000157719 -0.000149001 0.000093994 19 1 0.000310109 0.000324841 -0.000526455 20 1 -0.000052972 0.000006916 0.000303898 21 8 0.000042443 -0.000104893 -0.000186678 22 8 0.000207161 -0.000023446 0.000160709 23 8 -0.000056632 -0.000015075 -0.000142420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963937 RMS 0.000290099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001396372 RMS 0.000326410 Search for a saddle point. Step number 27 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 23 24 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 --- -0.26216 0.00141 0.00659 0.00835 0.01555 Eigenvalues --- 0.01945 0.02298 0.02545 0.02886 0.03081 Eigenvalues --- 0.03794 0.04178 0.04321 0.04637 0.05137 Eigenvalues --- 0.05194 0.05664 0.06300 0.07577 0.08142 Eigenvalues --- 0.08844 0.09007 0.09400 0.09740 0.10623 Eigenvalues --- 0.10936 0.11382 0.12292 0.13733 0.15005 Eigenvalues --- 0.17376 0.18588 0.19626 0.21953 0.25041 Eigenvalues --- 0.26973 0.29343 0.31576 0.31743 0.32347 Eigenvalues --- 0.33161 0.34229 0.35008 0.35556 0.36645 Eigenvalues --- 0.37098 0.38343 0.39560 0.40653 0.41606 Eigenvalues --- 0.43789 0.46435 0.48299 0.52529 0.59753 Eigenvalues --- 0.68312 0.75604 0.88963 1.16372 1.18968 Eigenvalues --- 1.37638 2.17027 6.75886 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.25571 -0.23999 0.23086 -0.22917 -0.22070 D31 R2 R16 D9 D48 1 0.20334 -0.19548 0.19516 0.19321 -0.18644 RFO step: Lambda0=3.068949703D-08 Lambda=-1.66098902D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00672282 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63958 0.00054 0.00000 0.00149 0.00149 2.64108 R2 2.63169 0.00012 0.00000 0.00025 0.00025 2.63194 R3 2.07999 0.00021 0.00000 -0.00010 -0.00010 2.07989 R4 2.63295 -0.00004 0.00000 -0.00028 -0.00028 2.63267 R5 2.08004 -0.00004 0.00000 0.00008 0.00008 2.08012 R6 2.81759 0.00015 0.00000 -0.00009 -0.00009 2.81750 R7 2.08326 0.00000 0.00000 -0.00003 -0.00003 2.08322 R8 2.87828 0.00006 0.00000 0.00008 0.00007 2.87836 R9 2.12071 -0.00002 0.00000 0.00104 0.00104 2.12175 R10 2.12737 0.00000 0.00000 -0.00015 -0.00015 2.12721 R11 2.81676 0.00002 0.00000 -0.00011 -0.00011 2.81666 R12 2.12103 0.00000 0.00000 -0.00010 -0.00010 2.12093 R13 2.12810 -0.00001 0.00000 0.00000 0.00000 2.12809 R14 2.08281 0.00003 0.00000 0.00026 0.00026 2.08308 R15 5.88674 -0.00071 0.00000 -0.02032 -0.02032 5.86642 R16 4.19814 -0.00029 0.00000 -0.00881 -0.00881 4.18933 R17 2.81666 -0.00031 0.00000 0.00017 0.00017 2.81683 R18 2.66268 -0.00025 0.00000 -0.00061 -0.00061 2.66207 R19 2.30628 -0.00006 0.00000 0.00017 0.00017 2.30645 R20 2.66197 -0.00007 0.00000 0.00012 0.00012 2.66209 R21 2.06631 0.00010 0.00000 -0.00034 -0.00034 2.06596 R22 2.81312 -0.00008 0.00000 0.00003 0.00003 2.81315 R23 2.06505 0.00003 0.00000 0.00001 0.00001 2.06507 R24 2.66256 -0.00010 0.00000 0.00011 0.00011 2.66267 R25 2.30656 -0.00001 0.00000 0.00000 0.00000 2.30656 A1 2.06278 -0.00013 0.00000 -0.00054 -0.00055 2.06223 A2 2.09627 0.00034 0.00000 0.00130 0.00130 2.09757 A3 2.11144 -0.00019 0.00000 -0.00120 -0.00120 2.11023 A4 2.06384 0.00011 0.00000 0.00073 0.00072 2.06456 A5 2.10074 -0.00010 0.00000 -0.00186 -0.00185 2.09889 A6 2.10593 0.00004 0.00000 0.00121 0.00121 2.10714 A7 2.09388 -0.00005 0.00000 0.00132 0.00131 2.09518 A8 2.09383 -0.00021 0.00000 -0.00185 -0.00184 2.09198 A9 2.02567 0.00027 0.00000 0.00165 0.00166 2.02732 A10 1.98164 0.00010 0.00000 0.00102 0.00100 1.98263 A11 1.92249 -0.00082 0.00000 -0.00270 -0.00269 1.91979 A12 1.87732 0.00023 0.00000 0.00083 0.00084 1.87815 A13 1.91274 0.00087 0.00000 0.00052 0.00053 1.91327 A14 1.90558 -0.00031 0.00000 -0.00021 -0.00021 1.90537 A15 1.85977 -0.00010 0.00000 0.00054 0.00053 1.86030 A16 1.98159 0.00006 0.00000 -0.00048 -0.00050 1.98109 A17 1.91839 0.00007 0.00000 -0.00018 -0.00017 1.91822 A18 1.90442 -0.00010 0.00000 0.00066 0.00067 1.90509 A19 1.92164 -0.00001 0.00000 0.00074 0.00075 1.92239 A20 1.87545 -0.00002 0.00000 -0.00063 -0.00063 1.87482 A21 1.85768 -0.00001 0.00000 -0.00010 -0.00010 1.85758 A22 2.09023 0.00002 0.00000 -0.00110 -0.00111 2.08912 A23 2.09603 -0.00002 0.00000 -0.00219 -0.00219 2.09384 A24 2.03011 -0.00003 0.00000 0.00189 0.00189 2.03200 A25 1.76068 -0.00140 0.00000 0.00690 0.00690 1.76757 A26 1.90275 0.00017 0.00000 0.00091 0.00091 1.90366 A27 2.35276 -0.00026 0.00000 -0.00245 -0.00245 2.35031 A28 2.02765 0.00010 0.00000 0.00153 0.00154 2.02919 A29 1.86603 -0.00003 0.00000 -0.00077 -0.00077 1.86526 A30 2.09209 0.00054 0.00000 0.00124 0.00124 2.09333 A31 2.20375 -0.00048 0.00000 -0.00114 -0.00113 2.20262 A32 1.86882 -0.00007 0.00000 0.00023 0.00023 1.86905 A33 2.20191 0.00003 0.00000 0.00150 0.00150 2.20340 A34 2.10440 -0.00009 0.00000 0.00015 0.00015 2.10455 A35 1.90262 0.00005 0.00000 0.00015 0.00014 1.90277 A36 2.35186 0.00001 0.00000 -0.00007 -0.00007 2.35179 A37 2.02862 -0.00006 0.00000 -0.00011 -0.00011 2.02852 A38 1.80382 0.00035 0.00000 -0.00560 -0.00560 1.79822 A39 1.88453 -0.00011 0.00000 -0.00055 -0.00055 1.88399 D1 0.01463 -0.00038 0.00000 -0.00068 -0.00068 0.01395 D2 2.98696 -0.00004 0.00000 0.00000 0.00000 2.98696 D3 -2.95806 -0.00057 0.00000 0.00239 0.00239 -2.95567 D4 0.01427 -0.00023 0.00000 0.00307 0.00307 0.01734 D5 0.58687 0.00016 0.00000 0.00262 0.00262 0.58949 D6 -2.95325 0.00007 0.00000 -0.00095 -0.00095 -2.95420 D7 -2.72517 0.00040 0.00000 -0.00022 -0.00022 -2.72538 D8 0.01791 0.00031 0.00000 -0.00379 -0.00379 0.01412 D9 -0.59275 0.00038 0.00000 0.00521 0.00522 -0.58754 D10 2.95682 0.00028 0.00000 0.00170 0.00170 2.95852 D11 2.71863 0.00005 0.00000 0.00484 0.00484 2.72347 D12 -0.01499 -0.00005 0.00000 0.00133 0.00133 -0.01366 D13 0.54280 -0.00006 0.00000 -0.01122 -0.01122 0.53158 D14 2.69530 0.00053 0.00000 -0.01186 -0.01186 2.68344 D15 -1.56758 0.00011 0.00000 -0.01218 -0.01218 -1.57976 D16 -2.99142 -0.00006 0.00000 -0.00863 -0.00863 -3.00004 D17 -0.83892 0.00053 0.00000 -0.00926 -0.00926 -0.84818 D18 1.18139 0.00011 0.00000 -0.00958 -0.00958 1.17181 D19 0.03060 -0.00017 0.00000 0.01227 0.01227 0.04288 D20 2.19162 -0.00009 0.00000 0.01276 0.01276 2.20438 D21 -2.06061 -0.00012 0.00000 0.01292 0.01292 -2.04768 D22 -2.12722 0.00016 0.00000 0.01467 0.01467 -2.11255 D23 0.03379 0.00024 0.00000 0.01516 0.01516 0.04895 D24 2.06475 0.00021 0.00000 0.01532 0.01532 2.08007 D25 2.12502 -0.00004 0.00000 0.01385 0.01385 2.13887 D26 -1.99715 0.00004 0.00000 0.01433 0.01433 -1.98282 D27 0.03381 0.00001 0.00000 0.01450 0.01450 0.04831 D28 -0.55249 0.00031 0.00000 0.00497 0.00498 -0.54751 D29 1.63970 0.00048 0.00000 0.00475 0.00474 1.64443 D30 -2.58380 0.00051 0.00000 0.00507 0.00507 -2.57872 D31 -0.58529 0.00010 0.00000 -0.00892 -0.00891 -0.59420 D32 2.94024 0.00019 0.00000 -0.00460 -0.00459 2.93565 D33 -2.74453 -0.00002 0.00000 -0.00890 -0.00890 -2.75343 D34 0.78100 0.00007 0.00000 -0.00458 -0.00458 0.77642 D35 1.52232 0.00001 0.00000 -0.00882 -0.00882 1.51349 D36 -1.23534 0.00010 0.00000 -0.00450 -0.00450 -1.23984 D37 -0.40445 -0.00105 0.00000 -0.00396 -0.00396 -0.40841 D38 0.00153 -0.00017 0.00000 -0.00253 -0.00253 -0.00100 D39 2.66449 -0.00029 0.00000 -0.00415 -0.00415 2.66034 D40 -3.13292 0.00012 0.00000 -0.00178 -0.00178 -3.13471 D41 -0.46996 0.00001 0.00000 -0.00340 -0.00340 -0.47336 D42 -0.00476 -0.00002 0.00000 -0.00064 -0.00064 -0.00540 D43 3.13118 -0.00025 0.00000 -0.00125 -0.00125 3.12993 D44 0.00215 0.00028 0.00000 0.00448 0.00448 0.00663 D45 2.65631 -0.00004 0.00000 0.00839 0.00839 2.66470 D46 -2.62122 0.00003 0.00000 0.00538 0.00538 -2.61584 D47 0.03295 -0.00029 0.00000 0.00929 0.00929 0.04223 D48 2.49266 -0.00121 0.00000 -0.00060 -0.00060 2.49206 D49 -1.22711 -0.00113 0.00000 -0.00225 -0.00225 -1.22936 D50 -0.00516 -0.00030 0.00000 -0.00505 -0.00505 -0.01021 D51 3.12227 -0.00002 0.00000 -0.00792 -0.00792 3.11435 D52 -2.69204 -0.00005 0.00000 -0.00914 -0.00914 -2.70119 D53 0.43538 0.00024 0.00000 -0.01201 -0.01201 0.42337 D54 0.00610 0.00019 0.00000 0.00344 0.00344 0.00954 D55 -3.12427 -0.00003 0.00000 0.00571 0.00571 -3.11856 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.028092 0.001800 NO RMS Displacement 0.006712 0.001200 NO Predicted change in Energy=-8.325710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103989 0.672078 -1.414505 2 6 0 -1.076844 -0.724998 -1.441305 3 6 0 0.060543 -1.372573 -0.963956 4 6 0 1.403832 -0.750736 -1.142396 5 6 0 1.374040 0.772087 -1.154303 6 6 0 0.015632 1.341958 -0.927163 7 1 0 -2.042070 1.211264 -1.616181 8 1 0 -1.988981 -1.293003 -1.680120 9 1 0 0.046866 -2.464105 -0.810191 10 1 0 2.102059 -1.107924 -0.338941 11 1 0 2.094178 1.174344 -0.393212 12 1 0 -0.034798 2.424546 -0.725762 13 1 0 1.822891 -1.119895 -2.119766 14 1 0 1.731022 1.140803 -2.156700 15 6 0 -1.535808 -1.193823 1.392219 16 6 0 -0.139783 -0.763582 1.095750 17 6 0 -0.132032 0.644893 1.120661 18 6 0 -1.517801 1.084373 1.440972 19 1 0 0.698320 -1.418472 1.348576 20 1 0 0.722729 1.282169 1.360333 21 8 0 -2.337121 -0.052227 1.589985 22 8 0 -2.096474 -2.272547 1.500295 23 8 0 -2.059527 2.165384 1.607606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397597 0.000000 3 C 2.395772 1.393149 0.000000 4 C 2.896137 2.498753 1.490955 0.000000 5 C 2.493659 2.886255 2.522116 1.523161 0.000000 6 C 1.392764 2.393774 2.715152 2.520475 1.490510 7 H 1.100632 2.170565 3.394494 3.993515 3.475057 8 H 2.171475 1.100752 2.172503 3.477698 3.981330 9 H 3.394894 2.164607 1.102395 2.210736 3.514647 10 H 3.821516 3.386335 2.151388 1.122784 2.174688 11 H 3.394640 3.842055 3.308807 2.178024 1.122350 12 H 2.165336 3.393743 3.805776 3.510791 2.213390 13 H 3.503596 3.004117 2.122643 1.125673 2.170986 14 H 2.967800 3.446319 3.245026 2.171125 1.126138 15 C 3.397904 2.908488 2.851640 3.906672 4.337833 16 C 3.048310 2.704852 2.157172 2.718862 3.116517 17 C 2.715237 3.054987 2.907384 3.070519 2.731281 18 C 2.914615 3.431587 3.783045 4.310146 3.898170 19 H 3.905551 3.378691 2.399306 2.673679 3.394046 20 H 3.377697 3.887977 3.590051 3.295491 2.647223 21 O 3.327490 3.351065 3.743624 4.684928 4.688638 22 O 4.260505 3.476717 3.396352 4.642399 5.325519 23 O 3.503737 4.314607 4.860531 5.297275 4.621559 6 7 8 9 10 6 C 0.000000 7 H 2.173928 0.000000 8 H 3.395355 2.505645 0.000000 9 H 3.807988 4.303674 2.504582 0.000000 10 H 3.271255 4.917701 4.309248 2.507014 0.000000 11 H 2.152569 4.313417 4.941267 4.195673 2.282927 12 H 1.102316 2.508792 4.306948 4.890062 4.146580 13 H 3.278599 4.541566 3.841044 2.583825 1.802614 14 H 2.120091 3.812263 4.470901 4.200575 2.915251 15 C 3.770502 3.884741 3.107164 2.994843 4.029686 16 C 2.923975 3.856590 3.377170 2.561099 2.683796 17 C 2.168246 3.385163 3.879185 3.664159 3.192799 18 C 2.832990 3.104375 3.951600 4.484152 4.591040 19 H 3.642118 4.818198 4.050966 2.485562 2.216897 20 H 2.395037 4.063099 4.819672 4.382070 3.240776 21 O 3.716884 3.458751 3.514870 4.154683 4.953945 22 O 4.839234 4.674646 3.329579 3.157364 4.729357 23 O 3.377776 3.362060 4.772270 5.631590 5.641133 11 12 13 14 15 11 H 0.000000 12 H 2.491211 0.000000 13 H 2.884115 4.237607 0.000000 14 H 1.800804 2.610306 2.262865 0.000000 15 C 4.687513 4.453253 4.860078 5.358869 0.000000 16 C 3.311064 3.673293 3.783991 4.207733 1.490600 17 C 2.743746 2.566300 4.175712 3.802366 2.329207 18 C 4.052002 2.947897 5.357040 4.847812 2.278788 19 H 3.421248 4.428219 3.658306 4.461313 2.245818 20 H 2.228771 2.496130 4.369366 3.661442 3.351499 21 O 5.007390 4.098509 5.675197 5.657804 1.408707 22 O 5.746999 5.591826 5.458468 6.298753 1.220522 23 O 4.715792 3.100209 6.305516 5.439487 3.406603 16 17 18 19 20 16 C 0.000000 17 C 1.408716 0.000000 18 C 2.330890 1.488657 0.000000 19 H 1.093260 2.235822 3.344243 0.000000 20 H 2.235851 1.092786 2.250689 2.700777 0.000000 21 O 2.361904 2.359800 1.409024 3.337485 3.346048 22 O 2.503852 3.537599 3.406947 2.926319 4.539108 23 O 3.539245 2.502848 1.220581 4.529552 2.929532 21 22 23 21 O 0.000000 22 O 2.235123 0.000000 23 O 2.234987 4.439382 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854945 0.665796 1.452918 2 6 0 -0.872593 -0.731421 1.425509 3 6 0 -1.318398 -1.363510 0.266809 4 6 0 -2.395191 -0.741518 -0.555743 5 6 0 -2.405171 0.780475 -0.496949 6 6 0 -1.300499 1.350956 0.325164 7 1 0 -0.350222 1.196796 2.274310 8 1 0 -0.396313 -1.308088 2.233139 9 1 0 -1.183026 -2.451098 0.148064 10 1 0 -2.305008 -1.077018 -1.623427 11 1 0 -2.371712 1.203262 -1.536084 12 1 0 -1.137271 2.437867 0.241003 13 1 0 -3.380968 -1.132483 -0.178211 14 1 0 -3.376187 1.126360 -0.043431 15 6 0 1.478737 -1.133991 -0.238368 16 6 0 0.283565 -0.706179 -1.019667 17 6 0 0.275272 0.702507 -1.015638 18 6 0 1.467535 1.144767 -0.241678 19 1 0 -0.112956 -1.351969 -1.807666 20 1 0 -0.161251 1.348250 -1.781566 21 8 0 2.164101 0.009253 0.217399 22 8 0 1.964175 -2.211739 0.065742 23 8 0 1.949854 2.227590 0.049324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572477 0.8536193 0.6484923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2737475993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514303705176E-01 A.U. after 13 cycles Convg = 0.5692D-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 -0.000107769 -0.000770243 0.000495107 2 6 -0.000361990 0.000325109 0.000125159 3 6 0.000111735 0.000109048 -0.000142575 4 6 0.000091650 0.000366650 0.000434418 5 6 -0.000137464 0.000060398 -0.000004654 6 6 -0.000200665 0.000014964 -0.000140484 7 1 0.000221819 0.000222930 -0.000217775 8 1 0.000067251 -0.000035308 0.000157369 9 1 0.000034012 0.000007557 0.000236852 10 1 0.000125119 -0.000462379 -0.000367257 11 1 -0.000017590 0.000015042 0.000018403 12 1 0.000146896 -0.000068713 0.000112799 13 1 -0.000020350 0.000047379 -0.000019528 14 1 -0.000010004 -0.000044159 -0.000018878 15 6 0.000036530 -0.000120069 -0.000657959 16 6 -0.000652094 0.000154078 0.000829252 17 6 0.000136163 0.000229468 -0.000626934 18 6 0.000273075 -0.000052649 0.000183075 19 1 0.000326028 0.000142693 -0.000627578 20 1 -0.000028928 -0.000129418 0.000498043 21 8 0.000066925 -0.000166008 -0.000167785 22 8 -0.000013468 0.000159627 0.000174277 23 8 -0.000086878 -0.000005998 -0.000273346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829252 RMS 0.000278463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001289694 RMS 0.000272972 Search for a saddle point. Step number 28 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 23 24 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 --- -0.26179 0.00225 0.00604 0.01151 0.01537 Eigenvalues --- 0.01839 0.02311 0.02579 0.02869 0.03060 Eigenvalues --- 0.03811 0.04177 0.04364 0.04609 0.05131 Eigenvalues --- 0.05174 0.05697 0.06329 0.07596 0.08136 Eigenvalues --- 0.08835 0.09008 0.09412 0.09789 0.10621 Eigenvalues --- 0.10915 0.11399 0.12314 0.13738 0.14988 Eigenvalues --- 0.17382 0.18603 0.19657 0.21966 0.25013 Eigenvalues --- 0.26948 0.29365 0.31564 0.31738 0.32361 Eigenvalues --- 0.33161 0.34219 0.35009 0.35560 0.36639 Eigenvalues --- 0.37098 0.38348 0.39570 0.40657 0.41581 Eigenvalues --- 0.43774 0.46416 0.48312 0.52533 0.59777 Eigenvalues --- 0.68317 0.75603 0.88941 1.16304 1.18962 Eigenvalues --- 1.37256 2.15526 6.76383 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.25595 -0.24398 0.23206 -0.23041 -0.21750 D31 R2 R16 D9 D48 1 0.20519 -0.19519 0.19498 0.18872 -0.18670 RFO step: Lambda0=2.302688283D-07 Lambda=-1.41175042D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383158 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64108 -0.00043 0.00000 -0.00062 -0.00062 2.64046 R2 2.63194 0.00007 0.00000 -0.00006 -0.00006 2.63189 R3 2.07989 0.00012 0.00000 0.00015 0.00015 2.08005 R4 2.63267 0.00009 0.00000 -0.00010 -0.00010 2.63257 R5 2.08012 -0.00007 0.00000 -0.00001 -0.00001 2.08011 R6 2.81750 0.00011 0.00000 0.00002 0.00001 2.81751 R7 2.08322 0.00003 0.00000 0.00000 0.00000 2.08322 R8 2.87836 -0.00011 0.00000 -0.00003 -0.00003 2.87833 R9 2.12175 -0.00016 0.00000 -0.00055 -0.00055 2.12120 R10 2.12721 -0.00001 0.00000 0.00006 0.00006 2.12727 R11 2.81666 0.00001 0.00000 0.00016 0.00016 2.81682 R12 2.12093 0.00001 0.00000 0.00010 0.00010 2.12104 R13 2.12809 0.00000 0.00000 -0.00008 -0.00008 2.12801 R14 2.08308 -0.00005 0.00000 -0.00006 -0.00006 2.08301 R15 5.86642 -0.00048 0.00000 0.00084 0.00084 5.86726 R16 4.18933 -0.00027 0.00000 0.00087 0.00087 4.19019 R17 2.81683 -0.00021 0.00000 -0.00041 -0.00041 2.81642 R18 2.66207 -0.00016 0.00000 0.00044 0.00044 2.66251 R19 2.30645 -0.00012 0.00000 -0.00006 -0.00006 2.30639 R20 2.66209 -0.00003 0.00000 -0.00010 -0.00010 2.66198 R21 2.06596 0.00007 0.00000 0.00035 0.00035 2.06631 R22 2.81315 -0.00019 0.00000 0.00014 0.00014 2.81329 R23 2.06507 0.00001 0.00000 0.00008 0.00008 2.06515 R24 2.66267 0.00006 0.00000 -0.00012 -0.00012 2.66255 R25 2.30656 0.00000 0.00000 -0.00001 -0.00001 2.30656 A1 2.06223 -0.00005 0.00000 0.00047 0.00047 2.06270 A2 2.09757 0.00018 0.00000 -0.00073 -0.00073 2.09684 A3 2.11023 -0.00010 0.00000 0.00032 0.00032 2.11056 A4 2.06456 0.00002 0.00000 -0.00037 -0.00037 2.06419 A5 2.09889 0.00008 0.00000 0.00065 0.00065 2.09954 A6 2.10714 -0.00007 0.00000 -0.00054 -0.00054 2.10660 A7 2.09518 0.00016 0.00000 -0.00037 -0.00038 2.09481 A8 2.09198 -0.00010 0.00000 0.00078 0.00078 2.09277 A9 2.02732 -0.00006 0.00000 -0.00074 -0.00074 2.02658 A10 1.98263 -0.00019 0.00000 -0.00023 -0.00023 1.98240 A11 1.91979 -0.00049 0.00000 0.00134 0.00134 1.92113 A12 1.87815 0.00019 0.00000 -0.00059 -0.00059 1.87756 A13 1.91327 0.00081 0.00000 -0.00086 -0.00086 1.91240 A14 1.90537 -0.00011 0.00000 0.00030 0.00030 1.90567 A15 1.86030 -0.00023 0.00000 0.00008 0.00008 1.86038 A16 1.98109 0.00005 0.00000 0.00018 0.00017 1.98126 A17 1.91822 0.00005 0.00000 -0.00015 -0.00015 1.91807 A18 1.90509 -0.00009 0.00000 -0.00015 -0.00015 1.90494 A19 1.92239 0.00000 0.00000 -0.00072 -0.00072 1.92167 A20 1.87482 -0.00003 0.00000 0.00076 0.00077 1.87559 A21 1.85758 0.00002 0.00000 0.00010 0.00010 1.85768 A22 2.08912 0.00009 0.00000 0.00068 0.00068 2.08980 A23 2.09384 0.00016 0.00000 0.00075 0.00075 2.09459 A24 2.03200 -0.00025 0.00000 -0.00116 -0.00116 2.03084 A25 1.76757 -0.00106 0.00000 -0.00356 -0.00357 1.76401 A26 1.90366 -0.00011 0.00000 -0.00045 -0.00045 1.90321 A27 2.35031 0.00019 0.00000 0.00133 0.00133 2.35164 A28 2.02919 -0.00009 0.00000 -0.00088 -0.00088 2.02831 A29 1.86526 0.00016 0.00000 0.00050 0.00050 1.86575 A30 2.09333 0.00056 0.00000 0.00023 0.00023 2.09356 A31 2.20262 -0.00067 0.00000 0.00141 0.00141 2.20402 A32 1.86905 -0.00011 0.00000 -0.00018 -0.00018 1.86887 A33 2.20340 -0.00005 0.00000 -0.00068 -0.00068 2.20272 A34 2.10455 0.00005 0.00000 -0.00045 -0.00045 2.10411 A35 1.90277 -0.00001 0.00000 -0.00011 -0.00011 1.90265 A36 2.35179 0.00004 0.00000 0.00002 0.00002 2.35181 A37 2.02852 -0.00003 0.00000 0.00011 0.00011 2.02863 A38 1.79822 -0.00025 0.00000 0.00517 0.00517 1.80339 A39 1.88399 0.00006 0.00000 0.00025 0.00025 1.88423 D1 0.01395 -0.00026 0.00000 -0.00041 -0.00041 0.01354 D2 2.98696 -0.00006 0.00000 -0.00219 -0.00219 2.98477 D3 -2.95567 -0.00046 0.00000 -0.00086 -0.00086 -2.95653 D4 0.01734 -0.00026 0.00000 -0.00263 -0.00263 0.01471 D5 0.58949 0.00009 0.00000 -0.00152 -0.00152 0.58796 D6 -2.95420 0.00002 0.00000 -0.00103 -0.00103 -2.95522 D7 -2.72538 0.00032 0.00000 -0.00118 -0.00118 -2.72656 D8 0.01412 0.00025 0.00000 -0.00069 -0.00069 0.01343 D9 -0.58754 0.00018 0.00000 -0.00141 -0.00141 -0.58895 D10 2.95852 0.00019 0.00000 -0.00031 -0.00031 2.95821 D11 2.72347 -0.00004 0.00000 0.00025 0.00025 2.72372 D12 -0.01366 -0.00003 0.00000 0.00135 0.00135 -0.01231 D13 0.53158 0.00000 0.00000 0.00506 0.00506 0.53664 D14 2.68344 0.00055 0.00000 0.00478 0.00478 2.68823 D15 -1.57976 0.00012 0.00000 0.00525 0.00525 -1.57451 D16 -3.00004 -0.00001 0.00000 0.00434 0.00434 -2.99570 D17 -0.84818 0.00053 0.00000 0.00406 0.00406 -0.84412 D18 1.17181 0.00010 0.00000 0.00453 0.00453 1.17634 D19 0.04288 -0.00015 0.00000 -0.00645 -0.00645 0.03643 D20 2.20438 -0.00008 0.00000 -0.00738 -0.00738 2.19700 D21 -2.04768 -0.00008 0.00000 -0.00743 -0.00743 -2.05511 D22 -2.11255 0.00001 0.00000 -0.00737 -0.00737 -2.11992 D23 0.04895 0.00009 0.00000 -0.00830 -0.00830 0.04064 D24 2.08007 0.00009 0.00000 -0.00835 -0.00835 2.07172 D25 2.13887 -0.00011 0.00000 -0.00714 -0.00714 2.13172 D26 -1.98282 -0.00003 0.00000 -0.00808 -0.00808 -1.99089 D27 0.04831 -0.00003 0.00000 -0.00812 -0.00812 0.04019 D28 -0.54751 0.00006 0.00000 -0.00316 -0.00316 -0.55067 D29 1.64443 0.00004 0.00000 -0.00313 -0.00313 1.64130 D30 -2.57872 0.00021 0.00000 -0.00319 -0.00319 -2.58191 D31 -0.59420 0.00012 0.00000 0.00526 0.00526 -0.58894 D32 2.93565 0.00009 0.00000 0.00437 0.00437 2.94002 D33 -2.75343 0.00002 0.00000 0.00588 0.00588 -2.74755 D34 0.77642 -0.00001 0.00000 0.00499 0.00499 0.78141 D35 1.51349 0.00001 0.00000 0.00571 0.00571 1.51921 D36 -1.23984 -0.00002 0.00000 0.00482 0.00482 -1.23502 D37 -0.40841 -0.00129 0.00000 0.00141 0.00141 -0.40700 D38 -0.00100 -0.00003 0.00000 0.00318 0.00318 0.00218 D39 2.66034 -0.00015 0.00000 0.00748 0.00748 2.66782 D40 -3.13471 0.00012 0.00000 0.00276 0.00277 -3.13194 D41 -0.47336 0.00000 0.00000 0.00706 0.00706 -0.46630 D42 -0.00540 -0.00007 0.00000 -0.00229 -0.00229 -0.00770 D43 3.12993 -0.00019 0.00000 -0.00195 -0.00195 3.12798 D44 0.00663 0.00011 0.00000 -0.00272 -0.00272 0.00391 D45 2.66470 -0.00010 0.00000 -0.00557 -0.00557 2.65913 D46 -2.61584 -0.00022 0.00000 -0.00691 -0.00692 -2.62275 D47 0.04223 -0.00043 0.00000 -0.00976 -0.00976 0.03247 D48 2.49206 -0.00092 0.00000 -0.00171 -0.00171 2.49036 D49 -1.22936 -0.00072 0.00000 0.00312 0.00312 -1.22624 D50 -0.01021 -0.00016 0.00000 0.00141 0.00141 -0.00879 D51 3.11435 0.00010 0.00000 0.00254 0.00254 3.11689 D52 -2.70119 0.00007 0.00000 0.00415 0.00415 -2.69704 D53 0.42337 0.00032 0.00000 0.00528 0.00528 0.42865 D54 0.00954 0.00014 0.00000 0.00059 0.00059 0.01014 D55 -3.11856 -0.00006 0.00000 -0.00030 -0.00030 -3.11886 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.017314 0.001800 NO RMS Displacement 0.003835 0.001200 NO Predicted change in Energy=-6.951303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103758 0.671929 -1.415790 2 6 0 -1.077359 -0.724827 -1.443038 3 6 0 0.059603 -1.372694 -0.965230 4 6 0 1.403065 -0.751510 -1.144708 5 6 0 1.374362 0.771352 -1.151079 6 6 0 0.015455 1.341591 -0.927299 7 1 0 -2.041712 1.211047 -1.618683 8 1 0 -1.989711 -1.292911 -1.680800 9 1 0 0.046352 -2.464181 -0.811125 10 1 0 2.103721 -1.111063 -0.344839 11 1 0 2.091063 1.170134 -0.384852 12 1 0 -0.033961 2.424293 -0.726446 13 1 0 1.818778 -1.117803 -2.124617 14 1 0 1.736615 1.143386 -2.150307 15 6 0 -1.533890 -1.193937 1.396460 16 6 0 -0.139283 -0.762295 1.096454 17 6 0 -0.132549 0.646155 1.119905 18 6 0 -1.518913 1.084745 1.439200 19 1 0 0.700258 -1.417578 1.344245 20 1 0 0.721454 1.283676 1.361816 21 8 0 -2.336717 -0.052525 1.590798 22 8 0 -2.093838 -2.272492 1.509457 23 8 0 -2.062150 2.165522 1.602374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397271 0.000000 3 C 2.395182 1.393095 0.000000 4 C 2.895483 2.498442 1.490963 0.000000 5 C 2.494201 2.886993 2.521917 1.523145 0.000000 6 C 1.392734 2.393807 2.714909 2.520674 1.490597 7 H 1.100714 2.169893 3.393853 3.992840 3.475852 8 H 2.171576 1.100744 2.172118 3.477275 3.982308 9 H 3.394637 2.165039 1.102392 2.210247 3.513951 10 H 3.822816 3.387401 2.152151 1.122492 2.173816 11 H 3.393807 3.840512 3.306001 2.177944 1.122404 12 H 2.165742 3.393986 3.805638 3.510799 2.212668 13 H 3.499542 3.001098 2.122226 1.125704 2.171218 14 H 2.971448 3.450927 3.247681 2.170971 1.126097 15 C 3.402237 2.913972 2.854602 3.908834 4.337078 16 C 3.049357 2.707473 2.159326 2.720618 3.113615 17 C 2.715448 3.056294 2.908688 3.072466 2.728337 18 C 2.914402 3.431736 3.783121 4.311190 3.895998 19 H 3.903627 3.377687 2.397109 2.670669 3.387104 20 H 3.379457 3.890632 3.592979 3.299885 2.646395 21 O 3.329353 3.352929 3.744125 4.685887 4.687085 22 O 4.266959 3.485071 3.401620 4.646106 5.326523 23 O 3.501235 4.312594 4.859362 5.297475 4.618964 6 7 8 9 10 6 C 0.000000 7 H 2.174164 0.000000 8 H 3.395447 2.505268 0.000000 9 H 3.807671 4.303425 2.504748 0.000000 10 H 3.273474 4.919298 4.309762 2.506216 0.000000 11 H 2.152161 4.313218 4.939514 4.191754 2.281583 12 H 1.102282 2.509804 4.307361 4.889867 4.148982 13 H 3.276304 4.536838 3.838258 2.584471 1.802456 14 H 2.120714 3.816144 4.476772 4.202968 2.911533 15 C 3.772164 3.890104 3.112410 2.997352 4.033758 16 C 2.923330 3.858145 3.379169 2.563150 2.688873 17 C 2.167159 3.385833 3.879817 3.665389 3.199093 18 C 2.832061 3.104822 3.950861 4.484294 4.596504 19 H 3.638939 4.817365 4.049985 2.483665 2.217355 20 H 2.396213 4.064940 4.821487 4.384504 3.249325 21 O 3.717134 3.461850 3.516010 4.155037 4.958294 22 O 4.842364 4.682202 3.338886 3.162635 4.733585 23 O 3.375581 3.359561 4.769197 5.630712 5.646426 11 12 13 14 15 11 H 0.000000 12 H 2.491050 0.000000 13 H 2.887140 4.234852 0.000000 14 H 1.800883 2.608264 2.262827 0.000000 15 C 4.679978 4.455121 4.862526 5.360861 0.000000 16 C 3.301969 3.672656 3.786250 4.206195 1.490385 17 C 2.735563 2.565250 4.176859 3.799382 2.329415 18 C 4.045539 2.947794 5.356509 4.846283 2.279132 19 H 3.408866 4.425699 3.657042 4.454713 2.245921 20 H 2.222515 2.496497 4.373379 3.658585 3.350573 21 O 5.000332 4.099626 5.675144 5.658454 1.408942 22 O 5.740512 5.594832 5.463365 6.303528 1.220488 23 O 4.710525 3.099019 6.303355 5.436726 3.406966 16 17 18 19 20 16 C 0.000000 17 C 1.408661 0.000000 18 C 2.330753 1.488729 0.000000 19 H 1.093447 2.236714 3.345946 0.000000 20 H 2.235460 1.092829 2.250512 2.701395 0.000000 21 O 2.361538 2.359713 1.408960 3.338768 3.345186 22 O 2.504306 3.537924 3.406834 2.926626 4.538061 23 O 3.539136 2.502920 1.220578 4.531681 2.929841 21 22 23 21 O 0.000000 22 O 2.234695 0.000000 23 O 2.235007 4.439100 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857515 0.668497 1.451748 2 6 0 -0.874107 -0.728482 1.428489 3 6 0 -1.318212 -1.363865 0.271004 4 6 0 -2.395743 -0.745151 -0.553066 5 6 0 -2.403484 0.777136 -0.502534 6 6 0 -1.301702 1.350522 0.321593 7 1 0 -0.354560 1.201651 2.272938 8 1 0 -0.397055 -1.303002 2.237183 9 1 0 -1.182169 -2.451597 0.154375 10 1 0 -2.308948 -1.085568 -1.619167 11 1 0 -2.363535 1.194118 -1.543841 12 1 0 -1.140184 2.437432 0.234616 13 1 0 -3.381026 -1.133014 -0.170980 14 1 0 -3.376452 1.126902 -0.056339 15 6 0 1.481025 -1.133716 -0.238953 16 6 0 0.284505 -0.707160 -1.018462 17 6 0 0.275027 0.701467 -1.016029 18 6 0 1.466265 1.145367 -0.241291 19 1 0 -0.115756 -1.355560 -1.802678 20 1 0 -0.159304 1.345424 -1.784763 21 8 0 2.164040 0.010755 0.217986 22 8 0 1.969943 -2.210166 0.064044 23 8 0 1.946347 2.228852 0.050927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570354 0.8531719 0.6483256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2394667734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514399286991E-01 A.U. after 13 cycles Convg = 0.5202D-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 -0.000196522 -0.000266056 0.000408248 2 6 -0.000207139 -0.000214745 0.000457204 3 6 0.000203844 -0.000005341 -0.000336419 4 6 -0.000035215 0.000509355 0.000377459 5 6 -0.000138998 0.000081426 -0.000100715 6 6 -0.000058424 -0.000009568 -0.000200248 7 1 0.000276797 0.000279164 -0.000185167 8 1 0.000044068 0.000009507 0.000085674 9 1 -0.000050409 0.000026169 0.000263776 10 1 0.000145853 -0.000614302 -0.000232873 11 1 0.000031961 0.000028155 -0.000040630 12 1 0.000040110 -0.000038773 0.000102723 13 1 -0.000006417 0.000059918 -0.000019745 14 1 -0.000043124 -0.000021033 -0.000017805 15 6 -0.000131476 0.000165437 -0.000858546 16 6 -0.000427031 -0.000031984 0.000789878 17 6 0.000078960 0.000000541 -0.000390129 18 6 0.000182616 -0.000130250 0.000166351 19 1 0.000211878 0.000328235 -0.000476817 20 1 -0.000029061 -0.000079456 0.000365350 21 8 0.000081612 -0.000142303 -0.000073475 22 8 0.000098974 0.000074024 0.000151715 23 8 -0.000072860 -0.000008119 -0.000235810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858546 RMS 0.000253585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001124527 RMS 0.000270372 Search for a saddle point. Step number 29 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 23 24 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 --- -0.26227 0.00188 0.00638 0.01157 0.01458 Eigenvalues --- 0.01794 0.02310 0.02601 0.02835 0.03046 Eigenvalues --- 0.03816 0.04176 0.04410 0.04584 0.05127 Eigenvalues --- 0.05177 0.05738 0.06356 0.07619 0.08140 Eigenvalues --- 0.08810 0.09009 0.09417 0.09810 0.10617 Eigenvalues --- 0.10868 0.11403 0.12303 0.13744 0.14979 Eigenvalues --- 0.17378 0.18618 0.19663 0.21958 0.24977 Eigenvalues --- 0.26925 0.29346 0.31552 0.31734 0.32355 Eigenvalues --- 0.33160 0.34212 0.35008 0.35561 0.36624 Eigenvalues --- 0.37096 0.38359 0.39565 0.40645 0.41556 Eigenvalues --- 0.43756 0.46386 0.48318 0.52535 0.59753 Eigenvalues --- 0.68327 0.75564 0.88923 1.16192 1.18957 Eigenvalues --- 1.36658 2.13855 6.75369 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.25602 -0.24965 0.23240 -0.22748 -0.21413 D31 R16 R2 D48 D9 1 0.21112 0.20067 -0.19531 -0.19228 0.18583 RFO step: Lambda0=6.730402510D-08 Lambda=-1.30057742D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355289 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64046 0.00008 0.00000 -0.00041 -0.00041 2.64005 R2 2.63189 -0.00002 0.00000 0.00021 0.00021 2.63210 R3 2.08005 0.00009 0.00000 -0.00007 -0.00008 2.07997 R4 2.63257 0.00000 0.00000 -0.00019 -0.00019 2.63238 R5 2.08011 -0.00006 0.00000 0.00000 0.00000 2.08010 R6 2.81751 0.00009 0.00000 -0.00021 -0.00021 2.81730 R7 2.08322 0.00001 0.00000 -0.00003 -0.00003 2.08319 R8 2.87833 -0.00001 0.00000 -0.00010 -0.00010 2.87823 R9 2.12120 0.00002 0.00000 -0.00008 -0.00008 2.12112 R10 2.12727 0.00000 0.00000 0.00007 0.00007 2.12734 R11 2.81682 -0.00004 0.00000 0.00007 0.00007 2.81689 R12 2.12104 0.00000 0.00000 0.00012 0.00012 2.12116 R13 2.12801 -0.00001 0.00000 -0.00015 -0.00015 2.12786 R14 2.08301 -0.00002 0.00000 0.00011 0.00011 2.08312 R15 5.86726 -0.00044 0.00000 -0.01232 -0.01232 5.85494 R16 4.19019 -0.00016 0.00000 -0.00156 -0.00156 4.18864 R17 2.81642 -0.00023 0.00000 -0.00057 -0.00056 2.81585 R18 2.66251 -0.00022 0.00000 0.00022 0.00022 2.66273 R19 2.30639 -0.00010 0.00000 0.00000 0.00000 2.30639 R20 2.66198 -0.00018 0.00000 0.00017 0.00017 2.66215 R21 2.06631 -0.00007 0.00000 0.00012 0.00012 2.06644 R22 2.81329 -0.00011 0.00000 0.00056 0.00056 2.81385 R23 2.06515 0.00001 0.00000 0.00015 0.00015 2.06529 R24 2.66255 -0.00003 0.00000 -0.00007 -0.00007 2.66248 R25 2.30656 -0.00001 0.00000 0.00000 0.00000 2.30655 A1 2.06270 -0.00009 0.00000 0.00013 0.00013 2.06283 A2 2.09684 0.00029 0.00000 0.00013 0.00013 2.09697 A3 2.11056 -0.00017 0.00000 -0.00064 -0.00064 2.10992 A4 2.06419 0.00006 0.00000 -0.00033 -0.00033 2.06386 A5 2.09954 0.00001 0.00000 -0.00002 -0.00002 2.09952 A6 2.10660 -0.00003 0.00000 0.00007 0.00007 2.10667 A7 2.09481 0.00008 0.00000 0.00038 0.00038 2.09519 A8 2.09277 -0.00013 0.00000 0.00019 0.00019 2.09296 A9 2.02658 0.00008 0.00000 -0.00032 -0.00032 2.02626 A10 1.98240 -0.00008 0.00000 0.00010 0.00010 1.98250 A11 1.92113 -0.00062 0.00000 0.00045 0.00045 1.92158 A12 1.87756 0.00024 0.00000 -0.00038 -0.00037 1.87719 A13 1.91240 0.00086 0.00000 -0.00037 -0.00037 1.91204 A14 1.90567 -0.00024 0.00000 0.00008 0.00008 1.90574 A15 1.86038 -0.00017 0.00000 0.00011 0.00011 1.86049 A16 1.98126 0.00008 0.00000 -0.00030 -0.00031 1.98096 A17 1.91807 0.00006 0.00000 -0.00036 -0.00036 1.91772 A18 1.90494 -0.00010 0.00000 0.00052 0.00052 1.90546 A19 1.92167 -0.00002 0.00000 -0.00057 -0.00057 1.92110 A20 1.87559 -0.00004 0.00000 0.00089 0.00089 1.87648 A21 1.85768 0.00001 0.00000 -0.00012 -0.00012 1.85756 A22 2.08980 0.00009 0.00000 0.00092 0.00092 2.09071 A23 2.09459 0.00006 0.00000 -0.00056 -0.00056 2.09403 A24 2.03084 -0.00014 0.00000 -0.00105 -0.00105 2.02979 A25 1.76401 -0.00103 0.00000 -0.00260 -0.00261 1.76140 A26 1.90321 0.00003 0.00000 -0.00008 -0.00008 1.90313 A27 2.35164 -0.00004 0.00000 0.00026 0.00026 2.35190 A28 2.02831 0.00001 0.00000 -0.00018 -0.00018 2.02813 A29 1.86575 0.00008 0.00000 0.00040 0.00040 1.86615 A30 2.09356 0.00053 0.00000 0.00155 0.00154 2.09510 A31 2.20402 -0.00056 0.00000 0.00100 0.00099 2.20501 A32 1.86887 -0.00009 0.00000 -0.00039 -0.00039 1.86848 A33 2.20272 -0.00002 0.00000 -0.00046 -0.00047 2.20226 A34 2.10411 0.00002 0.00000 -0.00071 -0.00071 2.10339 A35 1.90265 0.00003 0.00000 -0.00002 -0.00002 1.90263 A36 2.35181 0.00002 0.00000 -0.00009 -0.00009 2.35172 A37 2.02863 -0.00004 0.00000 0.00011 0.00011 2.02874 A38 1.80339 0.00002 0.00000 0.00536 0.00535 1.80874 A39 1.88423 -0.00005 0.00000 0.00005 0.00005 1.88428 D1 0.01354 -0.00028 0.00000 -0.00199 -0.00199 0.01155 D2 2.98477 0.00000 0.00000 -0.00384 -0.00384 2.98093 D3 -2.95653 -0.00047 0.00000 0.00053 0.00053 -2.95599 D4 0.01471 -0.00019 0.00000 -0.00131 -0.00131 0.01339 D5 0.58796 0.00005 0.00000 -0.00029 -0.00029 0.58768 D6 -2.95522 0.00004 0.00000 -0.00248 -0.00248 -2.95771 D7 -2.72656 0.00028 0.00000 -0.00275 -0.00275 -2.72932 D8 0.01343 0.00027 0.00000 -0.00495 -0.00495 0.00849 D9 -0.58895 0.00030 0.00000 0.00096 0.00096 -0.58799 D10 2.95821 0.00021 0.00000 0.00033 0.00033 2.95853 D11 2.72372 0.00001 0.00000 0.00283 0.00283 2.72655 D12 -0.01231 -0.00008 0.00000 0.00219 0.00219 -0.01012 D13 0.53664 -0.00008 0.00000 0.00259 0.00259 0.53923 D14 2.68823 0.00050 0.00000 0.00253 0.00253 2.69075 D15 -1.57451 0.00010 0.00000 0.00269 0.00269 -1.57182 D16 -2.99570 -0.00004 0.00000 0.00331 0.00331 -2.99239 D17 -0.84412 0.00055 0.00000 0.00325 0.00325 -0.84087 D18 1.17634 0.00015 0.00000 0.00341 0.00341 1.17975 D19 0.03643 -0.00014 0.00000 -0.00449 -0.00449 0.03194 D20 2.19700 -0.00006 0.00000 -0.00573 -0.00573 2.19127 D21 -2.05511 -0.00007 0.00000 -0.00578 -0.00578 -2.06089 D22 -2.11992 0.00008 0.00000 -0.00488 -0.00488 -2.12480 D23 0.04064 0.00016 0.00000 -0.00612 -0.00612 0.03453 D24 2.07172 0.00015 0.00000 -0.00617 -0.00617 2.06555 D25 2.13172 -0.00006 0.00000 -0.00485 -0.00485 2.12688 D26 -1.99089 0.00002 0.00000 -0.00609 -0.00609 -1.99698 D27 0.04019 0.00001 0.00000 -0.00614 -0.00614 0.03404 D28 -0.55067 0.00029 0.00000 -0.00402 -0.00402 -0.55468 D29 1.64130 0.00035 0.00000 -0.00383 -0.00383 1.63748 D30 -2.58191 0.00042 0.00000 -0.00387 -0.00387 -2.58578 D31 -0.58894 0.00014 0.00000 0.00379 0.00379 -0.58515 D32 2.94002 0.00011 0.00000 0.00582 0.00582 2.94584 D33 -2.74755 0.00002 0.00000 0.00491 0.00492 -2.74263 D34 0.78141 -0.00001 0.00000 0.00694 0.00694 0.78835 D35 1.51921 0.00004 0.00000 0.00486 0.00487 1.52407 D36 -1.23502 0.00001 0.00000 0.00689 0.00689 -1.22813 D37 -0.40700 -0.00093 0.00000 0.00315 0.00315 -0.40385 D38 0.00218 -0.00010 0.00000 0.00333 0.00333 0.00551 D39 2.66782 -0.00018 0.00000 0.00895 0.00895 2.67677 D40 -3.13194 0.00011 0.00000 0.00386 0.00386 -3.12808 D41 -0.46630 0.00003 0.00000 0.00948 0.00948 -0.45682 D42 -0.00770 -0.00001 0.00000 -0.00461 -0.00461 -0.01230 D43 3.12798 -0.00017 0.00000 -0.00503 -0.00503 3.12295 D44 0.00391 0.00016 0.00000 -0.00077 -0.00077 0.00314 D45 2.65913 -0.00004 0.00000 -0.00424 -0.00424 2.65489 D46 -2.62275 -0.00016 0.00000 -0.00702 -0.00702 -2.62978 D47 0.03247 -0.00035 0.00000 -0.01050 -0.01050 0.02197 D48 2.49036 -0.00112 0.00000 -0.00517 -0.00517 2.48519 D49 -1.22624 -0.00095 0.00000 0.00150 0.00150 -1.22474 D50 -0.00879 -0.00017 0.00000 -0.00203 -0.00203 -0.01083 D51 3.11689 0.00007 0.00000 -0.00276 -0.00276 3.11413 D52 -2.69704 0.00002 0.00000 0.00113 0.00113 -2.69591 D53 0.42865 0.00026 0.00000 0.00041 0.00041 0.42905 D54 0.01014 0.00011 0.00000 0.00413 0.00412 0.01426 D55 -3.11886 -0.00008 0.00000 0.00470 0.00470 -3.11416 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.011519 0.001800 NO RMS Displacement 0.003554 0.001200 NO Predicted change in Energy=-6.475750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103471 0.671748 -1.415032 2 6 0 -1.078345 -0.724819 -1.442109 3 6 0 0.059013 -1.373156 -0.966178 4 6 0 1.402526 -0.752696 -1.146857 5 6 0 1.375323 0.770152 -1.148809 6 6 0 0.016265 1.340656 -0.926383 7 1 0 -2.041327 1.211747 -1.615808 8 1 0 -1.992043 -1.292159 -1.676451 9 1 0 0.045714 -2.464614 -0.811968 10 1 0 2.104970 -1.114821 -0.349783 11 1 0 2.089866 1.165608 -0.378756 12 1 0 -0.032218 2.423935 -0.728114 13 1 0 1.815343 -1.116695 -2.128886 14 1 0 1.741381 1.145313 -2.145388 15 6 0 -1.531981 -1.193840 1.397029 16 6 0 -0.138273 -0.760257 1.097131 17 6 0 -0.133426 0.648320 1.118721 18 6 0 -1.521186 1.085035 1.435890 19 1 0 0.703076 -1.414924 1.340675 20 1 0 0.718984 1.286880 1.363838 21 8 0 -2.337772 -0.053357 1.585278 22 8 0 -2.089683 -2.273085 1.514463 23 8 0 -2.065850 2.165042 1.599391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397056 0.000000 3 C 2.394676 1.392995 0.000000 4 C 2.894992 2.498534 1.490852 0.000000 5 C 2.494990 2.888157 2.521863 1.523092 0.000000 6 C 1.392847 2.393811 2.714440 2.520407 1.490633 7 H 1.100674 2.169745 3.393401 3.992377 3.476577 8 H 2.171366 1.100743 2.172069 3.477727 3.983803 9 H 3.394272 2.165057 1.102378 2.209921 3.513549 10 H 3.823699 3.388033 2.152352 1.122448 2.173465 11 H 3.393400 3.839531 3.303748 2.177684 1.122470 12 H 2.165548 3.393940 3.805640 3.510673 2.212048 13 H 3.496797 2.999776 2.121876 1.125742 2.171257 14 H 2.975040 3.455843 3.250166 2.171250 1.126017 15 C 3.401724 2.913156 2.854499 3.908618 4.334855 16 C 3.048477 2.707902 2.161438 2.722058 3.110847 17 C 2.713197 3.055526 2.910361 3.074872 2.726327 18 C 2.910850 3.428493 3.782812 4.312300 3.894815 19 H 3.900222 3.375440 2.395440 2.667506 3.379941 20 H 3.379623 3.892386 3.597267 3.306160 2.647864 21 O 3.324325 3.346953 3.741174 4.684385 4.684066 22 O 4.269262 3.487299 3.402991 4.646474 5.325465 23 O 3.498978 4.310127 4.859633 5.299500 4.619523 6 7 8 9 10 6 C 0.000000 7 H 2.173846 0.000000 8 H 3.395234 2.505125 0.000000 9 H 3.807103 4.303200 2.504883 0.000000 10 H 3.274832 4.920113 4.310106 2.505213 0.000000 11 H 2.151827 4.312677 4.938281 4.188645 2.280663 12 H 1.102341 2.508769 4.306926 4.889889 4.151325 13 H 3.274335 4.534181 3.838187 2.585101 1.802525 14 H 2.121357 3.820176 4.483261 4.205338 2.909399 15 C 3.770806 3.888891 3.109277 2.997275 4.035468 16 C 2.921015 3.856223 3.378186 2.565802 2.692844 17 C 2.164298 3.381595 3.877229 3.667426 3.205555 18 C 2.830094 3.098300 3.944543 4.484200 4.601847 19 H 3.633797 4.813724 4.047442 2.483515 2.216532 20 H 2.396210 4.062420 4.821252 4.388751 3.259696 21 O 3.713920 3.454754 3.506143 4.152344 4.960758 22 O 4.842713 4.684548 3.339712 3.163682 4.734142 23 O 3.375552 3.353637 4.763279 5.630903 5.652655 11 12 13 14 15 11 H 0.000000 12 H 2.491722 0.000000 13 H 2.889157 4.232222 0.000000 14 H 1.800789 2.605608 2.263277 0.000000 15 C 4.673135 4.455763 4.862367 5.360527 0.000000 16 C 3.294208 3.671764 3.788252 4.204548 1.490086 17 C 2.730028 2.563952 4.178509 3.796882 2.329585 18 C 4.042169 2.948321 5.356087 4.844949 2.279232 19 H 3.396877 4.422373 3.655671 4.448092 2.246672 20 H 2.220509 2.496690 4.379304 3.657869 3.349913 21 O 4.994726 4.099310 5.672219 5.656339 1.409056 22 O 5.733893 5.596813 5.464472 6.305316 1.220489 23 O 4.709768 3.101607 6.303452 5.436748 3.407060 16 17 18 19 20 16 C 0.000000 17 C 1.408751 0.000000 18 C 2.330732 1.489024 0.000000 19 H 1.093513 2.237404 3.347567 0.000000 20 H 2.235351 1.092907 2.250399 2.701950 0.000000 21 O 2.361312 2.359908 1.408923 3.340727 3.345001 22 O 2.504160 3.538102 3.406807 2.926798 4.537032 23 O 3.539095 2.503148 1.220576 4.533215 2.929497 21 22 23 21 O 0.000000 22 O 2.234672 0.000000 23 O 2.235046 4.439004 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855763 0.671398 1.450084 2 6 0 -0.872039 -0.725420 1.430067 3 6 0 -1.318769 -1.363115 0.274986 4 6 0 -2.397383 -0.746064 -0.548713 5 6 0 -2.402248 0.776393 -0.504996 6 6 0 -1.300550 1.350915 0.318517 7 1 0 -0.350618 1.206664 2.268499 8 1 0 -0.391399 -1.297944 2.238050 9 1 0 -1.183217 -2.451082 0.160134 10 1 0 -2.314613 -1.091011 -1.613630 11 1 0 -2.358440 1.188293 -1.548240 12 1 0 -1.141062 2.438116 0.230695 13 1 0 -3.382142 -1.130530 -0.161764 14 1 0 -3.375592 1.130596 -0.063344 15 6 0 1.479595 -1.134629 -0.239916 16 6 0 0.283483 -0.706907 -1.018843 17 6 0 0.274683 0.701814 -1.016210 18 6 0 1.466096 1.144563 -0.240516 19 1 0 -0.121878 -1.355952 -1.799992 20 1 0 -0.156415 1.345745 -1.786892 21 8 0 2.161186 0.009248 0.220974 22 8 0 1.969779 -2.211381 0.059944 23 8 0 1.948127 2.227559 0.050296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571739 0.8535506 0.6485342 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2804934880 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514488159272E-01 A.U. after 11 cycles Convg = 0.9201D-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 -0.000212861 -0.000026496 0.000509305 2 6 -0.000177475 -0.000401252 0.000559678 3 6 0.000191894 -0.000093342 -0.000379454 4 6 -0.000005881 0.000535224 0.000282444 5 6 -0.000156098 0.000054974 -0.000049788 6 6 0.000011858 0.000159984 -0.000367532 7 1 0.000247868 0.000293890 -0.000289339 8 1 0.000068415 -0.000008730 -0.000012723 9 1 -0.000081766 0.000024292 0.000307499 10 1 0.000135081 -0.000663389 -0.000218054 11 1 0.000056127 0.000051352 -0.000076907 12 1 0.000005983 -0.000039362 0.000168890 13 1 0.000011453 0.000059018 -0.000010166 14 1 -0.000084976 -0.000042528 -0.000043541 15 6 -0.000140092 0.000221869 -0.000901736 16 6 -0.000251702 -0.000073102 0.000578670 17 6 -0.000032809 -0.000123601 -0.000169788 18 6 0.000208956 -0.000197451 0.000197727 19 1 0.000082698 0.000436285 -0.000262693 20 1 -0.000024416 -0.000071111 0.000283745 21 8 0.000129334 -0.000114768 0.000091069 22 8 0.000086138 0.000049135 0.000100262 23 8 -0.000067729 -0.000030891 -0.000297569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901736 RMS 0.000252960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001136810 RMS 0.000261518 Search for a saddle point. Step number 30 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 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 --- -0.26343 0.00195 0.00663 0.01115 0.01451 Eigenvalues --- 0.01821 0.02315 0.02604 0.02770 0.03047 Eigenvalues --- 0.03809 0.04178 0.04432 0.04632 0.05133 Eigenvalues --- 0.05200 0.05734 0.06345 0.07660 0.08166 Eigenvalues --- 0.08814 0.09019 0.09393 0.09828 0.10651 Eigenvalues --- 0.10852 0.11419 0.12312 0.13737 0.14932 Eigenvalues --- 0.17376 0.18654 0.19671 0.21930 0.24979 Eigenvalues --- 0.26910 0.29367 0.31545 0.31733 0.32367 Eigenvalues --- 0.33160 0.34204 0.35012 0.35566 0.36629 Eigenvalues --- 0.37092 0.38360 0.39558 0.40645 0.41558 Eigenvalues --- 0.43774 0.46385 0.48327 0.52518 0.59716 Eigenvalues --- 0.68314 0.75496 0.88919 1.16002 1.18950 Eigenvalues --- 1.35875 2.12087 6.74219 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.25500 -0.25020 0.23188 -0.23050 -0.21804 D31 D48 R16 R2 D7 1 0.21396 -0.20453 0.19797 -0.19508 -0.19270 RFO step: Lambda0=7.021434660D-07 Lambda=-1.01526792D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358623 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64005 0.00037 0.00000 -0.00044 -0.00044 2.63961 R2 2.63210 -0.00004 0.00000 0.00062 0.00062 2.63272 R3 2.07997 0.00010 0.00000 -0.00017 -0.00017 2.07981 R4 2.63238 0.00002 0.00000 0.00027 0.00027 2.63265 R5 2.08010 -0.00005 0.00000 0.00002 0.00002 2.08012 R6 2.81730 0.00012 0.00000 -0.00019 -0.00019 2.81711 R7 2.08319 0.00002 0.00000 -0.00003 -0.00003 2.08317 R8 2.87823 0.00010 0.00000 -0.00017 -0.00017 2.87806 R9 2.12112 0.00011 0.00000 0.00039 0.00039 2.12151 R10 2.12734 -0.00001 0.00000 0.00011 0.00011 2.12746 R11 2.81689 -0.00005 0.00000 -0.00001 -0.00001 2.81688 R12 2.12116 0.00000 0.00000 0.00005 0.00005 2.12121 R13 2.12786 0.00000 0.00000 -0.00004 -0.00004 2.12782 R14 2.08312 -0.00001 0.00000 0.00006 0.00006 2.08318 R15 5.85494 -0.00034 0.00000 -0.00385 -0.00384 5.85109 R16 4.18864 -0.00008 0.00000 0.00535 0.00535 4.19399 R17 2.81585 -0.00023 0.00000 -0.00031 -0.00031 2.81554 R18 2.66273 -0.00025 0.00000 0.00005 0.00005 2.66278 R19 2.30639 -0.00007 0.00000 0.00003 0.00003 2.30642 R20 2.66215 -0.00031 0.00000 0.00055 0.00056 2.66271 R21 2.06644 -0.00023 0.00000 -0.00058 -0.00058 2.06586 R22 2.81385 -0.00017 0.00000 0.00055 0.00055 2.81440 R23 2.06529 0.00000 0.00000 0.00013 0.00013 2.06543 R24 2.66248 -0.00009 0.00000 -0.00010 -0.00010 2.66238 R25 2.30655 -0.00004 0.00000 0.00000 0.00000 2.30656 A1 2.06283 -0.00008 0.00000 -0.00009 -0.00009 2.06274 A2 2.09697 0.00029 0.00000 0.00022 0.00022 2.09719 A3 2.10992 -0.00017 0.00000 -0.00066 -0.00067 2.10925 A4 2.06386 0.00012 0.00000 -0.00002 -0.00003 2.06383 A5 2.09952 -0.00001 0.00000 0.00007 0.00007 2.09959 A6 2.10667 -0.00006 0.00000 -0.00011 -0.00011 2.10656 A7 2.09519 0.00000 0.00000 -0.00035 -0.00036 2.09483 A8 2.09296 -0.00010 0.00000 0.00043 0.00043 2.09339 A9 2.02626 0.00014 0.00000 -0.00001 -0.00001 2.02626 A10 1.98250 -0.00007 0.00000 0.00013 0.00013 1.98263 A11 1.92158 -0.00060 0.00000 0.00021 0.00021 1.92179 A12 1.87719 0.00027 0.00000 0.00002 0.00003 1.87721 A13 1.91204 0.00083 0.00000 0.00049 0.00049 1.91253 A14 1.90574 -0.00029 0.00000 -0.00018 -0.00018 1.90556 A15 1.86049 -0.00016 0.00000 -0.00075 -0.00075 1.85974 A16 1.98096 0.00020 0.00000 -0.00007 -0.00008 1.98088 A17 1.91772 0.00004 0.00000 -0.00014 -0.00014 1.91758 A18 1.90546 -0.00015 0.00000 0.00025 0.00025 1.90571 A19 1.92110 -0.00005 0.00000 -0.00011 -0.00011 1.92100 A20 1.87648 -0.00008 0.00000 0.00014 0.00014 1.87662 A21 1.85756 0.00002 0.00000 -0.00005 -0.00005 1.85751 A22 2.09071 0.00000 0.00000 0.00014 0.00013 2.09085 A23 2.09403 0.00008 0.00000 -0.00075 -0.00075 2.09328 A24 2.02979 -0.00005 0.00000 -0.00027 -0.00027 2.02952 A25 1.76140 -0.00084 0.00000 -0.00375 -0.00376 1.75764 A26 1.90313 0.00004 0.00000 0.00000 0.00000 1.90313 A27 2.35190 -0.00006 0.00000 0.00010 0.00010 2.35200 A28 2.02813 0.00001 0.00000 -0.00010 -0.00010 2.02803 A29 1.86615 0.00006 0.00000 0.00028 0.00028 1.86643 A30 2.09510 0.00044 0.00000 0.00063 0.00063 2.09572 A31 2.20501 -0.00046 0.00000 0.00029 0.00028 2.20530 A32 1.86848 -0.00006 0.00000 -0.00051 -0.00051 1.86797 A33 2.20226 -0.00001 0.00000 -0.00070 -0.00070 2.20155 A34 2.10339 0.00001 0.00000 -0.00099 -0.00099 2.10240 A35 1.90263 0.00005 0.00000 0.00014 0.00014 1.90277 A36 2.35172 0.00000 0.00000 -0.00021 -0.00021 2.35151 A37 2.02874 -0.00005 0.00000 0.00005 0.00005 2.02879 A38 1.80874 0.00004 0.00000 0.00285 0.00285 1.81159 A39 1.88428 -0.00009 0.00000 0.00004 0.00004 1.88431 D1 0.01155 -0.00025 0.00000 -0.00445 -0.00445 0.00710 D2 2.98093 0.00006 0.00000 -0.00488 -0.00488 2.97606 D3 -2.95599 -0.00048 0.00000 -0.00100 -0.00100 -2.95699 D4 0.01339 -0.00016 0.00000 -0.00143 -0.00143 0.01196 D5 0.58768 -0.00001 0.00000 0.00223 0.00223 0.58991 D6 -2.95771 0.00003 0.00000 -0.00029 -0.00029 -2.95800 D7 -2.72932 0.00027 0.00000 -0.00114 -0.00114 -2.73046 D8 0.00849 0.00030 0.00000 -0.00367 -0.00367 0.00482 D9 -0.58799 0.00031 0.00000 0.00137 0.00137 -0.58662 D10 2.95853 0.00019 0.00000 0.00119 0.00119 2.95972 D11 2.72655 -0.00002 0.00000 0.00178 0.00178 2.72833 D12 -0.01012 -0.00014 0.00000 0.00160 0.00160 -0.00852 D13 0.53923 -0.00011 0.00000 0.00418 0.00418 0.54341 D14 2.69075 0.00047 0.00000 0.00508 0.00508 2.69583 D15 -1.57182 0.00011 0.00000 0.00431 0.00431 -1.56750 D16 -2.99239 -0.00005 0.00000 0.00445 0.00446 -2.98793 D17 -0.84087 0.00053 0.00000 0.00535 0.00535 -0.83552 D18 1.17975 0.00017 0.00000 0.00459 0.00459 1.18434 D19 0.03194 -0.00013 0.00000 -0.00598 -0.00598 0.02595 D20 2.19127 -0.00003 0.00000 -0.00629 -0.00629 2.18498 D21 -2.06089 -0.00006 0.00000 -0.00629 -0.00629 -2.06718 D22 -2.12480 0.00007 0.00000 -0.00673 -0.00672 -2.13153 D23 0.03453 0.00018 0.00000 -0.00703 -0.00703 0.02750 D24 2.06555 0.00015 0.00000 -0.00703 -0.00703 2.05853 D25 2.12688 -0.00004 0.00000 -0.00600 -0.00600 2.12088 D26 -1.99698 0.00007 0.00000 -0.00630 -0.00630 -2.00328 D27 0.03404 0.00004 0.00000 -0.00630 -0.00630 0.02775 D28 -0.55468 0.00044 0.00000 -0.00524 -0.00524 -0.55992 D29 1.63748 0.00051 0.00000 -0.00458 -0.00458 1.63290 D30 -2.58578 0.00052 0.00000 -0.00496 -0.00496 -2.59074 D31 -0.58515 0.00016 0.00000 0.00334 0.00334 -0.58182 D32 2.94584 0.00010 0.00000 0.00589 0.00589 2.95172 D33 -2.74263 0.00000 0.00000 0.00366 0.00366 -2.73897 D34 0.78835 -0.00006 0.00000 0.00621 0.00621 0.79456 D35 1.52407 0.00005 0.00000 0.00370 0.00370 1.52777 D36 -1.22813 -0.00002 0.00000 0.00625 0.00625 -1.22188 D37 -0.40385 -0.00054 0.00000 0.00709 0.00710 -0.39676 D38 0.00551 -0.00012 0.00000 0.00079 0.00079 0.00630 D39 2.67677 -0.00018 0.00000 0.00306 0.00306 2.67983 D40 -3.12808 0.00008 0.00000 0.00133 0.00133 -3.12675 D41 -0.45682 0.00002 0.00000 0.00360 0.00360 -0.45322 D42 -0.01230 0.00005 0.00000 -0.00259 -0.00259 -0.01489 D43 3.12295 -0.00011 0.00000 -0.00301 -0.00301 3.11994 D44 0.00314 0.00013 0.00000 0.00123 0.00123 0.00437 D45 2.65489 0.00000 0.00000 -0.00361 -0.00361 2.65128 D46 -2.62978 -0.00013 0.00000 -0.00135 -0.00135 -2.63113 D47 0.02197 -0.00026 0.00000 -0.00618 -0.00618 0.01578 D48 2.48519 -0.00114 0.00000 -0.00602 -0.00602 2.47917 D49 -1.22474 -0.00098 0.00000 -0.00325 -0.00325 -1.22798 D50 -0.01083 -0.00011 0.00000 -0.00287 -0.00287 -0.01369 D51 3.11413 0.00013 0.00000 -0.00460 -0.00460 3.10953 D52 -2.69591 0.00002 0.00000 0.00155 0.00155 -2.69435 D53 0.42905 0.00025 0.00000 -0.00018 -0.00018 0.42887 D54 0.01426 0.00003 0.00000 0.00336 0.00336 0.01762 D55 -3.11416 -0.00015 0.00000 0.00473 0.00473 -3.10942 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.011461 0.001800 NO RMS Displacement 0.003590 0.001200 NO Predicted change in Energy=-4.727660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102493 0.672072 -1.415788 2 6 0 -1.079418 -0.724352 -1.439879 3 6 0 0.058248 -1.373309 -0.965110 4 6 0 1.401718 -0.753924 -1.148930 5 6 0 1.376435 0.768868 -1.146754 6 6 0 0.017526 1.340367 -0.926018 7 1 0 -2.039641 1.213160 -1.616453 8 1 0 -1.994524 -1.290979 -1.670470 9 1 0 0.044584 -2.464536 -0.809408 10 1 0 2.107153 -1.119618 -0.355847 11 1 0 2.089442 1.161158 -0.373622 12 1 0 -0.030355 2.424223 -0.730592 13 1 0 1.810592 -1.115659 -2.133511 14 1 0 1.745618 1.146567 -2.141194 15 6 0 -1.529942 -1.194314 1.395995 16 6 0 -0.136992 -0.758181 1.097097 17 6 0 -0.134777 0.650723 1.116896 18 6 0 -1.523791 1.084603 1.433831 19 1 0 0.705547 -1.411014 1.340077 20 1 0 0.715821 1.290550 1.365303 21 8 0 -2.338596 -0.055291 1.580968 22 8 0 -2.085344 -2.274558 1.515291 23 8 0 -2.069928 2.163457 1.600014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396823 0.000000 3 C 2.394580 1.393138 0.000000 4 C 2.894088 2.498311 1.490750 0.000000 5 C 2.495362 2.889090 2.521811 1.523003 0.000000 6 C 1.393175 2.393827 2.714263 2.520264 1.490627 7 H 1.100586 2.169599 3.393406 3.991359 3.476721 8 H 2.171210 1.100753 2.172138 3.477770 3.985048 9 H 3.394377 2.165437 1.102365 2.209814 3.513194 10 H 3.825631 3.389040 2.152573 1.122654 2.173904 11 H 3.393193 3.838453 3.301382 2.177523 1.122498 12 H 2.165412 3.393693 3.805798 3.510906 2.211888 13 H 3.492445 2.997733 2.121851 1.125802 2.171089 14 H 2.977095 3.460204 3.252716 2.171342 1.125995 15 C 3.401799 2.909643 2.851176 3.907073 4.332053 16 C 3.048345 2.706576 2.160832 2.722550 3.107604 17 C 2.711350 3.052913 2.910105 3.076982 2.724304 18 C 2.909983 3.424616 3.781415 4.313866 3.894922 19 H 3.899108 3.374279 2.394641 2.666753 3.374359 20 H 3.379829 3.892526 3.599912 3.312355 2.649338 21 O 3.322282 3.340463 3.736917 4.682988 4.682004 22 O 4.270814 3.485406 3.399946 4.644351 5.322860 23 O 3.500746 4.308306 4.859805 5.302842 4.622449 6 7 8 9 10 6 C 0.000000 7 H 2.173664 0.000000 8 H 3.395075 2.505128 0.000000 9 H 3.806786 4.303576 2.505320 0.000000 10 H 3.277677 4.922081 4.310609 2.503740 0.000000 11 H 2.151765 4.312384 4.936959 4.185333 2.280914 12 H 1.102374 2.507719 4.306281 4.889969 4.155501 13 H 3.271879 4.529353 3.837193 2.586794 1.802236 14 H 2.121441 3.822037 4.489084 4.207997 2.907536 15 C 3.769750 3.889803 3.102964 2.992724 4.037697 16 C 2.919037 3.856113 3.375459 2.565029 2.697753 17 C 2.161551 3.378763 3.872761 3.667105 3.213928 18 C 2.830188 3.096266 3.937215 4.481999 4.609262 19 H 3.630242 4.812838 4.045761 2.483358 2.219362 20 H 2.395882 4.060717 4.819354 4.390968 3.272166 21 O 3.712702 3.452802 3.495306 4.147036 4.964749 22 O 4.842493 4.687653 3.335378 3.158625 4.734140 23 O 3.378725 3.354048 4.757613 5.629814 5.661447 11 12 13 14 15 11 H 0.000000 12 H 2.493251 0.000000 13 H 2.891170 4.229425 0.000000 14 H 1.800761 2.603129 2.263173 0.000000 15 C 4.666876 4.457011 4.860326 5.359172 0.000000 16 C 3.286926 3.671446 3.789156 4.202239 1.489920 17 C 2.725681 2.563088 4.179679 3.794324 2.329924 18 C 4.040816 2.951214 5.355856 4.844964 2.279239 19 H 3.386443 4.420211 3.657071 4.443221 2.246664 20 H 2.219783 2.496952 4.385210 3.657422 3.349469 21 O 4.990760 4.101131 5.668995 5.655065 1.409081 22 O 5.727214 5.598707 5.462154 6.304780 1.220504 23 O 4.711709 3.107987 6.304780 5.439586 3.407028 16 17 18 19 20 16 C 0.000000 17 C 1.409045 0.000000 18 C 2.330763 1.489315 0.000000 19 H 1.093207 2.237568 3.347662 0.000000 20 H 2.235291 1.092978 2.250105 2.701701 0.000000 21 O 2.361196 2.360220 1.408870 3.341081 3.344736 22 O 2.504069 3.538460 3.406749 2.926685 4.536410 23 O 3.539088 2.503314 1.220578 4.532954 2.928729 21 22 23 21 O 0.000000 22 O 2.234636 0.000000 23 O 2.235036 4.438851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855573 0.674079 1.449431 2 6 0 -0.869061 -0.722548 1.430340 3 6 0 -1.317854 -1.361915 0.276811 4 6 0 -2.398810 -0.746320 -0.544720 5 6 0 -2.401213 0.776213 -0.506943 6 6 0 -1.300042 1.352001 0.316380 7 1 0 -0.350086 1.211062 2.266389 8 1 0 -0.384608 -1.293656 2.237060 9 1 0 -1.181649 -2.449823 0.162300 10 1 0 -2.321747 -1.096136 -1.608694 11 1 0 -2.354474 1.183833 -1.551770 12 1 0 -1.142469 2.439537 0.228834 13 1 0 -3.382644 -1.127607 -0.152136 14 1 0 -3.374802 1.134017 -0.068805 15 6 0 1.476872 -1.135895 -0.240518 16 6 0 0.281746 -0.705809 -1.019338 17 6 0 0.274279 0.703210 -1.015118 18 6 0 1.467142 1.143323 -0.239594 19 1 0 -0.125691 -1.353670 -1.799961 20 1 0 -0.153320 1.347859 -1.787250 21 8 0 2.159048 0.006590 0.223026 22 8 0 1.966375 -2.213546 0.057283 23 8 0 1.952899 2.225276 0.048898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574504 0.8539771 0.6487275 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3263136025 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514564334638E-01 A.U. after 13 cycles Convg = 0.4356D-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 -0.000364654 -0.000219218 0.000752817 2 6 -0.000292883 -0.000242659 0.000361967 3 6 0.000260469 -0.000056300 0.000036250 4 6 0.000205399 0.000413021 0.000217490 5 6 -0.000098584 0.000084802 -0.000070675 6 6 0.000057588 0.000140439 -0.000157592 7 1 0.000201649 0.000314394 -0.000405946 8 1 0.000095214 -0.000017103 -0.000106082 9 1 -0.000118233 0.000010739 0.000277426 10 1 0.000005966 -0.000571570 -0.000253048 11 1 0.000056118 0.000069044 -0.000086615 12 1 0.000022913 -0.000041916 0.000217471 13 1 -0.000012905 0.000053123 -0.000016898 14 1 -0.000073692 -0.000069245 -0.000054778 15 6 -0.000130423 0.000259918 -0.000802146 16 6 -0.000340992 -0.000230099 0.000024981 17 6 -0.000148214 0.000127163 -0.000210221 18 6 0.000322103 -0.000214107 0.000248942 19 1 0.000224032 0.000366714 -0.000077283 20 1 -0.000012543 -0.000073299 0.000272590 21 8 0.000147930 -0.000091832 0.000169354 22 8 0.000074249 0.000032768 0.000055645 23 8 -0.000080508 -0.000044775 -0.000393649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802146 RMS 0.000241019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000952968 RMS 0.000256850 Search for a saddle point. Step number 31 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 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 --- -0.26211 0.00126 0.00666 0.01051 0.01465 Eigenvalues --- 0.01720 0.02248 0.02600 0.02729 0.03054 Eigenvalues --- 0.03814 0.04180 0.04443 0.04671 0.05177 Eigenvalues --- 0.05211 0.05752 0.06344 0.07692 0.08158 Eigenvalues --- 0.08813 0.09030 0.09379 0.09843 0.10681 Eigenvalues --- 0.10871 0.11421 0.12303 0.13724 0.14927 Eigenvalues --- 0.17377 0.18686 0.19681 0.21933 0.25008 Eigenvalues --- 0.26891 0.29394 0.31538 0.31731 0.32380 Eigenvalues --- 0.33161 0.34200 0.35014 0.35570 0.36638 Eigenvalues --- 0.37088 0.38359 0.39546 0.40643 0.41559 Eigenvalues --- 0.43790 0.46383 0.48333 0.52506 0.59664 Eigenvalues --- 0.68290 0.75419 0.88901 1.15770 1.18944 Eigenvalues --- 1.34986 2.10835 6.72881 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.25513 -0.24486 0.23260 -0.23258 -0.22123 D31 D48 R16 R2 D9 1 0.20792 -0.19897 0.19831 -0.19528 0.19458 RFO step: Lambda0=9.956892322D-08 Lambda=-2.29542955D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01072384 RMS(Int)= 0.00008035 Iteration 2 RMS(Cart)= 0.00018999 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63961 0.00022 0.00000 -0.00083 -0.00082 2.63879 R2 2.63272 0.00016 0.00000 0.00096 0.00097 2.63369 R3 2.07981 0.00023 0.00000 -0.00049 -0.00050 2.07931 R4 2.63265 0.00019 0.00000 0.00098 0.00098 2.63363 R5 2.08012 -0.00005 0.00000 0.00012 0.00012 2.08024 R6 2.81711 0.00022 0.00000 0.00033 0.00033 2.81744 R7 2.08317 0.00003 0.00000 -0.00007 -0.00007 2.08310 R8 2.87806 0.00009 0.00000 -0.00007 -0.00009 2.87797 R9 2.12151 -0.00010 0.00000 0.00045 0.00044 2.12195 R10 2.12746 -0.00001 0.00000 0.00032 0.00032 2.12777 R11 2.81688 0.00008 0.00000 0.00009 0.00009 2.81696 R12 2.12121 0.00000 0.00000 0.00013 0.00013 2.12135 R13 2.12782 0.00000 0.00000 -0.00002 -0.00002 2.12780 R14 2.08318 0.00000 0.00000 -0.00008 -0.00008 2.08310 R15 5.85109 -0.00050 0.00000 0.01082 0.01082 5.86192 R16 4.19399 -0.00027 0.00000 0.02578 0.02578 4.21976 R17 2.81554 -0.00024 0.00000 -0.00021 -0.00021 2.81533 R18 2.66278 -0.00023 0.00000 -0.00039 -0.00039 2.66239 R19 2.30642 -0.00006 0.00000 0.00013 0.00013 2.30655 R20 2.66271 -0.00011 0.00000 0.00093 0.00093 2.66364 R21 2.06586 -0.00005 0.00000 -0.00086 -0.00086 2.06500 R22 2.81440 -0.00027 0.00000 0.00052 0.00052 2.81492 R23 2.06543 0.00001 0.00000 0.00011 0.00011 2.06554 R24 2.66238 -0.00008 0.00000 0.00021 0.00021 2.66258 R25 2.30656 -0.00006 0.00000 -0.00001 -0.00001 2.30655 A1 2.06274 -0.00011 0.00000 0.00019 0.00017 2.06291 A2 2.09719 0.00024 0.00000 -0.00107 -0.00106 2.09613 A3 2.10925 -0.00008 0.00000 0.00067 0.00068 2.10993 A4 2.06383 0.00013 0.00000 0.00100 0.00097 2.06480 A5 2.09959 -0.00002 0.00000 -0.00041 -0.00040 2.09920 A6 2.10656 -0.00006 0.00000 -0.00065 -0.00064 2.10592 A7 2.09483 -0.00004 0.00000 -0.00315 -0.00318 2.09165 A8 2.09339 -0.00013 0.00000 0.00109 0.00111 2.09450 A9 2.02626 0.00015 0.00000 0.00053 0.00054 2.02680 A10 1.98263 -0.00010 0.00000 -0.00009 -0.00014 1.98249 A11 1.92179 -0.00055 0.00000 0.00127 0.00128 1.92307 A12 1.87721 0.00023 0.00000 -0.00090 -0.00088 1.87633 A13 1.91253 0.00078 0.00000 0.00200 0.00201 1.91454 A14 1.90556 -0.00020 0.00000 -0.00035 -0.00034 1.90522 A15 1.85974 -0.00017 0.00000 -0.00216 -0.00216 1.85759 A16 1.98088 0.00019 0.00000 0.00141 0.00134 1.98222 A17 1.91758 0.00003 0.00000 -0.00034 -0.00032 1.91726 A18 1.90571 -0.00014 0.00000 -0.00044 -0.00042 1.90529 A19 1.92100 -0.00004 0.00000 -0.00084 -0.00082 1.92018 A20 1.87662 -0.00008 0.00000 0.00007 0.00009 1.87671 A21 1.85751 0.00002 0.00000 0.00007 0.00006 1.85756 A22 2.09085 -0.00005 0.00000 0.00036 0.00033 2.09117 A23 2.09328 0.00011 0.00000 0.00000 0.00001 2.09330 A24 2.02952 -0.00008 0.00000 -0.00032 -0.00030 2.02922 A25 1.75764 -0.00095 0.00000 -0.01252 -0.01259 1.74505 A26 1.90313 0.00002 0.00000 0.00014 0.00014 1.90327 A27 2.35200 -0.00005 0.00000 -0.00018 -0.00018 2.35182 A28 2.02803 0.00003 0.00000 0.00004 0.00004 2.02807 A29 1.86643 0.00005 0.00000 0.00021 0.00021 1.86664 A30 2.09572 0.00043 0.00000 0.00078 0.00078 2.09650 A31 2.20530 -0.00050 0.00000 -0.00070 -0.00070 2.20460 A32 1.86797 -0.00009 0.00000 -0.00061 -0.00062 1.86736 A33 2.20155 0.00001 0.00000 -0.00106 -0.00108 2.20048 A34 2.10240 -0.00001 0.00000 -0.00217 -0.00218 2.10022 A35 1.90277 0.00007 0.00000 0.00014 0.00014 1.90291 A36 2.35151 -0.00001 0.00000 0.00016 0.00016 2.35167 A37 2.02879 -0.00006 0.00000 -0.00035 -0.00035 2.02844 A38 1.81159 -0.00008 0.00000 0.00532 0.00527 1.81687 A39 1.88431 -0.00006 0.00000 0.00007 0.00007 1.88438 D1 0.00710 -0.00022 0.00000 -0.00910 -0.00909 -0.00199 D2 2.97606 0.00011 0.00000 -0.00957 -0.00956 2.96650 D3 -2.95699 -0.00056 0.00000 -0.00787 -0.00786 -2.96485 D4 0.01196 -0.00024 0.00000 -0.00834 -0.00833 0.00363 D5 0.58991 0.00007 0.00000 0.00163 0.00162 0.59153 D6 -2.95800 0.00001 0.00000 0.00168 0.00167 -2.95633 D7 -2.73046 0.00045 0.00000 0.00020 0.00020 -2.73027 D8 0.00482 0.00039 0.00000 0.00025 0.00025 0.00506 D9 -0.58662 0.00014 0.00000 0.00043 0.00044 -0.58618 D10 2.95972 0.00016 0.00000 0.00460 0.00460 2.96432 D11 2.72833 -0.00019 0.00000 0.00087 0.00088 2.72922 D12 -0.00852 -0.00018 0.00000 0.00505 0.00505 -0.00347 D13 0.54341 0.00002 0.00000 0.01596 0.01595 0.55936 D14 2.69583 0.00055 0.00000 0.01949 0.01947 2.71530 D15 -1.56750 0.00018 0.00000 0.01709 0.01709 -1.55042 D16 -2.98793 -0.00005 0.00000 0.01212 0.01212 -2.97582 D17 -0.83552 0.00047 0.00000 0.01564 0.01563 -0.81988 D18 1.18434 0.00011 0.00000 0.01325 0.01325 1.19759 D19 0.02595 -0.00015 0.00000 -0.02217 -0.02217 0.00378 D20 2.18498 -0.00004 0.00000 -0.02251 -0.02252 2.16246 D21 -2.06718 -0.00007 0.00000 -0.02287 -0.02287 -2.09004 D22 -2.13153 0.00005 0.00000 -0.02528 -0.02527 -2.15680 D23 0.02750 0.00016 0.00000 -0.02562 -0.02562 0.00188 D24 2.05853 0.00012 0.00000 -0.02598 -0.02597 2.03256 D25 2.12088 -0.00007 0.00000 -0.02362 -0.02362 2.09726 D26 -2.00328 0.00005 0.00000 -0.02396 -0.02397 -2.02725 D27 0.02775 0.00001 0.00000 -0.02432 -0.02432 0.00343 D28 -0.55992 0.00032 0.00000 -0.01631 -0.01628 -0.57621 D29 1.63290 0.00035 0.00000 -0.01412 -0.01414 1.61875 D30 -2.59074 0.00042 0.00000 -0.01470 -0.01470 -2.60544 D31 -0.58182 0.00007 0.00000 0.01493 0.01493 -0.56688 D32 2.95172 0.00009 0.00000 0.01482 0.01482 2.96654 D33 -2.73897 -0.00007 0.00000 0.01500 0.01500 -2.72397 D34 0.79456 -0.00006 0.00000 0.01489 0.01489 0.80945 D35 1.52777 -0.00004 0.00000 0.01532 0.01531 1.54308 D36 -1.22188 -0.00002 0.00000 0.01521 0.01520 -1.20668 D37 -0.39676 -0.00068 0.00000 0.02402 0.02405 -0.37271 D38 0.00630 -0.00014 0.00000 0.00020 0.00020 0.00650 D39 2.67983 -0.00033 0.00000 0.00052 0.00053 2.68036 D40 -3.12675 0.00010 0.00000 0.00153 0.00153 -3.12523 D41 -0.45322 -0.00009 0.00000 0.00184 0.00185 -0.45137 D42 -0.01489 0.00007 0.00000 -0.00197 -0.00197 -0.01687 D43 3.11994 -0.00013 0.00000 -0.00302 -0.00302 3.11692 D44 0.00437 0.00016 0.00000 0.00155 0.00154 0.00592 D45 2.65128 -0.00001 0.00000 -0.00697 -0.00697 2.64431 D46 -2.63113 0.00002 0.00000 0.00066 0.00066 -2.63047 D47 0.01578 -0.00015 0.00000 -0.00785 -0.00786 0.00793 D48 2.47917 -0.00089 0.00000 -0.01563 -0.01563 2.46354 D49 -1.22798 -0.00089 0.00000 -0.01486 -0.01486 -1.24284 D50 -0.01369 -0.00012 0.00000 -0.00282 -0.00281 -0.01651 D51 3.10953 0.00017 0.00000 -0.00593 -0.00593 3.10361 D52 -2.69435 0.00003 0.00000 0.00477 0.00477 -2.68958 D53 0.42887 0.00032 0.00000 0.00166 0.00166 0.43053 D54 0.01762 0.00003 0.00000 0.00294 0.00294 0.02056 D55 -3.10942 -0.00020 0.00000 0.00540 0.00540 -3.10402 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.038556 0.001800 NO RMS Displacement 0.010786 0.001200 NO Predicted change in Energy=-1.153099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099750 0.673901 -1.419440 2 6 0 -1.081687 -0.722288 -1.434707 3 6 0 0.055439 -1.373670 -0.960442 4 6 0 1.398973 -0.757332 -1.155107 5 6 0 1.378921 0.765417 -1.139777 6 6 0 0.020522 1.341619 -0.928003 7 1 0 -2.034472 1.215973 -1.627199 8 1 0 -2.000072 -1.286790 -1.657645 9 1 0 0.040116 -2.464429 -0.801897 10 1 0 2.114662 -1.134229 -0.376250 11 1 0 2.085178 1.148069 -0.355596 12 1 0 -0.025013 2.426524 -0.738162 13 1 0 1.793503 -1.111759 -2.148352 14 1 0 1.760321 1.150079 -2.126900 15 6 0 -1.523910 -1.196075 1.395747 16 6 0 -0.133264 -0.752893 1.097055 17 6 0 -0.138625 0.656539 1.113618 18 6 0 -1.530252 1.082864 1.430645 19 1 0 0.712860 -1.399742 1.341527 20 1 0 0.707340 1.300497 1.367368 21 8 0 -2.339142 -0.061442 1.577213 22 8 0 -2.072945 -2.279284 1.518276 23 8 0 -2.081817 2.158465 1.599925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396390 0.000000 3 C 2.395348 1.393658 0.000000 4 C 2.891698 2.496613 1.490922 0.000000 5 C 2.496076 2.890474 2.521797 1.522958 0.000000 6 C 1.393688 2.394019 2.715707 2.521368 1.490672 7 H 1.100323 2.168342 3.393898 3.988150 3.477331 8 H 2.170629 1.100815 2.172272 3.476546 3.987146 9 H 3.395552 2.166552 1.102328 2.210302 3.512616 10 H 3.832756 3.392148 2.153835 1.122889 2.175533 11 H 3.391219 3.832982 3.293151 2.177303 1.122569 12 H 2.165845 3.393634 3.807540 3.512623 2.211697 13 H 3.477184 2.987924 2.121460 1.125969 2.170919 14 H 2.984502 3.473024 3.261373 2.170983 1.125985 15 C 3.406171 2.903706 2.842096 3.904177 4.324670 16 C 3.050014 2.703750 2.157374 2.723968 3.097642 17 C 2.709325 3.047046 2.908802 3.083886 2.718932 18 C 2.911282 3.416143 3.777072 4.318888 3.895014 19 H 3.899806 3.374436 2.394147 2.667700 3.359825 20 H 3.380014 3.891517 3.604836 3.328047 2.650115 21 O 3.325169 3.330101 3.727687 4.682237 4.678646 22 O 4.277684 3.482376 3.390309 4.638699 5.315151 23 O 3.504989 4.302092 4.857914 5.311118 4.628527 6 7 8 9 10 6 C 0.000000 7 H 2.174319 0.000000 8 H 3.394659 2.503184 0.000000 9 H 3.808187 4.304695 2.506293 0.000000 10 H 3.289327 4.929871 4.312340 2.500870 0.000000 11 H 2.151259 4.311972 4.930835 4.175118 2.282582 12 H 1.102330 2.508733 4.305230 4.891802 4.169910 13 H 3.263706 4.510358 3.829183 2.591723 1.801108 14 H 2.121542 3.828119 4.505450 4.216564 2.899723 15 C 3.771602 3.900879 3.091628 2.980695 4.047592 16 C 2.917446 3.861682 3.370221 2.562310 2.714629 17 C 2.159370 3.379242 3.862823 3.666277 3.240966 18 C 2.834621 3.101994 3.920909 4.475890 4.633116 19 H 3.625625 4.816963 4.045712 2.486043 2.233003 20 H 2.396276 4.061047 4.814025 4.396086 3.308875 21 O 3.716544 3.463072 3.475737 4.134656 4.980287 22 O 4.845392 4.702373 3.328186 3.143645 4.736711 23 O 3.387844 3.362270 4.742175 5.625167 5.688369 11 12 13 14 15 11 H 0.000000 12 H 2.496740 0.000000 13 H 2.899288 4.220792 0.000000 14 H 1.800848 2.597176 2.262183 0.000000 15 C 4.646261 4.463574 4.855201 5.357206 0.000000 16 C 3.262720 3.672661 3.791290 4.195337 1.489807 17 C 2.710257 2.564146 4.183353 3.788210 2.330406 18 C 4.033144 2.962244 5.354712 4.846496 2.279215 19 H 3.354821 4.416999 3.664693 4.430434 2.246678 20 H 2.211398 2.497506 4.399888 3.652576 3.348455 21 O 4.977276 4.111706 5.662310 5.656309 1.408874 22 O 5.705097 5.606261 5.454970 6.304107 1.220571 23 O 4.712623 3.125532 6.305716 5.446843 3.406742 16 17 18 19 20 16 C 0.000000 17 C 1.409540 0.000000 18 C 2.330851 1.489592 0.000000 19 H 1.092751 2.237245 3.347063 0.000000 20 H 2.235195 1.093036 2.249041 2.700369 0.000000 21 O 2.361050 2.360655 1.408979 3.340855 3.343645 22 O 2.503929 3.538983 3.406792 2.926695 4.535150 23 O 3.539174 2.503652 1.220573 4.531869 2.927386 21 22 23 21 O 0.000000 22 O 2.234537 0.000000 23 O 2.234887 4.438509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859083 0.682855 1.447639 2 6 0 -0.863401 -0.713434 1.431487 3 6 0 -1.312943 -1.359601 0.281416 4 6 0 -2.401731 -0.750010 -0.534544 5 6 0 -2.397718 0.772827 -0.515752 6 6 0 -1.302736 1.355929 0.310753 7 1 0 -0.359764 1.223703 2.265486 8 1 0 -0.371115 -1.279296 2.237248 9 1 0 -1.174092 -2.447495 0.170356 10 1 0 -2.342478 -1.115543 -1.594617 11 1 0 -2.338520 1.166846 -1.565230 12 1 0 -1.150357 2.443987 0.221076 13 1 0 -3.381788 -1.122099 -0.123637 14 1 0 -3.374388 1.139856 -0.092375 15 6 0 1.471969 -1.138394 -0.240927 16 6 0 0.278351 -0.703804 -1.019344 17 6 0 0.274510 0.705716 -1.013028 18 6 0 1.469918 1.140819 -0.238063 19 1 0 -0.131255 -1.348574 -1.800753 20 1 0 -0.146144 1.351724 -1.787917 21 8 0 2.157032 0.001182 0.224887 22 8 0 1.959009 -2.218001 0.054089 23 8 0 1.962344 2.220502 0.047590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577189 0.8545002 0.6489086 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3714537993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514690106593E-01 A.U. after 13 cycles Convg = 0.3173D-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 -0.000489748 -0.000694466 0.000922595 2 6 -0.000559556 -0.000108808 0.000075022 3 6 0.000543809 0.000411633 0.000703655 4 6 0.000328103 0.000120257 0.000096129 5 6 0.000148790 0.000154303 -0.000214383 6 6 0.000095335 -0.000399030 0.000526141 7 1 0.000106228 0.000517781 -0.000396554 8 1 0.000147148 -0.000036513 -0.000280612 9 1 -0.000189262 0.000031572 0.000282731 10 1 -0.000304195 -0.000310214 -0.000179098 11 1 0.000113274 0.000097864 -0.000138745 12 1 0.000010610 -0.000046307 0.000238654 13 1 -0.000048692 0.000077715 -0.000044672 14 1 -0.000038427 -0.000086154 -0.000060929 15 6 -0.000088205 0.000180380 -0.000527082 16 6 -0.000510685 -0.000603975 -0.000961647 17 6 -0.000328158 0.000794803 -0.000378855 18 6 0.000409173 -0.000274715 0.000362153 19 1 0.000480436 0.000210836 0.000100426 20 1 0.000030575 -0.000057217 0.000266676 21 8 0.000140634 0.000033823 0.000178850 22 8 0.000069784 0.000044345 -0.000028065 23 8 -0.000066971 -0.000057913 -0.000542389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961647 RMS 0.000348519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001302958 RMS 0.000326363 Search for a saddle point. Step number 32 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 0 Eigenvalues --- -0.26378 0.00176 0.00664 0.01032 0.01515 Eigenvalues --- 0.01644 0.02188 0.02600 0.02748 0.03056 Eigenvalues --- 0.03828 0.04174 0.04452 0.04697 0.05205 Eigenvalues --- 0.05292 0.05809 0.06338 0.07727 0.08166 Eigenvalues --- 0.08803 0.09035 0.09373 0.09866 0.10681 Eigenvalues --- 0.10923 0.11409 0.12293 0.13714 0.15007 Eigenvalues --- 0.17374 0.18694 0.19671 0.21918 0.25046 Eigenvalues --- 0.26864 0.29425 0.31528 0.31729 0.32379 Eigenvalues --- 0.33163 0.34199 0.35010 0.35567 0.36638 Eigenvalues --- 0.37086 0.38363 0.39546 0.40622 0.41552 Eigenvalues --- 0.43798 0.46376 0.48322 0.52521 0.59609 Eigenvalues --- 0.68273 0.75359 0.88890 1.15601 1.18937 Eigenvalues --- 1.34365 2.10110 6.69594 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D13 1 -0.25578 -0.25002 -0.24148 0.23330 -0.22518 D31 R2 D9 D7 R16 1 0.19858 -0.19631 0.18287 -0.18138 0.17711 RFO step: Lambda0=1.111882188D-05 Lambda=-1.45140591D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264664 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63879 -0.00021 0.00000 0.00065 0.00065 2.63945 R2 2.63369 0.00044 0.00000 -0.00054 -0.00054 2.63315 R3 2.07931 0.00055 0.00000 0.00029 0.00029 2.07959 R4 2.63363 0.00032 0.00000 -0.00048 -0.00048 2.63315 R5 2.08024 -0.00005 0.00000 0.00001 0.00001 2.08025 R6 2.81744 0.00017 0.00000 -0.00001 -0.00002 2.81742 R7 2.08310 0.00001 0.00000 0.00003 0.00003 2.08313 R8 2.87797 -0.00020 0.00000 -0.00003 -0.00003 2.87795 R9 2.12195 -0.00055 0.00000 0.00005 0.00005 2.12201 R10 2.12777 0.00000 0.00000 0.00010 0.00010 2.12787 R11 2.81696 0.00024 0.00000 -0.00006 -0.00006 2.81691 R12 2.12135 0.00001 0.00000 -0.00017 -0.00017 2.12118 R13 2.12780 0.00001 0.00000 0.00015 0.00015 2.12795 R14 2.08310 0.00000 0.00000 -0.00003 -0.00003 2.08307 R15 5.86192 -0.00091 0.00000 0.00688 0.00688 5.86879 R16 4.21976 -0.00069 0.00000 -0.00179 -0.00179 4.21797 R17 2.81533 -0.00025 0.00000 -0.00012 -0.00012 2.81521 R18 2.66239 -0.00011 0.00000 -0.00004 -0.00004 2.66235 R19 2.30655 -0.00007 0.00000 0.00000 0.00000 2.30654 R20 2.66364 0.00046 0.00000 -0.00072 -0.00072 2.66292 R21 2.06500 0.00033 0.00000 0.00004 0.00004 2.06504 R22 2.81492 -0.00038 0.00000 -0.00024 -0.00024 2.81468 R23 2.06554 0.00005 0.00000 -0.00007 -0.00007 2.06547 R24 2.66258 -0.00006 0.00000 -0.00002 -0.00002 2.66256 R25 2.30655 -0.00010 0.00000 -0.00001 -0.00001 2.30654 A1 2.06291 -0.00021 0.00000 -0.00004 -0.00004 2.06287 A2 2.09613 0.00031 0.00000 0.00070 0.00070 2.09683 A3 2.10993 -0.00004 0.00000 0.00008 0.00008 2.11001 A4 2.06480 -0.00008 0.00000 0.00026 0.00026 2.06506 A5 2.09920 0.00007 0.00000 -0.00027 -0.00027 2.09893 A6 2.10592 0.00006 0.00000 -0.00023 -0.00023 2.10570 A7 2.09165 0.00011 0.00000 0.00083 0.00083 2.09247 A8 2.09450 -0.00029 0.00000 -0.00069 -0.00069 2.09381 A9 2.02680 0.00009 0.00000 0.00016 0.00016 2.02696 A10 1.98249 -0.00008 0.00000 0.00010 0.00009 1.98258 A11 1.92307 -0.00051 0.00000 -0.00017 -0.00017 1.92291 A12 1.87633 0.00015 0.00000 0.00019 0.00019 1.87652 A13 1.91454 0.00060 0.00000 0.00117 0.00117 1.91571 A14 1.90522 -0.00004 0.00000 -0.00008 -0.00008 1.90514 A15 1.85759 -0.00014 0.00000 -0.00135 -0.00135 1.85624 A16 1.98222 -0.00010 0.00000 0.00018 0.00017 1.98239 A17 1.91726 0.00005 0.00000 0.00038 0.00038 1.91764 A18 1.90529 -0.00001 0.00000 -0.00062 -0.00062 1.90467 A19 1.92018 0.00009 0.00000 0.00065 0.00065 1.92083 A20 1.87671 0.00002 0.00000 -0.00108 -0.00108 1.87563 A21 1.85756 -0.00004 0.00000 0.00046 0.00046 1.85802 A22 2.09117 0.00012 0.00000 -0.00052 -0.00052 2.09065 A23 2.09330 0.00001 0.00000 0.00045 0.00045 2.09375 A24 2.02922 -0.00022 0.00000 0.00044 0.00044 2.02966 A25 1.74505 -0.00130 0.00000 0.00190 0.00190 1.74695 A26 1.90327 -0.00004 0.00000 -0.00012 -0.00012 1.90315 A27 2.35182 -0.00003 0.00000 -0.00002 -0.00002 2.35179 A28 2.02807 0.00007 0.00000 0.00014 0.00014 2.02821 A29 1.86664 0.00004 0.00000 0.00020 0.00019 1.86683 A30 2.09650 0.00038 0.00000 0.00044 0.00044 2.09695 A31 2.20460 -0.00057 0.00000 -0.00033 -0.00033 2.20427 A32 1.86736 -0.00017 0.00000 0.00004 0.00004 1.86740 A33 2.20048 0.00007 0.00000 0.00065 0.00065 2.20113 A34 2.10022 -0.00003 0.00000 0.00041 0.00040 2.10062 A35 1.90291 0.00013 0.00000 0.00003 0.00003 1.90294 A36 2.35167 -0.00007 0.00000 0.00001 0.00001 2.35167 A37 2.02844 -0.00006 0.00000 -0.00001 -0.00001 2.02842 A38 1.81687 -0.00002 0.00000 -0.00107 -0.00107 1.81580 A39 1.88438 0.00004 0.00000 -0.00009 -0.00009 1.88429 D1 -0.00199 -0.00017 0.00000 -0.00024 -0.00024 -0.00223 D2 2.96650 0.00014 0.00000 -0.00175 -0.00175 2.96475 D3 -2.96485 -0.00062 0.00000 -0.00485 -0.00486 -2.96971 D4 0.00363 -0.00031 0.00000 -0.00636 -0.00636 -0.00273 D5 0.59153 0.00034 0.00000 0.00069 0.00069 0.59222 D6 -2.95633 0.00004 0.00000 0.00181 0.00181 -2.95452 D7 -2.73027 0.00083 0.00000 0.00541 0.00541 -2.72486 D8 0.00506 0.00052 0.00000 0.00652 0.00652 0.01158 D9 -0.58618 -0.00017 0.00000 0.00229 0.00229 -0.58389 D10 2.96432 0.00007 0.00000 0.00142 0.00142 2.96574 D11 2.72922 -0.00048 0.00000 0.00381 0.00381 2.73302 D12 -0.00347 -0.00024 0.00000 0.00293 0.00293 -0.00054 D13 0.55936 0.00035 0.00000 -0.00491 -0.00491 0.55445 D14 2.71530 0.00069 0.00000 -0.00343 -0.00343 2.71187 D15 -1.55042 0.00035 0.00000 -0.00500 -0.00500 -1.55542 D16 -2.97582 0.00003 0.00000 -0.00427 -0.00427 -2.98009 D17 -0.81988 0.00038 0.00000 -0.00278 -0.00278 -0.82267 D18 1.19759 0.00003 0.00000 -0.00436 -0.00436 1.19322 D19 0.00378 -0.00016 0.00000 0.00516 0.00516 0.00894 D20 2.16246 -0.00008 0.00000 0.00643 0.00643 2.16889 D21 -2.09004 -0.00011 0.00000 0.00685 0.00685 -2.08320 D22 -2.15680 0.00010 0.00000 0.00441 0.00441 -2.15239 D23 0.00188 0.00018 0.00000 0.00568 0.00568 0.00756 D24 2.03256 0.00015 0.00000 0.00610 0.00610 2.03865 D25 2.09726 -0.00006 0.00000 0.00541 0.00541 2.10266 D26 -2.02725 0.00002 0.00000 0.00668 0.00668 -2.02057 D27 0.00343 0.00000 0.00000 0.00710 0.00710 0.01053 D28 -0.57621 0.00007 0.00000 0.00144 0.00144 -0.57476 D29 1.61875 0.00004 0.00000 0.00229 0.00228 1.62104 D30 -2.60544 0.00023 0.00000 0.00205 0.00205 -2.60339 D31 -0.56688 -0.00018 0.00000 -0.00340 -0.00340 -0.57029 D32 2.96654 0.00007 0.00000 -0.00449 -0.00449 2.96205 D33 -2.72397 -0.00023 0.00000 -0.00453 -0.00453 -2.72850 D34 0.80945 0.00001 0.00000 -0.00562 -0.00562 0.80383 D35 1.54308 -0.00024 0.00000 -0.00482 -0.00482 1.53826 D36 -1.20668 0.00000 0.00000 -0.00591 -0.00591 -1.21259 D37 -0.37271 -0.00117 0.00000 -0.00234 -0.00234 -0.37505 D38 0.00650 -0.00017 0.00000 -0.00207 -0.00207 0.00444 D39 2.68036 -0.00062 0.00000 -0.00161 -0.00161 2.67875 D40 -3.12523 0.00014 0.00000 -0.00254 -0.00254 -3.12776 D41 -0.45137 -0.00032 0.00000 -0.00208 -0.00208 -0.45346 D42 -0.01687 0.00003 0.00000 0.00275 0.00275 -0.01412 D43 3.11692 -0.00021 0.00000 0.00312 0.00312 3.12004 D44 0.00592 0.00022 0.00000 0.00058 0.00058 0.00649 D45 2.64431 -0.00008 0.00000 0.00287 0.00287 2.64719 D46 -2.63047 0.00037 0.00000 -0.00020 -0.00020 -2.63067 D47 0.00793 0.00007 0.00000 0.00210 0.00210 0.01002 D48 2.46354 -0.00047 0.00000 0.00050 0.00050 2.46404 D49 -1.24284 -0.00077 0.00000 0.00126 0.00126 -1.24158 D50 -0.01651 -0.00021 0.00000 0.00109 0.00109 -0.01542 D51 3.10361 0.00023 0.00000 0.00236 0.00236 3.10596 D52 -2.68958 0.00003 0.00000 -0.00114 -0.00114 -2.69073 D53 0.43053 0.00047 0.00000 0.00013 0.00013 0.43066 D54 0.02056 0.00011 0.00000 -0.00239 -0.00239 0.01818 D55 -3.10402 -0.00024 0.00000 -0.00339 -0.00339 -3.10742 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.010774 0.001800 NO RMS Displacement 0.002645 0.001200 NO Predicted change in Energy=-1.703461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099910 0.674274 -1.418453 2 6 0 -1.081371 -0.722253 -1.433916 3 6 0 0.056051 -1.373503 -0.960926 4 6 0 1.399582 -0.756526 -1.153515 5 6 0 1.378417 0.766225 -1.141685 6 6 0 0.020258 1.342124 -0.927770 7 1 0 -2.033728 1.216851 -1.629728 8 1 0 -2.000241 -1.286818 -1.654724 9 1 0 0.040690 -2.464530 -0.804120 10 1 0 2.113851 -1.132390 -0.372817 11 1 0 2.087235 1.151631 -0.361298 12 1 0 -0.025534 2.426660 -0.735978 13 1 0 1.797198 -1.112847 -2.144907 14 1 0 1.755420 1.148222 -2.131617 15 6 0 -1.525103 -1.196332 1.394883 16 6 0 -0.133815 -0.753939 1.098321 17 6 0 -0.137984 0.655106 1.115586 18 6 0 -1.529356 1.082478 1.431727 19 1 0 0.711840 -1.401349 1.343020 20 1 0 0.708464 1.298793 1.368245 21 8 0 -2.339093 -0.061184 1.578528 22 8 0 -2.075463 -2.279255 1.513920 23 8 0 -2.080523 2.158576 1.599118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 2.395614 1.393405 0.000000 4 C 2.892204 2.496984 1.490914 0.000000 5 C 2.495428 2.889901 2.521856 1.522943 0.000000 6 C 1.393403 2.394039 2.716065 2.521473 1.490643 7 H 1.100474 2.169205 3.394761 3.988560 3.476203 8 H 2.170783 1.100823 2.171913 3.477242 3.986668 9 H 3.395654 2.165917 1.102346 2.210417 3.513010 10 H 3.832186 3.391694 2.153728 1.122917 2.176409 11 H 3.391657 3.834321 3.295688 2.177507 1.122481 12 H 2.165852 3.393753 3.807689 3.512544 2.211950 13 H 3.480629 2.990692 2.121637 1.126020 2.170885 14 H 2.980963 3.468840 3.258445 2.170569 1.126063 15 C 3.405116 2.902370 2.842759 3.904042 4.326226 16 C 3.050784 2.703903 2.158798 2.724349 3.100867 17 C 2.710539 3.047467 2.909434 3.083121 2.721597 18 C 2.911113 3.416088 3.777585 4.317881 3.895846 19 H 3.900818 3.374634 2.395622 2.668609 3.363995 20 H 3.380226 3.891046 3.604420 3.325846 2.651832 21 O 3.325413 3.330720 3.729306 4.682441 4.680176 22 O 4.274792 3.478824 3.389485 4.637872 5.315682 23 O 3.502926 4.300787 4.857402 5.309043 4.627625 6 7 8 9 10 6 C 0.000000 7 H 2.174235 0.000000 8 H 3.394438 2.504018 0.000000 9 H 3.808717 4.305509 2.505181 0.000000 10 H 3.288513 4.929621 4.311946 2.501722 0.000000 11 H 2.151643 4.312250 4.932184 4.178643 2.284205 12 H 1.102316 2.509037 4.305052 4.892113 4.168416 13 H 3.265857 4.513192 3.832896 2.590382 1.800265 14 H 2.120762 3.822858 4.501315 4.213612 2.902248 15 C 3.771819 3.902618 3.087725 2.982557 4.046089 16 C 2.919292 3.864704 3.368495 2.564343 2.712835 17 C 2.161559 3.383215 3.861824 3.667332 3.237475 18 C 2.834775 3.105633 3.919372 4.477201 4.629792 19 H 3.627867 4.819787 4.044128 2.488174 2.232055 20 H 2.397330 4.063763 4.812567 4.396327 3.304097 21 O 3.717169 3.466920 3.474323 4.137204 4.978347 22 O 4.844408 4.701811 3.321279 3.144160 4.735549 23 O 3.386007 3.363701 4.739691 5.625674 5.684343 11 12 13 14 15 11 H 0.000000 12 H 2.495972 0.000000 13 H 2.897110 4.223215 0.000000 14 H 1.801150 2.598847 2.261494 0.000000 15 C 4.652535 4.462662 4.855386 5.356769 0.000000 16 C 3.270283 3.673226 3.791590 4.197610 1.489745 17 C 2.716491 2.565021 4.183468 3.791104 2.330221 18 C 4.037258 2.960955 5.355159 4.846803 2.279112 19 H 3.363647 4.418100 3.664270 4.434239 2.246916 20 H 2.216751 2.497717 4.398134 3.656203 3.348907 21 O 4.982592 4.110823 5.663821 5.656225 1.408853 22 O 5.710996 5.604453 5.453901 6.301842 1.220569 23 O 4.714591 3.122103 6.305288 5.445517 3.406701 16 17 18 19 20 16 C 0.000000 17 C 1.409158 0.000000 18 C 2.330477 1.489466 0.000000 19 H 1.092771 2.236725 3.346674 0.000000 20 H 2.235173 1.092997 2.249147 2.700261 0.000000 21 O 2.360881 2.360565 1.408967 3.340613 3.343854 22 O 2.503859 3.538781 3.406793 2.927283 4.535846 23 O 3.538815 2.503533 1.220569 4.531660 2.927623 21 22 23 21 O 0.000000 22 O 2.234617 0.000000 23 O 2.234864 4.438652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858269 0.681781 1.447692 2 6 0 -0.862418 -0.714840 1.430309 3 6 0 -1.313050 -1.360258 0.280552 4 6 0 -2.400832 -0.749893 -0.536155 5 6 0 -2.399229 0.772873 -0.512998 6 6 0 -1.302960 1.355605 0.312007 7 1 0 -0.362157 1.222699 2.267645 8 1 0 -0.367827 -1.281091 2.234393 9 1 0 -1.174935 -2.448306 0.169902 10 1 0 -2.339363 -1.113551 -1.596776 11 1 0 -2.344995 1.170372 -1.561339 12 1 0 -1.149525 2.443465 0.221906 13 1 0 -3.381438 -1.124602 -0.128814 14 1 0 -3.374853 1.136440 -0.084050 15 6 0 1.472640 -1.137816 -0.240724 16 6 0 0.279723 -0.703956 -1.020504 17 6 0 0.274907 0.705181 -1.014499 18 6 0 1.469469 1.141293 -0.239040 19 1 0 -0.129269 -1.348894 -1.802123 20 1 0 -0.147336 1.351272 -1.788399 21 8 0 2.157964 0.002281 0.223360 22 8 0 1.958678 -2.217189 0.056781 23 8 0 1.959834 2.221454 0.048336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576066 0.8545818 0.6489490 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3639851608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514706554700E-01 A.U. after 12 cycles Convg = 0.5590D-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 -0.000385248 -0.000493486 0.000691962 2 6 -0.000438081 -0.000154724 0.000244912 3 6 0.000434234 0.000385239 0.000288360 4 6 0.000311738 -0.000006770 0.000070646 5 6 0.000113765 0.000099069 -0.000138708 6 6 0.000037847 -0.000393308 0.000209378 7 1 0.000123195 0.000378955 -0.000148614 8 1 0.000152406 -0.000025842 -0.000358012 9 1 -0.000138356 0.000053786 0.000377017 10 1 -0.000330415 -0.000198648 -0.000112999 11 1 0.000086551 0.000080346 -0.000102177 12 1 0.000023681 -0.000055049 0.000198096 13 1 -0.000107361 0.000107816 -0.000078589 14 1 0.000014708 -0.000046718 -0.000020070 15 6 -0.000130910 0.000110706 -0.000501451 16 6 -0.000376901 -0.000359774 -0.000615572 17 6 -0.000292320 0.000569105 -0.000085179 18 6 0.000327679 -0.000158293 0.000273388 19 1 0.000439849 0.000152215 -0.000036724 20 1 0.000041706 -0.000061545 0.000175106 21 8 0.000091384 0.000001844 0.000117659 22 8 0.000066614 0.000056463 0.000016190 23 8 -0.000065764 -0.000041388 -0.000464617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691962 RMS 0.000261821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001111005 RMS 0.000260704 Search for a saddle point. Step number 33 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0 0 Eigenvalues --- -0.25219 0.00038 0.00672 0.01038 0.01508 Eigenvalues --- 0.01673 0.02125 0.02606 0.02757 0.03038 Eigenvalues --- 0.03839 0.04166 0.04445 0.04688 0.05185 Eigenvalues --- 0.05337 0.05812 0.06333 0.07744 0.08191 Eigenvalues --- 0.08774 0.08998 0.09352 0.09866 0.10659 Eigenvalues --- 0.10813 0.11385 0.12264 0.13672 0.14967 Eigenvalues --- 0.17378 0.18691 0.19689 0.21908 0.25013 Eigenvalues --- 0.26835 0.29402 0.31525 0.31728 0.32375 Eigenvalues --- 0.33162 0.34198 0.35004 0.35566 0.36631 Eigenvalues --- 0.37086 0.38358 0.39540 0.40618 0.41548 Eigenvalues --- 0.43741 0.46381 0.48312 0.52523 0.59617 Eigenvalues --- 0.68263 0.75348 0.88876 1.15480 1.18928 Eigenvalues --- 1.33838 2.09579 6.69709 Eigenvectors required to have negative eigenvalues: D5 R20 D46 R1 D31 1 -0.27146 -0.25577 -0.24342 0.23601 0.21963 D7 D13 R2 D35 R16 1 -0.21780 -0.20522 -0.19844 0.17784 0.17740 RFO step: Lambda0=5.510864998D-06 Lambda=-1.52955601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01321778 RMS(Int)= 0.00011841 Iteration 2 RMS(Cart)= 0.00025315 RMS(Int)= 0.00002598 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 -0.00017 0.00000 0.00239 0.00242 2.64186 R2 2.63315 0.00026 0.00000 -0.00200 -0.00197 2.63118 R3 2.07959 0.00035 0.00000 0.00095 0.00095 2.08054 R4 2.63315 0.00016 0.00000 -0.00239 -0.00239 2.63076 R5 2.08025 -0.00004 0.00000 -0.00025 -0.00025 2.08000 R6 2.81742 0.00006 0.00000 -0.00084 -0.00086 2.81656 R7 2.08313 0.00000 0.00000 0.00016 0.00016 2.08329 R8 2.87795 -0.00022 0.00000 -0.00022 -0.00025 2.87770 R9 2.12201 -0.00047 0.00000 -0.00132 -0.00132 2.12068 R10 2.12787 0.00000 0.00000 -0.00005 -0.00005 2.12782 R11 2.81691 0.00015 0.00000 0.00005 0.00005 2.81695 R12 2.12118 0.00001 0.00000 -0.00036 -0.00036 2.12082 R13 2.12795 0.00001 0.00000 0.00016 0.00016 2.12811 R14 2.08307 -0.00002 0.00000 0.00010 0.00010 2.08317 R15 5.86879 -0.00069 0.00000 -0.01117 -0.01116 5.85763 R16 4.21797 -0.00050 0.00000 -0.03105 -0.03105 4.18692 R17 2.81521 -0.00014 0.00000 -0.00022 -0.00022 2.81499 R18 2.66235 -0.00007 0.00000 0.00068 0.00067 2.66302 R19 2.30654 -0.00008 0.00000 -0.00015 -0.00015 2.30639 R20 2.66292 0.00032 0.00000 -0.00255 -0.00254 2.66038 R21 2.06504 0.00032 0.00000 0.00194 0.00194 2.06698 R22 2.81468 -0.00029 0.00000 -0.00092 -0.00092 2.81377 R23 2.06547 0.00004 0.00000 -0.00019 -0.00019 2.06528 R24 2.66256 -0.00002 0.00000 -0.00015 -0.00015 2.66241 R25 2.30654 -0.00007 0.00000 -0.00002 -0.00002 2.30652 A1 2.06287 -0.00016 0.00000 -0.00030 -0.00032 2.06254 A2 2.09683 0.00027 0.00000 0.00351 0.00351 2.10033 A3 2.11001 -0.00006 0.00000 -0.00170 -0.00171 2.10830 A4 2.06506 -0.00014 0.00000 -0.00174 -0.00178 2.06328 A5 2.09893 0.00009 0.00000 0.00010 0.00012 2.09905 A6 2.10570 0.00009 0.00000 0.00123 0.00124 2.10694 A7 2.09247 0.00016 0.00000 0.00604 0.00596 2.09843 A8 2.09381 -0.00022 0.00000 -0.00296 -0.00294 2.09087 A9 2.02696 0.00002 0.00000 0.00035 0.00037 2.02733 A10 1.98258 -0.00002 0.00000 0.00037 0.00026 1.98284 A11 1.92291 -0.00046 0.00000 -0.00143 -0.00141 1.92150 A12 1.87652 0.00009 0.00000 0.00015 0.00019 1.87671 A13 1.91571 0.00046 0.00000 -0.00011 -0.00006 1.91565 A14 1.90514 -0.00005 0.00000 0.00027 0.00029 1.90543 A15 1.85624 -0.00004 0.00000 0.00081 0.00080 1.85704 A16 1.98239 -0.00019 0.00000 -0.00202 -0.00215 1.98024 A17 1.91764 0.00007 0.00000 0.00124 0.00127 1.91891 A18 1.90467 0.00003 0.00000 -0.00017 -0.00013 1.90454 A19 1.92083 0.00009 0.00000 0.00173 0.00178 1.92261 A20 1.87563 0.00007 0.00000 -0.00106 -0.00103 1.87461 A21 1.85802 -0.00006 0.00000 0.00035 0.00033 1.85836 A22 2.09065 0.00020 0.00000 0.00020 0.00014 2.09079 A23 2.09375 -0.00002 0.00000 0.00090 0.00093 2.09468 A24 2.02966 -0.00022 0.00000 -0.00070 -0.00067 2.02899 A25 1.74695 -0.00101 0.00000 0.01636 0.01631 1.76326 A26 1.90315 -0.00002 0.00000 -0.00048 -0.00048 1.90266 A27 2.35179 -0.00002 0.00000 0.00080 0.00080 2.35260 A28 2.02821 0.00004 0.00000 -0.00031 -0.00030 2.02791 A29 1.86683 -0.00001 0.00000 0.00015 0.00016 1.86699 A30 2.09695 0.00039 0.00000 0.00185 0.00185 2.09879 A31 2.20427 -0.00048 0.00000 0.00029 0.00028 2.20455 A32 1.86740 -0.00008 0.00000 0.00100 0.00099 1.86839 A33 2.20113 0.00001 0.00000 0.00215 0.00210 2.20323 A34 2.10062 0.00000 0.00000 0.00360 0.00356 2.10418 A35 1.90294 0.00007 0.00000 -0.00045 -0.00044 1.90249 A36 2.35167 -0.00003 0.00000 0.00012 0.00011 2.35178 A37 2.02842 -0.00003 0.00000 0.00043 0.00042 2.02885 A38 1.81580 0.00004 0.00000 -0.00417 -0.00420 1.81160 A39 1.88429 0.00003 0.00000 -0.00013 -0.00014 1.88415 D1 -0.00223 -0.00009 0.00000 0.00960 0.00962 0.00739 D2 2.96475 0.00017 0.00000 0.00705 0.00708 2.97183 D3 -2.96971 -0.00040 0.00000 0.00010 0.00009 -2.96962 D4 -0.00273 -0.00014 0.00000 -0.00245 -0.00245 -0.00518 D5 0.59222 0.00022 0.00000 -0.00157 -0.00158 0.59064 D6 -2.95452 0.00004 0.00000 -0.00060 -0.00062 -2.95514 D7 -2.72486 0.00057 0.00000 0.00855 0.00854 -2.71632 D8 0.01158 0.00039 0.00000 0.00951 0.00950 0.02109 D9 -0.58389 -0.00012 0.00000 0.00302 0.00304 -0.58085 D10 2.96574 0.00000 0.00000 -0.00661 -0.00660 2.95914 D11 2.73302 -0.00038 0.00000 0.00570 0.00571 2.73874 D12 -0.00054 -0.00027 0.00000 -0.00393 -0.00393 -0.00446 D13 0.55445 0.00025 0.00000 -0.02390 -0.02392 0.53053 D14 2.71187 0.00049 0.00000 -0.02487 -0.02490 2.68697 D15 -1.55542 0.00026 0.00000 -0.02457 -0.02459 -1.58001 D16 -2.98009 0.00009 0.00000 -0.01544 -0.01543 -2.99552 D17 -0.82267 0.00033 0.00000 -0.01641 -0.01641 -0.83908 D18 1.19322 0.00009 0.00000 -0.01611 -0.01610 1.17713 D19 0.00894 -0.00012 0.00000 0.03062 0.03061 0.03955 D20 2.16889 -0.00009 0.00000 0.03238 0.03236 2.20125 D21 -2.08320 -0.00011 0.00000 0.03340 0.03340 -2.04979 D22 -2.15239 0.00014 0.00000 0.03231 0.03232 -2.12008 D23 0.00756 0.00017 0.00000 0.03407 0.03406 0.04162 D24 2.03865 0.00015 0.00000 0.03509 0.03511 2.07376 D25 2.10266 -0.00005 0.00000 0.03124 0.03122 2.13389 D26 -2.02057 -0.00001 0.00000 0.03299 0.03297 -1.98760 D27 0.01053 -0.00003 0.00000 0.03402 0.03402 0.04454 D28 -0.57476 0.00002 0.00000 0.01520 0.01524 -0.55952 D29 1.62104 0.00000 0.00000 0.01458 0.01453 1.63557 D30 -2.60339 0.00016 0.00000 0.01530 0.01530 -2.58810 D31 -0.57029 -0.00011 0.00000 -0.01984 -0.01984 -0.59013 D32 2.96205 0.00002 0.00000 -0.02112 -0.02113 2.94092 D33 -2.72850 -0.00013 0.00000 -0.02132 -0.02131 -2.74981 D34 0.80383 0.00000 0.00000 -0.02260 -0.02259 0.78124 D35 1.53826 -0.00014 0.00000 -0.02205 -0.02207 1.51619 D36 -1.21259 -0.00001 0.00000 -0.02334 -0.02335 -1.23594 D37 -0.37505 -0.00111 0.00000 -0.02512 -0.02509 -0.40014 D38 0.00444 -0.00009 0.00000 -0.00220 -0.00220 0.00224 D39 2.67875 -0.00043 0.00000 0.00211 0.00212 2.68087 D40 -3.12776 0.00013 0.00000 -0.00458 -0.00458 -3.13234 D41 -0.45346 -0.00021 0.00000 -0.00027 -0.00026 -0.45372 D42 -0.01412 0.00001 0.00000 0.00477 0.00477 -0.00935 D43 3.12004 -0.00016 0.00000 0.00666 0.00666 3.12670 D44 0.00649 0.00013 0.00000 -0.00112 -0.00112 0.00537 D45 2.64719 -0.00001 0.00000 0.01357 0.01357 2.66076 D46 -2.63067 0.00018 0.00000 -0.00631 -0.00632 -2.63699 D47 0.01002 0.00004 0.00000 0.00838 0.00838 0.01841 D48 2.46404 -0.00052 0.00000 0.01021 0.01021 2.47424 D49 -1.24158 -0.00072 0.00000 0.01551 0.01551 -1.22607 D50 -0.01542 -0.00013 0.00000 0.00409 0.00410 -0.01132 D51 3.10596 0.00023 0.00000 0.01069 0.01069 3.11666 D52 -2.69073 0.00000 0.00000 -0.00915 -0.00915 -2.69988 D53 0.43066 0.00036 0.00000 -0.00255 -0.00256 0.42810 D54 0.01818 0.00007 0.00000 -0.00547 -0.00548 0.01270 D55 -3.10742 -0.00021 0.00000 -0.01069 -0.01070 -3.11811 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.049380 0.001800 NO RMS Displacement 0.013131 0.001200 NO Predicted change in Energy=-4.979657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103357 0.672358 -1.410841 2 6 0 -1.079366 -0.725184 -1.438094 3 6 0 0.059734 -1.373240 -0.968487 4 6 0 1.403170 -0.752705 -1.146213 5 6 0 1.375835 0.769855 -1.151205 6 6 0 0.017325 1.339742 -0.923673 7 1 0 -2.037503 1.216701 -1.618710 8 1 0 -1.996020 -1.291496 -1.662931 9 1 0 0.045047 -2.464868 -0.815225 10 1 0 2.104552 -1.116938 -0.349489 11 1 0 2.095222 1.168184 -0.387429 12 1 0 -0.029797 2.422593 -0.722612 13 1 0 1.818546 -1.118332 -2.126849 14 1 0 1.733997 1.141970 -2.151932 15 6 0 -1.531545 -1.194535 1.393309 16 6 0 -0.137127 -0.758725 1.102344 17 6 0 -0.133630 0.648920 1.123739 18 6 0 -1.523068 1.084286 1.435159 19 1 0 0.706143 -1.412283 1.343499 20 1 0 0.717453 1.289179 1.368997 21 8 0 -2.339098 -0.054963 1.580657 22 8 0 -2.089652 -2.274313 1.503717 23 8 0 -2.069975 2.163809 1.594166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398014 0.000000 3 C 2.394354 1.392140 0.000000 4 C 2.895429 2.499787 1.490460 0.000000 5 C 2.494656 2.888850 2.521579 1.522813 0.000000 6 C 1.392358 2.394009 2.713684 2.519608 1.490668 7 H 1.100976 2.172917 3.395436 3.992498 3.474062 8 H 2.171893 1.100688 2.171418 3.480198 3.985026 9 H 3.393491 2.163047 1.102432 2.210328 3.513874 10 H 3.823445 3.387605 2.151774 1.122218 2.175722 11 H 3.394720 3.842753 3.307518 2.178188 1.122292 12 H 2.165528 3.394408 3.804841 3.509323 2.211569 13 H 3.500965 3.004471 2.121368 1.125996 2.170973 14 H 2.969904 3.451208 3.244993 2.170417 1.126146 15 C 3.395865 2.905443 2.853451 3.906014 4.334309 16 C 3.049212 2.709753 2.169037 2.725539 3.115139 17 C 2.713856 3.057052 2.916150 3.078797 2.732852 18 C 2.906125 3.424418 3.784470 4.312875 3.897664 19 H 3.899539 3.376004 2.400968 2.668249 3.381384 20 H 3.379840 3.894352 3.603457 3.311462 2.656047 21 O 3.317396 3.339009 3.740372 4.682653 4.684455 22 O 4.260317 3.474872 3.397585 4.640822 5.322139 23 O 3.491253 4.303741 4.859379 5.298912 4.621015 6 7 8 9 10 6 C 0.000000 7 H 2.172678 0.000000 8 H 3.394624 2.508930 0.000000 9 H 3.806256 4.305410 2.502271 0.000000 10 H 3.274368 4.920713 4.309326 2.505072 0.000000 11 H 2.152823 4.312519 4.941173 4.193482 2.285456 12 H 1.102366 2.507598 4.306354 4.888911 4.150054 13 H 3.276302 4.536485 3.846573 2.584341 1.800225 14 H 2.120070 3.809740 4.480391 4.201026 2.913551 15 C 3.766958 3.891313 3.092853 2.996166 4.032936 16 C 2.920987 3.862366 3.374325 2.573166 2.694673 17 C 2.166084 3.386463 3.872884 3.672490 3.209068 18 C 2.828809 3.099725 3.932707 4.485500 4.603258 19 H 3.631553 4.818073 4.044118 2.490998 2.215623 20 H 2.397723 4.064656 4.818236 4.394977 3.265982 21 O 3.710741 3.456015 3.488206 4.151150 4.959766 22 O 4.836628 4.683957 3.316980 3.157649 4.729190 23 O 3.372748 3.349723 4.749030 5.630554 5.654005 11 12 13 14 15 11 H 0.000000 12 H 2.490301 0.000000 13 H 2.886223 4.233958 0.000000 14 H 1.801289 2.606515 2.262021 0.000000 15 C 4.680482 4.451515 4.860086 5.356469 0.000000 16 C 3.303904 3.669164 3.792316 4.207619 1.489629 17 C 2.742453 2.562364 4.183359 3.802782 2.329198 18 C 4.052270 2.945658 5.357781 4.845516 2.279221 19 H 3.403595 4.417770 3.656113 4.449576 2.248809 20 H 2.235603 2.493560 4.385140 3.667694 3.350734 21 O 5.003263 4.095876 5.671187 5.652873 1.409208 22 O 5.739372 5.591107 5.458143 6.297226 1.220489 23 O 4.718777 3.097864 6.303888 5.435772 3.407158 16 17 18 19 20 16 C 0.000000 17 C 1.407812 0.000000 18 C 2.329868 1.488981 0.000000 19 H 1.093800 2.236531 3.348229 0.000000 20 H 2.235021 1.092898 2.250843 2.701605 0.000000 21 O 2.360665 2.359727 1.408887 3.342462 3.345746 22 O 2.504089 3.537753 3.406744 2.930058 4.538333 23 O 3.538219 2.503122 1.220557 4.534104 2.930091 21 22 23 21 O 0.000000 22 O 2.234650 0.000000 23 O 2.235074 4.439087 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849168 0.672600 1.448120 2 6 0 -0.866039 -0.725174 1.428478 3 6 0 -1.321230 -1.361845 0.277171 4 6 0 -2.398679 -0.743360 -0.546268 5 6 0 -2.404176 0.778731 -0.499697 6 6 0 -1.297165 1.351425 0.318007 7 1 0 -0.349733 1.211281 2.268202 8 1 0 -0.375565 -1.297238 2.230783 9 1 0 -1.186563 -2.450077 0.163271 10 1 0 -2.317685 -1.090060 -1.610510 11 1 0 -2.369866 1.193769 -1.541861 12 1 0 -1.135833 2.438151 0.227398 13 1 0 -3.383832 -1.128706 -0.160460 14 1 0 -3.373753 1.130475 -0.047589 15 6 0 1.475569 -1.136276 -0.241693 16 6 0 0.284220 -0.704757 -1.024938 17 6 0 0.277499 0.703032 -1.020627 18 6 0 1.467854 1.142933 -0.241779 19 1 0 -0.126245 -1.352059 -1.805270 20 1 0 -0.153460 1.349363 -1.789364 21 8 0 2.159645 0.005873 0.220262 22 8 0 1.960640 -2.214265 0.062014 23 8 0 1.949769 2.224800 0.053317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571131 0.8544941 0.6491168 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3332731611 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514714507269E-01 A.U. after 14 cycles Convg = 0.2540D-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 0.000228448 0.000688045 0.000047230 2 6 0.000281603 -0.000280182 0.001036908 3 6 -0.000324633 -0.000459641 -0.001218765 4 6 0.000017639 0.000102824 -0.000081831 5 6 -0.000404720 -0.000108160 0.000262898 6 6 -0.000078991 0.000560424 -0.001484039 7 1 0.000177964 -0.000177020 0.000253555 8 1 0.000100467 -0.000013797 -0.000281104 9 1 0.000108095 0.000064023 0.000483241 10 1 0.000154423 -0.000398065 0.000093621 11 1 -0.000018827 -0.000001115 0.000017563 12 1 -0.000049831 -0.000019493 0.000074493 13 1 -0.000084901 0.000139037 -0.000082682 14 1 0.000000519 0.000029305 0.000031400 15 6 -0.000214621 0.000146794 -0.000756296 16 6 0.000187078 0.000477552 0.001362867 17 6 0.000123822 -0.000964578 0.000736815 18 6 -0.000055185 -0.000044801 -0.000088453 19 1 -0.000306252 0.000427139 -0.000556064 20 1 -0.000005696 -0.000059958 0.000026739 21 8 0.000092849 -0.000107348 0.000106624 22 8 0.000107886 0.000016173 0.000160577 23 8 -0.000037137 -0.000017158 -0.000145298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484039 RMS 0.000416896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001115092 RMS 0.000294663 Search for a saddle point. Step number 34 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 0 0 0 Eigenvalues --- -0.24485 0.00186 0.00408 0.01036 0.01172 Eigenvalues --- 0.01633 0.02138 0.02691 0.02752 0.02996 Eigenvalues --- 0.03827 0.04172 0.04454 0.04661 0.05202 Eigenvalues --- 0.05357 0.05742 0.06353 0.07744 0.08320 Eigenvalues --- 0.08534 0.08932 0.09324 0.09867 0.10522 Eigenvalues --- 0.10712 0.11378 0.12334 0.13637 0.14772 Eigenvalues --- 0.17388 0.18699 0.19701 0.21939 0.24994 Eigenvalues --- 0.26859 0.29361 0.31531 0.31729 0.32394 Eigenvalues --- 0.33159 0.34200 0.35006 0.35572 0.36637 Eigenvalues --- 0.37089 0.38354 0.39547 0.40595 0.41554 Eigenvalues --- 0.43699 0.46410 0.48324 0.52530 0.59716 Eigenvalues --- 0.68213 0.75374 0.88846 1.15267 1.18917 Eigenvalues --- 1.33096 2.08576 6.72248 Eigenvectors required to have negative eigenvalues: D5 R20 R1 D46 D13 1 -0.25884 -0.25805 0.23794 -0.22960 -0.21666 D7 D31 R2 R16 D9 1 -0.21411 0.20557 -0.20339 0.18822 0.17462 RFO step: Lambda0=2.209514804D-05 Lambda=-4.35923381D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01223961 RMS(Int)= 0.00008530 Iteration 2 RMS(Cart)= 0.00015154 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64186 0.00061 0.00000 -0.00122 -0.00121 2.64065 R2 2.63118 -0.00066 0.00000 0.00140 0.00140 2.63258 R3 2.08054 -0.00041 0.00000 -0.00051 -0.00051 2.08003 R4 2.63076 -0.00031 0.00000 0.00018 0.00018 2.63094 R5 2.08000 -0.00002 0.00000 0.00004 0.00004 2.08004 R6 2.81656 -0.00008 0.00000 -0.00089 -0.00089 2.81567 R7 2.08329 0.00000 0.00000 -0.00010 -0.00010 2.08319 R8 2.87770 0.00034 0.00000 -0.00026 -0.00027 2.87743 R9 2.12068 0.00057 0.00000 -0.00003 -0.00004 2.12064 R10 2.12782 0.00000 0.00000 0.00025 0.00025 2.12808 R11 2.81695 -0.00029 0.00000 0.00015 0.00015 2.81711 R12 2.12082 0.00000 0.00000 0.00018 0.00018 2.12101 R13 2.12811 -0.00002 0.00000 -0.00018 -0.00018 2.12793 R14 2.08317 0.00000 0.00000 0.00029 0.00029 2.08346 R15 5.85763 0.00036 0.00000 -0.02399 -0.02398 5.83365 R16 4.18692 0.00049 0.00000 0.01096 0.01095 4.19787 R17 2.81499 -0.00004 0.00000 -0.00109 -0.00108 2.81391 R18 2.66302 -0.00021 0.00000 0.00062 0.00062 2.66363 R19 2.30639 -0.00005 0.00000 0.00004 0.00004 2.30643 R20 2.66038 -0.00094 0.00000 0.00095 0.00095 2.66133 R21 2.06698 -0.00066 0.00000 -0.00048 -0.00048 2.06650 R22 2.81377 0.00002 0.00000 0.00143 0.00143 2.81520 R23 2.06528 -0.00003 0.00000 0.00036 0.00036 2.06564 R24 2.66241 -0.00012 0.00000 -0.00026 -0.00027 2.66214 R25 2.30652 -0.00002 0.00000 -0.00004 -0.00004 2.30648 A1 2.06254 0.00011 0.00000 0.00017 0.00016 2.06271 A2 2.10033 0.00003 0.00000 0.00071 0.00071 2.10104 A3 2.10830 -0.00015 0.00000 -0.00150 -0.00150 2.10680 A4 2.06328 0.00024 0.00000 -0.00109 -0.00111 2.06217 A5 2.09905 -0.00006 0.00000 0.00065 0.00066 2.09971 A6 2.10694 -0.00014 0.00000 -0.00023 -0.00023 2.10671 A7 2.09843 -0.00016 0.00000 -0.00044 -0.00047 2.09796 A8 2.09087 0.00027 0.00000 0.00150 0.00151 2.09238 A9 2.02733 0.00003 0.00000 -0.00023 -0.00022 2.02711 A10 1.98284 0.00000 0.00000 0.00022 0.00019 1.98302 A11 1.92150 -0.00042 0.00000 -0.00003 -0.00002 1.92148 A12 1.87671 0.00025 0.00000 -0.00008 -0.00007 1.87664 A13 1.91565 0.00049 0.00000 0.00051 0.00051 1.91615 A14 1.90543 -0.00040 0.00000 -0.00100 -0.00099 1.90444 A15 1.85704 0.00007 0.00000 0.00037 0.00037 1.85742 A16 1.98024 0.00030 0.00000 -0.00067 -0.00072 1.97952 A17 1.91891 0.00005 0.00000 -0.00032 -0.00030 1.91861 A18 1.90454 -0.00018 0.00000 0.00081 0.00082 1.90536 A19 1.92261 -0.00016 0.00000 -0.00022 -0.00022 1.92240 A20 1.87461 -0.00005 0.00000 0.00121 0.00124 1.87584 A21 1.85836 0.00003 0.00000 -0.00077 -0.00078 1.85758 A22 2.09079 -0.00007 0.00000 0.00176 0.00174 2.09253 A23 2.09468 0.00004 0.00000 -0.00281 -0.00280 2.09187 A24 2.02899 0.00017 0.00000 -0.00115 -0.00115 2.02784 A25 1.76326 0.00018 0.00000 -0.00876 -0.00887 1.75439 A26 1.90266 0.00009 0.00000 -0.00014 -0.00014 1.90252 A27 2.35260 -0.00011 0.00000 0.00058 0.00059 2.35318 A28 2.02791 0.00002 0.00000 -0.00045 -0.00045 2.02746 A29 1.86699 0.00000 0.00000 0.00067 0.00065 1.86765 A30 2.09879 0.00033 0.00000 0.00370 0.00368 2.10248 A31 2.20455 -0.00015 0.00000 0.00045 0.00043 2.20498 A32 1.86839 0.00015 0.00000 -0.00078 -0.00078 1.86761 A33 2.20323 -0.00009 0.00000 -0.00095 -0.00096 2.20227 A34 2.10418 0.00008 0.00000 -0.00138 -0.00139 2.10279 A35 1.90249 -0.00005 0.00000 -0.00014 -0.00015 1.90235 A36 2.35178 0.00004 0.00000 -0.00031 -0.00031 2.35147 A37 2.02885 0.00001 0.00000 0.00042 0.00043 2.02927 A38 1.81160 0.00016 0.00000 0.01104 0.01096 1.82256 A39 1.88415 -0.00019 0.00000 0.00029 0.00028 1.88443 D1 0.00739 -0.00001 0.00000 -0.00836 -0.00835 -0.00096 D2 2.97183 0.00023 0.00000 -0.01263 -0.01262 2.95921 D3 -2.96962 0.00008 0.00000 -0.00401 -0.00400 -2.97361 D4 -0.00518 0.00031 0.00000 -0.00828 -0.00827 -0.01345 D5 0.59064 -0.00044 0.00000 0.00224 0.00222 0.59286 D6 -2.95514 0.00001 0.00000 -0.00419 -0.00419 -2.95933 D7 -2.71632 -0.00051 0.00000 -0.00192 -0.00193 -2.71825 D8 0.02109 -0.00006 0.00000 -0.00834 -0.00834 0.01275 D9 -0.58085 0.00043 0.00000 0.00054 0.00055 -0.58030 D10 2.95914 0.00004 0.00000 -0.00176 -0.00176 2.95737 D11 2.73874 0.00019 0.00000 0.00474 0.00475 2.74349 D12 -0.00446 -0.00020 0.00000 0.00243 0.00243 -0.00203 D13 0.53053 -0.00043 0.00000 0.01401 0.01401 0.54454 D14 2.68697 -0.00011 0.00000 0.01482 0.01480 2.70176 D15 -1.58001 -0.00011 0.00000 0.01519 0.01519 -1.56482 D16 -2.99552 0.00001 0.00000 0.01662 0.01663 -2.97889 D17 -0.83908 0.00033 0.00000 0.01743 0.01741 -0.82167 D18 1.17713 0.00033 0.00000 0.01780 0.01781 1.19494 D19 0.03955 -0.00005 0.00000 -0.01868 -0.01867 0.02088 D20 2.20125 -0.00001 0.00000 -0.01970 -0.01971 2.18154 D21 -2.04979 -0.00005 0.00000 -0.02034 -0.02034 -2.07014 D22 -2.12008 0.00012 0.00000 -0.01919 -0.01916 -2.13924 D23 0.04162 0.00016 0.00000 -0.02021 -0.02020 0.02142 D24 2.07376 0.00012 0.00000 -0.02086 -0.02083 2.05293 D25 2.13389 -0.00001 0.00000 -0.01934 -0.01933 2.11455 D26 -1.98760 0.00003 0.00000 -0.02037 -0.02037 -2.00797 D27 0.04454 -0.00001 0.00000 -0.02101 -0.02100 0.02354 D28 -0.55952 0.00062 0.00000 -0.01850 -0.01848 -0.57800 D29 1.63557 0.00067 0.00000 -0.01788 -0.01790 1.61767 D30 -2.58810 0.00050 0.00000 -0.01860 -0.01860 -2.60670 D31 -0.59013 0.00043 0.00000 0.01236 0.01237 -0.57776 D32 2.94092 0.00002 0.00000 0.01896 0.01896 2.95988 D33 -2.74981 0.00027 0.00000 0.01344 0.01346 -2.73636 D34 0.78124 -0.00013 0.00000 0.02004 0.02005 0.80129 D35 1.51619 0.00035 0.00000 0.01380 0.01380 1.52999 D36 -1.23594 -0.00006 0.00000 0.02039 0.02039 -1.21555 D37 -0.40014 0.00020 0.00000 0.02350 0.02356 -0.37658 D38 0.00224 0.00009 0.00000 0.00542 0.00542 0.00766 D39 2.68087 0.00037 0.00000 0.01452 0.01455 2.69541 D40 -3.13234 0.00005 0.00000 0.00633 0.00632 -3.12603 D41 -0.45372 0.00032 0.00000 0.01543 0.01545 -0.43827 D42 -0.00935 0.00005 0.00000 -0.00813 -0.00813 -0.01748 D43 3.12670 0.00009 0.00000 -0.00885 -0.00884 3.11787 D44 0.00537 -0.00019 0.00000 -0.00065 -0.00065 0.00472 D45 2.66076 0.00015 0.00000 -0.00754 -0.00753 2.65323 D46 -2.63699 -0.00066 0.00000 -0.01159 -0.01160 -2.64859 D47 0.01841 -0.00031 0.00000 -0.01849 -0.01849 -0.00008 D48 2.47424 -0.00112 0.00000 -0.02331 -0.02331 2.45093 D49 -1.22607 -0.00070 0.00000 -0.01198 -0.01196 -1.23802 D50 -0.01132 0.00023 0.00000 -0.00433 -0.00432 -0.01564 D51 3.11666 0.00019 0.00000 -0.00708 -0.00708 3.10958 D52 -2.69988 -0.00003 0.00000 0.00196 0.00196 -2.69792 D53 0.42810 -0.00007 0.00000 -0.00080 -0.00080 0.42730 D54 0.01270 -0.00018 0.00000 0.00773 0.00772 0.02042 D55 -3.11811 -0.00015 0.00000 0.00991 0.00991 -3.10820 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.038520 0.001800 NO RMS Displacement 0.012269 0.001200 NO Predicted change in Energy=-1.103600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101356 0.672953 -1.409146 2 6 0 -1.083164 -0.724095 -1.433199 3 6 0 0.056604 -1.374327 -0.967962 4 6 0 1.400125 -0.757676 -1.154388 5 6 0 1.379397 0.764814 -1.143552 6 6 0 0.021216 1.337279 -0.920033 7 1 0 -2.032957 1.221204 -1.616734 8 1 0 -2.003852 -1.287932 -1.647640 9 1 0 0.040542 -2.465135 -0.809475 10 1 0 2.109050 -1.133553 -0.369873 11 1 0 2.094125 1.151642 -0.369417 12 1 0 -0.023848 2.421698 -0.726252 13 1 0 1.802394 -1.113997 -2.144026 14 1 0 1.748128 1.146692 -2.136627 15 6 0 -1.523416 -1.195450 1.391677 16 6 0 -0.131633 -0.750782 1.104459 17 6 0 -0.137254 0.657417 1.121671 18 6 0 -1.531774 1.083875 1.426250 19 1 0 0.717236 -1.398287 1.341109 20 1 0 0.707758 1.303044 1.374578 21 8 0 -2.341155 -0.060663 1.565894 22 8 0 -2.073793 -2.278515 1.508697 23 8 0 -2.085490 2.159807 1.585884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397373 0.000000 3 C 2.393088 1.392235 0.000000 4 C 2.892924 2.499117 1.489988 0.000000 5 C 2.496621 2.892223 2.521218 1.522670 0.000000 6 C 1.393101 2.394213 2.712261 2.518958 1.490749 7 H 1.100705 2.172551 3.394694 3.989459 3.475105 8 H 2.171739 1.100711 2.171383 3.480163 3.989267 9 H 3.392806 2.164017 1.102379 2.209717 3.512366 10 H 3.827566 3.389476 2.151330 1.122195 2.175953 11 H 3.394301 3.839946 3.300041 2.177914 1.122388 12 H 2.164596 3.393808 3.804563 3.509902 2.210995 13 H 3.487836 2.997289 2.121009 1.126129 2.170209 14 H 2.978795 3.465670 3.253086 2.170833 1.126051 15 C 3.393180 2.897572 2.845410 3.901434 4.323927 16 C 3.047228 2.710320 2.172366 2.729235 3.103836 17 C 2.708278 3.054617 2.920981 3.089736 2.728186 18 C 2.897169 3.412691 3.781264 4.318221 3.896229 19 H 3.893740 3.375317 2.401837 2.665376 3.360209 20 H 3.379205 3.898757 3.616602 3.334908 2.661159 21 O 3.305474 3.319224 3.727652 4.677920 4.676004 22 O 4.262699 3.471646 3.389688 4.633906 5.312325 23 O 3.485607 4.293764 4.858065 5.307571 4.626150 6 7 8 9 10 6 C 0.000000 7 H 2.172209 0.000000 8 H 3.394414 2.509495 0.000000 9 H 3.804070 4.305829 2.503572 0.000000 10 H 3.281271 4.925014 4.309581 2.499018 0.000000 11 H 2.152810 4.312012 4.937488 4.182335 2.285243 12 H 1.102517 2.504129 4.304733 4.887965 4.161258 13 H 3.267952 4.521185 3.842416 2.590506 1.800566 14 H 2.121002 3.817387 4.499318 4.209808 2.907095 15 C 3.760931 3.892349 3.078444 2.983812 4.037537 16 C 2.912375 3.861173 3.371615 2.575227 2.709397 17 C 2.157749 3.377930 3.864927 3.675767 3.236998 18 C 2.825072 3.087037 3.911155 4.479522 4.625867 19 H 3.616701 4.813952 4.043405 2.494211 2.221417 20 H 2.395360 4.057852 4.816616 4.406182 3.308132 21 O 3.703359 3.444894 3.456410 4.134772 4.970172 22 O 4.833401 4.692337 3.308868 3.143113 4.726113 23 O 3.375556 3.337738 4.727499 5.625641 5.680261 11 12 13 14 15 11 H 0.000000 12 H 2.495232 0.000000 13 H 2.892656 4.224497 0.000000 14 H 1.800768 2.598980 2.261353 0.000000 15 C 4.657993 4.451750 4.854775 5.351407 0.000000 16 C 3.278037 3.664389 3.798031 4.199827 1.489055 17 C 2.728856 2.557414 4.191052 3.796124 2.329692 18 C 4.046747 2.949046 5.356695 4.843118 2.279603 19 H 3.365094 4.406299 3.661223 4.431061 2.250383 20 H 2.233038 2.490004 4.406914 3.665430 3.349761 21 O 4.988669 4.097067 5.660566 5.647000 1.409535 22 O 5.715316 5.593681 5.451909 6.295039 1.220508 23 O 4.723217 3.108846 6.304415 5.438760 3.407549 16 17 18 19 20 16 C 0.000000 17 C 1.408315 0.000000 18 C 2.330217 1.489739 0.000000 19 H 1.093546 2.237012 3.350586 0.000000 20 H 2.235116 1.093088 2.250824 2.701555 0.000000 21 O 2.360333 2.360117 1.408746 3.345672 3.345469 22 O 2.503870 3.538315 3.406795 2.931336 4.536803 23 O 3.538482 2.503656 1.220538 4.535991 2.929321 21 22 23 21 O 0.000000 22 O 2.234642 0.000000 23 O 2.235229 4.439009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843488 -0.683332 1.443106 2 6 0 0.857601 0.713927 1.432222 3 6 0 1.320564 1.357300 0.287646 4 6 0 2.404508 0.744124 -0.530367 5 6 0 2.399429 -0.778359 -0.507056 6 6 0 1.292234 -1.354737 0.307953 7 1 0 0.342466 -1.228652 2.257449 8 1 0 0.356560 1.280672 2.231799 9 1 0 1.184240 2.445513 0.176083 10 1 0 2.340658 1.108060 -1.589988 11 1 0 2.355657 -1.176873 -1.555401 12 1 0 1.134995 -2.442047 0.215335 13 1 0 3.387051 1.115901 -0.124710 14 1 0 3.369182 -1.144652 -0.067283 15 6 0 -1.466164 1.141254 -0.245106 16 6 0 -0.278559 0.701622 -1.028433 17 6 0 -0.278843 -0.706676 -1.021564 18 6 0 -1.470879 -1.138336 -0.239232 19 1 0 0.142520 1.345702 -1.805413 20 1 0 0.142570 -1.355826 -1.793480 21 8 0 -2.152054 0.003592 0.226135 22 8 0 -1.948494 2.222166 0.052596 23 8 0 -1.961474 -2.216823 0.053844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575215 0.8563578 0.6501517 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5015875111 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514736616265E-01 A.U. after 18 cycles Convg = 0.9186D-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 0.000202571 0.000768343 0.000162421 2 6 0.000188272 -0.000367839 0.001145505 3 6 -0.000281320 -0.000572847 -0.000599189 4 6 0.000311462 0.000118249 -0.000257296 5 6 -0.000417444 -0.000052639 0.000251271 6 6 -0.000062003 0.000865585 -0.001477041 7 1 0.000003078 -0.000104752 0.000090094 8 1 0.000156680 -0.000005039 -0.000555751 9 1 -0.000009022 0.000034465 0.000411123 10 1 0.000145519 -0.000353769 0.000101617 11 1 -0.000045807 0.000043573 0.000012115 12 1 0.000016430 -0.000006991 0.000191826 13 1 -0.000075973 0.000033388 -0.000022642 14 1 -0.000059859 -0.000038879 -0.000018562 15 6 -0.000138110 0.000339970 -0.000607786 16 6 0.000169288 0.000251758 0.000559170 17 6 -0.000084151 -0.000834928 0.000560664 18 6 0.000185166 -0.000302095 0.000108293 19 1 -0.000379293 0.000427828 -0.000201817 20 1 -0.000007119 -0.000084016 0.000044682 21 8 0.000169094 -0.000072014 0.000363684 22 8 0.000070968 -0.000039049 0.000053631 23 8 -0.000058427 -0.000048300 -0.000316011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477041 RMS 0.000375231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001003588 RMS 0.000308367 Search for a saddle point. Step number 35 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0 0 0 0 Eigenvalues --- -0.25266 0.00151 0.00671 0.00912 0.01372 Eigenvalues --- 0.01493 0.02477 0.02626 0.02773 0.02970 Eigenvalues --- 0.03823 0.04157 0.04474 0.04673 0.05150 Eigenvalues --- 0.05273 0.05768 0.06358 0.07745 0.08235 Eigenvalues --- 0.08501 0.08949 0.09353 0.09895 0.10277 Eigenvalues --- 0.10757 0.11278 0.12242 0.13659 0.14635 Eigenvalues --- 0.17385 0.18674 0.19667 0.21907 0.24961 Eigenvalues --- 0.26838 0.29322 0.31522 0.31728 0.32398 Eigenvalues --- 0.33154 0.34182 0.34990 0.35567 0.36626 Eigenvalues --- 0.37083 0.38348 0.39550 0.40599 0.41551 Eigenvalues --- 0.43673 0.46389 0.48324 0.52535 0.59639 Eigenvalues --- 0.68169 0.75308 0.88828 1.15062 1.18909 Eigenvalues --- 1.32405 2.07763 6.68198 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 D13 1 -0.25882 -0.24775 -0.24685 0.23779 -0.22130 D48 R2 D31 D7 D9 1 -0.21941 -0.20229 0.20091 -0.19945 0.18604 RFO step: Lambda0=1.599946317D-05 Lambda=-2.66946425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350438 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 0.00087 0.00000 -0.00075 -0.00075 2.63990 R2 2.63258 -0.00051 0.00000 0.00058 0.00058 2.63316 R3 2.08003 -0.00018 0.00000 -0.00028 -0.00028 2.07975 R4 2.63094 -0.00004 0.00000 0.00125 0.00125 2.63219 R5 2.08004 -0.00002 0.00000 0.00011 0.00011 2.08015 R6 2.81567 0.00016 0.00000 0.00097 0.00097 2.81664 R7 2.08319 0.00003 0.00000 -0.00009 -0.00009 2.08311 R8 2.87743 0.00059 0.00000 0.00043 0.00043 2.87786 R9 2.12064 0.00049 0.00000 0.00073 0.00073 2.12137 R10 2.12808 -0.00002 0.00000 -0.00015 -0.00015 2.12793 R11 2.81711 -0.00020 0.00000 0.00000 0.00000 2.81711 R12 2.12101 -0.00001 0.00000 0.00003 0.00003 2.12103 R13 2.12793 -0.00002 0.00000 0.00004 0.00004 2.12797 R14 2.08346 0.00003 0.00000 -0.00018 -0.00018 2.08328 R15 5.83365 0.00032 0.00000 0.01907 0.01907 5.85273 R16 4.19787 0.00031 0.00000 0.00844 0.00844 4.20631 R17 2.81391 -0.00013 0.00000 0.00053 0.00053 2.81444 R18 2.66363 -0.00031 0.00000 -0.00056 -0.00057 2.66307 R19 2.30643 0.00001 0.00000 0.00006 0.00006 2.30649 R20 2.66133 -0.00100 0.00000 0.00101 0.00101 2.66234 R21 2.06650 -0.00075 0.00000 -0.00096 -0.00096 2.06554 R22 2.81520 -0.00020 0.00000 -0.00027 -0.00027 2.81493 R23 2.06564 -0.00004 0.00000 0.00000 0.00000 2.06563 R24 2.66214 -0.00021 0.00000 0.00012 0.00012 2.66227 R25 2.30648 -0.00006 0.00000 0.00004 0.00004 2.30652 A1 2.06271 0.00009 0.00000 -0.00015 -0.00015 2.06256 A2 2.10104 -0.00003 0.00000 -0.00239 -0.00239 2.09865 A3 2.10680 -0.00006 0.00000 0.00215 0.00214 2.10894 A4 2.06217 0.00043 0.00000 0.00171 0.00170 2.06387 A5 2.09971 -0.00019 0.00000 -0.00067 -0.00067 2.09904 A6 2.10671 -0.00018 0.00000 -0.00026 -0.00026 2.10645 A7 2.09796 -0.00038 0.00000 -0.00313 -0.00313 2.09483 A8 2.09238 0.00025 0.00000 0.00122 0.00122 2.09360 A9 2.02711 0.00020 0.00000 0.00018 0.00017 2.02729 A10 1.98302 -0.00012 0.00000 -0.00035 -0.00036 1.98267 A11 1.92148 -0.00032 0.00000 0.00072 0.00072 1.92220 A12 1.87664 0.00032 0.00000 0.00014 0.00015 1.87679 A13 1.91615 0.00051 0.00000 -0.00029 -0.00028 1.91587 A14 1.90444 -0.00038 0.00000 0.00014 0.00014 1.90459 A15 1.85742 -0.00002 0.00000 -0.00037 -0.00037 1.85705 A16 1.97952 0.00060 0.00000 0.00153 0.00153 1.98104 A17 1.91861 -0.00003 0.00000 -0.00027 -0.00027 1.91834 A18 1.90536 -0.00028 0.00000 -0.00064 -0.00064 1.90472 A19 1.92240 -0.00025 0.00000 -0.00070 -0.00070 1.92170 A20 1.87584 -0.00018 0.00000 -0.00034 -0.00034 1.87550 A21 1.85758 0.00010 0.00000 0.00035 0.00035 1.85793 A22 2.09253 -0.00031 0.00000 -0.00152 -0.00152 2.09101 A23 2.09187 0.00022 0.00000 0.00104 0.00104 2.09291 A24 2.02784 0.00021 0.00000 0.00106 0.00106 2.02890 A25 1.75439 0.00025 0.00000 -0.00392 -0.00392 1.75047 A26 1.90252 0.00008 0.00000 0.00027 0.00027 1.90279 A27 2.35318 -0.00012 0.00000 -0.00059 -0.00059 2.35259 A28 2.02746 0.00004 0.00000 0.00032 0.00032 2.02778 A29 1.86765 0.00004 0.00000 -0.00033 -0.00033 1.86732 A30 2.10248 0.00011 0.00000 -0.00241 -0.00242 2.10006 A31 2.20498 -0.00005 0.00000 -0.00031 -0.00033 2.20465 A32 1.86761 0.00007 0.00000 -0.00023 -0.00023 1.86738 A33 2.20227 -0.00003 0.00000 -0.00124 -0.00125 2.20103 A34 2.10279 0.00007 0.00000 -0.00115 -0.00115 2.10164 A35 1.90235 0.00007 0.00000 0.00037 0.00037 1.90272 A36 2.35147 -0.00001 0.00000 0.00003 0.00003 2.35149 A37 2.02927 -0.00006 0.00000 -0.00041 -0.00041 2.02886 A38 1.82256 0.00012 0.00000 -0.00228 -0.00229 1.82027 A39 1.88443 -0.00025 0.00000 -0.00004 -0.00004 1.88439 D1 -0.00096 -0.00001 0.00000 -0.00155 -0.00155 -0.00251 D2 2.95921 0.00036 0.00000 0.00323 0.00323 2.96244 D3 -2.97361 -0.00004 0.00000 0.00085 0.00085 -2.97276 D4 -0.01345 0.00033 0.00000 0.00563 0.00563 -0.00782 D5 0.59286 -0.00042 0.00000 0.00128 0.00128 0.59414 D6 -2.95933 -0.00003 0.00000 0.00313 0.00313 -2.95620 D7 -2.71825 -0.00039 0.00000 -0.00159 -0.00159 -2.71984 D8 0.01275 0.00000 0.00000 0.00026 0.00026 0.01300 D9 -0.58030 0.00032 0.00000 -0.00204 -0.00204 -0.58234 D10 2.95737 0.00005 0.00000 0.00290 0.00289 2.96027 D11 2.74349 -0.00005 0.00000 -0.00680 -0.00680 2.73669 D12 -0.00203 -0.00032 0.00000 -0.00186 -0.00186 -0.00389 D13 0.54454 -0.00035 0.00000 0.00556 0.00555 0.55009 D14 2.70176 -0.00001 0.00000 0.00547 0.00547 2.70723 D15 -1.56482 -0.00002 0.00000 0.00549 0.00549 -1.55933 D16 -2.97889 -0.00008 0.00000 0.00106 0.00106 -2.97783 D17 -0.82167 0.00026 0.00000 0.00098 0.00098 -0.82069 D18 1.19494 0.00025 0.00000 0.00100 0.00100 1.19594 D19 0.02088 -0.00010 0.00000 -0.00592 -0.00592 0.01496 D20 2.18154 -0.00001 0.00000 -0.00593 -0.00593 2.17561 D21 -2.07014 -0.00006 0.00000 -0.00603 -0.00603 -2.07617 D22 -2.13924 0.00002 0.00000 -0.00639 -0.00639 -2.14563 D23 0.02142 0.00011 0.00000 -0.00639 -0.00639 0.01503 D24 2.05293 0.00005 0.00000 -0.00650 -0.00650 2.04643 D25 2.11455 -0.00003 0.00000 -0.00586 -0.00587 2.10869 D26 -2.00797 0.00006 0.00000 -0.00587 -0.00587 -2.01384 D27 0.02354 0.00001 0.00000 -0.00597 -0.00597 0.01756 D28 -0.57800 0.00094 0.00000 0.00140 0.00140 -0.57660 D29 1.61767 0.00093 0.00000 0.00125 0.00125 1.61892 D30 -2.60670 0.00074 0.00000 0.00107 0.00107 -2.60563 D31 -0.57776 0.00038 0.00000 0.00260 0.00260 -0.57516 D32 2.95988 0.00000 0.00000 0.00080 0.00079 2.96067 D33 -2.73636 0.00017 0.00000 0.00237 0.00237 -2.73399 D34 0.80129 -0.00021 0.00000 0.00056 0.00056 0.80185 D35 1.52999 0.00028 0.00000 0.00252 0.00251 1.53251 D36 -1.21555 -0.00010 0.00000 0.00071 0.00071 -1.21484 D37 -0.37658 0.00082 0.00000 0.00100 0.00100 -0.37558 D38 0.00766 0.00001 0.00000 -0.00159 -0.00159 0.00607 D39 2.69541 0.00017 0.00000 -0.00752 -0.00752 2.68790 D40 -3.12603 0.00003 0.00000 -0.00065 -0.00066 -3.12668 D41 -0.43827 0.00018 0.00000 -0.00658 -0.00658 -0.44485 D42 -0.01748 0.00013 0.00000 0.00229 0.00229 -0.01519 D43 3.11787 0.00013 0.00000 0.00154 0.00154 3.11941 D44 0.00472 -0.00015 0.00000 0.00029 0.00029 0.00501 D45 2.65323 0.00010 0.00000 -0.00539 -0.00539 2.64784 D46 -2.64859 -0.00037 0.00000 0.00738 0.00738 -2.64121 D47 -0.00008 -0.00012 0.00000 0.00170 0.00170 0.00162 D48 2.45093 -0.00069 0.00000 0.00658 0.00658 2.45751 D49 -1.23802 -0.00046 0.00000 -0.00075 -0.00075 -1.23877 D50 -0.01564 0.00023 0.00000 0.00111 0.00111 -0.01453 D51 3.10958 0.00026 0.00000 0.00020 0.00020 3.10978 D52 -2.69792 0.00004 0.00000 0.00645 0.00645 -2.69147 D53 0.42730 0.00006 0.00000 0.00555 0.00555 0.43284 D54 0.02042 -0.00023 0.00000 -0.00210 -0.00210 0.01832 D55 -3.10820 -0.00025 0.00000 -0.00139 -0.00139 -3.10959 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.015274 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-5.365146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100469 0.674038 -1.414084 2 6 0 -1.082290 -0.722679 -1.433803 3 6 0 0.056013 -1.373924 -0.964442 4 6 0 1.399645 -0.757267 -1.154129 5 6 0 1.378779 0.765442 -1.142192 6 6 0 0.020706 1.339752 -0.922780 7 1 0 -2.032935 1.219310 -1.624817 8 1 0 -2.001976 -1.286462 -1.652943 9 1 0 0.039998 -2.464629 -0.805561 10 1 0 2.111379 -1.133426 -0.371744 11 1 0 2.091037 1.151443 -0.365355 12 1 0 -0.024650 2.424112 -0.729274 13 1 0 1.799321 -1.112995 -2.144942 14 1 0 1.750921 1.147434 -2.133973 15 6 0 -1.523751 -1.196180 1.394345 16 6 0 -0.132515 -0.752517 1.101526 17 6 0 -0.137575 0.656226 1.118156 18 6 0 -1.530647 1.082937 1.428267 19 1 0 0.715099 -1.399710 1.341161 20 1 0 0.708084 1.300502 1.372333 21 8 0 -2.339736 -0.061227 1.573222 22 8 0 -2.073912 -2.279179 1.513332 23 8 0 -2.083640 2.159010 1.589595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396975 0.000000 3 C 2.394530 1.392894 0.000000 4 C 2.892539 2.497883 1.490502 0.000000 5 C 2.495786 2.890744 2.521546 1.522899 0.000000 6 C 1.393409 2.394028 2.714225 2.520413 1.490750 7 H 1.100556 2.170607 3.394799 3.988861 3.475444 8 H 2.171021 1.100770 2.171866 3.478489 3.987566 9 H 3.394436 2.165320 1.102333 2.210254 3.512693 10 H 3.830060 3.390605 2.152594 1.122580 2.176233 11 H 3.393149 3.837177 3.298137 2.177926 1.122402 12 H 2.165435 3.393709 3.806164 3.511452 2.211629 13 H 3.483736 2.993618 2.121506 1.126052 2.170458 14 H 2.978719 3.466215 3.255420 2.170570 1.126071 15 C 3.400612 2.901295 2.844490 3.903026 4.325120 16 C 3.049637 2.707555 2.165620 2.726814 3.102012 17 C 2.709192 3.050633 2.914824 3.086145 2.724047 18 C 2.903655 3.413608 3.778718 4.317607 3.895231 19 H 3.897190 3.374819 2.398096 2.666048 3.360863 20 H 3.380449 3.895266 3.610854 3.331018 2.656870 21 O 3.316684 3.325791 3.728608 4.680372 4.678056 22 O 4.270697 3.477300 3.390491 4.636504 5.314377 23 O 3.491970 4.295087 4.856216 5.307162 4.625260 6 7 8 9 10 6 C 0.000000 7 H 2.173661 0.000000 8 H 3.394316 2.506122 0.000000 9 H 3.806235 4.305768 2.505153 0.000000 10 H 3.284990 4.927565 4.310983 2.500183 0.000000 11 H 2.152313 4.312539 4.934980 4.180493 2.284968 12 H 1.102424 2.507340 4.304805 4.889764 4.164916 13 H 3.266974 4.516233 3.836927 2.591538 1.800563 14 H 2.120758 3.818635 4.498830 4.211761 2.904772 15 C 3.766347 3.899898 3.085907 2.982258 4.041928 16 C 2.915284 3.864278 3.371510 2.568671 2.711213 17 C 2.158167 3.381324 3.863809 3.670416 3.237353 18 C 2.828440 3.097129 3.915362 4.476845 4.627813 19 H 3.621086 4.817466 4.044747 2.489624 2.225881 20 H 2.396158 4.062349 4.815506 4.400655 3.306818 21 O 3.710048 3.458519 3.467481 4.134983 4.974427 22 O 4.839291 4.699903 3.319030 3.143291 4.731060 23 O 3.378089 3.349335 4.732019 5.623579 5.682003 11 12 13 14 15 11 H 0.000000 12 H 2.495647 0.000000 13 H 2.894773 4.223993 0.000000 14 H 1.801029 2.599180 2.260974 0.000000 15 C 4.655596 4.456857 4.855541 5.353974 0.000000 16 C 3.274292 3.668029 3.794929 4.198285 1.489335 17 C 2.722638 2.559526 4.186827 3.792631 2.330058 18 C 4.042075 2.953263 5.355243 4.843800 2.279380 19 H 3.363597 4.410844 3.662056 4.431413 2.248712 20 H 2.225834 2.493221 4.403066 3.661300 3.348879 21 O 4.986020 4.103416 5.662397 5.651338 1.409235 22 O 5.713619 5.599081 5.453887 6.298719 1.220542 23 O 4.718574 3.112374 6.303187 5.439862 3.407183 16 17 18 19 20 16 C 0.000000 17 C 1.408850 0.000000 18 C 2.330327 1.489597 0.000000 19 H 1.093039 2.236886 3.348806 0.000000 20 H 2.234911 1.093086 2.249973 2.700401 0.000000 21 O 2.360551 2.360367 1.408811 3.343263 3.344229 22 O 2.503858 3.538667 3.406787 2.929453 4.535802 23 O 3.538656 2.503553 1.220557 4.534219 2.928815 21 22 23 21 O 0.000000 22 O 2.234627 0.000000 23 O 2.235018 4.438855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851777 0.683897 1.444824 2 6 0 -0.859871 -0.712997 1.432137 3 6 0 -1.315768 -1.359291 0.285570 4 6 0 -2.402139 -0.749150 -0.532430 5 6 0 -2.399388 0.773597 -0.511141 6 6 0 -1.297666 1.354783 0.307862 7 1 0 -0.354726 1.227956 2.262237 8 1 0 -0.362923 -1.278010 2.235565 9 1 0 -1.176763 -2.447207 0.174876 10 1 0 -2.339399 -1.114217 -1.592136 11 1 0 -2.351177 1.170494 -1.559919 12 1 0 -1.142540 2.442273 0.214914 13 1 0 -3.383548 -1.122033 -0.125261 14 1 0 -3.372044 1.138386 -0.076509 15 6 0 1.470542 -1.139060 -0.242725 16 6 0 0.279627 -0.703695 -1.023940 17 6 0 0.276154 0.705140 -1.018312 18 6 0 1.469014 1.140317 -0.239463 19 1 0 -0.135921 -1.348977 -1.802184 20 1 0 -0.144965 1.351392 -1.792815 21 8 0 2.155427 0.000685 0.224029 22 8 0 1.955916 -2.218601 0.055143 23 8 0 1.957611 2.220252 0.051696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575292 0.8555597 0.6496062 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4382202961 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514804117316E-01 A.U. after 18 cycles Convg = 0.6914D-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 -0.000139148 -0.000055746 0.000425442 2 6 -0.000197959 -0.000187316 0.000545102 3 6 0.000127808 0.000001500 0.000086882 4 6 0.000287886 0.000108356 -0.000049227 5 6 -0.000148099 0.000013604 -0.000015290 6 6 0.000050605 0.000192001 -0.000447027 7 1 0.000071909 0.000187025 -0.000002555 8 1 0.000161889 -0.000043045 -0.000410756 9 1 -0.000084766 0.000032310 0.000313893 10 1 -0.000099383 -0.000276582 -0.000032966 11 1 0.000017395 0.000046982 -0.000034245 12 1 0.000019443 -0.000029316 0.000156612 13 1 -0.000093770 0.000046668 -0.000043207 14 1 -0.000001605 -0.000031643 -0.000009084 15 6 -0.000123387 0.000246625 -0.000520077 16 6 -0.000136467 -0.000150339 -0.000289930 17 6 -0.000153149 -0.000015759 0.000157360 18 6 0.000219988 -0.000201846 0.000196627 19 1 0.000070165 0.000254512 -0.000013162 20 1 0.000011710 -0.000056621 0.000097551 21 8 0.000126508 -0.000056474 0.000211429 22 8 0.000075306 0.000011923 0.000024142 23 8 -0.000062878 -0.000036820 -0.000347518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545102 RMS 0.000184906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000633655 RMS 0.000175111 Search for a saddle point. Step number 36 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0 0 0 0 0 Eigenvalues --- -0.24997 0.00138 0.00683 0.01050 0.01437 Eigenvalues --- 0.01546 0.02250 0.02606 0.02796 0.02954 Eigenvalues --- 0.03839 0.04139 0.04470 0.04660 0.05032 Eigenvalues --- 0.05238 0.05788 0.06391 0.07726 0.08145 Eigenvalues --- 0.08520 0.08944 0.09377 0.09883 0.10186 Eigenvalues --- 0.10749 0.11241 0.12165 0.13653 0.14603 Eigenvalues --- 0.17381 0.18640 0.19617 0.21796 0.24907 Eigenvalues --- 0.26804 0.29321 0.31511 0.31726 0.32386 Eigenvalues --- 0.33151 0.34165 0.34977 0.35561 0.36606 Eigenvalues --- 0.37079 0.38342 0.39531 0.40574 0.41543 Eigenvalues --- 0.43649 0.46365 0.48324 0.52532 0.59593 Eigenvalues --- 0.68151 0.75252 0.88807 1.14739 1.18899 Eigenvalues --- 1.31450 2.06920 6.68125 Eigenvectors required to have negative eigenvalues: D46 R20 D5 R1 D13 1 -0.26897 -0.26022 -0.25113 0.23937 -0.21625 R2 D48 D31 D7 R4 1 -0.20304 -0.19984 0.19618 -0.19431 -0.17406 RFO step: Lambda0=2.365606602D-08 Lambda=-1.11430517D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00757136 RMS(Int)= 0.00003868 Iteration 2 RMS(Cart)= 0.00008531 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63990 0.00023 0.00000 -0.00015 -0.00014 2.63976 R2 2.63316 -0.00002 0.00000 0.00040 0.00040 2.63356 R3 2.07975 0.00013 0.00000 0.00004 0.00004 2.07979 R4 2.63219 0.00009 0.00000 0.00042 0.00042 2.63261 R5 2.08015 -0.00003 0.00000 0.00004 0.00004 2.08020 R6 2.81664 0.00011 0.00000 0.00020 0.00019 2.81683 R7 2.08311 0.00001 0.00000 -0.00010 -0.00010 2.08301 R8 2.87786 0.00010 0.00000 0.00031 0.00030 2.87816 R9 2.12137 -0.00008 0.00000 0.00006 0.00006 2.12143 R10 2.12793 -0.00001 0.00000 0.00016 0.00016 2.12809 R11 2.81711 -0.00001 0.00000 0.00013 0.00013 2.81724 R12 2.12103 0.00000 0.00000 0.00001 0.00001 2.12105 R13 2.12797 0.00000 0.00000 0.00003 0.00003 2.12799 R14 2.08328 0.00000 0.00000 -0.00006 -0.00006 2.08322 R15 5.85273 -0.00029 0.00000 0.00548 0.00548 5.85821 R16 4.20631 -0.00020 0.00000 0.01383 0.01382 4.22013 R17 2.81444 -0.00016 0.00000 -0.00035 -0.00035 2.81409 R18 2.66307 -0.00019 0.00000 -0.00024 -0.00024 2.66282 R19 2.30649 -0.00004 0.00000 0.00010 0.00010 2.30659 R20 2.66234 -0.00020 0.00000 0.00022 0.00022 2.66257 R21 2.06554 -0.00013 0.00000 -0.00065 -0.00064 2.06490 R22 2.81493 -0.00019 0.00000 -0.00007 -0.00007 2.81486 R23 2.06563 0.00000 0.00000 0.00004 0.00004 2.06568 R24 2.66227 -0.00009 0.00000 0.00018 0.00018 2.66245 R25 2.30652 -0.00005 0.00000 0.00000 0.00000 2.30651 A1 2.06256 -0.00004 0.00000 0.00051 0.00051 2.06306 A2 2.09865 0.00015 0.00000 -0.00136 -0.00136 2.09729 A3 2.10894 -0.00008 0.00000 0.00115 0.00115 2.11009 A4 2.06387 0.00010 0.00000 0.00061 0.00060 2.06447 A5 2.09904 0.00000 0.00000 -0.00021 -0.00021 2.09883 A6 2.10645 -0.00005 0.00000 -0.00023 -0.00023 2.10622 A7 2.09483 -0.00008 0.00000 -0.00252 -0.00253 2.09230 A8 2.09360 -0.00004 0.00000 0.00086 0.00087 2.09447 A9 2.02729 0.00011 0.00000 0.00113 0.00114 2.02842 A10 1.98267 -0.00006 0.00000 -0.00024 -0.00027 1.98240 A11 1.92220 -0.00041 0.00000 0.00067 0.00067 1.92287 A12 1.87679 0.00019 0.00000 -0.00068 -0.00067 1.87612 A13 1.91587 0.00050 0.00000 0.00135 0.00135 1.91722 A14 1.90459 -0.00018 0.00000 -0.00051 -0.00051 1.90408 A15 1.85705 -0.00005 0.00000 -0.00068 -0.00068 1.85637 A16 1.98104 0.00016 0.00000 0.00128 0.00125 1.98230 A17 1.91834 0.00002 0.00000 0.00002 0.00003 1.91838 A18 1.90472 -0.00010 0.00000 -0.00086 -0.00085 1.90387 A19 1.92170 -0.00006 0.00000 -0.00056 -0.00055 1.92115 A20 1.87550 -0.00004 0.00000 -0.00016 -0.00015 1.87535 A21 1.85793 0.00001 0.00000 0.00020 0.00020 1.85813 A22 2.09101 -0.00004 0.00000 0.00004 0.00003 2.09104 A23 2.09291 0.00009 0.00000 0.00021 0.00021 2.09313 A24 2.02890 -0.00003 0.00000 0.00036 0.00037 2.02927 A25 1.75047 -0.00054 0.00000 -0.00769 -0.00773 1.74273 A26 1.90279 0.00004 0.00000 0.00011 0.00011 1.90290 A27 2.35259 -0.00009 0.00000 -0.00026 -0.00026 2.35233 A28 2.02778 0.00004 0.00000 0.00014 0.00014 2.02792 A29 1.86732 0.00002 0.00000 0.00003 0.00003 1.86735 A30 2.10006 0.00022 0.00000 0.00158 0.00158 2.10164 A31 2.20465 -0.00028 0.00000 -0.00133 -0.00132 2.20333 A32 1.86738 -0.00004 0.00000 -0.00007 -0.00007 1.86731 A33 2.20103 0.00002 0.00000 -0.00056 -0.00056 2.20046 A34 2.10164 0.00001 0.00000 -0.00105 -0.00105 2.10059 A35 1.90272 0.00007 0.00000 -0.00005 -0.00005 1.90267 A36 2.35149 -0.00002 0.00000 0.00032 0.00032 2.35182 A37 2.02886 -0.00005 0.00000 -0.00026 -0.00026 2.02860 A38 1.82027 0.00010 0.00000 0.00483 0.00480 1.82508 A39 1.88439 -0.00009 0.00000 0.00001 0.00001 1.88441 D1 -0.00251 -0.00006 0.00000 -0.00358 -0.00357 -0.00608 D2 2.96244 0.00024 0.00000 -0.00257 -0.00256 2.95987 D3 -2.97276 -0.00024 0.00000 -0.00560 -0.00560 -2.97836 D4 -0.00782 0.00006 0.00000 -0.00459 -0.00459 -0.01241 D5 0.59414 -0.00005 0.00000 -0.00103 -0.00104 0.59310 D6 -2.95620 0.00000 0.00000 0.00073 0.00072 -2.95547 D7 -2.71984 0.00016 0.00000 0.00074 0.00074 -2.71910 D8 0.01300 0.00021 0.00000 0.00251 0.00251 0.01551 D9 -0.58234 0.00006 0.00000 -0.00168 -0.00167 -0.58401 D10 2.96027 0.00005 0.00000 -0.00045 -0.00045 2.95982 D11 2.73669 -0.00025 0.00000 -0.00270 -0.00269 2.73399 D12 -0.00389 -0.00025 0.00000 -0.00147 -0.00147 -0.00536 D13 0.55009 0.00001 0.00000 0.01138 0.01137 0.56146 D14 2.70723 0.00032 0.00000 0.01348 0.01347 2.72070 D15 -1.55933 0.00015 0.00000 0.01265 0.01264 -1.54668 D16 -2.97783 -0.00001 0.00000 0.01017 0.01017 -2.96766 D17 -0.82069 0.00029 0.00000 0.01228 0.01227 -0.80842 D18 1.19594 0.00012 0.00000 0.01145 0.01145 1.20738 D19 0.01496 -0.00012 0.00000 -0.01499 -0.01499 -0.00004 D20 2.17561 -0.00006 0.00000 -0.01478 -0.01478 2.16083 D21 -2.07617 -0.00010 0.00000 -0.01502 -0.01502 -2.09118 D22 -2.14563 0.00008 0.00000 -0.01673 -0.01672 -2.16235 D23 0.01503 0.00013 0.00000 -0.01651 -0.01651 -0.00148 D24 2.04643 0.00010 0.00000 -0.01675 -0.01674 2.02969 D25 2.10869 -0.00004 0.00000 -0.01637 -0.01638 2.09231 D26 -2.01384 0.00002 0.00000 -0.01616 -0.01616 -2.03000 D27 0.01756 -0.00002 0.00000 -0.01640 -0.01640 0.00116 D28 -0.57660 0.00043 0.00000 -0.01194 -0.01193 -0.58853 D29 1.61892 0.00042 0.00000 -0.01082 -0.01083 1.60809 D30 -2.60563 0.00044 0.00000 -0.01111 -0.01111 -2.61674 D31 -0.57516 0.00010 0.00000 0.01089 0.01089 -0.56428 D32 2.96067 0.00003 0.00000 0.00922 0.00922 2.96989 D33 -2.73399 0.00001 0.00000 0.01035 0.01035 -2.72363 D34 0.80185 -0.00007 0.00000 0.00868 0.00868 0.81053 D35 1.53251 0.00005 0.00000 0.01049 0.01049 1.54300 D36 -1.21484 -0.00003 0.00000 0.00882 0.00882 -1.20602 D37 -0.37558 -0.00029 0.00000 0.01751 0.01753 -0.35805 D38 0.00607 -0.00007 0.00000 0.00048 0.00048 0.00655 D39 2.68790 -0.00023 0.00000 0.00057 0.00057 2.68847 D40 -3.12668 0.00009 0.00000 0.00141 0.00141 -3.12528 D41 -0.44485 -0.00007 0.00000 0.00149 0.00150 -0.44335 D42 -0.01519 0.00006 0.00000 0.00061 0.00061 -0.01458 D43 3.11941 -0.00006 0.00000 -0.00013 -0.00013 3.11928 D44 0.00501 0.00004 0.00000 -0.00131 -0.00131 0.00370 D45 2.64784 0.00001 0.00000 -0.00502 -0.00502 2.64282 D46 -2.64121 0.00004 0.00000 -0.00243 -0.00243 -2.64364 D47 0.00162 0.00002 0.00000 -0.00614 -0.00614 -0.00452 D48 2.45751 -0.00056 0.00000 -0.01125 -0.01125 2.44626 D49 -1.23877 -0.00063 0.00000 -0.01053 -0.01052 -1.24929 D50 -0.01453 0.00000 0.00000 0.00173 0.00173 -0.01280 D51 3.10978 0.00020 0.00000 0.00208 0.00208 3.11186 D52 -2.69147 0.00002 0.00000 0.00504 0.00504 -2.68643 D53 0.43284 0.00022 0.00000 0.00539 0.00539 0.43823 D54 0.01832 -0.00004 0.00000 -0.00142 -0.00143 0.01689 D55 -3.10959 -0.00020 0.00000 -0.00170 -0.00171 -3.11130 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.026511 0.001800 NO RMS Displacement 0.007605 0.001200 NO Predicted change in Energy=-5.575168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098731 0.675915 -1.415479 2 6 0 -1.083764 -0.720810 -1.431582 3 6 0 0.053459 -1.374268 -0.962016 4 6 0 1.397287 -0.759918 -1.158492 5 6 0 1.380183 0.762887 -1.136777 6 6 0 0.022700 1.340999 -0.923307 7 1 0 -2.029718 1.221549 -1.631856 8 1 0 -2.004923 -1.282863 -1.649084 9 1 0 0.035338 -2.464402 -0.799837 10 1 0 2.115311 -1.144107 -0.385773 11 1 0 2.088057 1.142036 -0.352582 12 1 0 -0.021074 2.425815 -0.732185 13 1 0 1.786974 -1.109800 -2.155440 14 1 0 1.760456 1.149461 -2.123703 15 6 0 -1.518671 -1.197601 1.396043 16 6 0 -0.129430 -0.749044 1.102137 17 6 0 -0.139847 0.659809 1.116930 18 6 0 -1.534806 1.081519 1.425210 19 1 0 0.721559 -1.391311 1.341510 20 1 0 0.702575 1.307095 1.374288 21 8 0 -2.339112 -0.065749 1.573146 22 8 0 -2.064130 -2.282730 1.517795 23 8 0 -2.092808 2.155533 1.582950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396898 0.000000 3 C 2.395083 1.393117 0.000000 4 C 2.890980 2.496341 1.490605 0.000000 5 C 2.496048 2.891246 2.521542 1.523056 0.000000 6 C 1.393620 2.394507 2.715717 2.521637 1.490820 7 H 1.100578 2.169723 3.395081 3.986809 3.476046 8 H 2.170845 1.100793 2.171947 3.476951 3.988295 9 H 3.395103 2.166011 1.102281 2.211064 3.512483 10 H 3.834429 3.392194 2.153199 1.122611 2.177394 11 H 3.391554 3.833391 3.292839 2.178093 1.122409 12 H 2.165730 3.394071 3.807757 3.513173 2.211910 13 H 3.473272 2.986037 2.121151 1.126134 2.170279 14 H 2.983417 3.473692 3.260762 2.170081 1.126086 15 C 3.404567 2.900334 2.839585 3.901285 4.319959 16 C 3.050974 2.707634 2.164504 2.727897 3.094770 17 C 2.707917 3.048278 2.914936 3.091270 2.720352 18 C 2.902445 3.407798 3.775224 4.320136 3.893901 19 H 3.897162 3.376211 2.398516 2.665572 3.349069 20 H 3.380221 3.895679 3.615159 3.342177 2.657210 21 O 3.319713 3.321656 3.723394 4.680213 4.675840 22 O 4.276643 3.478438 3.385106 4.632804 5.309033 23 O 3.488271 4.287064 4.852093 5.310002 4.625802 6 7 8 9 10 6 C 0.000000 7 H 2.174564 0.000000 8 H 3.394504 2.504594 0.000000 9 H 3.807425 4.306152 2.505977 0.000000 10 H 3.292979 4.932577 4.311791 2.498183 0.000000 11 H 2.151979 4.312648 4.930877 4.173739 2.286547 12 H 1.102393 2.508847 4.304725 4.891011 4.174744 13 H 3.261477 4.502940 3.829469 2.596312 1.800195 14 H 2.120716 3.822634 4.507721 4.217661 2.899444 15 C 3.768249 3.909173 3.084884 2.973485 4.047660 16 C 2.914420 3.868985 3.372188 2.566536 2.721914 17 C 2.157083 3.382748 3.860481 3.669520 3.255452 18 C 2.829962 3.100031 3.906737 4.470989 4.642890 19 H 3.617086 4.820525 4.048348 2.491544 2.233196 20 H 2.396314 4.063206 4.814479 4.404114 3.331971 21 O 3.713404 3.467693 3.460609 4.125845 4.984186 22 O 4.842029 4.711842 3.321500 3.132441 4.731571 23 O 3.379373 3.348325 4.719781 5.616981 5.698399 11 12 13 14 15 11 H 0.000000 12 H 2.498123 0.000000 13 H 2.900296 4.218444 0.000000 14 H 1.801180 2.596007 2.259640 0.000000 15 C 4.641129 4.461087 4.852631 5.352568 0.000000 16 C 3.257244 3.668270 3.796650 4.193093 1.489152 17 C 2.712114 2.559709 4.189578 3.788485 2.330028 18 C 4.036006 2.958525 5.353238 4.843362 2.279364 19 H 3.339927 4.407059 3.666472 4.420694 2.249250 20 H 2.220109 2.492475 4.413194 3.657855 3.347821 21 O 4.976645 4.110443 5.658355 5.652423 1.409106 22 O 5.698069 5.604185 5.449717 6.298246 1.220596 23 O 4.717318 3.118491 6.300053 5.440506 3.407062 16 17 18 19 20 16 C 0.000000 17 C 1.408969 0.000000 18 C 2.330326 1.489559 0.000000 19 H 1.092698 2.235967 3.348593 0.000000 20 H 2.234727 1.093109 2.249300 2.698672 0.000000 21 O 2.360389 2.360367 1.408906 3.343423 3.343068 22 O 2.503603 3.538657 3.406894 2.930148 4.534544 23 O 3.538728 2.503681 1.220555 4.534209 2.928746 21 22 23 21 O 0.000000 22 O 2.234656 0.000000 23 O 2.234916 4.438833 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854090 -0.692038 1.441819 2 6 0 0.856637 0.704840 1.434750 3 6 0 1.311388 1.358384 0.291572 4 6 0 2.403099 0.754645 -0.524254 5 6 0 2.396809 -0.768389 -0.518906 6 6 0 1.299996 -1.357292 0.301301 7 1 0 0.362295 -1.240057 2.259795 8 1 0 0.357136 1.264457 2.240401 9 1 0 1.168016 2.446055 0.184623 10 1 0 2.351471 1.132328 -1.580164 11 1 0 2.340500 -1.154176 -1.571427 12 1 0 1.148256 -2.444876 0.204317 13 1 0 3.381713 1.120499 -0.103964 14 1 0 3.371921 -1.139101 -0.094879 15 6 0 -1.468890 1.140074 -0.242877 16 6 0 -0.278227 0.703717 -1.023575 17 6 0 -0.276480 -0.705243 -1.018760 18 6 0 -1.469288 -1.139287 -0.239273 19 1 0 0.139695 1.347574 -1.801249 20 1 0 0.140557 -1.351092 -1.795836 21 8 0 -2.155146 0.001124 0.223412 22 8 0 -1.953549 2.220223 0.054170 23 8 0 -1.958351 -2.218608 0.053368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574239 0.8561157 0.6498721 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4715123532 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514863073251E-01 A.U. after 18 cycles Convg = 0.7723D-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 -0.000231711 -0.000345182 0.000244305 2 6 -0.000311860 -0.000082014 0.000444301 3 6 0.000257458 0.000343667 0.000390944 4 6 0.000243714 0.000060039 -0.000046513 5 6 0.000009928 0.000034572 -0.000188129 6 6 0.000005477 -0.000282750 -0.000079002 7 1 0.000128580 0.000304350 0.000120785 8 1 0.000160270 -0.000038814 -0.000413211 9 1 -0.000083314 0.000038450 0.000240111 10 1 -0.000214368 -0.000120808 0.000018593 11 1 0.000065314 0.000045903 -0.000062745 12 1 0.000035523 -0.000044291 0.000132289 13 1 -0.000089223 0.000033881 -0.000040227 14 1 0.000033217 -0.000014396 0.000004208 15 6 -0.000121004 0.000075918 -0.000333035 16 6 -0.000194378 -0.000219764 -0.000720101 17 6 -0.000151607 0.000381444 0.000072565 18 6 0.000101444 -0.000217987 0.000252545 19 1 0.000191978 0.000054488 0.000086130 20 1 0.000046482 -0.000031099 0.000074693 21 8 0.000087841 0.000010166 0.000149011 22 8 0.000064896 0.000050347 -0.000021248 23 8 -0.000034656 -0.000036120 -0.000326268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720101 RMS 0.000200881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000725190 RMS 0.000191386 Search for a saddle point. Step number 37 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 0 0 0 0 0 0 Eigenvalues --- -0.24511 0.00176 0.00638 0.01046 0.01415 Eigenvalues --- 0.01473 0.02233 0.02595 0.02796 0.02947 Eigenvalues --- 0.03849 0.04098 0.04432 0.04544 0.04984 Eigenvalues --- 0.05229 0.05789 0.06420 0.07703 0.08109 Eigenvalues --- 0.08509 0.08934 0.09401 0.09865 0.10146 Eigenvalues --- 0.10746 0.11203 0.12149 0.13637 0.14576 Eigenvalues --- 0.17376 0.18604 0.19589 0.21683 0.24810 Eigenvalues --- 0.26774 0.29284 0.31503 0.31725 0.32369 Eigenvalues --- 0.33147 0.34160 0.34968 0.35548 0.36579 Eigenvalues --- 0.37078 0.38337 0.39527 0.40561 0.41541 Eigenvalues --- 0.43609 0.46341 0.48319 0.52521 0.59511 Eigenvalues --- 0.68110 0.75196 0.88792 1.14179 1.18882 Eigenvalues --- 1.30111 2.05749 6.65516 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 D13 1 -0.26142 -0.25541 -0.25310 0.24212 -0.21929 R2 D7 D31 D48 R4 1 -0.20485 -0.19683 0.19009 -0.18171 -0.17398 RFO step: Lambda0=2.195266368D-06 Lambda=-6.78068925D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174887 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000289 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 2.63976 -0.00009 0.00000 0.00026 0.00026 2.64001 R2 2.63356 0.00003 0.00000 -0.00043 -0.00043 2.63313 R3 2.07979 0.00017 0.00000 0.00003 0.00003 2.07982 R4 2.63261 0.00010 0.00000 -0.00044 -0.00044 2.63217 R5 2.08020 -0.00003 0.00000 -0.00006 -0.00006 2.08014 R6 2.81683 0.00003 0.00000 -0.00030 -0.00030 2.81654 R7 2.08301 0.00000 0.00000 0.00004 0.00004 2.08305 R8 2.87816 -0.00019 0.00000 -0.00021 -0.00021 2.87795 R9 2.12143 -0.00030 0.00000 -0.00032 -0.00032 2.12111 R10 2.12809 -0.00001 0.00000 0.00009 0.00009 2.12817 R11 2.81724 -0.00001 0.00000 -0.00001 -0.00001 2.81723 R12 2.12105 0.00001 0.00000 0.00001 0.00001 2.12106 R13 2.12799 0.00000 0.00000 0.00001 0.00001 2.12801 R14 2.08322 -0.00002 0.00000 0.00006 0.00006 2.08328 R15 5.85821 -0.00043 0.00000 -0.00606 -0.00606 5.85215 R16 4.22013 -0.00031 0.00000 -0.00010 -0.00010 4.22003 R17 2.81409 -0.00009 0.00000 -0.00011 -0.00011 2.81398 R18 2.66282 -0.00011 0.00000 0.00019 0.00019 2.66301 R19 2.30659 -0.00008 0.00000 -0.00004 -0.00004 2.30656 R20 2.66257 0.00019 0.00000 -0.00042 -0.00042 2.66214 R21 2.06490 0.00019 0.00000 0.00035 0.00035 2.06525 R22 2.81486 -0.00010 0.00000 -0.00003 -0.00003 2.81483 R23 2.06568 0.00003 0.00000 -0.00004 -0.00004 2.06564 R24 2.66245 -0.00008 0.00000 -0.00002 -0.00002 2.66242 R25 2.30651 -0.00006 0.00000 -0.00001 -0.00001 2.30650 A1 2.06306 -0.00012 0.00000 0.00000 0.00000 2.06306 A2 2.09729 0.00031 0.00000 0.00105 0.00105 2.09834 A3 2.11009 -0.00016 0.00000 -0.00075 -0.00075 2.10933 A4 2.06447 -0.00009 0.00000 -0.00059 -0.00059 2.06388 A5 2.09883 0.00008 0.00000 0.00009 0.00009 2.09892 A6 2.10622 0.00004 0.00000 0.00043 0.00043 2.10665 A7 2.09230 0.00009 0.00000 0.00091 0.00091 2.09320 A8 2.09447 -0.00013 0.00000 -0.00035 -0.00035 2.09412 A9 2.02842 0.00001 0.00000 0.00000 0.00000 2.02842 A10 1.98240 -0.00002 0.00000 -0.00002 -0.00002 1.98238 A11 1.92287 -0.00042 0.00000 -0.00055 -0.00055 1.92232 A12 1.87612 0.00017 0.00000 -0.00013 -0.00013 1.87599 A13 1.91722 0.00041 0.00000 0.00085 0.00085 1.91807 A14 1.90408 -0.00013 0.00000 -0.00028 -0.00028 1.90380 A15 1.85637 -0.00001 0.00000 0.00011 0.00011 1.85648 A16 1.98230 -0.00011 0.00000 -0.00045 -0.00045 1.98185 A17 1.91838 0.00004 0.00000 0.00020 0.00020 1.91858 A18 1.90387 0.00002 0.00000 0.00018 0.00018 1.90405 A19 1.92115 0.00004 0.00000 0.00032 0.00032 1.92147 A20 1.87535 0.00006 0.00000 0.00012 0.00012 1.87547 A21 1.85813 -0.00005 0.00000 -0.00038 -0.00038 1.85775 A22 2.09104 0.00019 0.00000 0.00112 0.00112 2.09216 A23 2.09313 -0.00002 0.00000 -0.00005 -0.00005 2.09307 A24 2.02927 -0.00018 0.00000 -0.00066 -0.00067 2.02860 A25 1.74273 -0.00073 0.00000 0.00058 0.00058 1.74331 A26 1.90290 0.00002 0.00000 -0.00016 -0.00016 1.90274 A27 2.35233 -0.00006 0.00000 0.00020 0.00020 2.35253 A28 2.02792 0.00003 0.00000 -0.00003 -0.00003 2.02788 A29 1.86735 0.00002 0.00000 0.00014 0.00014 1.86748 A30 2.10164 0.00007 0.00000 0.00128 0.00128 2.10292 A31 2.20333 -0.00018 0.00000 -0.00095 -0.00095 2.20238 A32 1.86731 -0.00013 0.00000 0.00011 0.00011 1.86742 A33 2.20046 0.00006 0.00000 0.00081 0.00081 2.20127 A34 2.10059 0.00002 0.00000 0.00080 0.00080 2.10138 A35 1.90267 0.00011 0.00000 -0.00012 -0.00012 1.90255 A36 2.35182 -0.00006 0.00000 0.00001 0.00001 2.35183 A37 2.02860 -0.00005 0.00000 0.00012 0.00012 2.02871 A38 1.82508 0.00036 0.00000 0.00091 0.00090 1.82598 A39 1.88441 -0.00002 0.00000 0.00004 0.00004 1.88445 D1 -0.00608 -0.00005 0.00000 0.00082 0.00082 -0.00526 D2 2.95987 0.00020 0.00000 0.00041 0.00041 2.96029 D3 -2.97836 -0.00017 0.00000 -0.00103 -0.00103 -2.97939 D4 -0.01241 0.00008 0.00000 -0.00144 -0.00144 -0.01385 D5 0.59310 0.00011 0.00000 -0.00155 -0.00155 0.59155 D6 -2.95547 0.00004 0.00000 -0.00058 -0.00058 -2.95606 D7 -2.71910 0.00028 0.00000 0.00050 0.00050 -2.71860 D8 0.01551 0.00021 0.00000 0.00147 0.00147 0.01698 D9 -0.58401 -0.00003 0.00000 0.00005 0.00005 -0.58396 D10 2.95982 0.00004 0.00000 -0.00153 -0.00153 2.95829 D11 2.73399 -0.00029 0.00000 0.00050 0.00050 2.73449 D12 -0.00536 -0.00021 0.00000 -0.00108 -0.00108 -0.00645 D13 0.56146 0.00013 0.00000 -0.00005 -0.00005 0.56141 D14 2.72070 0.00033 0.00000 0.00063 0.00063 2.72133 D15 -1.54668 0.00019 0.00000 0.00040 0.00040 -1.54628 D16 -2.96766 0.00002 0.00000 0.00138 0.00138 -2.96627 D17 -0.80842 0.00022 0.00000 0.00206 0.00206 -0.80635 D18 1.20738 0.00008 0.00000 0.00184 0.00184 1.20922 D19 -0.00004 -0.00010 0.00000 -0.00052 -0.00052 -0.00056 D20 2.16083 -0.00010 0.00000 -0.00028 -0.00028 2.16056 D21 -2.09118 -0.00012 0.00000 -0.00051 -0.00051 -2.09170 D22 -2.16235 0.00015 0.00000 -0.00045 -0.00045 -2.16279 D23 -0.00148 0.00016 0.00000 -0.00020 -0.00020 -0.00168 D24 2.02969 0.00013 0.00000 -0.00043 -0.00043 2.02925 D25 2.09231 0.00001 0.00000 -0.00090 -0.00090 2.09141 D26 -2.03000 0.00001 0.00000 -0.00065 -0.00065 -2.03066 D27 0.00116 -0.00001 0.00000 -0.00089 -0.00089 0.00028 D28 -0.58853 0.00040 0.00000 -0.00290 -0.00290 -0.59143 D29 1.60809 0.00037 0.00000 -0.00270 -0.00270 1.60538 D30 -2.61674 0.00042 0.00000 -0.00252 -0.00252 -2.61926 D31 -0.56428 -0.00003 0.00000 0.00139 0.00139 -0.56289 D32 2.96989 0.00000 0.00000 0.00034 0.00034 2.97023 D33 -2.72363 -0.00004 0.00000 0.00121 0.00121 -2.72243 D34 0.81053 -0.00001 0.00000 0.00015 0.00015 0.81069 D35 1.54300 -0.00004 0.00000 0.00142 0.00142 1.54442 D36 -1.20602 -0.00001 0.00000 0.00037 0.00037 -1.20565 D37 -0.35805 -0.00047 0.00000 0.00422 0.00422 -0.35382 D38 0.00655 -0.00007 0.00000 -0.00007 -0.00007 0.00648 D39 2.68847 -0.00031 0.00000 0.00051 0.00051 2.68898 D40 -3.12528 0.00008 0.00000 -0.00087 -0.00087 -3.12615 D41 -0.44335 -0.00016 0.00000 -0.00030 -0.00030 -0.44365 D42 -0.01458 0.00003 0.00000 0.00059 0.00059 -0.01399 D43 3.11928 -0.00009 0.00000 0.00123 0.00123 3.12051 D44 0.00370 0.00008 0.00000 -0.00045 -0.00045 0.00325 D45 2.64282 -0.00003 0.00000 0.00323 0.00323 2.64605 D46 -2.64364 0.00025 0.00000 -0.00185 -0.00185 -2.64549 D47 -0.00452 0.00014 0.00000 0.00182 0.00182 -0.00270 D48 2.44626 -0.00046 0.00000 -0.00500 -0.00500 2.44127 D49 -1.24929 -0.00068 0.00000 -0.00382 -0.00382 -1.25311 D50 -0.01280 -0.00007 0.00000 0.00082 0.00082 -0.01198 D51 3.11186 0.00016 0.00000 0.00161 0.00161 3.11347 D52 -2.68643 0.00002 0.00000 -0.00262 -0.00262 -2.68905 D53 0.43823 0.00025 0.00000 -0.00184 -0.00184 0.43639 D54 0.01689 0.00002 0.00000 -0.00087 -0.00087 0.01603 D55 -3.11130 -0.00016 0.00000 -0.00149 -0.00149 -3.11278 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.006241 0.001800 NO RMS Displacement 0.001749 0.001200 NO Predicted change in Energy=-2.291847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099036 0.675892 -1.413550 2 6 0 -1.084485 -0.720964 -1.430524 3 6 0 0.053161 -1.374202 -0.962371 4 6 0 1.397068 -0.760517 -1.159185 5 6 0 1.380733 0.762178 -1.136762 6 6 0 0.023277 1.340256 -0.923058 7 1 0 -2.029303 1.222946 -1.629504 8 1 0 -2.006027 -1.282693 -1.647090 9 1 0 0.034661 -2.464222 -0.799331 10 1 0 2.114892 -1.146257 -0.387295 11 1 0 2.088903 1.140822 -0.352582 12 1 0 -0.019740 2.425100 -0.731735 13 1 0 1.785786 -1.109851 -2.156755 14 1 0 1.761214 1.149217 -2.123434 15 6 0 -1.517687 -1.197816 1.394840 16 6 0 -0.128490 -0.747767 1.103306 17 6 0 -0.140116 0.660845 1.118773 18 6 0 -1.535971 1.081388 1.424492 19 1 0 0.723745 -1.388692 1.342697 20 1 0 0.701654 1.309451 1.374858 21 8 0 -2.339364 -0.066643 1.571341 22 8 0 -2.062631 -2.283416 1.514492 23 8 0 -2.095357 2.154960 1.580274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397035 0.000000 3 C 2.394578 1.392884 0.000000 4 C 2.891109 2.496657 1.490447 0.000000 5 C 2.496660 2.891939 2.521305 1.522948 0.000000 6 C 1.393395 2.394429 2.714907 2.521172 1.490816 7 H 1.100592 2.170497 3.395129 3.986897 3.476126 8 H 2.170997 1.100763 2.171973 3.477323 3.988995 9 H 3.394532 2.165604 1.102301 2.210940 3.512182 10 H 3.834417 3.391934 2.152534 1.122443 2.177800 11 H 3.391867 3.833875 3.292633 2.178149 1.122414 12 H 2.165521 3.394069 3.806994 3.512579 2.211489 13 H 3.473245 2.986152 2.120950 1.126181 2.170011 14 H 2.984795 3.475011 3.260852 2.170129 1.126093 15 C 3.401927 2.897885 2.838154 3.900009 4.318730 16 C 3.050135 2.708309 2.166203 2.728801 3.094446 17 C 2.707844 3.049615 2.917179 3.093913 2.722259 18 C 2.899970 3.406382 3.775232 4.320964 3.894751 19 H 3.896400 3.377323 2.400672 2.665967 3.347475 20 H 3.379216 3.896543 3.617344 3.345108 2.658739 21 O 3.316527 3.318743 3.722040 4.679547 4.675457 22 O 4.273108 3.474355 3.382025 4.630042 5.306746 23 O 3.484721 4.284590 4.851408 5.310525 4.626590 6 7 8 9 10 6 C 0.000000 7 H 2.173916 0.000000 8 H 3.394431 2.505809 0.000000 9 H 3.806507 4.306314 2.505816 0.000000 10 H 3.293120 4.932601 4.311342 2.496831 0.000000 11 H 2.152214 4.312412 4.931290 4.173228 2.287490 12 H 1.102425 2.507889 4.304758 4.890091 4.174911 13 H 3.260594 4.502759 3.829815 2.596798 1.800174 14 H 2.120807 3.823274 4.509234 4.217958 2.899735 15 C 3.766833 3.907493 3.082048 2.971188 4.046516 16 C 2.913593 3.868468 3.372827 2.567657 2.722765 17 C 2.158094 3.382014 3.861213 3.670929 3.258668 18 C 2.830064 3.096823 3.904414 4.470305 4.644758 19 H 3.615447 4.820156 4.049902 2.493969 2.233145 20 H 2.396156 4.061010 4.814864 4.405972 3.336604 21 O 3.712609 3.464764 3.456616 4.123648 4.984197 22 O 4.839800 4.709607 3.316662 3.128115 4.728807 23 O 3.379204 3.343006 4.716070 5.615723 5.700488 11 12 13 14 15 11 H 0.000000 12 H 2.497899 0.000000 13 H 2.900423 4.217403 0.000000 14 H 1.800935 2.595477 2.259447 0.000000 15 C 4.640065 4.460009 4.851237 5.351449 0.000000 16 C 3.256257 3.666917 3.797836 4.193015 1.489095 17 C 2.713630 2.559583 4.192082 3.790181 2.329922 18 C 4.037479 2.958687 5.353591 4.843946 2.279471 19 H 3.337075 4.404661 3.667676 4.419433 2.250148 20 H 2.221924 2.490545 4.415955 3.658742 3.348471 21 O 4.976846 4.110182 5.657195 5.651939 1.409205 22 O 5.696192 5.602594 5.446616 6.295972 1.220577 23 O 4.719368 3.118741 6.299814 5.440782 3.407227 16 17 18 19 20 16 C 0.000000 17 C 1.408745 0.000000 18 C 2.330230 1.489541 0.000000 19 H 1.092885 2.235397 3.348777 0.000000 20 H 2.234955 1.093090 2.249765 2.698425 0.000000 21 O 2.360286 2.360244 1.408893 3.344058 3.343655 22 O 2.503636 3.538549 3.406960 2.931541 4.535357 23 O 3.538628 2.503663 1.220548 4.534451 2.929224 21 22 23 21 O 0.000000 22 O 2.234703 0.000000 23 O 2.234981 4.438984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850785 -0.693048 1.440819 2 6 0 0.854650 0.703968 1.434881 3 6 0 1.311967 1.357173 0.292817 4 6 0 2.404109 0.753462 -0.522164 5 6 0 2.396774 -0.769462 -0.518107 6 6 0 1.298825 -1.357690 0.301056 7 1 0 0.358255 -1.242270 2.257563 8 1 0 0.354050 1.263472 2.239887 9 1 0 1.168561 2.444834 0.185606 10 1 0 2.353915 1.132909 -1.577332 11 1 0 2.341141 -1.154537 -1.570930 12 1 0 1.146772 -2.445177 0.203113 13 1 0 3.382456 1.118013 -0.100001 14 1 0 3.371298 -1.141398 -0.093781 15 6 0 -1.466590 1.141210 -0.243929 16 6 0 -0.277390 0.702612 -1.025490 17 6 0 -0.277972 -0.706124 -1.020513 18 6 0 -1.470455 -1.138253 -0.239498 19 1 0 0.142412 1.344963 -1.803661 20 1 0 0.139617 -1.353451 -1.796033 21 8 0 -2.154425 0.003352 0.222998 22 8 0 -1.948844 2.222156 0.054056 23 8 0 -1.960068 -2.216814 0.054988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574053 0.8565648 0.6501643 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5033586257 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514901086883E-01 A.U. after 12 cycles Convg = 0.9190D-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 -0.000019381 -0.000006958 0.000077221 2 6 -0.000186619 -0.000188180 0.000559360 3 6 0.000111566 0.000114000 0.000131095 4 6 0.000196009 0.000028211 -0.000131982 5 6 -0.000079217 0.000012921 -0.000092873 6 6 0.000012550 0.000004148 -0.000358550 7 1 0.000071205 0.000200017 0.000178097 8 1 0.000152408 -0.000046972 -0.000396472 9 1 -0.000058318 0.000033126 0.000242268 10 1 -0.000104407 -0.000082523 0.000081734 11 1 0.000029251 0.000037901 -0.000034317 12 1 0.000010119 -0.000033945 0.000116985 13 1 -0.000081388 0.000013251 -0.000026059 14 1 0.000001549 -0.000021523 -0.000004708 15 6 -0.000108743 0.000124732 -0.000340239 16 6 -0.000048768 0.000005161 -0.000277560 17 6 -0.000145434 0.000060117 0.000146901 18 6 0.000100311 -0.000225390 0.000210098 19 1 0.000011740 0.000043004 -0.000049397 20 1 0.000019497 -0.000051338 0.000080672 21 8 0.000090533 -0.000014749 0.000154188 22 8 0.000061560 0.000029264 0.000015098 23 8 -0.000036026 -0.000034276 -0.000281563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559360 RMS 0.000148063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000556715 RMS 0.000150899 Search for a saddle point. Step number 38 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0 0 0 0 0 0 0 Eigenvalues --- -0.24345 0.00183 0.00595 0.01041 0.01342 Eigenvalues --- 0.01491 0.02425 0.02574 0.02770 0.02911 Eigenvalues --- 0.03843 0.03907 0.04299 0.04530 0.04909 Eigenvalues --- 0.05216 0.05776 0.06423 0.07566 0.07993 Eigenvalues --- 0.08527 0.08920 0.09428 0.09832 0.10138 Eigenvalues --- 0.10766 0.11177 0.12151 0.13622 0.14530 Eigenvalues --- 0.17384 0.18577 0.19576 0.21608 0.24759 Eigenvalues --- 0.26753 0.29252 0.31499 0.31725 0.32362 Eigenvalues --- 0.33141 0.34153 0.34960 0.35543 0.36565 Eigenvalues --- 0.37079 0.38335 0.39525 0.40561 0.41539 Eigenvalues --- 0.43572 0.46334 0.48321 0.52522 0.59504 Eigenvalues --- 0.68084 0.75133 0.88778 1.13618 1.18864 Eigenvalues --- 1.28941 2.04414 6.64814 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.26277 -0.25481 0.24558 -0.24301 -0.21671 R2 D7 D31 D48 R16 1 -0.20741 -0.20044 0.19096 -0.18300 0.17768 RFO step: Lambda0=6.832030927D-09 Lambda=-1.00649371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623407 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64001 0.00020 0.00000 0.00039 0.00039 2.64041 R2 2.63313 -0.00013 0.00000 -0.00021 -0.00021 2.63292 R3 2.07982 0.00007 0.00000 0.00030 0.00029 2.08011 R4 2.63217 0.00004 0.00000 -0.00019 -0.00019 2.63198 R5 2.08014 -0.00003 0.00000 -0.00015 -0.00015 2.07999 R6 2.81654 0.00002 0.00000 -0.00046 -0.00047 2.81607 R7 2.08305 0.00000 0.00000 0.00004 0.00004 2.08309 R8 2.87795 -0.00001 0.00000 -0.00005 -0.00005 2.87790 R9 2.12111 -0.00009 0.00000 -0.00045 -0.00045 2.12066 R10 2.12817 -0.00001 0.00000 0.00004 0.00004 2.12821 R11 2.81723 -0.00010 0.00000 -0.00003 -0.00003 2.81720 R12 2.12106 0.00001 0.00000 0.00007 0.00007 2.12113 R13 2.12801 0.00000 0.00000 -0.00003 -0.00003 2.12798 R14 2.08328 -0.00001 0.00000 0.00005 0.00005 2.08333 R15 5.85215 -0.00018 0.00000 -0.01413 -0.01413 5.83802 R16 4.22003 -0.00010 0.00000 0.00488 0.00487 4.22490 R17 2.81398 -0.00007 0.00000 -0.00024 -0.00024 2.81375 R18 2.66301 -0.00016 0.00000 0.00017 0.00017 2.66318 R19 2.30656 -0.00005 0.00000 0.00000 0.00000 2.30655 R20 2.66214 -0.00012 0.00000 -0.00022 -0.00022 2.66192 R21 2.06525 -0.00001 0.00000 0.00019 0.00020 2.06545 R22 2.81483 -0.00010 0.00000 -0.00022 -0.00022 2.81460 R23 2.06564 0.00000 0.00000 -0.00003 -0.00003 2.06561 R24 2.66242 -0.00011 0.00000 -0.00005 -0.00005 2.66238 R25 2.30650 -0.00005 0.00000 0.00000 0.00000 2.30650 A1 2.06306 -0.00004 0.00000 0.00058 0.00057 2.06364 A2 2.09834 0.00022 0.00000 0.00056 0.00057 2.09890 A3 2.10933 -0.00017 0.00000 -0.00122 -0.00122 2.10811 A4 2.06388 0.00000 0.00000 -0.00108 -0.00108 2.06280 A5 2.09892 0.00006 0.00000 0.00073 0.00073 2.09965 A6 2.10665 -0.00002 0.00000 0.00061 0.00062 2.10726 A7 2.09320 -0.00003 0.00000 -0.00033 -0.00034 2.09286 A8 2.09412 -0.00003 0.00000 0.00018 0.00018 2.09430 A9 2.02842 0.00006 0.00000 0.00074 0.00074 2.02916 A10 1.98238 -0.00001 0.00000 -0.00010 -0.00011 1.98227 A11 1.92232 -0.00034 0.00000 -0.00070 -0.00070 1.92162 A12 1.87599 0.00018 0.00000 -0.00039 -0.00038 1.87561 A13 1.91807 0.00033 0.00000 0.00047 0.00047 1.91854 A14 1.90380 -0.00018 0.00000 -0.00030 -0.00030 1.90350 A15 1.85648 0.00002 0.00000 0.00108 0.00109 1.85757 A16 1.98185 0.00005 0.00000 -0.00018 -0.00020 1.98165 A17 1.91858 0.00002 0.00000 0.00020 0.00021 1.91878 A18 1.90405 -0.00005 0.00000 -0.00005 -0.00005 1.90400 A19 1.92147 -0.00004 0.00000 -0.00021 -0.00021 1.92126 A20 1.87547 0.00001 0.00000 0.00056 0.00057 1.87604 A21 1.85775 -0.00001 0.00000 -0.00032 -0.00033 1.85742 A22 2.09216 0.00006 0.00000 0.00162 0.00161 2.09377 A23 2.09307 0.00001 0.00000 -0.00048 -0.00048 2.09259 A24 2.02860 -0.00005 0.00000 -0.00028 -0.00027 2.02833 A25 1.74331 -0.00039 0.00000 -0.00294 -0.00297 1.74034 A26 1.90274 0.00005 0.00000 -0.00016 -0.00016 1.90258 A27 2.35253 -0.00007 0.00000 0.00031 0.00031 2.35284 A28 2.02788 0.00002 0.00000 -0.00014 -0.00014 2.02774 A29 1.86748 0.00000 0.00000 0.00011 0.00010 1.86759 A30 2.10292 0.00000 0.00000 0.00159 0.00159 2.10451 A31 2.20238 -0.00004 0.00000 -0.00116 -0.00116 2.20122 A32 1.86742 -0.00006 0.00000 0.00011 0.00011 1.86753 A33 2.20127 0.00002 0.00000 0.00024 0.00024 2.20151 A34 2.10138 0.00003 0.00000 0.00070 0.00070 2.10208 A35 1.90255 0.00009 0.00000 -0.00010 -0.00010 1.90245 A36 2.35183 -0.00004 0.00000 0.00014 0.00014 2.35196 A37 2.02871 -0.00005 0.00000 -0.00001 -0.00001 2.02870 A38 1.82598 0.00036 0.00000 0.00356 0.00353 1.82951 A39 1.88445 -0.00008 0.00000 0.00008 0.00008 1.88453 D1 -0.00526 -0.00003 0.00000 -0.00004 -0.00004 -0.00530 D2 2.96029 0.00020 0.00000 0.00169 0.00169 2.96198 D3 -2.97939 -0.00006 0.00000 0.00063 0.00063 -2.97876 D4 -0.01385 0.00017 0.00000 0.00236 0.00236 -0.01148 D5 0.59155 -0.00003 0.00000 -0.00306 -0.00307 0.58849 D6 -2.95606 0.00003 0.00000 -0.00072 -0.00072 -2.95678 D7 -2.71860 0.00005 0.00000 -0.00356 -0.00356 -2.72216 D8 0.01698 0.00011 0.00000 -0.00122 -0.00122 0.01576 D9 -0.58396 0.00006 0.00000 -0.00225 -0.00225 -0.58621 D10 2.95829 0.00003 0.00000 -0.00407 -0.00407 2.95422 D11 2.73449 -0.00018 0.00000 -0.00400 -0.00400 2.73049 D12 -0.00645 -0.00021 0.00000 -0.00582 -0.00582 -0.01227 D13 0.56141 0.00001 0.00000 0.00785 0.00785 0.56926 D14 2.72133 0.00017 0.00000 0.00786 0.00785 2.72918 D15 -1.54628 0.00011 0.00000 0.00856 0.00856 -1.53772 D16 -2.96627 0.00001 0.00000 0.00949 0.00949 -2.95679 D17 -0.80635 0.00017 0.00000 0.00949 0.00949 -0.79686 D18 1.20922 0.00011 0.00000 0.01020 0.01020 1.21942 D19 -0.00056 -0.00008 0.00000 -0.01006 -0.01006 -0.01062 D20 2.16056 -0.00007 0.00000 -0.01032 -0.01032 2.15024 D21 -2.09170 -0.00010 0.00000 -0.01062 -0.01062 -2.10232 D22 -2.16279 0.00012 0.00000 -0.00943 -0.00942 -2.17222 D23 -0.00168 0.00013 0.00000 -0.00969 -0.00968 -0.01136 D24 2.02925 0.00011 0.00000 -0.00999 -0.00999 2.01927 D25 2.09141 0.00002 0.00000 -0.01083 -0.01082 2.08059 D26 -2.03066 0.00003 0.00000 -0.01109 -0.01109 -2.04174 D27 0.00028 0.00000 0.00000 -0.01139 -0.01139 -0.01111 D28 -0.59143 0.00055 0.00000 -0.00876 -0.00875 -0.60018 D29 1.60538 0.00053 0.00000 -0.00905 -0.00905 1.59633 D30 -2.61926 0.00050 0.00000 -0.00855 -0.00855 -2.62781 D31 -0.56289 0.00006 0.00000 0.00852 0.00852 -0.55437 D32 2.97023 -0.00001 0.00000 0.00633 0.00633 2.97656 D33 -2.72243 0.00002 0.00000 0.00855 0.00856 -2.71387 D34 0.81069 -0.00005 0.00000 0.00636 0.00637 0.81705 D35 1.54442 0.00004 0.00000 0.00874 0.00874 1.55316 D36 -1.20565 -0.00003 0.00000 0.00655 0.00655 -1.19911 D37 -0.35382 -0.00008 0.00000 0.01369 0.01371 -0.34011 D38 0.00648 -0.00003 0.00000 0.00049 0.00049 0.00697 D39 2.68898 -0.00011 0.00000 0.00112 0.00113 2.69011 D40 -3.12615 0.00005 0.00000 -0.00055 -0.00056 -3.12671 D41 -0.44365 -0.00003 0.00000 0.00007 0.00008 -0.44357 D42 -0.01399 0.00004 0.00000 0.00137 0.00137 -0.01263 D43 3.12051 -0.00003 0.00000 0.00220 0.00220 3.12271 D44 0.00325 0.00001 0.00000 -0.00204 -0.00204 0.00121 D45 2.64605 -0.00002 0.00000 0.00029 0.00029 2.64634 D46 -2.64549 0.00008 0.00000 -0.00368 -0.00368 -2.64918 D47 -0.00270 0.00006 0.00000 -0.00135 -0.00135 -0.00405 D48 2.44127 -0.00047 0.00000 -0.01207 -0.01207 2.42920 D49 -1.25311 -0.00056 0.00000 -0.01074 -0.01074 -1.26385 D50 -0.01198 0.00001 0.00000 0.00296 0.00296 -0.00902 D51 3.11347 0.00016 0.00000 0.00515 0.00515 3.11862 D52 -2.68905 0.00004 0.00000 0.00093 0.00093 -2.68812 D53 0.43639 0.00018 0.00000 0.00313 0.00313 0.43952 D54 0.01603 -0.00003 0.00000 -0.00264 -0.00264 0.01338 D55 -3.11278 -0.00015 0.00000 -0.00438 -0.00438 -3.11716 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.018038 0.001800 NO RMS Displacement 0.006245 0.001200 NO Predicted change in Energy=-5.049770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098181 0.677027 -1.411630 2 6 0 -1.086507 -0.720071 -1.428056 3 6 0 0.051031 -1.374066 -0.960999 4 6 0 1.395113 -0.763039 -1.162961 5 6 0 1.382651 0.759552 -1.133753 6 6 0 0.025718 1.339945 -0.923139 7 1 0 -2.027606 1.226503 -1.625850 8 1 0 -2.008674 -1.280632 -1.644589 9 1 0 0.030645 -2.463367 -0.793310 10 1 0 2.115722 -1.154346 -0.396841 11 1 0 2.088259 1.133038 -0.344751 12 1 0 -0.015687 2.425129 -0.733249 13 1 0 1.776415 -1.108600 -2.164724 14 1 0 1.768850 1.149964 -2.116848 15 6 0 -1.512864 -1.198997 1.394177 16 6 0 -0.125179 -0.743713 1.104216 17 6 0 -0.141977 0.664730 1.119868 18 6 0 -1.540138 1.080267 1.421290 19 1 0 0.730335 -1.380558 1.343272 20 1 0 0.697054 1.316579 1.376646 21 8 0 -2.338990 -0.070747 1.569321 22 8 0 -2.054272 -2.286490 1.512670 23 8 0 -2.104832 2.151906 1.571134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397243 0.000000 3 C 2.393896 1.392783 0.000000 4 C 2.890007 2.496109 1.490201 0.000000 5 C 2.497710 2.893551 2.520988 1.522922 0.000000 6 C 1.393281 2.394922 2.714393 2.520972 1.490799 7 H 1.100747 2.171161 3.394954 3.985918 3.477075 8 H 2.171565 1.100685 2.172190 3.476440 3.990538 9 H 3.393912 2.165643 1.102322 2.211229 3.511557 10 H 3.835739 3.392089 2.151627 1.122203 2.177944 11 H 3.391103 3.832324 3.288713 2.178308 1.122452 12 H 2.165145 3.394362 3.806600 3.512751 2.211312 13 H 3.466831 2.981603 2.120465 1.126202 2.169780 14 H 2.990128 3.482029 3.264600 2.170060 1.126076 15 C 3.400585 2.894158 2.832538 3.896838 4.313971 16 C 3.048724 2.708711 2.166451 2.729790 3.088990 17 C 2.706096 3.049873 2.919580 3.100399 2.722551 18 C 2.895403 3.400848 3.772382 4.323404 3.895355 19 H 3.894433 3.378967 2.402324 2.665420 3.337849 20 H 3.377333 3.898126 3.622361 3.355846 2.661283 21 O 3.314338 3.312793 3.716632 4.678478 4.674036 22 O 4.271776 3.469597 3.373997 4.623652 5.300411 23 O 3.476419 4.275556 4.846846 5.312419 4.627915 6 7 8 9 10 6 C 0.000000 7 H 2.173203 0.000000 8 H 3.395094 2.507277 0.000000 9 H 3.805531 4.306351 2.506463 0.000000 10 H 3.296452 4.934174 4.310854 2.493646 0.000000 11 H 2.152074 4.311647 4.929528 4.167627 2.288142 12 H 1.102450 2.506244 4.305253 4.889085 4.179560 13 H 3.256048 4.495961 3.824530 2.600746 1.800731 14 H 2.121213 3.828839 4.516693 4.222472 2.896307 15 C 3.766087 3.907502 3.080031 2.960769 4.046773 16 C 2.911111 3.867072 3.375170 2.565560 2.728264 17 C 2.158220 3.377892 3.861504 3.670836 3.272101 18 C 2.831198 3.089348 3.897818 4.464208 4.654504 19 H 3.610296 4.818578 4.054562 2.495401 2.235723 20 H 2.395882 4.055474 4.816050 4.409173 3.356091 21 O 3.714061 3.462504 3.449949 4.113614 4.988430 22 O 4.838445 4.710853 3.313927 3.113793 4.724069 23 O 3.379337 3.329120 4.704512 5.608173 5.711156 11 12 13 14 15 11 H 0.000000 12 H 2.499404 0.000000 13 H 2.904220 4.212837 0.000000 14 H 1.800732 2.593253 2.259085 0.000000 15 C 4.629292 4.461140 4.846989 5.349258 0.000000 16 C 3.243610 3.664673 3.799364 4.189106 1.488970 17 C 2.708943 2.559101 4.196840 3.789860 2.329818 18 C 4.035709 2.962202 5.352584 4.844860 2.279589 19 H 3.318364 4.399061 3.670732 4.410724 2.251111 20 H 2.220889 2.487677 4.425812 3.658006 3.348458 21 O 4.971247 4.114481 5.653033 5.652638 1.409293 22 O 5.683639 5.603510 5.439192 6.292764 1.220575 23 O 4.721305 3.122396 6.296952 5.441554 3.407387 16 17 18 19 20 16 C 0.000000 17 C 1.408630 0.000000 18 C 2.330139 1.489423 0.000000 19 H 1.092988 2.234734 3.349148 0.000000 20 H 2.234969 1.093076 2.250081 2.697549 0.000000 21 O 2.360119 2.360042 1.408868 3.344766 3.343555 22 O 2.503676 3.538483 3.407013 2.933163 4.535461 23 O 3.538594 2.503624 1.220550 4.535239 2.930215 21 22 23 21 O 0.000000 22 O 2.234679 0.000000 23 O 2.234954 4.439068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847464 -0.699562 1.437208 2 6 0 0.849632 0.697679 1.437089 3 6 0 1.309282 1.354810 0.298342 4 6 0 2.405794 0.755680 -0.513694 5 6 0 2.395578 -0.767186 -0.521702 6 6 0 1.298988 -1.359562 0.296261 7 1 0 0.353112 -1.253393 2.249939 8 1 0 0.347950 1.253870 2.243609 9 1 0 1.161930 2.442078 0.192278 10 1 0 2.362989 1.143939 -1.565722 11 1 0 2.335658 -1.144011 -1.577312 12 1 0 1.148650 -2.446988 0.194773 13 1 0 3.381657 1.114691 -0.081103 14 1 0 3.370948 -1.144252 -0.103944 15 6 0 -1.462451 1.143259 -0.245729 16 6 0 -0.274697 0.701116 -1.027254 17 6 0 -0.279773 -0.707498 -1.022920 18 6 0 -1.471998 -1.136302 -0.239907 19 1 0 0.148917 1.341510 -1.805117 20 1 0 0.135994 -1.356000 -1.798419 21 8 0 -2.153599 0.007276 0.221135 22 8 0 -1.941208 2.225492 0.053216 23 8 0 -1.962034 -2.213524 0.058755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575035 0.8576594 0.6507886 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5892855286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514954236652E-01 A.U. after 13 cycles Convg = 0.6871D-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 -0.000072400 0.000047720 -0.000067900 2 6 -0.000080217 0.000071182 0.000472254 3 6 -0.000019889 -0.000099666 0.000136660 4 6 0.000179285 0.000088591 -0.000120455 5 6 -0.000126830 0.000038949 -0.000138040 6 6 -0.000019815 0.000100591 -0.000378284 7 1 0.000111785 0.000075512 0.000126113 8 1 0.000100645 -0.000021107 -0.000284216 9 1 -0.000025680 0.000011060 0.000102529 10 1 0.000064845 -0.000073392 0.000120581 11 1 0.000025241 0.000029317 -0.000035184 12 1 0.000027333 -0.000020482 0.000097527 13 1 -0.000027364 -0.000030995 0.000012879 14 1 -0.000032761 -0.000024162 -0.000013895 15 6 -0.000131180 0.000150842 -0.000269145 16 6 0.000030712 0.000009934 0.000019161 17 6 -0.000005254 -0.000074089 0.000043162 18 6 0.000005048 -0.000195158 0.000167901 19 1 -0.000119889 0.000011177 -0.000093148 20 1 -0.000008103 -0.000036007 0.000099936 21 8 0.000067946 -0.000031630 0.000126319 22 8 0.000073778 -0.000002063 0.000050970 23 8 -0.000017236 -0.000026123 -0.000175726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472254 RMS 0.000119294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646145 RMS 0.000139809 Search for a saddle point. Step number 39 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24325 0.00188 0.00597 0.01067 0.01321 Eigenvalues --- 0.01475 0.02302 0.02597 0.02768 0.02911 Eigenvalues --- 0.03797 0.03864 0.04282 0.04549 0.04879 Eigenvalues --- 0.05224 0.05778 0.06438 0.07450 0.07927 Eigenvalues --- 0.08541 0.08917 0.09440 0.09887 0.10141 Eigenvalues --- 0.10771 0.11152 0.12150 0.13620 0.14516 Eigenvalues --- 0.17382 0.18559 0.19560 0.21583 0.24715 Eigenvalues --- 0.26736 0.29242 0.31494 0.31724 0.32363 Eigenvalues --- 0.33140 0.34146 0.34956 0.35540 0.36555 Eigenvalues --- 0.37079 0.38331 0.39520 0.40563 0.41536 Eigenvalues --- 0.43566 0.46324 0.48319 0.52520 0.59474 Eigenvalues --- 0.68058 0.75086 0.88768 1.13209 1.18854 Eigenvalues --- 1.28275 2.03721 6.62645 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.26315 -0.25666 0.24657 -0.23701 -0.21062 R2 D7 D31 R16 D48 1 -0.20826 -0.20116 0.19523 0.18992 -0.18498 RFO step: Lambda0=3.622275013D-07 Lambda=-2.37813847D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088324 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 0.00013 0.00000 -0.00048 -0.00048 2.63992 R2 2.63292 -0.00018 0.00000 0.00016 0.00016 2.63308 R3 2.08011 -0.00008 0.00000 -0.00031 -0.00031 2.07980 R4 2.63198 0.00013 0.00000 0.00025 0.00025 2.63222 R5 2.07999 -0.00002 0.00000 0.00004 0.00004 2.08003 R6 2.81607 0.00011 0.00000 0.00023 0.00023 2.81630 R7 2.08309 0.00001 0.00000 -0.00005 -0.00005 2.08303 R8 2.87790 0.00011 0.00000 0.00013 0.00013 2.87804 R9 2.12066 0.00012 0.00000 0.00014 0.00014 2.12080 R10 2.12821 -0.00001 0.00000 -0.00006 -0.00006 2.12816 R11 2.81720 -0.00011 0.00000 -0.00001 -0.00001 2.81719 R12 2.12113 0.00000 0.00000 0.00000 0.00000 2.12112 R13 2.12798 -0.00001 0.00000 0.00000 0.00000 2.12797 R14 2.08333 0.00000 0.00000 0.00000 0.00000 2.08333 R15 5.83802 0.00001 0.00000 -0.00128 -0.00128 5.83674 R16 4.22490 0.00005 0.00000 -0.00037 -0.00037 4.22453 R17 2.81375 -0.00003 0.00000 0.00000 0.00000 2.81375 R18 2.66318 -0.00016 0.00000 -0.00006 -0.00006 2.66312 R19 2.30655 -0.00003 0.00000 0.00000 0.00000 2.30655 R20 2.66192 -0.00020 0.00000 0.00020 0.00020 2.66212 R21 2.06545 -0.00014 0.00000 -0.00028 -0.00028 2.06517 R22 2.81460 -0.00001 0.00000 0.00023 0.00023 2.81483 R23 2.06561 0.00000 0.00000 0.00001 0.00001 2.06563 R24 2.66238 -0.00010 0.00000 -0.00001 -0.00001 2.66236 R25 2.30650 -0.00004 0.00000 0.00000 0.00000 2.30651 A1 2.06364 -0.00002 0.00000 -0.00024 -0.00024 2.06340 A2 2.09890 0.00016 0.00000 -0.00019 -0.00019 2.09871 A3 2.10811 -0.00013 0.00000 0.00031 0.00031 2.10842 A4 2.06280 0.00012 0.00000 0.00048 0.00048 2.06328 A5 2.09965 -0.00003 0.00000 -0.00015 -0.00015 2.09950 A6 2.10726 -0.00007 0.00000 -0.00007 -0.00007 2.10719 A7 2.09286 -0.00012 0.00000 -0.00042 -0.00042 2.09245 A8 2.09430 0.00005 0.00000 0.00054 0.00054 2.09485 A9 2.02916 0.00008 0.00000 0.00000 0.00000 2.02916 A10 1.98227 -0.00007 0.00000 -0.00022 -0.00022 1.98205 A11 1.92162 -0.00020 0.00000 -0.00013 -0.00013 1.92150 A12 1.87561 0.00020 0.00000 0.00015 0.00015 1.87576 A13 1.91854 0.00027 0.00000 0.00020 0.00020 1.91875 A14 1.90350 -0.00019 0.00000 -0.00013 -0.00013 1.90337 A15 1.85757 -0.00001 0.00000 0.00014 0.00014 1.85771 A16 1.98165 0.00016 0.00000 0.00024 0.00024 1.98189 A17 1.91878 -0.00002 0.00000 -0.00004 -0.00004 1.91875 A18 1.90400 -0.00007 0.00000 -0.00008 -0.00008 1.90393 A19 1.92126 -0.00007 0.00000 -0.00004 -0.00004 1.92122 A20 1.87604 -0.00004 0.00000 -0.00009 -0.00009 1.87595 A21 1.85742 0.00002 0.00000 -0.00002 -0.00002 1.85740 A22 2.09377 -0.00001 0.00000 -0.00025 -0.00025 2.09351 A23 2.09259 0.00005 0.00000 0.00019 0.00019 2.09278 A24 2.02833 -0.00001 0.00000 -0.00001 -0.00001 2.02832 A25 1.74034 -0.00010 0.00000 -0.00038 -0.00038 1.73996 A26 1.90258 0.00008 0.00000 0.00002 0.00002 1.90260 A27 2.35284 -0.00010 0.00000 -0.00022 -0.00022 2.35262 A28 2.02774 0.00003 0.00000 0.00019 0.00019 2.02793 A29 1.86759 0.00000 0.00000 0.00009 0.00009 1.86768 A30 2.10451 -0.00009 0.00000 -0.00008 -0.00008 2.10442 A31 2.20122 0.00009 0.00000 0.00009 0.00009 2.20132 A32 1.86753 -0.00006 0.00000 -0.00021 -0.00021 1.86732 A33 2.20151 0.00003 0.00000 -0.00033 -0.00033 2.20118 A34 2.10208 0.00002 0.00000 -0.00021 -0.00021 2.10187 A35 1.90245 0.00009 0.00000 0.00010 0.00010 1.90255 A36 2.35196 -0.00004 0.00000 -0.00012 -0.00012 2.35184 A37 2.02870 -0.00004 0.00000 0.00003 0.00003 2.02873 A38 1.82951 0.00033 0.00000 0.00046 0.00046 1.82997 A39 1.88453 -0.00010 0.00000 0.00001 0.00001 1.88454 D1 -0.00530 -0.00001 0.00000 -0.00081 -0.00081 -0.00611 D2 2.96198 0.00016 0.00000 0.00085 0.00085 2.96283 D3 -2.97876 -0.00001 0.00000 -0.00009 -0.00009 -2.97885 D4 -0.01148 0.00016 0.00000 0.00157 0.00157 -0.00991 D5 0.58849 -0.00007 0.00000 0.00080 0.00080 0.58929 D6 -2.95678 0.00000 0.00000 0.00059 0.00059 -2.95619 D7 -2.72216 -0.00004 0.00000 0.00003 0.00003 -2.72214 D8 0.01576 0.00003 0.00000 -0.00018 -0.00018 0.01557 D9 -0.58621 0.00009 0.00000 0.00009 0.00009 -0.58612 D10 2.95422 0.00005 0.00000 -0.00026 -0.00026 2.95396 D11 2.73049 -0.00009 0.00000 -0.00157 -0.00157 2.72892 D12 -0.01227 -0.00013 0.00000 -0.00193 -0.00193 -0.01419 D13 0.56926 -0.00010 0.00000 0.00055 0.00055 0.56980 D14 2.72918 0.00005 0.00000 0.00055 0.00055 2.72974 D15 -1.53772 0.00004 0.00000 0.00074 0.00074 -1.53698 D16 -2.95679 -0.00007 0.00000 0.00101 0.00101 -2.95577 D17 -0.79686 0.00008 0.00000 0.00102 0.00102 -0.79584 D18 1.21942 0.00008 0.00000 0.00120 0.00120 1.22063 D19 -0.01062 -0.00004 0.00000 -0.00067 -0.00067 -0.01129 D20 2.15024 -0.00002 0.00000 -0.00058 -0.00058 2.14966 D21 -2.10232 -0.00005 0.00000 -0.00066 -0.00066 -2.10298 D22 -2.17222 0.00007 0.00000 -0.00050 -0.00050 -2.17271 D23 -0.01136 0.00009 0.00000 -0.00040 -0.00040 -0.01177 D24 2.01927 0.00006 0.00000 -0.00049 -0.00049 2.01878 D25 2.08059 0.00003 0.00000 -0.00071 -0.00071 2.07988 D26 -2.04174 0.00005 0.00000 -0.00062 -0.00062 -2.04236 D27 -0.01111 0.00002 0.00000 -0.00071 -0.00071 -0.01182 D28 -0.60018 0.00065 0.00000 -0.00030 -0.00030 -0.60048 D29 1.59633 0.00060 0.00000 -0.00053 -0.00053 1.59580 D30 -2.62781 0.00052 0.00000 -0.00050 -0.00050 -2.62830 D31 -0.55437 0.00006 0.00000 -0.00005 -0.00005 -0.55441 D32 2.97656 -0.00003 0.00000 0.00011 0.00011 2.97666 D33 -2.71387 0.00001 0.00000 -0.00015 -0.00015 -2.71402 D34 0.81705 -0.00007 0.00000 0.00001 0.00001 0.81706 D35 1.55316 0.00005 0.00000 -0.00005 -0.00005 1.55310 D36 -1.19911 -0.00004 0.00000 0.00010 0.00010 -1.19901 D37 -0.34011 0.00036 0.00000 0.00099 0.00100 -0.33911 D38 0.00697 -0.00001 0.00000 -0.00020 -0.00020 0.00677 D39 2.69011 0.00002 0.00000 0.00004 0.00004 2.69015 D40 -3.12671 0.00004 0.00000 0.00019 0.00019 -3.12652 D41 -0.44357 0.00007 0.00000 0.00043 0.00043 -0.44314 D42 -0.01263 0.00004 0.00000 0.00076 0.00076 -0.01187 D43 3.12271 0.00000 0.00000 0.00045 0.00045 3.12315 D44 0.00121 -0.00002 0.00000 -0.00041 -0.00041 0.00080 D45 2.64634 -0.00004 0.00000 -0.00199 -0.00199 2.64435 D46 -2.64918 0.00001 0.00000 -0.00060 -0.00060 -2.64978 D47 -0.00405 -0.00001 0.00000 -0.00218 -0.00218 -0.00623 D48 2.42920 -0.00032 0.00000 -0.00053 -0.00053 2.42867 D49 -1.26385 -0.00033 0.00000 -0.00026 -0.00026 -1.26411 D50 -0.00902 0.00005 0.00000 0.00089 0.00089 -0.00813 D51 3.11862 0.00010 0.00000 0.00117 0.00117 3.11979 D52 -2.68812 0.00005 0.00000 0.00240 0.00240 -2.68572 D53 0.43952 0.00011 0.00000 0.00268 0.00268 0.44220 D54 0.01338 -0.00006 0.00000 -0.00101 -0.00101 0.01237 D55 -3.11716 -0.00010 0.00000 -0.00123 -0.00123 -3.11840 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.004287 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-1.007920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098015 0.677663 -1.411761 2 6 0 -1.086722 -0.719191 -1.427427 3 6 0 0.050578 -1.373892 -0.960393 4 6 0 1.394877 -0.763308 -1.163130 5 6 0 1.382697 0.759348 -1.133594 6 6 0 0.026013 1.340281 -0.922911 7 1 0 -2.027291 1.227010 -1.626121 8 1 0 -2.008845 -1.279467 -1.644984 9 1 0 0.029955 -2.463038 -0.791901 10 1 0 2.115771 -1.155145 -0.397441 11 1 0 2.088432 1.132497 -0.344549 12 1 0 -0.014933 2.425468 -0.732931 13 1 0 1.775441 -1.108580 -2.165240 14 1 0 1.769003 1.149818 -2.116623 15 6 0 -1.512232 -1.199469 1.394480 16 6 0 -0.124805 -0.743662 1.104104 17 6 0 -0.142082 0.664884 1.119347 18 6 0 -1.540641 1.079770 1.420414 19 1 0 0.730853 -1.380139 1.342950 20 1 0 0.696494 1.316786 1.377497 21 8 0 -2.338763 -0.071575 1.569748 22 8 0 -2.052878 -2.287285 1.513497 23 8 0 -2.106022 2.151241 1.568865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396987 0.000000 3 C 2.394133 1.392913 0.000000 4 C 2.890108 2.496023 1.490320 0.000000 5 C 2.497595 2.893173 2.520963 1.522992 0.000000 6 C 1.393368 2.394607 2.714543 2.521226 1.490793 7 H 1.100584 2.170679 3.394911 3.985844 3.476968 8 H 2.171258 1.100704 2.172280 3.476193 3.990093 9 H 3.394192 2.166071 1.102294 2.211313 3.511472 10 H 3.836202 3.392180 2.151694 1.122277 2.178211 11 H 3.391056 3.831838 3.288480 2.178342 1.122450 12 H 2.165340 3.394103 3.806726 3.512965 2.211301 13 H 3.466287 2.981270 2.120661 1.126173 2.169723 14 H 2.989908 3.481860 3.264807 2.170062 1.126074 15 C 3.401498 2.893940 2.831647 3.896523 4.313785 16 C 3.049078 2.708235 2.165663 2.729500 3.088510 17 C 2.705638 3.048618 2.918740 3.100271 2.722062 18 C 2.894620 3.398897 3.771031 4.323066 3.895065 19 H 3.894577 3.378671 2.401708 2.664929 3.337001 20 H 3.377677 3.897777 3.622525 3.356981 2.662178 21 O 3.315148 3.312110 3.715723 4.678374 4.674159 22 O 4.273150 3.470074 3.373269 4.623186 5.300211 23 O 3.474427 4.272718 4.845062 5.311749 4.627289 6 7 8 9 10 6 C 0.000000 7 H 2.173336 0.000000 8 H 3.394866 2.506616 0.000000 9 H 3.805577 4.306348 2.507049 0.000000 10 H 3.297023 4.934498 4.310948 2.493353 0.000000 11 H 2.152035 4.311674 4.929136 4.167172 2.288417 12 H 1.102451 2.506726 4.305121 4.889067 4.180100 13 H 3.255887 4.495153 3.823701 2.601411 1.800863 14 H 2.121141 3.828628 4.516193 4.222784 2.896323 15 C 3.766541 3.908595 3.080806 2.958921 4.046647 16 C 2.911075 3.867444 3.375526 2.564184 2.728394 17 C 2.157600 3.377513 3.860936 3.669654 3.272774 18 C 2.830803 3.088670 3.896393 4.462353 4.654974 19 H 3.609932 4.818709 4.055098 2.494297 2.235526 20 H 2.396242 4.055710 4.816096 4.408813 3.357856 21 O 3.714681 3.463657 3.449979 4.111850 4.988670 22 O 4.839123 4.712550 3.315666 3.111903 4.723458 23 O 3.378191 3.326911 4.701917 5.605995 5.711574 11 12 13 14 15 11 H 0.000000 12 H 2.499352 0.000000 13 H 2.904360 4.212652 0.000000 14 H 1.800717 2.593127 2.258930 0.000000 15 C 4.628939 4.461833 4.846511 5.349158 0.000000 16 C 3.242990 3.664717 3.799041 4.188658 1.488971 17 C 2.708662 2.558663 4.196497 3.789315 2.329983 18 C 4.035845 2.962361 5.351840 4.844510 2.279563 19 H 3.317230 4.398650 3.670464 4.409884 2.250939 20 H 2.221913 2.487813 4.426908 3.658829 3.348179 21 O 4.971356 4.115549 5.652627 5.652864 1.409261 22 O 5.683106 5.604436 5.438610 6.292711 1.220576 23 O 4.721487 3.121878 6.295691 5.440724 3.407382 16 17 18 19 20 16 C 0.000000 17 C 1.408734 0.000000 18 C 2.330139 1.489542 0.000000 19 H 1.092840 2.234756 3.349154 0.000000 20 H 2.234887 1.093082 2.250065 2.697366 0.000000 21 O 2.360114 2.360220 1.408863 3.344595 3.343246 22 O 2.503566 3.538615 3.407068 2.932773 4.535071 23 O 3.538599 2.503673 1.220550 4.535365 2.930364 21 22 23 21 O 0.000000 22 O 2.234786 0.000000 23 O 2.234967 4.439189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847950 -0.701229 1.436518 2 6 0 0.848378 0.695757 1.437567 3 6 0 1.307531 1.355066 0.299720 4 6 0 2.405215 0.757954 -0.512438 5 6 0 2.395985 -0.764977 -0.522437 6 6 0 1.299850 -1.359461 0.294593 7 1 0 0.354096 -1.256091 2.248628 8 1 0 0.347013 1.250512 2.245298 9 1 0 1.158726 2.442177 0.194359 10 1 0 2.362746 1.147798 -1.563972 11 1 0 2.336467 -1.140422 -1.578559 12 1 0 1.150508 -2.446883 0.191587 13 1 0 3.380531 1.116883 -0.078621 14 1 0 3.371598 -1.141875 -0.105099 15 6 0 -1.463041 1.142877 -0.245382 16 6 0 -0.274799 0.701807 -1.026773 17 6 0 -0.278979 -0.706916 -1.023254 18 6 0 -1.471024 -1.136667 -0.240259 19 1 0 0.148713 1.342917 -1.803894 20 1 0 0.135999 -1.354416 -1.800020 21 8 0 -2.153850 0.006305 0.220456 22 8 0 -1.942389 2.224806 0.053717 23 8 0 -1.959861 -2.214346 0.058722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575418 0.8578685 0.6508822 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6054436569 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514971500135E-01 A.U. after 12 cycles Convg = 0.5427D-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 -0.000074554 -0.000021250 0.000006176 2 6 -0.000154603 -0.000104642 0.000251265 3 6 0.000081570 0.000038857 0.000348275 4 6 0.000114665 0.000103487 -0.000090027 5 6 -0.000056425 0.000021019 -0.000163691 6 6 0.000067041 0.000073270 -0.000143252 7 1 0.000041353 0.000168367 0.000083865 8 1 0.000095943 -0.000038408 -0.000233077 9 1 -0.000057544 -0.000002148 0.000040328 10 1 0.000039511 -0.000035587 0.000076901 11 1 0.000022708 0.000026874 -0.000028433 12 1 0.000016605 -0.000021720 0.000080531 13 1 -0.000026390 -0.000047575 0.000015248 14 1 -0.000023192 -0.000028154 -0.000018674 15 6 -0.000077547 0.000161337 -0.000207319 16 6 -0.000036900 -0.000074657 -0.000223020 17 6 -0.000096479 0.000079065 -0.000028986 18 6 0.000078978 -0.000187146 0.000194679 19 1 -0.000033184 -0.000029001 -0.000004067 20 1 -0.000002851 -0.000026045 0.000080760 21 8 0.000061031 -0.000030209 0.000079215 22 8 0.000044697 0.000005475 0.000042529 23 8 -0.000024431 -0.000031210 -0.000159227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348275 RMS 0.000103159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000501453 RMS 0.000114413 Search for a saddle point. Step number 40 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24654 0.00272 0.00593 0.01077 0.01302 Eigenvalues --- 0.01470 0.02276 0.02577 0.02875 0.02912 Eigenvalues --- 0.03725 0.03851 0.04299 0.04565 0.04874 Eigenvalues --- 0.05286 0.05735 0.06444 0.07321 0.07891 Eigenvalues --- 0.08552 0.08926 0.09443 0.09976 0.10200 Eigenvalues --- 0.10790 0.11130 0.12154 0.13621 0.14506 Eigenvalues --- 0.17394 0.18514 0.19554 0.21558 0.24683 Eigenvalues --- 0.26729 0.29242 0.31494 0.31724 0.32360 Eigenvalues --- 0.33141 0.34138 0.34944 0.35539 0.36546 Eigenvalues --- 0.37080 0.38310 0.39510 0.40536 0.41535 Eigenvalues --- 0.43581 0.46319 0.48318 0.52529 0.59469 Eigenvalues --- 0.68018 0.74877 0.88689 1.11740 1.18836 Eigenvalues --- 1.26519 2.02544 6.61934 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.26295 -0.25789 0.24401 -0.23378 -0.21113 R2 D7 D31 R16 D48 1 -0.20807 -0.19984 0.19376 0.19125 -0.17856 RFO step: Lambda0=4.181285057D-08 Lambda=-5.24607381D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280090 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63992 0.00019 0.00000 0.00064 0.00065 2.64057 R2 2.63308 -0.00001 0.00000 -0.00008 -0.00008 2.63301 R3 2.07980 0.00007 0.00000 0.00026 0.00026 2.08007 R4 2.63222 0.00014 0.00000 0.00012 0.00012 2.63234 R5 2.08003 -0.00001 0.00000 -0.00011 -0.00011 2.07992 R6 2.81630 0.00009 0.00000 0.00013 0.00013 2.81642 R7 2.08303 0.00001 0.00000 0.00002 0.00002 2.08306 R8 2.87804 0.00002 0.00000 0.00022 0.00022 2.87825 R9 2.12080 0.00000 0.00000 -0.00003 -0.00003 2.12077 R10 2.12816 -0.00001 0.00000 0.00000 0.00000 2.12816 R11 2.81719 -0.00008 0.00000 -0.00015 -0.00015 2.81704 R12 2.12112 0.00000 0.00000 -0.00006 -0.00006 2.12106 R13 2.12797 0.00000 0.00000 0.00007 0.00007 2.12804 R14 2.08333 -0.00001 0.00000 -0.00007 -0.00007 2.08326 R15 5.83674 -0.00009 0.00000 -0.00831 -0.00831 5.82843 R16 4.22453 -0.00005 0.00000 0.00019 0.00019 4.22473 R17 2.81375 -0.00005 0.00000 -0.00019 -0.00019 2.81356 R18 2.66312 -0.00015 0.00000 -0.00019 -0.00019 2.66292 R19 2.30655 -0.00002 0.00000 0.00004 0.00004 2.30659 R20 2.66212 -0.00004 0.00000 -0.00026 -0.00026 2.66187 R21 2.06517 0.00000 0.00000 -0.00025 -0.00025 2.06492 R22 2.81483 -0.00006 0.00000 -0.00020 -0.00020 2.81463 R23 2.06563 0.00000 0.00000 -0.00003 -0.00003 2.06559 R24 2.66236 -0.00010 0.00000 -0.00003 -0.00003 2.66234 R25 2.30651 -0.00004 0.00000 0.00002 0.00002 2.30653 A1 2.06340 -0.00003 0.00000 0.00038 0.00038 2.06378 A2 2.09871 0.00017 0.00000 -0.00021 -0.00021 2.09851 A3 2.10842 -0.00014 0.00000 -0.00027 -0.00027 2.10815 A4 2.06328 0.00002 0.00000 -0.00004 -0.00005 2.06324 A5 2.09950 0.00004 0.00000 0.00048 0.00047 2.09997 A6 2.10719 -0.00004 0.00000 0.00006 0.00006 2.10725 A7 2.09245 -0.00007 0.00000 -0.00066 -0.00066 2.09179 A8 2.09485 -0.00003 0.00000 0.00007 0.00007 2.09491 A9 2.02916 0.00008 0.00000 0.00088 0.00088 2.03004 A10 1.98205 -0.00002 0.00000 -0.00018 -0.00018 1.98187 A11 1.92150 -0.00018 0.00000 -0.00006 -0.00006 1.92144 A12 1.87576 0.00014 0.00000 -0.00037 -0.00037 1.87539 A13 1.91875 0.00021 0.00000 0.00069 0.00069 1.91944 A14 1.90337 -0.00013 0.00000 -0.00011 -0.00011 1.90327 A15 1.85771 -0.00001 0.00000 0.00000 0.00000 1.85771 A16 1.98189 0.00011 0.00000 0.00064 0.00064 1.98253 A17 1.91875 -0.00002 0.00000 0.00021 0.00021 1.91896 A18 1.90393 -0.00005 0.00000 -0.00077 -0.00077 1.90316 A19 1.92122 -0.00005 0.00000 -0.00020 -0.00020 1.92102 A20 1.87595 -0.00002 0.00000 -0.00035 -0.00035 1.87560 A21 1.85740 0.00001 0.00000 0.00045 0.00045 1.85785 A22 2.09351 -0.00001 0.00000 -0.00015 -0.00015 2.09336 A23 2.09278 0.00003 0.00000 0.00033 0.00033 2.09311 A24 2.02832 -0.00002 0.00000 0.00068 0.00068 2.02900 A25 1.73996 -0.00023 0.00000 -0.00125 -0.00125 1.73871 A26 1.90260 0.00007 0.00000 -0.00001 -0.00001 1.90259 A27 2.35262 -0.00007 0.00000 -0.00006 -0.00006 2.35256 A28 2.02793 0.00000 0.00000 0.00007 0.00007 2.02800 A29 1.86768 -0.00002 0.00000 0.00010 0.00010 1.86779 A30 2.10442 -0.00008 0.00000 0.00060 0.00060 2.10502 A31 2.20132 0.00006 0.00000 -0.00040 -0.00040 2.20092 A32 1.86732 -0.00007 0.00000 -0.00006 -0.00006 1.86726 A33 2.20118 0.00004 0.00000 -0.00050 -0.00050 2.20068 A34 2.10187 0.00000 0.00000 -0.00004 -0.00004 2.10183 A35 1.90255 0.00009 0.00000 0.00006 0.00006 1.90261 A36 2.35184 -0.00003 0.00000 0.00021 0.00021 2.35205 A37 2.02873 -0.00005 0.00000 -0.00024 -0.00024 2.02849 A38 1.82997 0.00033 0.00000 0.00173 0.00173 1.83171 A39 1.88454 -0.00007 0.00000 -0.00005 -0.00005 1.88449 D1 -0.00611 0.00000 0.00000 0.00101 0.00101 -0.00510 D2 2.96283 0.00013 0.00000 0.00419 0.00419 2.96702 D3 -2.97885 -0.00003 0.00000 0.00170 0.00170 -2.97715 D4 -0.00991 0.00010 0.00000 0.00488 0.00488 -0.00503 D5 0.58929 -0.00001 0.00000 -0.00161 -0.00161 0.58768 D6 -2.95619 0.00000 0.00000 0.00096 0.00096 -2.95523 D7 -2.72214 0.00005 0.00000 -0.00229 -0.00229 -2.72442 D8 0.01557 0.00006 0.00000 0.00028 0.00028 0.01585 D9 -0.58612 0.00002 0.00000 -0.00143 -0.00143 -0.58755 D10 2.95396 0.00005 0.00000 -0.00243 -0.00243 2.95153 D11 2.72892 -0.00013 0.00000 -0.00467 -0.00466 2.72425 D12 -0.01419 -0.00009 0.00000 -0.00566 -0.00566 -0.01985 D13 0.56980 0.00000 0.00000 0.00221 0.00221 0.57202 D14 2.72974 0.00011 0.00000 0.00295 0.00295 2.73268 D15 -1.53698 0.00008 0.00000 0.00272 0.00272 -1.53426 D16 -2.95577 -0.00005 0.00000 0.00302 0.00302 -2.95276 D17 -0.79584 0.00006 0.00000 0.00375 0.00375 -0.79209 D18 1.22063 0.00003 0.00000 0.00352 0.00352 1.22414 D19 -0.01129 -0.00003 0.00000 -0.00250 -0.00250 -0.01379 D20 2.14966 -0.00003 0.00000 -0.00215 -0.00215 2.14751 D21 -2.10298 -0.00005 0.00000 -0.00193 -0.00193 -2.10491 D22 -2.17271 0.00006 0.00000 -0.00283 -0.00283 -2.17555 D23 -0.01177 0.00007 0.00000 -0.00248 -0.00248 -0.01424 D24 2.01878 0.00005 0.00000 -0.00226 -0.00226 2.01652 D25 2.07988 0.00004 0.00000 -0.00317 -0.00317 2.07671 D26 -2.04236 0.00004 0.00000 -0.00281 -0.00281 -2.04517 D27 -0.01182 0.00002 0.00000 -0.00259 -0.00259 -0.01441 D28 -0.60048 0.00050 0.00000 -0.00249 -0.00249 -0.60297 D29 1.59580 0.00049 0.00000 -0.00226 -0.00227 1.59353 D30 -2.62830 0.00044 0.00000 -0.00203 -0.00203 -2.63033 D31 -0.55441 0.00000 0.00000 0.00237 0.00237 -0.55205 D32 2.97666 -0.00002 0.00000 -0.00003 -0.00003 2.97663 D33 -2.71402 -0.00002 0.00000 0.00178 0.00179 -2.71223 D34 0.81706 -0.00004 0.00000 -0.00062 -0.00062 0.81644 D35 1.55310 0.00000 0.00000 0.00155 0.00155 1.55465 D36 -1.19901 -0.00002 0.00000 -0.00085 -0.00085 -1.19986 D37 -0.33911 0.00020 0.00000 0.00463 0.00463 -0.33448 D38 0.00677 -0.00003 0.00000 -0.00058 -0.00058 0.00619 D39 2.69015 -0.00008 0.00000 -0.00015 -0.00014 2.69000 D40 -3.12652 0.00005 0.00000 -0.00032 -0.00032 -3.12684 D41 -0.44314 0.00000 0.00000 0.00011 0.00012 -0.44303 D42 -0.01187 0.00003 0.00000 0.00267 0.00267 -0.00920 D43 3.12315 -0.00004 0.00000 0.00247 0.00247 3.12562 D44 0.00080 0.00003 0.00000 -0.00162 -0.00162 -0.00082 D45 2.64435 -0.00005 0.00000 -0.00283 -0.00283 2.64152 D46 -2.64978 0.00012 0.00000 -0.00244 -0.00244 -2.65222 D47 -0.00623 0.00005 0.00000 -0.00365 -0.00365 -0.00988 D48 2.42867 -0.00021 0.00000 -0.00371 -0.00371 2.42496 D49 -1.26411 -0.00029 0.00000 -0.00296 -0.00296 -1.26707 D50 -0.00813 -0.00001 0.00000 0.00332 0.00332 -0.00481 D51 3.11979 0.00007 0.00000 0.00603 0.00603 3.12582 D52 -2.68572 0.00004 0.00000 0.00461 0.00461 -2.68111 D53 0.44220 0.00013 0.00000 0.00732 0.00732 0.44952 D54 0.01237 -0.00001 0.00000 -0.00368 -0.00368 0.00869 D55 -3.11840 -0.00008 0.00000 -0.00583 -0.00583 -3.12423 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.015008 0.001800 NO RMS Displacement 0.002801 0.001200 NO Predicted change in Energy=-2.602358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097351 0.679409 -1.410760 2 6 0 -1.087319 -0.717796 -1.426360 3 6 0 0.049417 -1.373476 -0.959143 4 6 0 1.394062 -0.764155 -1.163862 5 6 0 1.383293 0.758603 -1.133180 6 6 0 0.027444 1.341497 -0.923080 7 1 0 -2.026708 1.229438 -1.623730 8 1 0 -2.008940 -1.277630 -1.646864 9 1 0 0.027213 -2.462248 -0.788375 10 1 0 2.116042 -1.157914 -0.400204 11 1 0 2.089016 1.130707 -0.343677 12 1 0 -0.012671 2.426539 -0.732327 13 1 0 1.771883 -1.108909 -2.167187 14 1 0 1.770223 1.148653 -2.116169 15 6 0 -1.510146 -1.200593 1.395117 16 6 0 -0.123518 -0.742778 1.104591 17 6 0 -0.142751 0.665609 1.119655 18 6 0 -1.542263 1.078487 1.418516 19 1 0 0.733385 -1.377589 1.342794 20 1 0 0.694529 1.318225 1.380126 21 8 0 -2.338112 -0.073990 1.571082 22 8 0 -2.049157 -2.289255 1.514010 23 8 0 -2.110684 2.149182 1.560923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397329 0.000000 3 C 2.394446 1.392974 0.000000 4 C 2.889979 2.495658 1.490387 0.000000 5 C 2.497382 2.893032 2.520967 1.523106 0.000000 6 C 1.393326 2.395136 2.715302 2.521783 1.490715 7 H 1.100723 2.170974 3.395163 3.985921 3.477130 8 H 2.171806 1.100646 2.172322 3.475252 3.989657 9 H 3.394410 2.166176 1.102306 2.211964 3.511656 10 H 3.837040 3.392377 2.151701 1.122263 2.178810 11 H 3.390468 3.831223 3.287810 2.178570 1.122417 12 H 2.165471 3.394613 3.807284 3.513637 2.211652 13 H 3.464501 2.979401 2.120437 1.126172 2.169741 14 H 2.990113 3.482099 3.265121 2.169613 1.126109 15 C 3.402610 2.893546 2.829251 3.895289 4.313087 16 C 3.049255 2.708367 2.164875 2.729356 3.087433 17 C 2.704524 3.047657 2.918252 3.101688 2.722631 18 C 2.891714 3.395133 3.768133 4.322732 3.895170 19 H 3.894213 3.379127 2.401404 2.663854 3.334088 20 H 3.377568 3.898299 3.624032 3.361180 2.665385 21 O 3.316395 3.311137 3.713623 4.678180 4.674943 22 O 4.274714 3.469927 3.370334 4.620897 5.298940 23 O 3.466695 4.265056 4.840030 5.309919 4.625989 6 7 8 9 10 6 C 0.000000 7 H 2.173249 0.000000 8 H 3.395667 2.507238 0.000000 9 H 3.806130 4.306386 2.507238 0.000000 10 H 3.298893 4.935468 4.310913 2.493024 0.000000 11 H 2.151794 4.311319 4.928654 4.166306 2.289478 12 H 1.102411 2.506790 4.306082 4.889271 4.182108 13 H 3.255051 4.493607 3.820186 2.603175 1.800854 14 H 2.120832 3.829584 4.515437 4.223710 2.895579 15 C 3.768347 3.909645 3.083566 2.953452 4.046509 16 C 2.911777 3.867235 3.378074 2.561760 2.729904 17 C 2.158369 3.375405 3.861666 3.667827 3.276790 18 C 2.831294 3.084272 3.894307 4.457625 4.657512 19 H 3.609150 4.818191 4.058126 2.493400 2.235629 20 H 2.397978 4.054154 4.817663 4.409046 3.364750 21 O 3.717566 3.464494 3.451417 4.106772 4.990025 22 O 4.840872 4.714564 3.319055 3.105192 4.721549 23 O 3.375532 3.315870 4.695028 5.599562 5.713853 11 12 13 14 15 11 H 0.000000 12 H 2.499463 0.000000 13 H 2.905450 4.212226 0.000000 14 H 1.801022 2.593592 2.258139 0.000000 15 C 4.627345 4.463691 4.844597 5.348729 0.000000 16 C 3.240792 3.664850 3.798832 4.187728 1.488870 17 C 2.708955 2.558834 4.197388 3.789902 2.329883 18 C 4.036611 2.963617 5.350283 4.844738 2.279426 19 H 3.312622 4.397057 3.670235 4.406966 2.251109 20 H 2.225141 2.488162 4.431151 3.661960 3.347426 21 O 4.971624 4.118982 5.651351 5.654121 1.409159 22 O 5.680810 5.606426 5.435510 6.291667 1.220595 23 O 4.722528 3.120510 6.291922 5.439072 3.407218 16 17 18 19 20 16 C 0.000000 17 C 1.408599 0.000000 18 C 2.329891 1.489436 0.000000 19 H 1.092706 2.234292 3.349121 0.000000 20 H 2.234470 1.093065 2.249930 2.696352 0.000000 21 O 2.359940 2.360170 1.408848 3.344485 3.342400 22 O 2.503457 3.538519 3.407014 2.933085 4.534275 23 O 3.538432 2.503691 1.220562 4.535903 2.931279 21 22 23 21 O 0.000000 22 O 2.234760 0.000000 23 O 2.234797 4.439111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847803 -0.705888 1.433695 2 6 0 0.845345 0.691428 1.439227 3 6 0 1.303550 1.355303 0.303580 4 6 0 2.404064 0.763120 -0.508480 5 6 0 2.397139 -0.759888 -0.524253 6 6 0 1.302497 -1.359967 0.290545 7 1 0 0.353323 -1.264243 2.243214 8 1 0 0.345297 1.242973 2.249888 9 1 0 1.150554 2.442062 0.200500 10 1 0 2.363704 1.157592 -1.558355 11 1 0 2.338271 -1.131626 -1.581687 12 1 0 1.154750 -2.447177 0.183510 13 1 0 3.377623 1.121740 -0.070485 14 1 0 3.373494 -1.136085 -0.107925 15 6 0 -1.463779 1.142258 -0.245202 16 6 0 -0.274999 0.702863 -1.026528 17 6 0 -0.278469 -0.705731 -1.025159 18 6 0 -1.469399 -1.137158 -0.241594 19 1 0 0.149326 1.344933 -1.802221 20 1 0 0.135210 -1.351381 -1.804131 21 8 0 -2.154738 0.004785 0.217895 22 8 0 -1.943544 2.223602 0.055418 23 8 0 -1.954726 -2.215491 0.060777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575783 0.8584020 0.6511434 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6402058912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514992515429E-01 A.U. after 12 cycles Convg = 0.7462D-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 -0.000178808 -0.000307086 -0.000013948 2 6 -0.000027900 0.000234501 0.000045788 3 6 0.000041801 0.000146298 0.000360576 4 6 -0.000002311 0.000089137 -0.000032061 5 6 0.000025446 0.000007810 -0.000240387 6 6 -0.000034858 -0.000208599 0.000023400 7 1 0.000120695 0.000109640 0.000046042 8 1 0.000026250 0.000003533 -0.000076697 9 1 -0.000007923 -0.000002645 -0.000075714 10 1 0.000045372 0.000036513 0.000080827 11 1 0.000037776 0.000011010 -0.000026752 12 1 0.000040012 -0.000020993 0.000036575 13 1 -0.000005058 -0.000043992 0.000013567 14 1 0.000018216 0.000010413 0.000011294 15 6 -0.000102329 0.000029542 -0.000091007 16 6 -0.000022355 -0.000108289 -0.000266178 17 6 -0.000011633 0.000193839 0.000078311 18 6 -0.000044502 -0.000062933 0.000111782 19 1 0.000018441 -0.000115317 0.000056777 20 1 0.000014383 0.000023656 -0.000047552 21 8 -0.000011675 -0.000024893 -0.000007382 22 8 0.000047623 0.000009018 0.000043649 23 8 0.000013337 -0.000010162 -0.000030909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360576 RMS 0.000100779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342739 RMS 0.000084381 Search for a saddle point. Step number 41 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.24865 0.00064 0.00613 0.01263 0.01266 Eigenvalues --- 0.01478 0.02334 0.02609 0.02910 0.02948 Eigenvalues --- 0.03715 0.03846 0.04304 0.04575 0.04895 Eigenvalues --- 0.05306 0.05737 0.06451 0.07239 0.07841 Eigenvalues --- 0.08576 0.08928 0.09448 0.10027 0.10221 Eigenvalues --- 0.10845 0.11119 0.12165 0.13639 0.14531 Eigenvalues --- 0.17390 0.18503 0.19555 0.21549 0.24657 Eigenvalues --- 0.26728 0.29244 0.31493 0.31725 0.32361 Eigenvalues --- 0.33141 0.34135 0.34936 0.35538 0.36538 Eigenvalues --- 0.37081 0.38299 0.39506 0.40532 0.41531 Eigenvalues --- 0.43570 0.46314 0.48317 0.52525 0.59461 Eigenvalues --- 0.67944 0.74750 0.88643 1.10494 1.18821 Eigenvalues --- 1.25487 2.01654 6.60840 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.26256 -0.25660 0.24349 -0.22746 -0.21249 R2 R15 D7 R16 D31 1 -0.20762 0.20440 -0.19555 0.19075 0.18943 RFO step: Lambda0=5.915773600D-07 Lambda=-4.54772513D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00666388 RMS(Int)= 0.00002957 Iteration 2 RMS(Cart)= 0.00005824 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64057 -0.00026 0.00000 0.00027 0.00028 2.64084 R2 2.63301 -0.00004 0.00000 0.00043 0.00043 2.63343 R3 2.08007 -0.00004 0.00000 0.00020 0.00020 2.08026 R4 2.63234 0.00007 0.00000 -0.00021 -0.00021 2.63213 R5 2.07992 -0.00001 0.00000 0.00002 0.00002 2.07994 R6 2.81642 0.00000 0.00000 -0.00013 -0.00013 2.81629 R7 2.08306 -0.00001 0.00000 -0.00003 -0.00003 2.08303 R8 2.87825 -0.00014 0.00000 -0.00002 -0.00003 2.87822 R9 2.12077 -0.00003 0.00000 0.00027 0.00027 2.12104 R10 2.12816 0.00000 0.00000 -0.00009 -0.00009 2.12807 R11 2.81704 -0.00005 0.00000 0.00004 0.00004 2.81708 R12 2.12106 0.00001 0.00000 -0.00022 -0.00022 2.12084 R13 2.12804 0.00000 0.00000 0.00015 0.00015 2.12819 R14 2.08326 -0.00002 0.00000 0.00001 0.00001 2.08326 R15 5.82843 -0.00006 0.00000 -0.00239 -0.00239 5.82604 R16 4.22473 -0.00001 0.00000 -0.01514 -0.01514 4.20959 R17 2.81356 0.00003 0.00000 -0.00028 -0.00028 2.81328 R18 2.66292 -0.00005 0.00000 0.00024 0.00024 2.66316 R19 2.30659 -0.00002 0.00000 0.00000 0.00000 2.30659 R20 2.66187 0.00017 0.00000 0.00013 0.00013 2.66199 R21 2.06492 0.00014 0.00000 -0.00011 -0.00011 2.06481 R22 2.81463 0.00006 0.00000 0.00011 0.00011 2.81474 R23 2.06559 0.00001 0.00000 0.00012 0.00012 2.06572 R24 2.66234 -0.00001 0.00000 -0.00016 -0.00016 2.66217 R25 2.30653 -0.00002 0.00000 0.00003 0.00003 2.30656 A1 2.06378 -0.00005 0.00000 -0.00027 -0.00027 2.06350 A2 2.09851 0.00017 0.00000 -0.00023 -0.00023 2.09828 A3 2.10815 -0.00011 0.00000 0.00039 0.00039 2.10854 A4 2.06324 -0.00002 0.00000 0.00028 0.00027 2.06351 A5 2.09997 0.00001 0.00000 -0.00015 -0.00014 2.09983 A6 2.10725 0.00001 0.00000 -0.00024 -0.00024 2.10701 A7 2.09179 0.00002 0.00000 0.00160 0.00158 2.09337 A8 2.09491 -0.00003 0.00000 -0.00023 -0.00022 2.09469 A9 2.03004 -0.00001 0.00000 -0.00028 -0.00027 2.02977 A10 1.98187 -0.00001 0.00000 0.00034 0.00032 1.98219 A11 1.92144 -0.00009 0.00000 -0.00077 -0.00076 1.92068 A12 1.87539 0.00008 0.00000 0.00125 0.00126 1.87664 A13 1.91944 0.00008 0.00000 -0.00026 -0.00025 1.91919 A14 1.90327 -0.00006 0.00000 -0.00004 -0.00004 1.90323 A15 1.85771 0.00001 0.00000 -0.00054 -0.00054 1.85717 A16 1.98253 -0.00008 0.00000 -0.00007 -0.00010 1.98243 A17 1.91896 0.00000 0.00000 0.00027 0.00028 1.91923 A18 1.90316 0.00005 0.00000 -0.00039 -0.00038 1.90278 A19 1.92102 0.00002 0.00000 0.00082 0.00082 1.92184 A20 1.87560 0.00004 0.00000 -0.00124 -0.00123 1.87437 A21 1.85785 -0.00003 0.00000 0.00061 0.00061 1.85846 A22 2.09336 0.00012 0.00000 -0.00195 -0.00196 2.09140 A23 2.09311 -0.00001 0.00000 -0.00024 -0.00024 2.09287 A24 2.02900 -0.00011 0.00000 0.00077 0.00077 2.02978 A25 1.73871 -0.00018 0.00000 0.00682 0.00680 1.74550 A26 1.90259 0.00005 0.00000 -0.00007 -0.00007 1.90252 A27 2.35256 -0.00006 0.00000 0.00059 0.00059 2.35315 A28 2.02800 0.00001 0.00000 -0.00051 -0.00051 2.02749 A29 1.86779 -0.00002 0.00000 0.00012 0.00012 1.86790 A30 2.10502 -0.00012 0.00000 -0.00037 -0.00037 2.10465 A31 2.20092 0.00010 0.00000 0.00058 0.00058 2.20150 A32 1.86726 -0.00008 0.00000 -0.00009 -0.00009 1.86717 A33 2.20068 0.00005 0.00000 -0.00112 -0.00112 2.19956 A34 2.10183 0.00001 0.00000 0.00023 0.00023 2.10206 A35 1.90261 0.00006 0.00000 -0.00001 -0.00001 1.90260 A36 2.35205 -0.00004 0.00000 -0.00009 -0.00009 2.35195 A37 2.02849 -0.00002 0.00000 0.00011 0.00011 2.02859 A38 1.83171 0.00034 0.00000 -0.00255 -0.00256 1.82914 A39 1.88449 -0.00001 0.00000 0.00006 0.00006 1.88455 D1 -0.00510 0.00002 0.00000 0.00091 0.00091 -0.00419 D2 2.96702 0.00005 0.00000 0.00012 0.00013 2.96715 D3 -2.97715 0.00001 0.00000 0.00160 0.00160 -2.97556 D4 -0.00503 0.00004 0.00000 0.00082 0.00082 -0.00422 D5 0.58768 0.00005 0.00000 0.00324 0.00323 0.59091 D6 -2.95523 0.00001 0.00000 -0.00060 -0.00060 -2.95583 D7 -2.72442 0.00009 0.00000 0.00248 0.00247 -2.72195 D8 0.01585 0.00005 0.00000 -0.00136 -0.00136 0.01449 D9 -0.58755 -0.00003 0.00000 0.00281 0.00281 -0.58473 D10 2.95153 0.00003 0.00000 -0.00026 -0.00026 2.95127 D11 2.72425 -0.00006 0.00000 0.00358 0.00359 2.72784 D12 -0.01985 0.00000 0.00000 0.00052 0.00052 -0.01934 D13 0.57202 0.00001 0.00000 -0.01101 -0.01101 0.56101 D14 2.73268 0.00004 0.00000 -0.01169 -0.01169 2.72099 D15 -1.53426 0.00005 0.00000 -0.01204 -0.01204 -1.54630 D16 -2.95276 -0.00005 0.00000 -0.00806 -0.00806 -2.96082 D17 -0.79209 -0.00003 0.00000 -0.00874 -0.00874 -0.80084 D18 1.22414 -0.00002 0.00000 -0.00909 -0.00909 1.21506 D19 -0.01379 0.00000 0.00000 0.01448 0.01448 0.00069 D20 2.14751 -0.00003 0.00000 0.01571 0.01570 2.16321 D21 -2.10491 -0.00004 0.00000 0.01637 0.01638 -2.08854 D22 -2.17555 0.00007 0.00000 0.01543 0.01544 -2.16011 D23 -0.01424 0.00004 0.00000 0.01666 0.01666 0.00242 D24 2.01652 0.00003 0.00000 0.01733 0.01733 2.03385 D25 2.07671 0.00005 0.00000 0.01626 0.01626 2.09297 D26 -2.04517 0.00002 0.00000 0.01748 0.01748 -2.02769 D27 -0.01441 0.00001 0.00000 0.01815 0.01815 0.00374 D28 -0.60297 0.00031 0.00000 0.00797 0.00798 -0.59499 D29 1.59353 0.00028 0.00000 0.00768 0.00767 1.60120 D30 -2.63033 0.00026 0.00000 0.00718 0.00718 -2.62315 D31 -0.55205 -0.00006 0.00000 -0.01146 -0.01145 -0.56350 D32 2.97663 -0.00004 0.00000 -0.00756 -0.00756 2.96907 D33 -2.71223 -0.00002 0.00000 -0.01238 -0.01238 -2.72461 D34 0.81644 0.00000 0.00000 -0.00849 -0.00849 0.80796 D35 1.55465 -0.00002 0.00000 -0.01285 -0.01285 1.54181 D36 -1.19986 0.00000 0.00000 -0.00895 -0.00896 -1.20881 D37 -0.33448 0.00013 0.00000 -0.01298 -0.01297 -0.34745 D38 0.00619 -0.00002 0.00000 -0.00105 -0.00105 0.00514 D39 2.69000 -0.00005 0.00000 -0.00023 -0.00022 2.68978 D40 -3.12684 0.00004 0.00000 -0.00183 -0.00183 -3.12867 D41 -0.44303 0.00001 0.00000 -0.00101 -0.00101 -0.44404 D42 -0.00920 0.00000 0.00000 0.00065 0.00065 -0.00855 D43 3.12562 -0.00005 0.00000 0.00128 0.00128 3.12690 D44 -0.00082 0.00003 0.00000 0.00099 0.00099 0.00018 D45 2.64152 -0.00001 0.00000 -0.00086 -0.00086 2.64066 D46 -2.65222 0.00015 0.00000 0.00045 0.00044 -2.65178 D47 -0.00988 0.00011 0.00000 -0.00141 -0.00141 -0.01129 D48 2.42496 -0.00007 0.00000 0.00927 0.00927 2.43423 D49 -1.26707 -0.00016 0.00000 0.01006 0.01006 -1.25701 D50 -0.00481 -0.00003 0.00000 -0.00063 -0.00063 -0.00544 D51 3.12582 0.00001 0.00000 -0.00041 -0.00041 3.12542 D52 -2.68111 -0.00001 0.00000 0.00156 0.00156 -2.67956 D53 0.44952 0.00003 0.00000 0.00178 0.00178 0.45130 D54 0.00869 0.00002 0.00000 -0.00003 -0.00003 0.00866 D55 -3.12423 -0.00001 0.00000 -0.00021 -0.00021 -3.12443 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.023086 0.001800 NO RMS Displacement 0.006641 0.001200 NO Predicted change in Energy=-1.993368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098470 0.678512 -1.409565 2 6 0 -1.085914 -0.718777 -1.428571 3 6 0 0.051345 -1.373836 -0.962085 4 6 0 1.395843 -0.762055 -1.159811 5 6 0 1.381402 0.760794 -1.136849 6 6 0 0.025504 1.341213 -0.920177 7 1 0 -2.029189 1.227205 -1.620566 8 1 0 -2.006595 -1.279604 -1.650533 9 1 0 0.030375 -2.463029 -0.793952 10 1 0 2.112414 -1.150134 -0.387988 11 1 0 2.092508 1.138997 -0.355279 12 1 0 -0.016363 2.425813 -0.727278 13 1 0 1.783651 -1.110892 -2.157847 14 1 0 1.758612 1.146381 -2.125453 15 6 0 -1.513753 -1.199525 1.394748 16 6 0 -0.125803 -0.746144 1.104335 17 6 0 -0.140417 0.662366 1.119373 18 6 0 -1.538383 1.079715 1.419547 19 1 0 0.728731 -1.384235 1.342012 20 1 0 0.699517 1.311280 1.380821 21 8 0 -2.337863 -0.070149 1.572038 22 8 0 -2.057167 -2.286156 1.512177 23 8 0 -2.103099 2.152274 1.562798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397475 0.000000 3 C 2.394670 1.392864 0.000000 4 C 2.891229 2.496642 1.490317 0.000000 5 C 2.496179 2.891692 2.521159 1.523091 0.000000 6 C 1.393553 2.395261 2.715495 2.521703 1.490735 7 H 1.100828 2.171054 3.395237 3.987517 3.476154 8 H 2.171859 1.100657 2.172086 3.476384 3.988185 9 H 3.394488 2.165931 1.102292 2.211712 3.512248 10 H 3.833711 3.390897 2.151194 1.122404 2.178719 11 H 3.392035 3.834794 3.293765 2.178672 1.122301 12 H 2.165533 3.394731 3.807499 3.513390 2.212189 13 H 3.473977 2.986638 2.121290 1.126126 2.169666 14 H 2.982334 3.472144 3.258785 2.169376 1.126189 15 C 3.400537 2.895738 2.834533 3.896524 4.316684 16 C 3.048839 2.708907 2.166904 2.728006 3.092804 17 C 2.704377 3.048531 2.918109 3.095763 2.723263 18 C 2.891083 3.398688 3.770852 4.319131 3.893843 19 H 3.894196 3.378151 2.401629 2.662943 3.342437 20 H 3.379262 3.898921 3.622042 3.352373 2.665833 21 O 3.314596 3.315381 3.718830 4.677852 4.675625 22 O 4.271409 3.471025 3.376407 4.624466 5.303301 23 O 3.466439 4.269179 4.842532 5.305517 4.622343 6 7 8 9 10 6 C 0.000000 7 H 2.173777 0.000000 8 H 3.395810 2.507089 0.000000 9 H 3.806338 4.306148 2.506685 0.000000 10 H 3.293209 4.931922 4.310106 2.494672 0.000000 11 H 2.152325 4.312437 4.932540 4.173658 2.289451 12 H 1.102416 2.507209 4.306220 4.889520 4.175428 13 H 3.261246 4.504788 3.827767 2.600473 1.800563 14 H 2.119979 3.822156 4.504190 4.217527 2.901368 15 C 3.766104 3.904717 3.085942 2.961618 4.040999 16 C 2.911804 3.865497 3.378055 2.564289 2.720266 17 C 2.155952 3.375466 3.863450 3.668525 3.260757 18 C 2.826382 3.083007 3.900127 4.462243 4.644107 19 H 3.611107 4.816909 4.055648 2.492757 2.227617 20 H 2.397871 4.057244 4.819214 4.407130 3.344177 21 O 3.713299 3.459932 3.457959 4.114892 4.981268 22 O 4.838561 4.707289 3.319403 3.115661 4.720866 23 O 3.369561 3.315875 4.702403 5.604195 5.699299 11 12 13 14 15 11 H 0.000000 12 H 2.498322 0.000000 13 H 2.899422 4.218396 0.000000 14 H 1.801404 2.596608 2.257644 0.000000 15 C 4.640732 4.459624 4.847852 5.348220 0.000000 16 C 3.256552 3.664436 3.797485 4.190966 1.488724 17 C 2.718038 2.556415 4.193645 3.790709 2.329919 18 C 4.041892 2.955906 5.350927 4.841657 2.279508 19 H 3.332774 4.399272 3.665595 4.414519 2.250697 20 H 2.232521 2.489729 4.423171 3.666447 3.347073 21 O 4.980439 4.111696 5.655270 5.650884 1.409283 22 O 5.695513 5.602026 5.440791 6.290853 1.220597 23 O 4.723226 3.110264 6.292717 5.433951 3.407364 16 17 18 19 20 16 C 0.000000 17 C 1.408665 0.000000 18 C 2.329915 1.489495 0.000000 19 H 1.092648 2.234628 3.349160 0.000000 20 H 2.233963 1.093130 2.250182 2.695953 0.000000 21 O 2.359857 2.360139 1.408762 3.344209 3.342243 22 O 2.503626 3.538645 3.406877 2.933197 4.534105 23 O 3.538462 2.503712 1.220577 4.535958 2.931730 21 22 23 21 O 0.000000 22 O 2.234516 0.000000 23 O 2.234808 4.438957 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846425 -0.700623 1.435390 2 6 0 0.847984 0.696848 1.437949 3 6 0 1.306869 1.357266 0.300696 4 6 0 2.402327 0.760604 -0.514786 5 6 0 2.398498 -0.762477 -0.518619 6 6 0 1.299287 -1.358209 0.293248 7 1 0 0.349734 -1.255667 2.245974 8 1 0 0.349644 1.251421 2.247610 9 1 0 1.156456 2.444201 0.195830 10 1 0 2.352271 1.146557 -1.567557 11 1 0 2.349068 -1.142885 -1.573326 12 1 0 1.148901 -2.445308 0.188748 13 1 0 3.379100 1.124584 -0.088649 14 1 0 3.372034 -1.133048 -0.090593 15 6 0 -1.466199 1.140955 -0.245089 16 6 0 -0.276671 0.704156 -1.026452 17 6 0 -0.276691 -0.704508 -1.024742 18 6 0 -1.467254 -1.138551 -0.241950 19 1 0 0.146141 1.347558 -1.801788 20 1 0 0.138096 -1.348382 -1.804685 21 8 0 -2.155146 0.001833 0.217330 22 8 0 -1.948093 2.220949 0.056980 23 8 0 -1.950373 -2.218006 0.060011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575408 0.8583098 0.6510978 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6313737940 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514991388367E-01 A.U. after 13 cycles Convg = 0.5340D-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 -0.000292661 -0.000505272 0.000075669 2 6 -0.000005862 0.000451296 0.000073435 3 6 -0.000001323 0.000198827 0.000502451 4 6 0.000099647 0.000057274 -0.000009172 5 6 -0.000004979 0.000031446 -0.000301320 6 6 -0.000099483 -0.000268984 -0.000082435 7 1 0.000209249 0.000090721 0.000053403 8 1 0.000038338 0.000008446 -0.000123592 9 1 0.000000669 -0.000003099 -0.000052550 10 1 0.000064575 0.000031904 0.000026761 11 1 0.000002866 0.000002454 0.000013512 12 1 0.000076180 -0.000023234 0.000045193 13 1 -0.000080254 -0.000047837 -0.000010825 14 1 0.000096293 0.000036758 0.000054354 15 6 -0.000213107 0.000065657 -0.000194766 16 6 -0.000014651 -0.000178822 -0.000408030 17 6 0.000025803 0.000204437 0.000150553 18 6 -0.000073350 -0.000063817 0.000162417 19 1 0.000033668 -0.000107801 0.000100642 20 1 0.000006184 0.000052750 -0.000103390 21 8 -0.000003590 -0.000014165 -0.000010214 22 8 0.000113924 -0.000002392 0.000071456 23 8 0.000021862 -0.000016548 -0.000033552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505272 RMS 0.000152147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000484278 RMS 0.000116024 Search for a saddle point. Step number 42 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.25121 0.00163 0.00615 0.01174 0.01197 Eigenvalues --- 0.01446 0.02045 0.02582 0.02898 0.02953 Eigenvalues --- 0.03633 0.03848 0.04294 0.04577 0.04859 Eigenvalues --- 0.05313 0.05706 0.06439 0.07106 0.07844 Eigenvalues --- 0.08586 0.08930 0.09453 0.10001 0.10202 Eigenvalues --- 0.10855 0.11122 0.12171 0.13653 0.14524 Eigenvalues --- 0.17410 0.18506 0.19561 0.21563 0.24632 Eigenvalues --- 0.26710 0.29252 0.31491 0.31724 0.32367 Eigenvalues --- 0.33140 0.34131 0.34926 0.35539 0.36539 Eigenvalues --- 0.37081 0.38278 0.39501 0.40550 0.41531 Eigenvalues --- 0.43563 0.46318 0.48317 0.52511 0.59457 Eigenvalues --- 0.67891 0.74608 0.88599 1.09334 1.18809 Eigenvalues --- 1.24720 2.00825 6.62446 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 D13 1 -0.26286 -0.26083 0.24408 -0.23440 -0.20793 R2 D7 D31 R16 D48 1 -0.20747 -0.19991 0.19558 0.18863 -0.17940 RFO step: Lambda0=1.241912449D-06 Lambda=-5.72474050D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231819 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64084 -0.00048 0.00000 -0.00080 -0.00080 2.64004 R2 2.63343 -0.00007 0.00000 -0.00051 -0.00051 2.63293 R3 2.08026 -0.00010 0.00000 -0.00049 -0.00049 2.07977 R4 2.63213 0.00008 0.00000 -0.00003 -0.00003 2.63211 R5 2.07994 -0.00001 0.00000 0.00006 0.00006 2.08001 R6 2.81629 0.00003 0.00000 0.00016 0.00016 2.81645 R7 2.08303 0.00000 0.00000 0.00002 0.00002 2.08305 R8 2.87822 -0.00015 0.00000 -0.00011 -0.00011 2.87811 R9 2.12104 -0.00009 0.00000 -0.00013 -0.00013 2.12091 R10 2.12807 0.00000 0.00000 0.00004 0.00004 2.12810 R11 2.81708 -0.00005 0.00000 -0.00003 -0.00003 2.81705 R12 2.12084 0.00001 0.00000 0.00019 0.00019 2.12104 R13 2.12819 0.00000 0.00000 -0.00011 -0.00011 2.12807 R14 2.08326 -0.00002 0.00000 0.00001 0.00001 2.08328 R15 5.82604 -0.00011 0.00000 0.00629 0.00629 5.83233 R16 4.20959 -0.00006 0.00000 0.00766 0.00766 4.21725 R17 2.81328 0.00004 0.00000 0.00046 0.00046 2.81374 R18 2.66316 -0.00006 0.00000 -0.00021 -0.00021 2.66295 R19 2.30659 -0.00004 0.00000 -0.00004 -0.00004 2.30656 R20 2.66199 0.00021 0.00000 -0.00020 -0.00020 2.66179 R21 2.06481 0.00017 0.00000 0.00029 0.00029 2.06510 R22 2.81474 0.00009 0.00000 0.00007 0.00007 2.81481 R23 2.06572 0.00001 0.00000 -0.00014 -0.00014 2.06557 R24 2.66217 -0.00001 0.00000 0.00024 0.00024 2.66241 R25 2.30656 -0.00003 0.00000 -0.00004 -0.00004 2.30651 A1 2.06350 -0.00007 0.00000 -0.00029 -0.00029 2.06322 A2 2.09828 0.00019 0.00000 0.00093 0.00093 2.09921 A3 2.10854 -0.00012 0.00000 -0.00035 -0.00036 2.10818 A4 2.06351 0.00002 0.00000 0.00005 0.00005 2.06355 A5 2.09983 -0.00002 0.00000 -0.00021 -0.00021 2.09962 A6 2.10701 0.00001 0.00000 0.00021 0.00021 2.10722 A7 2.09337 0.00002 0.00000 -0.00035 -0.00035 2.09302 A8 2.09469 -0.00003 0.00000 0.00010 0.00010 2.09480 A9 2.02977 -0.00002 0.00000 -0.00052 -0.00052 2.02925 A10 1.98219 -0.00006 0.00000 -0.00028 -0.00028 1.98191 A11 1.92068 -0.00012 0.00000 0.00055 0.00056 1.92124 A12 1.87664 0.00011 0.00000 -0.00080 -0.00080 1.87584 A13 1.91919 0.00014 0.00000 -0.00005 -0.00005 1.91914 A14 1.90323 -0.00007 0.00000 0.00010 0.00010 1.90333 A15 1.85717 0.00000 0.00000 0.00052 0.00051 1.85768 A16 1.98243 -0.00011 0.00000 -0.00032 -0.00032 1.98210 A17 1.91923 0.00001 0.00000 -0.00020 -0.00020 1.91903 A18 1.90278 0.00006 0.00000 0.00081 0.00081 1.90359 A19 1.92184 0.00003 0.00000 -0.00029 -0.00029 1.92155 A20 1.87437 0.00006 0.00000 0.00098 0.00098 1.87535 A21 1.85846 -0.00005 0.00000 -0.00098 -0.00098 1.85749 A22 2.09140 0.00017 0.00000 0.00151 0.00151 2.09291 A23 2.09287 0.00001 0.00000 0.00046 0.00046 2.09333 A24 2.02978 -0.00018 0.00000 -0.00103 -0.00103 2.02875 A25 1.74550 -0.00031 0.00000 -0.00248 -0.00248 1.74302 A26 1.90252 0.00006 0.00000 0.00008 0.00008 1.90260 A27 2.35315 -0.00013 0.00000 -0.00071 -0.00071 2.35244 A28 2.02749 0.00007 0.00000 0.00063 0.00063 2.02811 A29 1.86790 -0.00002 0.00000 -0.00011 -0.00011 1.86780 A30 2.10465 -0.00012 0.00000 -0.00037 -0.00037 2.10428 A31 2.20150 0.00008 0.00000 0.00006 0.00006 2.20156 A32 1.86717 -0.00010 0.00000 0.00009 0.00009 1.86726 A33 2.19956 0.00009 0.00000 0.00144 0.00144 2.20100 A34 2.10206 -0.00001 0.00000 0.00013 0.00013 2.10219 A35 1.90260 0.00008 0.00000 0.00001 0.00001 1.90261 A36 2.35195 -0.00006 0.00000 -0.00006 -0.00006 2.35190 A37 2.02859 -0.00002 0.00000 0.00004 0.00004 2.02863 A38 1.82914 0.00041 0.00000 -0.00001 -0.00001 1.82914 A39 1.88455 -0.00002 0.00000 -0.00007 -0.00007 1.88447 D1 -0.00419 0.00003 0.00000 0.00021 0.00021 -0.00398 D2 2.96715 0.00008 0.00000 0.00060 0.00060 2.96775 D3 -2.97556 -0.00001 0.00000 -0.00166 -0.00166 -2.97722 D4 -0.00422 0.00004 0.00000 -0.00127 -0.00127 -0.00549 D5 0.59091 0.00006 0.00000 -0.00160 -0.00160 0.58931 D6 -2.95583 0.00001 0.00000 0.00083 0.00083 -2.95500 D7 -2.72195 0.00013 0.00000 0.00041 0.00041 -2.72154 D8 0.01449 0.00009 0.00000 0.00284 0.00284 0.01733 D9 -0.58473 -0.00005 0.00000 -0.00121 -0.00121 -0.58594 D10 2.95127 0.00004 0.00000 0.00112 0.00112 2.95239 D11 2.72784 -0.00010 0.00000 -0.00155 -0.00155 2.72629 D12 -0.01934 -0.00001 0.00000 0.00077 0.00077 -0.01856 D13 0.56101 0.00004 0.00000 0.00386 0.00387 0.56487 D14 2.72099 0.00009 0.00000 0.00402 0.00402 2.72501 D15 -1.54630 0.00008 0.00000 0.00447 0.00448 -1.54183 D16 -2.96082 -0.00005 0.00000 0.00176 0.00176 -2.95907 D17 -0.80084 0.00000 0.00000 0.00191 0.00191 -0.79893 D18 1.21506 -0.00001 0.00000 0.00237 0.00237 1.21742 D19 0.00069 -0.00004 0.00000 -0.00530 -0.00530 -0.00461 D20 2.16321 -0.00007 0.00000 -0.00607 -0.00607 2.15714 D21 -2.08854 -0.00009 0.00000 -0.00690 -0.00690 -2.09543 D22 -2.16011 0.00005 0.00000 -0.00579 -0.00578 -2.16589 D23 0.00242 0.00002 0.00000 -0.00656 -0.00656 -0.00414 D24 2.03385 0.00001 0.00000 -0.00738 -0.00738 2.02647 D25 2.09297 0.00001 0.00000 -0.00643 -0.00643 2.08653 D26 -2.02769 -0.00002 0.00000 -0.00720 -0.00721 -2.03490 D27 0.00374 -0.00004 0.00000 -0.00803 -0.00803 -0.00429 D28 -0.59499 0.00039 0.00000 -0.00159 -0.00159 -0.59658 D29 1.60120 0.00033 0.00000 -0.00159 -0.00159 1.59961 D30 -2.62315 0.00033 0.00000 -0.00120 -0.00120 -2.62435 D31 -0.56350 -0.00004 0.00000 0.00432 0.00432 -0.55918 D32 2.96907 -0.00003 0.00000 0.00167 0.00167 2.97073 D33 -2.72461 0.00001 0.00000 0.00504 0.00504 -2.71957 D34 0.80796 0.00001 0.00000 0.00239 0.00239 0.81035 D35 1.54181 0.00001 0.00000 0.00581 0.00581 1.54762 D36 -1.20881 0.00002 0.00000 0.00316 0.00316 -1.20565 D37 -0.34745 0.00009 0.00000 0.00303 0.00303 -0.34442 D38 0.00514 -0.00004 0.00000 -0.00016 -0.00016 0.00498 D39 2.68978 -0.00013 0.00000 -0.00095 -0.00095 2.68883 D40 -3.12867 0.00008 0.00000 0.00067 0.00067 -3.12800 D41 -0.44404 0.00000 0.00000 -0.00012 -0.00012 -0.44416 D42 -0.00855 0.00001 0.00000 0.00036 0.00036 -0.00819 D43 3.12690 -0.00009 0.00000 -0.00030 -0.00030 3.12660 D44 0.00018 0.00006 0.00000 -0.00010 -0.00010 0.00007 D45 2.64066 0.00000 0.00000 0.00323 0.00323 2.64390 D46 -2.65178 0.00022 0.00000 0.00090 0.00090 -2.65088 D47 -0.01129 0.00016 0.00000 0.00423 0.00423 -0.00706 D48 2.43423 -0.00011 0.00000 -0.00232 -0.00232 2.43191 D49 -1.25701 -0.00025 0.00000 -0.00336 -0.00336 -1.26037 D50 -0.00544 -0.00006 0.00000 0.00033 0.00033 -0.00511 D51 3.12542 0.00001 0.00000 -0.00013 -0.00013 3.12529 D52 -2.67956 -0.00004 0.00000 -0.00323 -0.00323 -2.68279 D53 0.45130 0.00002 0.00000 -0.00369 -0.00369 0.44761 D54 0.00866 0.00003 0.00000 -0.00043 -0.00043 0.00823 D55 -3.12443 -0.00002 0.00000 -0.00007 -0.00006 -3.12450 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.009597 0.001800 NO RMS Displacement 0.002320 0.001200 NO Predicted change in Energy=-2.241167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098539 0.678297 -1.410445 2 6 0 -1.086314 -0.718593 -1.427805 3 6 0 0.050848 -1.373419 -0.960796 4 6 0 1.395462 -0.762542 -1.161123 5 6 0 1.382015 0.760223 -1.136063 6 6 0 0.025753 1.340835 -0.922327 7 1 0 -2.028093 1.227740 -1.623259 8 1 0 -2.007229 -1.279283 -1.649307 9 1 0 0.030038 -2.462580 -0.792368 10 1 0 2.114082 -1.152019 -0.392012 11 1 0 2.090726 1.136641 -0.351314 12 1 0 -0.015251 2.425519 -0.729668 13 1 0 1.779410 -1.110377 -2.161021 14 1 0 1.763691 1.147772 -2.122113 15 6 0 -1.513293 -1.199740 1.394768 16 6 0 -0.125404 -0.745212 1.104613 17 6 0 -0.141109 0.663172 1.120374 18 6 0 -1.539444 1.079424 1.420538 19 1 0 0.729453 -1.382916 1.342881 20 1 0 0.698162 1.313865 1.379201 21 8 0 -2.338154 -0.071161 1.572774 22 8 0 -2.055100 -2.287168 1.512044 23 8 0 -2.104824 2.151534 1.564326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397051 0.000000 3 C 2.394329 1.392850 0.000000 4 C 2.891058 2.496450 1.490400 0.000000 5 C 2.497027 2.892172 2.520943 1.523030 0.000000 6 C 1.393286 2.394461 2.714642 2.521373 1.490718 7 H 1.100567 2.171028 3.395126 3.986919 3.476316 8 H 2.171381 1.100691 2.172231 3.476155 3.988732 9 H 3.394233 2.165990 1.102303 2.211447 3.511756 10 H 3.835126 3.391645 2.151620 1.122336 2.178578 11 H 3.391643 3.833315 3.291348 2.178549 1.122404 12 H 2.165583 3.394114 3.806536 3.512833 2.211497 13 H 3.470635 2.983869 2.120769 1.126144 2.169702 14 H 2.986509 3.476767 3.261732 2.169883 1.126128 15 C 3.401215 2.894949 2.832911 3.896740 4.316176 16 C 3.049408 2.708726 2.166015 2.728900 3.091808 17 C 2.705909 3.048918 2.918188 3.098215 2.724120 18 C 2.893055 3.398713 3.770440 4.321052 3.895257 19 H 3.894991 3.378614 2.401566 2.664295 3.341264 20 H 3.378492 3.898015 3.621615 3.354242 2.664719 21 O 3.316313 3.315078 3.717820 4.678899 4.676394 22 O 4.271994 3.470112 3.374150 4.623493 5.302152 23 O 3.468761 4.269407 4.842361 5.307722 4.624489 6 7 8 9 10 6 C 0.000000 7 H 2.173103 0.000000 8 H 3.395074 2.507245 0.000000 9 H 3.805637 4.306361 2.506989 0.000000 10 H 3.294946 4.933237 4.310706 2.494212 0.000000 11 H 2.152176 4.311706 4.930994 4.170774 2.289140 12 H 1.102424 2.506932 4.305725 4.888711 4.176942 13 H 3.258545 4.500340 3.824789 2.600378 1.800871 14 H 2.120658 3.825294 4.509321 4.220002 2.899148 15 C 3.767242 3.907194 3.084914 2.959764 4.043848 16 C 2.912546 3.867047 3.377954 2.563602 2.724091 17 C 2.158632 3.377420 3.863505 3.668542 3.266207 18 C 2.829698 3.086337 3.899522 4.461617 4.648970 19 H 3.611810 4.818461 4.056274 2.492819 2.231672 20 H 2.397893 4.056433 4.818238 4.407226 3.350015 21 O 3.715820 3.463800 3.457004 4.113529 4.985081 22 O 4.839267 4.710141 3.318473 3.112697 4.721871 23 O 3.373430 3.319635 4.701858 5.603722 5.704374 11 12 13 14 15 11 H 0.000000 12 H 2.497898 0.000000 13 H 2.901904 4.215701 0.000000 14 H 1.800779 2.595414 2.258539 0.000000 15 C 4.636424 4.460926 4.847011 5.349569 0.000000 16 C 3.251511 3.664731 3.798161 4.190922 1.488967 17 C 2.714981 2.558195 4.195405 3.791678 2.329941 18 C 4.039909 2.959480 5.351410 4.844146 2.279459 19 H 3.327390 4.399343 3.667972 4.413639 2.250813 20 H 2.228301 2.488385 4.424841 3.663624 3.347983 21 O 4.977537 4.114673 5.654691 5.653594 1.409174 22 O 5.690557 5.603184 5.438723 6.291984 1.220576 23 O 4.722534 3.115091 6.293294 5.437167 3.407300 16 17 18 19 20 16 C 0.000000 17 C 1.408560 0.000000 18 C 2.329939 1.489532 0.000000 19 H 1.092802 2.234695 3.349185 0.000000 20 H 2.234605 1.093055 2.250234 2.697207 0.000000 21 O 2.360039 2.360280 1.408886 3.344213 3.342901 22 O 2.503468 3.538541 3.407083 2.932579 4.534924 23 O 3.538443 2.503696 1.220553 4.535912 2.931330 21 22 23 21 O 0.000000 22 O 2.234836 0.000000 23 O 2.234925 4.439288 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847355 -0.701193 1.435762 2 6 0 0.847846 0.695857 1.437788 3 6 0 1.306191 1.356245 0.300317 4 6 0 2.403241 0.760487 -0.513835 5 6 0 2.398260 -0.762522 -0.520275 6 6 0 1.300925 -1.358385 0.294001 7 1 0 0.352835 -1.257064 2.246752 8 1 0 0.349331 1.250179 2.247561 9 1 0 1.155914 2.443211 0.195467 10 1 0 2.356385 1.148193 -1.566036 11 1 0 2.344530 -1.140897 -1.575612 12 1 0 1.151039 -2.445493 0.188788 13 1 0 3.378819 1.123100 -0.083763 14 1 0 3.373160 -1.135390 -0.097541 15 6 0 -1.465486 1.141394 -0.244687 16 6 0 -0.276446 0.703384 -1.026579 17 6 0 -0.278081 -0.705175 -1.024994 18 6 0 -1.468837 -1.138061 -0.241786 19 1 0 0.146152 1.346510 -1.802476 20 1 0 0.137800 -1.350683 -1.802895 21 8 0 -2.155645 0.003087 0.217600 22 8 0 -1.945829 2.222231 0.056758 23 8 0 -1.952997 -2.217050 0.060078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574975 0.8579928 0.6509513 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6063745804 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515016894991E-01 A.U. after 13 cycles Convg = 0.2962D-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 0.000019415 0.000062595 0.000019268 2 6 -0.000075223 -0.000198111 0.000066808 3 6 0.000064883 0.000051666 0.000294220 4 6 0.000006850 0.000091427 -0.000051219 5 6 -0.000014544 0.000014856 -0.000147726 6 6 0.000048818 0.000032212 -0.000106359 7 1 0.000010182 0.000126067 0.000078734 8 1 0.000052296 -0.000026347 -0.000089390 9 1 -0.000038834 -0.000004683 -0.000019887 10 1 0.000042649 0.000005284 0.000038983 11 1 -0.000007388 0.000000516 0.000011081 12 1 0.000011302 -0.000013914 0.000022314 13 1 -0.000024990 -0.000044733 0.000009583 14 1 0.000002351 -0.000010731 -0.000001947 15 6 -0.000046942 0.000087375 -0.000133139 16 6 -0.000021425 -0.000012460 -0.000171226 17 6 -0.000109834 0.000020398 0.000113738 18 6 0.000037057 -0.000123302 0.000119426 19 1 -0.000015155 -0.000049504 0.000006373 20 1 0.000005744 0.000003720 -0.000036797 21 8 0.000023335 -0.000004516 -0.000047454 22 8 0.000031324 0.000013560 0.000060474 23 8 -0.000001870 -0.000021373 -0.000035857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294220 RMS 0.000072781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000372239 RMS 0.000085977 Search for a saddle point. Step number 43 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.25114 0.00159 0.00611 0.01113 0.01250 Eigenvalues --- 0.01459 0.02145 0.02620 0.02934 0.02956 Eigenvalues --- 0.03472 0.03847 0.04280 0.04581 0.04854 Eigenvalues --- 0.05312 0.05681 0.06461 0.06988 0.07817 Eigenvalues --- 0.08594 0.08915 0.09458 0.09913 0.10210 Eigenvalues --- 0.10843 0.11127 0.12175 0.13657 0.14516 Eigenvalues --- 0.17423 0.18481 0.19556 0.21559 0.24603 Eigenvalues --- 0.26720 0.29255 0.31488 0.31724 0.32379 Eigenvalues --- 0.33137 0.34127 0.34916 0.35543 0.36533 Eigenvalues --- 0.37081 0.38263 0.39499 0.40552 0.41519 Eigenvalues --- 0.43525 0.46312 0.48322 0.52513 0.59456 Eigenvalues --- 0.67833 0.74455 0.88566 1.08149 1.18797 Eigenvalues --- 1.24107 1.99953 6.61522 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 R2 1 -0.26351 -0.25948 0.24634 -0.23690 -0.20793 D13 D7 D31 R16 R15 1 -0.20655 -0.19694 0.19408 0.18693 0.18304 RFO step: Lambda0=4.461096881D-09 Lambda=-1.82103229D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182995 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64004 0.00022 0.00000 0.00060 0.00060 2.64064 R2 2.63293 -0.00004 0.00000 -0.00024 -0.00024 2.63269 R3 2.07977 0.00005 0.00000 0.00022 0.00022 2.07999 R4 2.63211 0.00005 0.00000 0.00011 0.00011 2.63222 R5 2.08001 -0.00001 0.00000 -0.00011 -0.00011 2.07989 R6 2.81645 0.00002 0.00000 -0.00005 -0.00005 2.81639 R7 2.08305 0.00000 0.00000 0.00006 0.00006 2.08311 R8 2.87811 -0.00001 0.00000 -0.00007 -0.00007 2.87804 R9 2.12091 -0.00003 0.00000 -0.00013 -0.00013 2.12078 R10 2.12810 0.00000 0.00000 0.00005 0.00005 2.12816 R11 2.81705 -0.00009 0.00000 -0.00018 -0.00018 2.81686 R12 2.12104 0.00000 0.00000 0.00006 0.00006 2.12110 R13 2.12807 0.00000 0.00000 -0.00003 -0.00003 2.12804 R14 2.08328 -0.00001 0.00000 -0.00003 -0.00003 2.08325 R15 5.83233 -0.00005 0.00000 -0.00356 -0.00356 5.82877 R16 4.21725 0.00000 0.00000 0.00473 0.00473 4.22198 R17 2.81374 -0.00002 0.00000 0.00011 0.00011 2.81385 R18 2.66295 -0.00010 0.00000 -0.00006 -0.00006 2.66289 R19 2.30656 -0.00002 0.00000 -0.00001 -0.00001 2.30655 R20 2.66179 -0.00002 0.00000 -0.00009 -0.00009 2.66170 R21 2.06510 0.00006 0.00000 0.00016 0.00016 2.06526 R22 2.81481 -0.00003 0.00000 -0.00024 -0.00024 2.81457 R23 2.06557 0.00000 0.00000 -0.00008 -0.00008 2.06549 R24 2.66241 -0.00008 0.00000 -0.00006 -0.00006 2.66235 R25 2.30651 -0.00002 0.00000 0.00002 0.00002 2.30653 A1 2.06322 0.00000 0.00000 0.00035 0.00035 2.06357 A2 2.09921 0.00012 0.00000 0.00014 0.00014 2.09935 A3 2.10818 -0.00012 0.00000 -0.00059 -0.00059 2.10759 A4 2.06355 -0.00003 0.00000 -0.00054 -0.00054 2.06301 A5 2.09962 0.00005 0.00000 0.00048 0.00048 2.10010 A6 2.10722 -0.00002 0.00000 0.00016 0.00016 2.10738 A7 2.09302 -0.00004 0.00000 -0.00047 -0.00047 2.09254 A8 2.09480 -0.00003 0.00000 -0.00042 -0.00042 2.09437 A9 2.02925 0.00006 0.00000 0.00031 0.00031 2.02956 A10 1.98191 0.00003 0.00000 0.00013 0.00013 1.98204 A11 1.92124 -0.00014 0.00000 0.00002 0.00002 1.92126 A12 1.87584 0.00009 0.00000 -0.00053 -0.00053 1.87531 A13 1.91914 0.00011 0.00000 0.00021 0.00021 1.91934 A14 1.90333 -0.00010 0.00000 0.00002 0.00002 1.90335 A15 1.85768 0.00001 0.00000 0.00013 0.00013 1.85782 A16 1.98210 0.00004 0.00000 -0.00004 -0.00004 1.98206 A17 1.91903 -0.00001 0.00000 -0.00006 -0.00006 1.91897 A18 1.90359 -0.00002 0.00000 0.00003 0.00003 1.90362 A19 1.92155 -0.00003 0.00000 -0.00031 -0.00031 1.92124 A20 1.87535 0.00001 0.00000 0.00035 0.00035 1.87570 A21 1.85749 0.00001 0.00000 0.00004 0.00004 1.85753 A22 2.09291 0.00001 0.00000 0.00069 0.00069 2.09360 A23 2.09333 0.00001 0.00000 -0.00009 -0.00009 2.09324 A24 2.02875 -0.00002 0.00000 0.00015 0.00015 2.02890 A25 1.74302 -0.00018 0.00000 -0.00179 -0.00180 1.74122 A26 1.90260 0.00005 0.00000 -0.00002 -0.00002 1.90258 A27 2.35244 -0.00004 0.00000 0.00008 0.00008 2.35252 A28 2.02811 -0.00001 0.00000 -0.00006 -0.00006 2.02805 A29 1.86780 -0.00003 0.00000 -0.00010 -0.00010 1.86769 A30 2.10428 -0.00007 0.00000 0.00007 0.00007 2.10435 A31 2.20156 0.00007 0.00000 -0.00053 -0.00053 2.20103 A32 1.86726 -0.00003 0.00000 0.00012 0.00012 1.86738 A33 2.20100 0.00002 0.00000 0.00025 0.00025 2.20125 A34 2.10219 0.00000 0.00000 0.00033 0.00032 2.10252 A35 1.90261 0.00006 0.00000 0.00000 0.00000 1.90260 A36 2.35190 -0.00002 0.00000 0.00011 0.00011 2.35200 A37 2.02863 -0.00003 0.00000 -0.00010 -0.00010 2.02853 A38 1.82914 0.00034 0.00000 0.00013 0.00013 1.82926 A39 1.88447 -0.00004 0.00000 0.00001 0.00001 1.88448 D1 -0.00398 0.00001 0.00000 0.00115 0.00115 -0.00283 D2 2.96775 0.00007 0.00000 0.00182 0.00182 2.96957 D3 -2.97722 0.00001 0.00000 0.00186 0.00186 -2.97536 D4 -0.00549 0.00006 0.00000 0.00253 0.00253 -0.00296 D5 0.58931 -0.00003 0.00000 -0.00196 -0.00196 0.58735 D6 -2.95500 0.00000 0.00000 0.00021 0.00021 -2.95479 D7 -2.72154 0.00000 0.00000 -0.00260 -0.00260 -2.72414 D8 0.01733 0.00003 0.00000 -0.00043 -0.00043 0.01690 D9 -0.58594 0.00002 0.00000 -0.00167 -0.00167 -0.58762 D10 2.95239 0.00004 0.00000 -0.00008 -0.00008 2.95231 D11 2.72629 -0.00004 0.00000 -0.00238 -0.00238 2.72391 D12 -0.01856 -0.00002 0.00000 -0.00078 -0.00078 -0.01935 D13 0.56487 0.00000 0.00000 0.00323 0.00323 0.56810 D14 2.72501 0.00006 0.00000 0.00361 0.00361 2.72862 D15 -1.54183 0.00004 0.00000 0.00349 0.00349 -1.53833 D16 -2.95907 -0.00004 0.00000 0.00154 0.00154 -2.95753 D17 -0.79893 0.00002 0.00000 0.00192 0.00192 -0.79700 D18 1.21742 0.00000 0.00000 0.00180 0.00180 1.21923 D19 -0.00461 -0.00002 0.00000 -0.00379 -0.00379 -0.00840 D20 2.15714 -0.00004 0.00000 -0.00427 -0.00427 2.15287 D21 -2.09543 -0.00005 0.00000 -0.00423 -0.00423 -2.09967 D22 -2.16589 0.00006 0.00000 -0.00408 -0.00408 -2.16997 D23 -0.00414 0.00004 0.00000 -0.00456 -0.00456 -0.00870 D24 2.02647 0.00003 0.00000 -0.00452 -0.00452 2.02195 D25 2.08653 0.00004 0.00000 -0.00437 -0.00437 2.08217 D26 -2.03490 0.00002 0.00000 -0.00484 -0.00484 -2.03974 D27 -0.00429 0.00002 0.00000 -0.00481 -0.00481 -0.00910 D28 -0.59658 0.00035 0.00000 -0.00193 -0.00192 -0.59850 D29 1.59961 0.00037 0.00000 -0.00159 -0.00159 1.59802 D30 -2.62435 0.00032 0.00000 -0.00139 -0.00139 -2.62574 D31 -0.55918 0.00002 0.00000 0.00341 0.00341 -0.55578 D32 2.97073 -0.00001 0.00000 0.00138 0.00138 2.97211 D33 -2.71957 0.00002 0.00000 0.00375 0.00375 -2.71581 D34 0.81035 -0.00001 0.00000 0.00172 0.00172 0.81207 D35 1.54762 0.00002 0.00000 0.00367 0.00367 1.55128 D36 -1.20565 -0.00001 0.00000 0.00164 0.00164 -1.20401 D37 -0.34442 0.00016 0.00000 0.00404 0.00404 -0.34038 D38 0.00498 -0.00001 0.00000 0.00014 0.00014 0.00512 D39 2.68883 -0.00003 0.00000 -0.00109 -0.00109 2.68774 D40 -3.12800 0.00005 0.00000 -0.00007 -0.00007 -3.12807 D41 -0.44416 0.00002 0.00000 -0.00131 -0.00131 -0.44546 D42 -0.00819 -0.00001 0.00000 0.00007 0.00007 -0.00811 D43 3.12660 -0.00005 0.00000 0.00024 0.00024 3.12684 D44 0.00007 0.00002 0.00000 -0.00028 -0.00028 -0.00021 D45 2.64390 0.00000 0.00000 0.00123 0.00123 2.64512 D46 -2.65088 0.00010 0.00000 0.00082 0.00082 -2.65006 D47 -0.00706 0.00008 0.00000 0.00234 0.00234 -0.00473 D48 2.43191 -0.00015 0.00000 -0.00266 -0.00266 2.42925 D49 -1.26037 -0.00022 0.00000 -0.00398 -0.00398 -1.26435 D50 -0.00511 -0.00003 0.00000 0.00034 0.00034 -0.00477 D51 3.12529 0.00002 0.00000 0.00091 0.00091 3.12620 D52 -2.68279 -0.00002 0.00000 -0.00105 -0.00105 -2.68384 D53 0.44761 0.00003 0.00000 -0.00048 -0.00048 0.44713 D54 0.00823 0.00003 0.00000 -0.00025 -0.00025 0.00798 D55 -3.12450 -0.00001 0.00000 -0.00071 -0.00071 -3.12520 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006655 0.001800 NO RMS Displacement 0.001832 0.001200 NO Predicted change in Energy=-9.085715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098042 0.678754 -1.410145 2 6 0 -1.086650 -0.718468 -1.426870 3 6 0 0.050432 -1.373126 -0.959258 4 6 0 1.394994 -0.763010 -1.162033 5 6 0 1.382842 0.759706 -1.135694 6 6 0 0.026817 1.341231 -0.923621 7 1 0 -2.027669 1.228825 -1.621607 8 1 0 -2.007416 -1.279125 -1.648782 9 1 0 0.029024 -2.462204 -0.790171 10 1 0 2.115119 -1.153890 -0.395141 11 1 0 2.090300 1.134772 -0.349124 12 1 0 -0.013860 2.425992 -0.731425 13 1 0 1.775888 -1.110362 -2.163298 14 1 0 1.766846 1.147788 -2.120609 15 6 0 -1.512425 -1.200210 1.394276 16 6 0 -0.124857 -0.744276 1.104483 17 6 0 -0.142009 0.664037 1.120787 18 6 0 -1.540731 1.078879 1.420474 19 1 0 0.730732 -1.380791 1.343690 20 1 0 0.696671 1.315700 1.378897 21 8 0 -2.338352 -0.072469 1.572382 22 8 0 -2.053344 -2.288130 1.511029 23 8 0 -2.107424 2.150389 1.563658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397369 0.000000 3 C 2.394265 1.392908 0.000000 4 C 2.890583 2.496134 1.490371 0.000000 5 C 2.497331 2.892779 2.520995 1.522992 0.000000 6 C 1.393158 2.394876 2.714694 2.521226 1.490621 7 H 1.100682 2.171494 3.395196 3.986633 3.476747 8 H 2.171912 1.100633 2.172331 3.475586 3.989228 9 H 3.394152 2.165809 1.102334 2.211655 3.511824 10 H 3.835781 3.391958 2.151563 1.122269 2.178645 11 H 3.391053 3.832629 3.289814 2.178496 1.122436 12 H 2.165398 3.394429 3.806486 3.512837 2.211497 13 H 3.468090 2.981616 2.120367 1.126173 2.169703 14 H 2.988701 3.479458 3.263406 2.169860 1.126111 15 C 3.401029 2.893480 2.830467 3.896017 4.315621 16 C 3.048845 2.708036 2.164533 2.728991 3.090875 17 C 2.705519 3.048642 2.917816 3.100017 2.725074 18 C 2.892832 3.397648 3.769251 4.322080 3.896555 19 H 3.894836 3.378986 2.401340 2.664872 3.339808 20 H 3.377196 3.897487 3.621378 3.356339 2.665169 21 O 3.316349 3.313545 3.715803 4.678861 4.676908 22 O 4.271799 3.468369 3.371265 4.621936 5.301115 23 O 3.468150 4.267970 4.841136 5.308880 4.626278 6 7 8 9 10 6 C 0.000000 7 H 2.172725 0.000000 8 H 3.395620 2.508179 0.000000 9 H 3.805777 4.306387 2.506787 0.000000 10 H 3.296350 4.933988 4.310753 2.493897 0.000000 11 H 2.151891 4.311117 4.930243 4.169127 2.289259 12 H 1.102406 2.506204 4.306240 4.888737 4.178659 13 H 3.256741 4.498030 3.821858 2.600863 1.800930 14 H 2.120826 3.828043 4.511938 4.221627 2.897629 15 C 3.768400 3.906563 3.084064 2.956435 4.045149 16 C 2.912997 3.865926 3.377952 2.562161 2.726563 17 C 2.160254 3.375711 3.863436 3.668024 3.270706 18 C 2.832105 3.084452 3.898501 4.459860 4.652629 19 H 3.611870 4.817868 4.057423 2.493033 2.234176 20 H 2.398114 4.053715 4.817889 4.407173 3.355306 21 O 3.717876 3.462867 3.455638 4.110591 4.987386 22 O 4.840130 4.709887 3.317320 3.108390 4.721871 23 O 3.375837 3.316858 4.700142 5.601869 5.708328 11 12 13 14 15 11 H 0.000000 12 H 2.498178 0.000000 13 H 2.903568 4.214173 0.000000 14 H 1.800820 2.595101 2.258572 0.000000 15 C 4.633704 4.462470 4.845349 5.349872 0.000000 16 C 3.248187 3.665171 3.798058 4.190426 1.489026 17 C 2.713933 2.559609 4.196670 3.792676 2.329861 18 C 4.039677 2.962553 5.351277 4.846038 2.279415 19 H 3.322966 4.399104 3.669393 4.412325 2.250982 20 H 2.227329 2.488185 4.426921 3.663334 3.348155 21 O 4.976201 4.117414 5.653273 5.655074 1.409140 22 O 5.687373 5.604555 5.436068 6.291914 1.220571 23 O 4.723462 3.118713 6.293076 5.439577 3.407231 16 17 18 19 20 16 C 0.000000 17 C 1.408512 0.000000 18 C 2.329902 1.489406 0.000000 19 H 1.092888 2.234432 3.348943 0.000000 20 H 2.234662 1.093010 2.250285 2.696936 0.000000 21 O 2.360045 2.360148 1.408856 3.344141 3.343025 22 O 2.503562 3.538471 3.407010 2.932976 4.535155 23 O 3.538431 2.503644 1.220563 4.535719 2.931517 21 22 23 21 O 0.000000 22 O 2.234759 0.000000 23 O 2.234838 4.439160 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847088 -0.702578 1.434934 2 6 0 0.846444 0.694787 1.437872 3 6 0 1.304592 1.355653 0.300528 4 6 0 2.403608 0.761202 -0.511875 5 6 0 2.398730 -0.761754 -0.520972 6 6 0 1.302562 -1.359031 0.293661 7 1 0 0.351368 -1.259571 2.244577 8 1 0 0.348055 1.248604 2.247988 9 1 0 1.153386 2.442572 0.196193 10 1 0 2.359645 1.150925 -1.563385 11 1 0 2.343135 -1.138234 -1.576924 12 1 0 1.153338 -2.446158 0.187902 13 1 0 3.377867 1.123145 -0.078190 14 1 0 3.374373 -1.135313 -0.100614 15 6 0 -1.464579 1.141717 -0.244879 16 6 0 -0.275748 0.702802 -1.026693 17 6 0 -0.278695 -0.705706 -1.025236 18 6 0 -1.469602 -1.137690 -0.241999 19 1 0 0.146898 1.345191 -1.803295 20 1 0 0.137562 -1.351728 -1.802447 21 8 0 -2.155629 0.003937 0.217272 22 8 0 -1.944092 2.222864 0.056758 23 8 0 -1.954281 -2.216283 0.060490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576429 0.8580715 0.6509629 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6152264389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515024973654E-01 A.U. after 12 cycles Convg = 0.8179D-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 -0.000048721 -0.000130306 -0.000010579 2 6 0.000007016 0.000158492 0.000063592 3 6 -0.000019284 -0.000001437 0.000146343 4 6 0.000022791 0.000043626 -0.000060998 5 6 -0.000009039 0.000012679 -0.000106771 6 6 -0.000064304 -0.000017509 -0.000081772 7 1 0.000059996 0.000046297 0.000030176 8 1 0.000015534 0.000004308 -0.000035317 9 1 -0.000001237 -0.000001961 -0.000021113 10 1 0.000064125 0.000017911 0.000068463 11 1 0.000010115 0.000004629 -0.000007645 12 1 0.000027835 -0.000008846 0.000024274 13 1 0.000004058 -0.000035552 0.000017097 14 1 -0.000009274 -0.000006298 -0.000002768 15 6 -0.000069685 0.000069526 -0.000107858 16 6 0.000015991 -0.000010986 -0.000012986 17 6 -0.000023754 0.000003761 0.000086588 18 6 0.000018565 -0.000052239 0.000043513 19 1 -0.000045986 -0.000051198 -0.000038435 20 1 -0.000000655 0.000010530 -0.000016360 21 8 -0.000009499 -0.000033226 -0.000031083 22 8 0.000043555 -0.000006547 0.000064558 23 8 0.000011857 -0.000015655 -0.000010919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158492 RMS 0.000049742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270952 RMS 0.000054188 Search for a saddle point. Step number 44 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.25140 0.00174 0.00627 0.01063 0.01307 Eigenvalues --- 0.01487 0.02089 0.02615 0.02945 0.02986 Eigenvalues --- 0.03357 0.03840 0.04275 0.04579 0.04846 Eigenvalues --- 0.05315 0.05620 0.06457 0.06777 0.07756 Eigenvalues --- 0.08596 0.08902 0.09461 0.09888 0.10250 Eigenvalues --- 0.10836 0.11127 0.12182 0.13660 0.14502 Eigenvalues --- 0.17419 0.18462 0.19560 0.21557 0.24580 Eigenvalues --- 0.26730 0.29257 0.31485 0.31724 0.32392 Eigenvalues --- 0.33132 0.34123 0.34901 0.35548 0.36527 Eigenvalues --- 0.37081 0.38219 0.39497 0.40556 0.41512 Eigenvalues --- 0.43481 0.46306 0.48332 0.52511 0.59436 Eigenvalues --- 0.67729 0.74169 0.88492 1.06201 1.18779 Eigenvalues --- 1.23331 1.98756 6.59958 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 R2 1 -0.26366 -0.25659 0.24710 -0.23620 -0.20819 D13 R15 D31 D7 R16 1 -0.20476 0.19461 0.19437 -0.19332 0.19097 RFO step: Lambda0=1.263087690D-10 Lambda=-1.26010969D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170003 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64064 -0.00010 0.00000 -0.00035 -0.00035 2.64029 R2 2.63269 -0.00008 0.00000 -0.00001 -0.00001 2.63268 R3 2.07999 -0.00003 0.00000 -0.00015 -0.00015 2.07984 R4 2.63222 0.00006 0.00000 0.00002 0.00002 2.63223 R5 2.07989 -0.00001 0.00000 0.00003 0.00003 2.07992 R6 2.81639 0.00004 0.00000 0.00008 0.00008 2.81647 R7 2.08311 0.00000 0.00000 0.00000 0.00000 2.08311 R8 2.87804 0.00000 0.00000 -0.00003 -0.00003 2.87800 R9 2.12078 0.00006 0.00000 0.00008 0.00008 2.12086 R10 2.12816 0.00000 0.00000 -0.00005 -0.00005 2.12810 R11 2.81686 -0.00003 0.00000 -0.00001 -0.00001 2.81685 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R14 2.08325 -0.00001 0.00000 -0.00001 -0.00001 2.08323 R15 5.82877 0.00000 0.00000 -0.00374 -0.00374 5.82503 R16 4.22198 0.00003 0.00000 -0.00383 -0.00383 4.21815 R17 2.81385 0.00000 0.00000 0.00008 0.00008 2.81393 R18 2.66289 -0.00006 0.00000 -0.00005 -0.00005 2.66284 R19 2.30655 -0.00001 0.00000 0.00000 0.00000 2.30654 R20 2.66170 -0.00002 0.00000 0.00001 0.00001 2.66172 R21 2.06526 -0.00001 0.00000 0.00003 0.00003 2.06529 R22 2.81457 -0.00001 0.00000 0.00005 0.00005 2.81462 R23 2.06549 0.00000 0.00000 -0.00003 -0.00003 2.06546 R24 2.66235 -0.00001 0.00000 0.00009 0.00009 2.66244 R25 2.30653 -0.00002 0.00000 0.00000 0.00000 2.30653 A1 2.06357 -0.00001 0.00000 -0.00012 -0.00012 2.06345 A2 2.09935 0.00008 0.00000 0.00025 0.00025 2.09961 A3 2.10759 -0.00007 0.00000 -0.00018 -0.00018 2.10741 A4 2.06301 0.00004 0.00000 0.00017 0.00017 2.06319 A5 2.10010 -0.00002 0.00000 -0.00003 -0.00003 2.10007 A6 2.10738 -0.00002 0.00000 -0.00002 -0.00002 2.10736 A7 2.09254 -0.00003 0.00000 0.00033 0.00033 2.09287 A8 2.09437 0.00001 0.00000 0.00005 0.00005 2.09442 A9 2.02956 0.00002 0.00000 -0.00026 -0.00026 2.02930 A10 1.98204 -0.00004 0.00000 -0.00007 -0.00007 1.98197 A11 1.92126 -0.00006 0.00000 -0.00032 -0.00032 1.92094 A12 1.87531 0.00008 0.00000 0.00016 0.00016 1.87548 A13 1.91934 0.00008 0.00000 0.00001 0.00001 1.91936 A14 1.90335 -0.00006 0.00000 0.00007 0.00007 1.90342 A15 1.85782 -0.00001 0.00000 0.00017 0.00017 1.85799 A16 1.98206 0.00003 0.00000 0.00000 0.00000 1.98206 A17 1.91897 -0.00001 0.00000 0.00004 0.00004 1.91902 A18 1.90362 -0.00001 0.00000 0.00006 0.00006 1.90368 A19 1.92124 -0.00002 0.00000 0.00011 0.00011 1.92135 A20 1.87570 0.00000 0.00000 -0.00011 -0.00011 1.87558 A21 1.85753 0.00000 0.00000 -0.00011 -0.00011 1.85742 A22 2.09360 0.00002 0.00000 -0.00021 -0.00021 2.09339 A23 2.09324 0.00002 0.00000 0.00032 0.00032 2.09357 A24 2.02890 -0.00004 0.00000 -0.00004 -0.00004 2.02886 A25 1.74122 -0.00006 0.00000 0.00195 0.00195 1.74317 A26 1.90258 0.00004 0.00000 0.00004 0.00004 1.90262 A27 2.35252 -0.00005 0.00000 -0.00016 -0.00016 2.35236 A28 2.02805 0.00001 0.00000 0.00012 0.00012 2.02817 A29 1.86769 -0.00001 0.00000 -0.00002 -0.00002 1.86767 A30 2.10435 -0.00005 0.00000 -0.00023 -0.00023 2.10412 A31 2.20103 0.00005 0.00000 0.00009 0.00009 2.20112 A32 1.86738 -0.00003 0.00000 0.00001 0.00001 1.86739 A33 2.20125 0.00002 0.00000 0.00007 0.00007 2.20132 A34 2.10252 0.00000 0.00000 0.00025 0.00025 2.10276 A35 1.90260 0.00004 0.00000 -0.00001 -0.00001 1.90259 A36 2.35200 -0.00003 0.00000 0.00000 0.00000 2.35201 A37 2.02853 -0.00001 0.00000 0.00001 0.00001 2.02855 A38 1.82926 0.00016 0.00000 -0.00101 -0.00101 1.82825 A39 1.88448 -0.00004 0.00000 0.00000 0.00000 1.88448 D1 -0.00283 0.00000 0.00000 0.00126 0.00126 -0.00157 D2 2.96957 0.00003 0.00000 0.00206 0.00206 2.97162 D3 -2.97536 0.00001 0.00000 0.00159 0.00159 -2.97377 D4 -0.00296 0.00003 0.00000 0.00238 0.00238 -0.00058 D5 0.58735 -0.00001 0.00000 -0.00006 -0.00006 0.58729 D6 -2.95479 0.00000 0.00000 0.00013 0.00013 -2.95467 D7 -2.72414 0.00000 0.00000 -0.00035 -0.00035 -2.72449 D8 0.01690 0.00001 0.00000 -0.00016 -0.00016 0.01674 D9 -0.58762 0.00001 0.00000 0.00005 0.00006 -0.58756 D10 2.95231 0.00002 0.00000 -0.00023 -0.00023 2.95209 D11 2.72391 -0.00001 0.00000 -0.00074 -0.00074 2.72316 D12 -0.01935 -0.00001 0.00000 -0.00103 -0.00103 -0.02037 D13 0.56810 -0.00003 0.00000 -0.00270 -0.00270 0.56540 D14 2.72862 0.00000 0.00000 -0.00298 -0.00298 2.72564 D15 -1.53833 0.00001 0.00000 -0.00286 -0.00286 -1.54119 D16 -2.95753 -0.00004 0.00000 -0.00237 -0.00237 -2.95989 D17 -0.79700 0.00000 0.00000 -0.00265 -0.00265 -0.79965 D18 1.21923 0.00001 0.00000 -0.00252 -0.00252 1.21670 D19 -0.00840 -0.00001 0.00000 0.00362 0.00362 -0.00478 D20 2.15287 -0.00001 0.00000 0.00379 0.00379 2.15667 D21 -2.09967 -0.00002 0.00000 0.00372 0.00372 -2.09594 D22 -2.16997 0.00003 0.00000 0.00408 0.00408 -2.16589 D23 -0.00870 0.00003 0.00000 0.00425 0.00425 -0.00444 D24 2.02195 0.00002 0.00000 0.00418 0.00418 2.02613 D25 2.08217 0.00003 0.00000 0.00383 0.00383 2.08600 D26 -2.03974 0.00002 0.00000 0.00401 0.00400 -2.03574 D27 -0.00910 0.00001 0.00000 0.00394 0.00394 -0.00516 D28 -0.59850 0.00027 0.00000 0.00243 0.00243 -0.59607 D29 1.59802 0.00024 0.00000 0.00212 0.00212 1.60014 D30 -2.62574 0.00021 0.00000 0.00231 0.00231 -2.62343 D31 -0.55578 0.00000 0.00000 -0.00255 -0.00255 -0.55832 D32 2.97211 -0.00001 0.00000 -0.00281 -0.00281 2.96930 D33 -2.71581 0.00000 0.00000 -0.00269 -0.00269 -2.71850 D34 0.81207 -0.00001 0.00000 -0.00295 -0.00295 0.80912 D35 1.55128 0.00001 0.00000 -0.00255 -0.00255 1.54873 D36 -1.20401 -0.00001 0.00000 -0.00281 -0.00281 -1.20683 D37 -0.34038 0.00013 0.00000 -0.00314 -0.00314 -0.34353 D38 0.00512 0.00001 0.00000 -0.00058 -0.00058 0.00454 D39 2.68774 0.00001 0.00000 -0.00086 -0.00086 2.68687 D40 -3.12807 0.00004 0.00000 -0.00042 -0.00042 -3.12849 D41 -0.44546 0.00005 0.00000 -0.00070 -0.00070 -0.44616 D42 -0.00811 -0.00001 0.00000 0.00112 0.00112 -0.00699 D43 3.12684 -0.00004 0.00000 0.00099 0.00099 3.12783 D44 -0.00021 0.00000 0.00000 -0.00017 -0.00017 -0.00037 D45 2.64512 0.00000 0.00000 0.00057 0.00057 2.64569 D46 -2.65006 0.00003 0.00000 0.00025 0.00025 -2.64981 D47 -0.00473 0.00002 0.00000 0.00098 0.00098 -0.00374 D48 2.42925 -0.00009 0.00000 0.00217 0.00217 2.43142 D49 -1.26435 -0.00011 0.00000 0.00177 0.00177 -1.26257 D50 -0.00477 0.00000 0.00000 0.00086 0.00086 -0.00391 D51 3.12620 0.00001 0.00000 0.00126 0.00126 3.12746 D52 -2.68384 -0.00001 0.00000 0.00023 0.00023 -2.68361 D53 0.44713 0.00000 0.00000 0.00063 0.00063 0.44777 D54 0.00798 0.00001 0.00000 -0.00123 -0.00123 0.00676 D55 -3.12520 0.00000 0.00000 -0.00154 -0.00154 -3.12675 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006487 0.001800 NO RMS Displacement 0.001699 0.001200 NO Predicted change in Energy=-6.300538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098477 0.678696 -1.409360 2 6 0 -1.086376 -0.718321 -1.427074 3 6 0 0.050746 -1.372958 -0.959501 4 6 0 1.395423 -0.762556 -1.160957 5 6 0 1.382458 0.760175 -1.137031 6 6 0 0.026517 1.341268 -0.923292 7 1 0 -2.028437 1.228631 -1.619297 8 1 0 -2.006625 -1.279247 -1.650514 9 1 0 0.029626 -2.462142 -0.791054 10 1 0 2.114103 -1.151900 -0.391874 11 1 0 2.091329 1.136947 -0.352557 12 1 0 -0.014140 2.425833 -0.730030 13 1 0 1.778391 -1.111351 -2.160896 14 1 0 1.764248 1.146966 -2.123327 15 6 0 -1.513263 -1.200138 1.393956 16 6 0 -0.125301 -0.745121 1.104402 17 6 0 -0.141461 0.663206 1.121096 18 6 0 -1.539988 1.078978 1.420549 19 1 0 0.729674 -1.382400 1.343844 20 1 0 0.697745 1.314261 1.378964 21 8 0 -2.338251 -0.071904 1.573059 22 8 0 -2.054885 -2.287785 1.509973 23 8 0 -2.106171 2.150878 1.562817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397182 0.000000 3 C 2.394237 1.392918 0.000000 4 C 2.891098 2.496418 1.490414 0.000000 5 C 2.497166 2.892269 2.520958 1.522974 0.000000 6 C 1.393153 2.394627 2.714576 2.521203 1.490614 7 H 1.100603 2.171417 3.395084 3.987194 3.476526 8 H 2.171734 1.100646 2.172339 3.475712 3.988583 9 H 3.394080 2.165847 1.102335 2.211521 3.511863 10 H 3.834975 3.391563 2.151398 1.122309 2.178668 11 H 3.391414 3.833330 3.291199 2.178511 1.122433 12 H 2.165586 3.394299 3.806268 3.512604 2.211459 13 H 3.470654 2.983263 2.120507 1.126144 2.169717 14 H 2.987343 3.477085 3.261993 2.169899 1.126122 15 C 3.400095 2.893543 2.831033 3.896090 4.316703 16 C 3.048495 2.707906 2.164455 2.728508 3.092455 17 C 2.705426 3.048714 2.917497 3.098802 2.725962 18 C 2.891979 3.397794 3.769225 4.321118 3.896606 19 H 3.894917 3.378909 2.401339 2.664856 3.342379 20 H 3.377145 3.897221 3.620521 3.354269 2.665722 21 O 3.315911 3.314491 3.716707 4.678907 4.677673 22 O 4.270507 3.468065 3.371779 4.622209 5.302077 23 O 3.466498 4.267521 4.840640 5.307373 4.625340 6 7 8 9 10 6 C 0.000000 7 H 2.172544 0.000000 8 H 3.395530 2.508167 0.000000 9 H 3.805710 4.306206 2.506836 0.000000 10 H 3.294891 4.932964 4.310545 2.494219 0.000000 11 H 2.151960 4.311091 4.931118 4.170893 2.289299 12 H 1.102398 2.506287 4.306379 4.888552 4.176595 13 H 3.258231 4.501198 3.822960 2.599863 1.801052 14 H 2.120742 3.826901 4.508829 4.220133 2.899158 15 C 3.768197 3.904358 3.085200 2.957605 4.043427 16 C 2.913351 3.864732 3.378495 2.562209 2.723829 17 C 2.160441 3.374927 3.864426 3.667887 3.266689 18 C 2.831311 3.082472 3.900052 4.460315 4.649094 19 H 3.612852 4.817142 4.057604 2.492730 2.232150 20 H 2.398262 4.053266 4.818469 4.406425 3.350207 21 O 3.717655 3.460999 3.458190 4.112070 4.985059 22 O 4.839736 4.707251 3.317855 3.109713 4.720987 23 O 3.374102 3.313975 4.701188 5.601990 5.704373 11 12 13 14 15 11 H 0.000000 12 H 2.497341 0.000000 13 H 2.902217 4.215710 0.000000 14 H 1.800753 2.596043 2.258673 0.000000 15 C 4.637388 4.461653 4.845600 5.349977 0.000000 16 C 3.252440 3.665030 3.797412 4.191494 1.489067 17 C 2.716880 2.559244 4.195993 3.793683 2.329881 18 C 4.041501 2.960949 5.351255 4.845787 2.279428 19 H 3.328513 4.399642 3.668308 4.414670 2.250888 20 H 2.229728 2.488018 4.425155 3.664896 3.348280 21 O 4.979006 4.116358 5.654168 5.655034 1.409112 22 O 5.691125 5.603610 5.436293 6.291594 1.220569 23 O 4.723952 3.115982 6.292694 5.438349 3.407251 16 17 18 19 20 16 C 0.000000 17 C 1.408519 0.000000 18 C 2.329941 1.489435 0.000000 19 H 1.092904 2.234501 3.348974 0.000000 20 H 2.234691 1.092993 2.250452 2.697078 0.000000 21 O 2.360087 2.360200 1.408905 3.343965 3.343112 22 O 2.503516 3.538469 3.407082 2.932761 4.535291 23 O 3.538474 2.503671 1.220562 4.535859 2.931838 21 22 23 21 O 0.000000 22 O 2.234817 0.000000 23 O 2.234888 4.439274 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846229 -0.701773 1.434930 2 6 0 0.846389 0.695406 1.437644 3 6 0 1.304527 1.356044 0.300153 4 6 0 2.402952 0.761367 -0.512962 5 6 0 2.399655 -0.761590 -0.519329 6 6 0 1.302438 -1.358524 0.294129 7 1 0 0.349260 -1.258551 2.243848 8 1 0 0.349196 1.249612 2.248247 9 1 0 1.153676 2.443004 0.195722 10 1 0 2.356443 1.149188 -1.565107 11 1 0 2.346794 -1.140070 -1.574703 12 1 0 1.152792 -2.445542 0.187913 13 1 0 3.377555 1.125166 -0.081685 14 1 0 3.374762 -1.133458 -0.096208 15 6 0 -1.465279 1.141235 -0.244622 16 6 0 -0.276142 0.703346 -1.026624 17 6 0 -0.278264 -0.705171 -1.025727 18 6 0 -1.468815 -1.138189 -0.242465 19 1 0 0.145794 1.346380 -1.803101 20 1 0 0.138797 -1.350689 -1.802902 21 8 0 -2.156094 0.002899 0.216422 22 8 0 -1.945104 2.222062 0.057656 23 8 0 -1.952203 -2.217205 0.060574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576697 0.8581534 0.6509999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6208620128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515032955062E-01 A.U. after 11 cycles Convg = 0.2221D-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 0.000009701 0.000046563 0.000019600 2 6 -0.000013120 -0.000055810 -0.000013067 3 6 0.000010567 -0.000003899 0.000153712 4 6 -0.000018222 0.000039460 -0.000034531 5 6 0.000001679 0.000027992 -0.000090316 6 6 -0.000015202 0.000007735 -0.000032075 7 1 0.000008147 0.000062761 -0.000013903 8 1 0.000008664 -0.000004276 0.000012568 9 1 -0.000016027 -0.000004342 -0.000026008 10 1 0.000080241 0.000023722 0.000032199 11 1 -0.000006751 -0.000004200 0.000008798 12 1 0.000007645 -0.000003729 0.000000601 13 1 0.000006121 -0.000034984 0.000016999 14 1 -0.000011633 -0.000009329 -0.000005964 15 6 -0.000032677 0.000066054 -0.000078963 16 6 0.000001750 0.000006393 -0.000002632 17 6 -0.000056613 -0.000014044 0.000049525 18 6 0.000046105 -0.000086301 0.000059531 19 1 -0.000048805 -0.000042442 -0.000040414 20 1 -0.000002373 0.000008493 -0.000014332 21 8 0.000000188 -0.000005184 -0.000082244 22 8 0.000027693 0.000000889 0.000069713 23 8 0.000012921 -0.000021521 0.000011204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153712 RMS 0.000039678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239089 RMS 0.000048949 Search for a saddle point. Step number 45 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.25255 0.00144 0.00618 0.01032 0.01320 Eigenvalues --- 0.01485 0.02014 0.02557 0.02938 0.03031 Eigenvalues --- 0.03388 0.03839 0.04281 0.04567 0.04796 Eigenvalues --- 0.05323 0.05560 0.06417 0.06588 0.07735 Eigenvalues --- 0.08599 0.08898 0.09463 0.09935 0.10266 Eigenvalues --- 0.10838 0.11130 0.12189 0.13668 0.14494 Eigenvalues --- 0.17435 0.18479 0.19560 0.21556 0.24570 Eigenvalues --- 0.26736 0.29261 0.31485 0.31725 0.32400 Eigenvalues --- 0.33131 0.34119 0.34892 0.35550 0.36525 Eigenvalues --- 0.37081 0.38183 0.39492 0.40562 0.41509 Eigenvalues --- 0.43450 0.46309 0.48325 0.52493 0.59375 Eigenvalues --- 0.67633 0.73865 0.88426 1.04492 1.18764 Eigenvalues --- 1.22815 1.97861 6.59553 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 R2 1 -0.26393 -0.25697 0.24784 -0.24180 -0.20812 D13 D31 D7 R16 R15 1 -0.20484 0.19346 -0.19268 0.18468 0.18094 RFO step: Lambda0=4.158967559D-09 Lambda=-7.55621327D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154660 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64029 0.00010 0.00000 0.00007 0.00007 2.64036 R2 2.63268 -0.00005 0.00000 -0.00002 -0.00002 2.63266 R3 2.07984 0.00003 0.00000 -0.00001 -0.00001 2.07983 R4 2.63223 0.00006 0.00000 0.00009 0.00009 2.63233 R5 2.07992 -0.00001 0.00000 0.00000 0.00000 2.07992 R6 2.81647 0.00004 0.00000 0.00007 0.00007 2.81655 R7 2.08311 0.00000 0.00000 0.00002 0.00002 2.08313 R8 2.87800 0.00002 0.00000 0.00001 0.00001 2.87802 R9 2.12086 0.00004 0.00000 0.00009 0.00009 2.12095 R10 2.12810 0.00000 0.00000 -0.00004 -0.00004 2.12807 R11 2.81685 -0.00003 0.00000 -0.00006 -0.00006 2.81679 R12 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12807 R14 2.08323 0.00000 0.00000 -0.00002 -0.00002 2.08321 R15 5.82503 0.00000 0.00000 0.00006 0.00006 5.82509 R16 4.21815 0.00002 0.00000 -0.00114 -0.00114 4.21701 R17 2.81393 -0.00002 0.00000 0.00014 0.00014 2.81406 R18 2.66284 -0.00007 0.00000 -0.00003 -0.00003 2.66281 R19 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R20 2.66172 -0.00005 0.00000 0.00006 0.00006 2.66177 R21 2.06529 -0.00002 0.00000 -0.00001 -0.00001 2.06528 R22 2.81462 -0.00005 0.00000 -0.00006 -0.00006 2.81457 R23 2.06546 0.00000 0.00000 -0.00003 -0.00003 2.06543 R24 2.66244 -0.00005 0.00000 -0.00003 -0.00003 2.66241 R25 2.30653 -0.00002 0.00000 0.00001 0.00001 2.30654 A1 2.06345 -0.00001 0.00000 -0.00005 -0.00005 2.06340 A2 2.09961 0.00007 0.00000 -0.00005 -0.00005 2.09955 A3 2.10741 -0.00005 0.00000 0.00005 0.00005 2.10746 A4 2.06319 0.00002 0.00000 0.00006 0.00006 2.06325 A5 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10006 A6 2.10736 -0.00002 0.00000 -0.00006 -0.00006 2.10731 A7 2.09287 -0.00003 0.00000 0.00006 0.00006 2.09294 A8 2.09442 -0.00001 0.00000 -0.00019 -0.00019 2.09423 A9 2.02930 0.00004 0.00000 -0.00015 -0.00015 2.02915 A10 1.98197 -0.00002 0.00000 0.00005 0.00005 1.98202 A11 1.92094 -0.00005 0.00000 -0.00005 -0.00005 1.92089 A12 1.87548 0.00007 0.00000 0.00011 0.00011 1.87558 A13 1.91936 0.00007 0.00000 -0.00021 -0.00021 1.91914 A14 1.90342 -0.00005 0.00000 0.00014 0.00014 1.90355 A15 1.85799 -0.00002 0.00000 -0.00003 -0.00003 1.85795 A16 1.98206 0.00005 0.00000 0.00000 0.00000 1.98206 A17 1.91902 -0.00001 0.00000 -0.00005 -0.00005 1.91897 A18 1.90368 -0.00002 0.00000 0.00006 0.00006 1.90374 A19 1.92135 -0.00002 0.00000 0.00000 0.00000 1.92135 A20 1.87558 -0.00001 0.00000 -0.00007 -0.00007 1.87551 A21 1.85742 0.00002 0.00000 0.00007 0.00007 1.85749 A22 2.09339 0.00000 0.00000 -0.00026 -0.00026 2.09313 A23 2.09357 0.00001 0.00000 0.00004 0.00004 2.09361 A24 2.02886 -0.00001 0.00000 0.00024 0.00024 2.02910 A25 1.74317 -0.00007 0.00000 0.00110 0.00110 1.74427 A26 1.90262 0.00003 0.00000 0.00002 0.00002 1.90264 A27 2.35236 -0.00003 0.00000 0.00001 0.00001 2.35237 A28 2.02817 0.00000 0.00000 -0.00003 -0.00003 2.02814 A29 1.86767 -0.00001 0.00000 -0.00008 -0.00008 1.86759 A30 2.10412 -0.00003 0.00000 -0.00057 -0.00057 2.10355 A31 2.20112 0.00003 0.00000 0.00011 0.00011 2.20123 A32 1.86739 -0.00002 0.00000 0.00004 0.00004 1.86743 A33 2.20132 0.00002 0.00000 0.00001 0.00001 2.20133 A34 2.10276 0.00000 0.00000 0.00017 0.00017 2.10293 A35 1.90259 0.00004 0.00000 0.00003 0.00003 1.90262 A36 2.35201 -0.00002 0.00000 -0.00002 -0.00002 2.35199 A37 2.02855 -0.00002 0.00000 -0.00001 -0.00001 2.02854 A38 1.82825 0.00013 0.00000 -0.00152 -0.00152 1.82673 A39 1.88448 -0.00004 0.00000 0.00000 0.00000 1.88448 D1 -0.00157 -0.00001 0.00000 0.00096 0.00096 -0.00061 D2 2.97162 0.00000 0.00000 0.00093 0.00093 2.97255 D3 -2.97377 -0.00001 0.00000 0.00132 0.00132 -2.97245 D4 -0.00058 0.00000 0.00000 0.00129 0.00129 0.00072 D5 0.58729 -0.00001 0.00000 0.00009 0.00009 0.58738 D6 -2.95467 -0.00001 0.00000 0.00022 0.00022 -2.95445 D7 -2.72449 0.00001 0.00000 -0.00028 -0.00028 -2.72476 D8 0.01674 0.00001 0.00000 -0.00015 -0.00015 0.01659 D9 -0.58756 0.00002 0.00000 -0.00014 -0.00014 -0.58770 D10 2.95209 0.00002 0.00000 0.00068 0.00068 2.95276 D11 2.72316 0.00001 0.00000 -0.00012 -0.00012 2.72304 D12 -0.02037 0.00001 0.00000 0.00070 0.00070 -0.01968 D13 0.56540 -0.00002 0.00000 -0.00175 -0.00175 0.56365 D14 2.72564 0.00002 0.00000 -0.00202 -0.00202 2.72362 D15 -1.54119 0.00002 0.00000 -0.00203 -0.00203 -1.54322 D16 -2.95989 -0.00003 0.00000 -0.00255 -0.00255 -2.96244 D17 -0.79965 0.00001 0.00000 -0.00282 -0.00282 -0.80247 D18 1.21670 0.00000 0.00000 -0.00283 -0.00283 1.21388 D19 -0.00478 -0.00001 0.00000 0.00258 0.00258 -0.00220 D20 2.15667 -0.00002 0.00000 0.00254 0.00254 2.15921 D21 -2.09594 -0.00002 0.00000 0.00263 0.00263 -2.09332 D22 -2.16589 0.00001 0.00000 0.00277 0.00277 -2.16312 D23 -0.00444 0.00001 0.00000 0.00273 0.00273 -0.00171 D24 2.02613 0.00001 0.00000 0.00282 0.00282 2.02895 D25 2.08600 0.00002 0.00000 0.00284 0.00284 2.08885 D26 -2.03574 0.00002 0.00000 0.00281 0.00281 -2.03293 D27 -0.00516 0.00002 0.00000 0.00290 0.00290 -0.00227 D28 -0.59607 0.00024 0.00000 0.00255 0.00255 -0.59353 D29 1.60014 0.00023 0.00000 0.00243 0.00243 1.60257 D30 -2.62343 0.00019 0.00000 0.00246 0.00246 -2.62097 D31 -0.55832 0.00001 0.00000 -0.00197 -0.00197 -0.56030 D32 2.96930 0.00000 0.00000 -0.00206 -0.00206 2.96725 D33 -2.71850 0.00000 0.00000 -0.00191 -0.00191 -2.72041 D34 0.80912 0.00000 0.00000 -0.00199 -0.00199 0.80713 D35 1.54873 0.00000 0.00000 -0.00195 -0.00195 1.54678 D36 -1.20683 0.00000 0.00000 -0.00203 -0.00203 -1.20886 D37 -0.34353 0.00012 0.00000 -0.00317 -0.00317 -0.34670 D38 0.00454 0.00001 0.00000 -0.00035 -0.00035 0.00419 D39 2.68687 0.00001 0.00000 -0.00135 -0.00135 2.68552 D40 -3.12849 0.00004 0.00000 -0.00042 -0.00042 -3.12891 D41 -0.44616 0.00004 0.00000 -0.00142 -0.00142 -0.44758 D42 -0.00699 -0.00003 0.00000 0.00019 0.00019 -0.00680 D43 3.12783 -0.00005 0.00000 0.00025 0.00025 3.12808 D44 -0.00037 0.00001 0.00000 0.00036 0.00036 -0.00002 D45 2.64569 -0.00001 0.00000 0.00086 0.00086 2.64655 D46 -2.64981 0.00003 0.00000 0.00166 0.00166 -2.64815 D47 -0.00374 0.00002 0.00000 0.00216 0.00216 -0.00158 D48 2.43142 -0.00007 0.00000 0.00285 0.00285 2.43426 D49 -1.26257 -0.00009 0.00000 0.00153 0.00154 -1.26104 D50 -0.00391 -0.00002 0.00000 -0.00025 -0.00025 -0.00416 D51 3.12746 -0.00001 0.00000 -0.00045 -0.00045 3.12701 D52 -2.68361 -0.00001 0.00000 -0.00067 -0.00067 -2.68427 D53 0.44777 0.00000 0.00000 -0.00087 -0.00087 0.44690 D54 0.00676 0.00003 0.00000 0.00003 0.00003 0.00679 D55 -3.12675 0.00002 0.00000 0.00019 0.00019 -3.12655 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005003 0.001800 NO RMS Displacement 0.001546 0.001200 NO Predicted change in Energy=-3.757230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098680 0.678533 -1.409274 2 6 0 -1.085916 -0.718510 -1.427382 3 6 0 0.051250 -1.372848 -0.959349 4 6 0 1.395882 -0.761976 -1.159974 5 6 0 1.382141 0.760788 -1.138173 6 6 0 0.026206 1.341449 -0.923451 7 1 0 -2.029086 1.228020 -1.618371 8 1 0 -2.005786 -1.279794 -1.651483 9 1 0 0.030479 -2.462206 -0.791920 10 1 0 2.113730 -1.149700 -0.389226 11 1 0 2.091838 1.138984 -0.355137 12 1 0 -0.014868 2.425892 -0.729647 13 1 0 1.780509 -1.112106 -2.158787 14 1 0 1.762354 1.146457 -2.125519 15 6 0 -1.514384 -1.199983 1.393595 16 6 0 -0.126002 -0.746049 1.103988 17 6 0 -0.141077 0.662316 1.121081 18 6 0 -1.539102 1.079117 1.421297 19 1 0 0.728117 -1.384165 1.344241 20 1 0 0.698852 1.312666 1.378307 21 8 0 -2.338308 -0.071123 1.573549 22 8 0 -2.057003 -2.287191 1.509030 23 8 0 -2.104260 2.151440 1.564502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397219 0.000000 3 C 2.394355 1.392968 0.000000 4 C 2.891376 2.496541 1.490453 0.000000 5 C 2.496945 2.891932 2.521042 1.522982 0.000000 6 C 1.393145 2.394618 2.714650 2.521180 1.490581 7 H 1.100597 2.171411 3.395088 3.987558 3.476401 8 H 2.171762 1.100646 2.172350 3.475782 3.988171 9 H 3.394167 2.165785 1.102346 2.211464 3.512061 10 H 3.834386 3.391376 2.151432 1.122358 2.178556 11 H 3.391552 3.833812 3.292168 2.178478 1.122430 12 H 2.165596 3.394296 3.806253 3.512534 2.211583 13 H 3.472447 2.984336 2.120608 1.126124 2.169811 14 H 2.986214 3.475362 3.261093 2.169952 1.126124 15 C 3.399663 2.893667 2.831507 3.896436 4.317907 16 C 3.048283 2.707403 2.163713 2.727986 3.093920 17 C 2.705543 3.048617 2.916688 3.097429 2.726558 18 C 2.892502 3.398796 3.769459 4.320499 3.896906 19 H 3.895351 3.378714 2.401001 2.665356 3.345288 20 H 3.376960 3.896533 3.618841 3.351546 2.665357 21 O 3.316006 3.315597 3.717532 4.679060 4.678381 22 O 4.269707 3.467893 3.372483 4.623016 5.303354 23 O 3.467563 4.269076 4.841141 5.306765 4.625295 6 7 8 9 10 6 C 0.000000 7 H 2.172558 0.000000 8 H 3.395576 2.508141 0.000000 9 H 3.805932 4.306112 2.506656 0.000000 10 H 3.293779 4.932269 4.310525 2.494949 0.000000 11 H 2.151931 4.311114 4.931686 4.172356 2.289043 12 H 1.102390 2.506352 4.306465 4.888705 4.175126 13 H 3.259381 4.503471 3.823807 2.598788 1.801054 14 H 2.120660 3.826078 4.506693 4.219043 2.900088 15 C 3.768421 3.902826 3.085506 2.959102 4.042795 16 C 2.913989 3.863926 3.378031 2.562059 2.721952 17 C 2.160861 3.374789 3.864718 3.667648 3.263217 18 C 2.831404 3.082505 3.901824 4.461265 4.646375 19 H 3.614427 4.816924 4.057029 2.492400 2.231548 20 H 2.398202 4.053257 4.818251 4.405255 3.345042 21 O 3.717701 3.460021 3.460100 4.113864 4.983619 22 O 4.839809 4.705117 3.317576 3.111684 4.721469 23 O 3.374149 3.314972 4.703788 5.603174 5.701405 11 12 13 14 15 11 H 0.000000 12 H 2.496919 0.000000 13 H 2.901290 4.217019 0.000000 14 H 1.800797 2.596909 2.258880 0.000000 15 C 4.640438 4.461353 4.845973 5.350416 0.000000 16 C 3.255950 3.665485 3.796641 4.192515 1.489138 17 C 2.718886 2.559555 4.195069 3.794451 2.329891 18 C 4.042651 2.960346 5.351474 4.846034 2.279402 19 H 3.333752 4.401088 3.667800 4.417344 2.250593 20 H 2.230562 2.488401 4.422730 3.665442 3.348440 21 O 4.981003 4.115601 5.654965 5.655178 1.409098 22 O 5.694442 5.603136 5.436929 6.291849 1.220566 23 O 4.724121 3.115125 6.293253 5.438470 3.407227 16 17 18 19 20 16 C 0.000000 17 C 1.408550 0.000000 18 C 2.329972 1.489404 0.000000 19 H 1.092901 2.234588 3.348728 0.000000 20 H 2.234714 1.092978 2.250518 2.697205 0.000000 21 O 2.360151 2.360188 1.408888 3.343595 3.343252 22 O 2.503585 3.538484 3.407044 2.932491 4.535504 23 O 3.538505 2.503636 1.220568 4.535568 2.931833 21 22 23 21 O 0.000000 22 O 2.234782 0.000000 23 O 2.234870 4.439228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846267 -0.700247 1.435547 2 6 0 0.846982 0.696971 1.436970 3 6 0 1.304667 1.356475 0.298578 4 6 0 2.402508 0.760831 -0.514690 5 6 0 2.400384 -0.762146 -0.517816 6 6 0 1.302599 -1.358172 0.295482 7 1 0 0.348509 -1.256025 2.244658 8 1 0 0.350495 1.252114 2.247364 9 1 0 1.154627 2.443521 0.193772 10 1 0 2.354136 1.146173 -1.567714 11 1 0 2.349133 -1.142859 -1.572462 12 1 0 1.152415 -2.445182 0.190043 13 1 0 3.377434 1.126440 -0.085733 14 1 0 3.375188 -1.132429 -0.092607 15 6 0 -1.465921 1.140805 -0.244339 16 6 0 -0.276456 0.703553 -1.026335 17 6 0 -0.277904 -0.704996 -1.025384 18 6 0 -1.468520 -1.138595 -0.242601 19 1 0 0.144152 1.346855 -1.803306 20 1 0 0.140151 -1.350347 -1.802142 21 8 0 -2.156398 0.002111 0.216288 22 8 0 -1.946156 2.221361 0.058240 23 8 0 -1.951679 -2.217864 0.059929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577287 0.8580252 0.6509085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6122880274 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515038238037E-01 A.U. after 12 cycles Convg = 0.6608D-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 -0.000014396 -0.000049953 0.000042534 2 6 -0.000032797 0.000019646 -0.000020675 3 6 0.000022856 0.000013554 0.000131583 4 6 -0.000001958 0.000036300 -0.000008407 5 6 0.000010772 0.000026290 -0.000073935 6 6 -0.000039542 -0.000017467 0.000010643 7 1 0.000012561 0.000067365 -0.000039231 8 1 0.000007631 -0.000002752 0.000018757 9 1 -0.000014828 0.000000139 -0.000001145 10 1 0.000066169 0.000014912 0.000010720 11 1 -0.000006142 -0.000004133 0.000008961 12 1 0.000017220 -0.000004290 -0.000001331 13 1 0.000001516 -0.000023215 0.000011064 14 1 -0.000006535 -0.000010143 -0.000004603 15 6 -0.000043306 0.000073312 -0.000089870 16 6 -0.000030511 -0.000024361 -0.000005499 17 6 -0.000043125 0.000019004 0.000003306 18 6 0.000071961 -0.000065511 0.000062293 19 1 -0.000013905 -0.000035765 -0.000052320 20 1 -0.000005554 0.000006068 0.000009264 21 8 -0.000005277 -0.000018472 -0.000087511 22 8 0.000036115 0.000000169 0.000073830 23 8 0.000011075 -0.000020695 0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131583 RMS 0.000037898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186005 RMS 0.000040500 Search for a saddle point. Step number 46 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.25306 0.00142 0.00604 0.01027 0.01318 Eigenvalues --- 0.01423 0.02002 0.02482 0.02947 0.03054 Eigenvalues --- 0.03385 0.03842 0.04292 0.04545 0.04728 Eigenvalues --- 0.05327 0.05514 0.06337 0.06515 0.07715 Eigenvalues --- 0.08604 0.08895 0.09467 0.09996 0.10310 Eigenvalues --- 0.10852 0.11144 0.12191 0.13675 0.14497 Eigenvalues --- 0.17449 0.18506 0.19565 0.21555 0.24562 Eigenvalues --- 0.26737 0.29260 0.31484 0.31725 0.32406 Eigenvalues --- 0.33130 0.34115 0.34887 0.35552 0.36525 Eigenvalues --- 0.37081 0.38153 0.39489 0.40565 0.41505 Eigenvalues --- 0.43423 0.46311 0.48319 0.52479 0.59318 Eigenvalues --- 0.67540 0.73594 0.88371 1.03066 1.18752 Eigenvalues --- 1.22468 1.97222 6.59417 Eigenvectors required to have negative eigenvalues: R20 D5 R1 D46 R2 1 -0.26409 -0.25616 0.24824 -0.24650 -0.20774 D13 D31 D7 R15 R16 1 -0.20207 0.19439 -0.19119 0.18363 0.18286 RFO step: Lambda0=1.384364640D-08 Lambda=-6.17102628D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121816 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00001 0.00000 -0.00013 -0.00013 2.64023 R2 2.63266 -0.00003 0.00000 -0.00007 -0.00007 2.63259 R3 2.07983 0.00004 0.00000 -0.00004 -0.00004 2.07978 R4 2.63233 0.00007 0.00000 0.00008 0.00008 2.63240 R5 2.07992 -0.00001 0.00000 0.00002 0.00002 2.07994 R6 2.81655 0.00004 0.00000 0.00011 0.00011 2.81666 R7 2.08313 0.00000 0.00000 0.00001 0.00001 2.08314 R8 2.87802 0.00000 0.00000 -0.00001 -0.00001 2.87801 R9 2.12095 0.00002 0.00000 0.00009 0.00009 2.12104 R10 2.12807 0.00000 0.00000 -0.00004 -0.00004 2.12803 R11 2.81679 -0.00001 0.00000 0.00000 0.00000 2.81679 R12 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12108 R13 2.12807 0.00000 0.00000 0.00000 0.00000 2.12807 R14 2.08321 -0.00001 0.00000 -0.00002 -0.00002 2.08319 R15 5.82509 -0.00003 0.00000 0.00200 0.00200 5.82709 R16 4.21701 -0.00003 0.00000 -0.00007 -0.00007 4.21694 R17 2.81406 -0.00003 0.00000 0.00015 0.00015 2.81422 R18 2.66281 -0.00006 0.00000 -0.00009 -0.00009 2.66272 R19 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30653 R20 2.66177 -0.00002 0.00000 0.00000 0.00000 2.66178 R21 2.06528 -0.00001 0.00000 0.00002 0.00002 2.06530 R22 2.81457 -0.00006 0.00000 -0.00010 -0.00010 2.81446 R23 2.06543 0.00000 0.00000 -0.00003 -0.00003 2.06539 R24 2.66241 -0.00002 0.00000 0.00004 0.00004 2.66245 R25 2.30654 -0.00002 0.00000 0.00000 0.00000 2.30654 A1 2.06340 -0.00002 0.00000 -0.00009 -0.00009 2.06331 A2 2.09955 0.00006 0.00000 0.00015 0.00015 2.09970 A3 2.10746 -0.00004 0.00000 -0.00003 -0.00003 2.10742 A4 2.06325 0.00002 0.00000 0.00013 0.00013 2.06338 A5 2.10006 0.00000 0.00000 -0.00008 -0.00008 2.09998 A6 2.10731 -0.00002 0.00000 -0.00011 -0.00011 2.10720 A7 2.09294 -0.00001 0.00000 0.00001 0.00001 2.09295 A8 2.09423 -0.00002 0.00000 -0.00007 -0.00007 2.09416 A9 2.02915 0.00002 0.00000 -0.00021 -0.00021 2.02894 A10 1.98202 -0.00004 0.00000 -0.00002 -0.00002 1.98200 A11 1.92089 -0.00005 0.00000 0.00005 0.00005 1.92094 A12 1.87558 0.00006 0.00000 0.00009 0.00009 1.87567 A13 1.91914 0.00009 0.00000 -0.00022 -0.00022 1.91893 A14 1.90355 -0.00004 0.00000 0.00016 0.00016 1.90372 A15 1.85795 -0.00003 0.00000 -0.00005 -0.00005 1.85790 A16 1.98206 0.00004 0.00000 0.00000 0.00000 1.98206 A17 1.91897 -0.00001 0.00000 -0.00002 -0.00002 1.91894 A18 1.90374 -0.00002 0.00000 0.00000 0.00000 1.90375 A19 1.92135 -0.00001 0.00000 0.00002 0.00002 1.92137 A20 1.87551 -0.00001 0.00000 -0.00009 -0.00009 1.87542 A21 1.85749 0.00001 0.00000 0.00009 0.00009 1.85758 A22 2.09313 0.00001 0.00000 -0.00020 -0.00020 2.09294 A23 2.09361 0.00001 0.00000 0.00023 0.00023 2.09384 A24 2.02910 -0.00003 0.00000 -0.00001 -0.00001 2.02910 A25 1.74427 -0.00010 0.00000 0.00061 0.00061 1.74488 A26 1.90264 0.00002 0.00000 0.00003 0.00003 1.90267 A27 2.35237 -0.00003 0.00000 -0.00018 -0.00018 2.35219 A28 2.02814 0.00001 0.00000 0.00015 0.00015 2.02829 A29 1.86759 0.00000 0.00000 -0.00007 -0.00007 1.86751 A30 2.10355 0.00001 0.00000 -0.00046 -0.00046 2.10309 A31 2.20123 -0.00002 0.00000 0.00022 0.00022 2.20145 A32 1.86743 -0.00003 0.00000 0.00003 0.00003 1.86745 A33 2.20133 0.00001 0.00000 0.00018 0.00018 2.20152 A34 2.10293 0.00000 0.00000 0.00012 0.00012 2.10305 A35 1.90262 0.00004 0.00000 0.00005 0.00005 1.90267 A36 2.35199 -0.00002 0.00000 -0.00003 -0.00003 2.35196 A37 2.02854 -0.00002 0.00000 -0.00002 -0.00002 2.02851 A38 1.82673 0.00005 0.00000 -0.00121 -0.00121 1.82551 A39 1.88448 -0.00003 0.00000 -0.00004 -0.00004 1.88443 D1 -0.00061 -0.00002 0.00000 0.00037 0.00037 -0.00025 D2 2.97255 -0.00001 0.00000 0.00000 0.00000 2.97256 D3 -2.97245 -0.00004 0.00000 0.00020 0.00020 -2.97225 D4 0.00072 -0.00002 0.00000 -0.00016 -0.00016 0.00056 D5 0.58738 0.00001 0.00000 0.00035 0.00035 0.58773 D6 -2.95445 -0.00001 0.00000 0.00042 0.00042 -2.95403 D7 -2.72476 0.00004 0.00000 0.00053 0.00053 -2.72424 D8 0.01659 0.00002 0.00000 0.00060 0.00060 0.01719 D9 -0.58770 0.00001 0.00000 0.00003 0.00003 -0.58768 D10 2.95276 0.00002 0.00000 0.00083 0.00083 2.95359 D11 2.72304 -0.00001 0.00000 0.00039 0.00039 2.72343 D12 -0.01968 0.00000 0.00000 0.00119 0.00119 -0.01849 D13 0.56365 0.00000 0.00000 -0.00117 -0.00117 0.56249 D14 2.72362 0.00005 0.00000 -0.00143 -0.00144 2.72219 D15 -1.54322 0.00003 0.00000 -0.00142 -0.00142 -1.54464 D16 -2.96244 -0.00002 0.00000 -0.00191 -0.00191 -2.96435 D17 -0.80247 0.00004 0.00000 -0.00218 -0.00218 -0.80465 D18 1.21388 0.00001 0.00000 -0.00216 -0.00216 1.21171 D19 -0.00220 -0.00002 0.00000 0.00169 0.00169 -0.00051 D20 2.15921 -0.00002 0.00000 0.00170 0.00170 2.16090 D21 -2.09332 -0.00002 0.00000 0.00180 0.00180 -2.09152 D22 -2.16312 0.00000 0.00000 0.00181 0.00181 -2.16131 D23 -0.00171 0.00000 0.00000 0.00182 0.00182 0.00011 D24 2.02895 0.00000 0.00000 0.00192 0.00192 2.03087 D25 2.08885 0.00001 0.00000 0.00190 0.00190 2.09075 D26 -2.03293 0.00001 0.00000 0.00191 0.00191 -2.03102 D27 -0.00227 0.00001 0.00000 0.00201 0.00201 -0.00026 D28 -0.59353 0.00019 0.00000 0.00224 0.00224 -0.59129 D29 1.60257 0.00017 0.00000 0.00209 0.00208 1.60465 D30 -2.62097 0.00015 0.00000 0.00214 0.00214 -2.61884 D31 -0.56030 0.00000 0.00000 -0.00145 -0.00145 -0.56174 D32 2.96725 0.00001 0.00000 -0.00157 -0.00157 2.96567 D33 -2.72041 -0.00001 0.00000 -0.00143 -0.00143 -2.72184 D34 0.80713 0.00000 0.00000 -0.00156 -0.00156 0.80558 D35 1.54678 -0.00001 0.00000 -0.00150 -0.00150 1.54528 D36 -1.20886 0.00000 0.00000 -0.00163 -0.00163 -1.21049 D37 -0.34670 0.00000 0.00000 -0.00282 -0.00282 -0.34952 D38 0.00419 0.00001 0.00000 -0.00009 -0.00009 0.00410 D39 2.68552 -0.00002 0.00000 -0.00060 -0.00060 2.68492 D40 -3.12891 0.00005 0.00000 0.00021 0.00021 -3.12871 D41 -0.44758 0.00003 0.00000 -0.00030 -0.00030 -0.44789 D42 -0.00680 -0.00003 0.00000 -0.00026 -0.00026 -0.00706 D43 3.12808 -0.00006 0.00000 -0.00050 -0.00050 3.12758 D44 -0.00002 0.00002 0.00000 0.00039 0.00039 0.00037 D45 2.64655 -0.00001 0.00000 0.00108 0.00108 2.64763 D46 -2.64815 0.00003 0.00000 0.00117 0.00117 -2.64698 D47 -0.00158 0.00000 0.00000 0.00186 0.00186 0.00029 D48 2.43426 -0.00007 0.00000 0.00217 0.00217 2.43643 D49 -1.26104 -0.00008 0.00000 0.00142 0.00142 -1.25962 D50 -0.00416 -0.00003 0.00000 -0.00056 -0.00056 -0.00472 D51 3.12701 -0.00001 0.00000 -0.00088 -0.00088 3.12613 D52 -2.68427 -0.00001 0.00000 -0.00123 -0.00123 -2.68551 D53 0.44690 0.00001 0.00000 -0.00155 -0.00155 0.44535 D54 0.00679 0.00004 0.00000 0.00050 0.00050 0.00729 D55 -3.12655 0.00002 0.00000 0.00075 0.00075 -3.12580 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003633 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-3.015049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098839 0.678350 -1.409420 2 6 0 -1.085552 -0.718620 -1.427441 3 6 0 0.051674 -1.372690 -0.959061 4 6 0 1.396269 -0.761463 -1.159271 5 6 0 1.381863 0.761313 -1.139054 6 6 0 0.025862 1.341588 -0.923714 7 1 0 -2.029333 1.227608 -1.618605 8 1 0 -2.005278 -1.280195 -1.651453 9 1 0 0.031288 -2.462180 -0.792397 10 1 0 2.113664 -1.147871 -0.387375 11 1 0 2.092107 1.140623 -0.357060 12 1 0 -0.015390 2.425936 -0.729487 13 1 0 1.782014 -1.112627 -2.157267 14 1 0 1.760902 1.146120 -2.127188 15 6 0 -1.515421 -1.199868 1.393136 16 6 0 -0.126607 -0.746843 1.103758 17 6 0 -0.140756 0.661529 1.121257 18 6 0 -1.538356 1.079181 1.421998 19 1 0 0.726746 -1.385803 1.344525 20 1 0 0.699719 1.311415 1.377795 21 8 0 -2.338523 -0.070524 1.573451 22 8 0 -2.058611 -2.286810 1.508359 23 8 0 -2.102555 2.151844 1.566411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397149 0.000000 3 C 2.394424 1.393008 0.000000 4 C 2.891574 2.496636 1.490510 0.000000 5 C 2.496770 2.891626 2.521065 1.522978 0.000000 6 C 1.393107 2.394460 2.714631 2.521175 1.490579 7 H 1.100574 2.171421 3.395165 3.987749 3.476156 8 H 2.171660 1.100656 2.172329 3.475896 3.987860 9 H 3.394235 2.165783 1.102352 2.211382 3.512140 10 H 3.834036 3.391310 2.151551 1.122404 2.178426 11 H 3.391650 3.834060 3.292798 2.178455 1.122425 12 H 2.165693 3.394203 3.806148 3.512408 2.211567 13 H 3.473642 2.985101 2.120709 1.126104 2.169915 14 H 2.985317 3.474076 3.260427 2.169952 1.126125 15 C 3.399347 2.893448 2.831693 3.896783 4.318850 16 C 3.048356 2.706906 2.163029 2.727759 3.095193 17 C 2.706018 3.048493 2.915956 3.096476 2.727147 18 C 2.893228 3.399474 3.769524 4.320063 3.897140 19 H 3.895857 3.378366 2.400501 2.665906 3.347752 20 H 3.377003 3.895841 3.617358 3.349434 2.665044 21 O 3.315894 3.315919 3.717835 4.679086 4.678772 22 O 4.269282 3.467706 3.372993 4.623757 5.304404 23 O 3.469035 4.270481 4.841597 5.306456 4.625396 6 7 8 9 10 6 C 0.000000 7 H 2.172486 0.000000 8 H 3.395421 2.508134 0.000000 9 H 3.806038 4.306195 2.506525 0.000000 10 H 3.293020 4.931862 4.310579 2.495544 0.000000 11 H 2.151941 4.311071 4.931975 4.173330 2.288797 12 H 1.102378 2.506489 4.306400 4.888743 4.173968 13 H 3.260199 4.504801 3.824593 2.597923 1.801041 14 H 2.120594 3.825073 4.505268 4.218182 2.900653 15 C 3.768600 3.902222 3.084791 2.960117 4.042670 16 C 2.914693 3.863947 3.377138 2.561780 2.720867 17 C 2.161516 3.375502 3.864538 3.667319 3.260723 18 C 2.831608 3.083563 3.902662 4.461901 4.644442 19 H 3.615910 4.817264 4.055983 2.491723 2.231509 20 H 2.398319 4.053784 4.817654 4.404151 3.341131 21 O 3.717555 3.459764 3.460399 4.115004 4.982719 22 O 4.839967 4.704243 3.316705 3.113183 4.722168 23 O 3.374523 3.317214 4.705636 5.604148 5.699290 11 12 13 14 15 11 H 0.000000 12 H 2.496452 0.000000 13 H 2.900697 4.217896 0.000000 14 H 1.800856 2.597444 2.259046 0.000000 15 C 4.642773 4.461174 4.846241 5.350760 0.000000 16 C 3.258713 3.666017 3.796172 4.193449 1.489220 17 C 2.720410 2.560098 4.194448 3.795198 2.329897 18 C 4.043400 2.960078 5.351637 4.846268 2.279347 19 H 3.338028 4.402459 3.667528 4.419605 2.250389 20 H 2.231061 2.488810 4.420860 3.665834 3.348675 21 O 4.982392 4.114946 5.655357 5.655108 1.409053 22 O 5.696977 5.602917 5.437455 6.292129 1.220563 23 O 4.724140 3.114889 6.293841 5.438792 3.407158 16 17 18 19 20 16 C 0.000000 17 C 1.408551 0.000000 18 C 2.329951 1.489350 0.000000 19 H 1.092909 2.234720 3.348557 0.000000 20 H 2.234801 1.092960 2.250525 2.697558 0.000000 21 O 2.360210 2.360204 1.408910 3.343388 3.343494 22 O 2.503565 3.538462 3.407054 2.932042 4.535708 23 O 3.538475 2.503569 1.220566 4.535320 2.931661 21 22 23 21 O 0.000000 22 O 2.234840 0.000000 23 O 2.234872 4.439251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846531 -0.698890 1.436209 2 6 0 0.847344 0.698258 1.436264 3 6 0 1.304649 1.356797 0.297111 4 6 0 2.402203 0.760410 -0.516103 5 6 0 2.400963 -0.762567 -0.516621 6 6 0 1.302836 -1.357833 0.296767 7 1 0 0.348911 -1.253971 2.245853 8 1 0 0.350867 1.254162 2.246157 9 1 0 1.155251 2.443895 0.191851 10 1 0 2.352584 1.143706 -1.569865 11 1 0 2.350834 -1.145091 -1.570661 12 1 0 1.152378 -2.444848 0.191896 13 1 0 3.377297 1.127487 -0.088835 14 1 0 3.375575 -1.131559 -0.089849 15 6 0 -1.466445 1.140389 -0.243897 16 6 0 -0.276845 0.703700 -1.026156 17 6 0 -0.277720 -0.704851 -1.025205 18 6 0 -1.468275 -1.138957 -0.242713 19 1 0 0.142695 1.347374 -1.803408 20 1 0 0.141241 -1.350183 -1.801464 21 8 0 -2.156389 0.001420 0.216707 22 8 0 -1.947066 2.220807 0.058548 23 8 0 -1.951430 -2.218442 0.059044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577626 0.8579076 0.6508328 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6045552996 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515042345024E-01 A.U. after 11 cycles Convg = 0.8708D-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 -0.000013842 0.000004149 0.000053166 2 6 -0.000064937 -0.000060414 -0.000013162 3 6 0.000054074 0.000019131 0.000085450 4 6 -0.000002952 0.000030474 0.000027754 5 6 0.000002681 0.000023379 -0.000056950 6 6 0.000004544 -0.000015920 0.000030068 7 1 -0.000007529 0.000064476 -0.000036386 8 1 0.000013122 -0.000007344 0.000003084 9 1 -0.000023287 0.000002895 0.000019689 10 1 0.000043280 0.000002541 -0.000005963 11 1 -0.000005785 -0.000003297 0.000007279 12 1 0.000005890 -0.000004475 -0.000003092 13 1 -0.000003743 -0.000011979 0.000004504 14 1 -0.000001372 -0.000005271 -0.000001873 15 6 -0.000018541 0.000066994 -0.000078849 16 6 -0.000048634 -0.000030691 -0.000011517 17 6 -0.000033216 0.000029257 -0.000028887 18 6 0.000079761 -0.000049482 0.000061858 19 1 0.000011264 -0.000019202 -0.000056194 20 1 -0.000005033 -0.000002956 0.000027081 21 8 -0.000004525 -0.000024555 -0.000080506 22 8 0.000019367 0.000006033 0.000065488 23 8 -0.000000584 -0.000013742 -0.000012041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085450 RMS 0.000034856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114781 RMS 0.000035298 Search for a saddle point. Step number 47 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.25320 0.00156 0.00602 0.01017 0.01306 Eigenvalues --- 0.01376 0.02075 0.02410 0.02950 0.03092 Eigenvalues --- 0.03376 0.03850 0.04308 0.04519 0.04692 Eigenvalues --- 0.05322 0.05484 0.06266 0.06499 0.07690 Eigenvalues --- 0.08605 0.08891 0.09467 0.10026 0.10386 Eigenvalues --- 0.10864 0.11171 0.12193 0.13680 0.14495 Eigenvalues --- 0.17457 0.18524 0.19570 0.21546 0.24549 Eigenvalues --- 0.26748 0.29260 0.31482 0.31725 0.32417 Eigenvalues --- 0.33128 0.34110 0.34885 0.35556 0.36523 Eigenvalues --- 0.37081 0.38136 0.39489 0.40570 0.41500 Eigenvalues --- 0.43391 0.46309 0.48321 0.52478 0.59299 Eigenvalues --- 0.67469 0.73408 0.88342 1.02067 1.18744 Eigenvalues --- 1.22258 1.96817 6.59463 Eigenvectors required to have negative eigenvalues: R20 D5 D46 R1 R2 1 -0.26424 -0.25536 -0.25216 0.24870 -0.20735 D13 D31 D7 D48 R15 1 -0.19918 0.19645 -0.19038 -0.18728 0.18167 RFO step: Lambda0=1.984987560D-08 Lambda=-3.65218234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097791 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64023 0.00006 0.00000 0.00015 0.00015 2.64038 R2 2.63259 0.00001 0.00000 -0.00007 -0.00007 2.63252 R3 2.07978 0.00006 0.00000 0.00004 0.00004 2.07983 R4 2.63240 0.00006 0.00000 0.00003 0.00003 2.63243 R5 2.07994 -0.00001 0.00000 -0.00002 -0.00002 2.07992 R6 2.81666 0.00004 0.00000 0.00006 0.00006 2.81671 R7 2.08314 0.00000 0.00000 0.00001 0.00001 2.08316 R8 2.87801 0.00000 0.00000 0.00001 0.00001 2.87802 R9 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 R10 2.12803 0.00000 0.00000 -0.00002 -0.00002 2.12801 R11 2.81679 0.00000 0.00000 -0.00003 -0.00003 2.81676 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12107 R13 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R14 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08318 R15 5.82709 -0.00005 0.00000 -0.00018 -0.00018 5.82691 R16 4.21694 -0.00005 0.00000 -0.00097 -0.00097 4.21597 R17 2.81422 -0.00003 0.00000 0.00005 0.00005 2.81426 R18 2.66272 -0.00006 0.00000 -0.00004 -0.00004 2.66268 R19 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 R20 2.66178 -0.00001 0.00000 -0.00004 -0.00004 2.66173 R21 2.06530 -0.00001 0.00000 0.00005 0.00005 2.06535 R22 2.81446 -0.00006 0.00000 -0.00010 -0.00010 2.81436 R23 2.06539 0.00000 0.00000 -0.00003 -0.00003 2.06537 R24 2.66245 -0.00001 0.00000 0.00001 0.00001 2.66246 R25 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30654 A1 2.06331 -0.00003 0.00000 -0.00006 -0.00006 2.06325 A2 2.09970 0.00005 0.00000 0.00009 0.00009 2.09980 A3 2.10742 -0.00002 0.00000 0.00001 0.00001 2.10743 A4 2.06338 0.00000 0.00000 -0.00003 -0.00003 2.06335 A5 2.09998 0.00001 0.00000 0.00000 0.00000 2.09998 A6 2.10720 -0.00001 0.00000 -0.00001 -0.00001 2.10719 A7 2.09295 0.00000 0.00000 0.00016 0.00016 2.09311 A8 2.09416 -0.00003 0.00000 -0.00023 -0.00023 2.09393 A9 2.02894 0.00002 0.00000 0.00001 0.00001 2.02895 A10 1.98200 -0.00002 0.00000 0.00001 0.00001 1.98201 A11 1.92094 -0.00005 0.00000 0.00000 0.00000 1.92095 A12 1.87567 0.00004 0.00000 -0.00002 -0.00002 1.87565 A13 1.91893 0.00009 0.00000 -0.00013 -0.00013 1.91880 A14 1.90372 -0.00003 0.00000 0.00017 0.00017 1.90389 A15 1.85790 -0.00003 0.00000 -0.00004 -0.00004 1.85787 A16 1.98206 0.00003 0.00000 -0.00005 -0.00005 1.98201 A17 1.91894 -0.00001 0.00000 -0.00004 -0.00004 1.91891 A18 1.90375 -0.00001 0.00000 0.00006 0.00006 1.90380 A19 1.92137 -0.00001 0.00000 -0.00003 -0.00003 1.92134 A20 1.87542 -0.00001 0.00000 -0.00001 -0.00001 1.87541 A21 1.85758 0.00001 0.00000 0.00008 0.00008 1.85766 A22 2.09294 0.00001 0.00000 -0.00011 -0.00011 2.09282 A23 2.09384 0.00000 0.00000 0.00007 0.00007 2.09391 A24 2.02910 -0.00002 0.00000 0.00004 0.00004 2.02914 A25 1.74488 -0.00011 0.00000 0.00063 0.00063 1.74551 A26 1.90267 0.00001 0.00000 0.00001 0.00001 1.90268 A27 2.35219 -0.00001 0.00000 -0.00001 -0.00001 2.35218 A28 2.02829 0.00000 0.00000 0.00000 0.00000 2.02829 A29 1.86751 0.00000 0.00000 -0.00004 -0.00004 1.86748 A30 2.10309 0.00005 0.00000 -0.00008 -0.00008 2.10301 A31 2.20145 -0.00006 0.00000 0.00014 0.00014 2.20159 A32 1.86745 -0.00002 0.00000 0.00003 0.00003 1.86748 A33 2.20152 0.00001 0.00000 0.00008 0.00008 2.20160 A34 2.10305 0.00000 0.00000 0.00018 0.00018 2.10323 A35 1.90267 0.00003 0.00000 0.00002 0.00002 1.90269 A36 2.35196 -0.00001 0.00000 0.00001 0.00001 2.35197 A37 2.02851 -0.00002 0.00000 -0.00003 -0.00003 2.02848 A38 1.82551 0.00000 0.00000 -0.00060 -0.00060 1.82492 A39 1.88443 -0.00002 0.00000 -0.00003 -0.00003 1.88440 D1 -0.00025 -0.00002 0.00000 0.00045 0.00045 0.00020 D2 2.97256 0.00000 0.00000 0.00019 0.00019 2.97275 D3 -2.97225 -0.00005 0.00000 0.00022 0.00022 -2.97203 D4 0.00056 -0.00002 0.00000 -0.00004 -0.00004 0.00052 D5 0.58773 0.00001 0.00000 0.00022 0.00022 0.58795 D6 -2.95403 -0.00001 0.00000 0.00024 0.00024 -2.95379 D7 -2.72424 0.00005 0.00000 0.00046 0.00046 -2.72378 D8 0.01719 0.00003 0.00000 0.00047 0.00047 0.01766 D9 -0.58768 0.00001 0.00000 0.00006 0.00006 -0.58762 D10 2.95359 0.00002 0.00000 0.00025 0.00025 2.95384 D11 2.72343 -0.00002 0.00000 0.00032 0.00032 2.72374 D12 -0.01849 -0.00001 0.00000 0.00051 0.00051 -0.01799 D13 0.56249 0.00001 0.00000 -0.00123 -0.00123 0.56126 D14 2.72219 0.00007 0.00000 -0.00138 -0.00138 2.72080 D15 -1.54464 0.00003 0.00000 -0.00144 -0.00144 -1.54607 D16 -2.96435 -0.00001 0.00000 -0.00147 -0.00147 -2.96582 D17 -0.80465 0.00005 0.00000 -0.00162 -0.00162 -0.80627 D18 1.21171 0.00001 0.00000 -0.00168 -0.00168 1.21004 D19 -0.00051 -0.00002 0.00000 0.00177 0.00177 0.00125 D20 2.16090 -0.00001 0.00000 0.00166 0.00166 2.16257 D21 -2.09152 -0.00002 0.00000 0.00177 0.00177 -2.08975 D22 -2.16131 0.00000 0.00000 0.00185 0.00185 -2.15946 D23 0.00011 0.00000 0.00000 0.00174 0.00175 0.00185 D24 2.03087 0.00000 0.00000 0.00186 0.00186 2.03273 D25 2.09075 0.00000 0.00000 0.00187 0.00187 2.09261 D26 -2.03102 0.00000 0.00000 0.00176 0.00176 -2.02926 D27 -0.00026 0.00000 0.00000 0.00187 0.00187 0.00162 D28 -0.59129 0.00011 0.00000 0.00173 0.00173 -0.58956 D29 1.60465 0.00011 0.00000 0.00166 0.00165 1.60631 D30 -2.61884 0.00010 0.00000 0.00177 0.00177 -2.61706 D31 -0.56174 0.00000 0.00000 -0.00141 -0.00141 -0.56315 D32 2.96567 0.00001 0.00000 -0.00143 -0.00143 2.96424 D33 -2.72184 -0.00001 0.00000 -0.00130 -0.00130 -2.72314 D34 0.80558 0.00001 0.00000 -0.00132 -0.00132 0.80426 D35 1.54528 -0.00001 0.00000 -0.00138 -0.00138 1.54390 D36 -1.21049 0.00001 0.00000 -0.00140 -0.00140 -1.21189 D37 -0.34952 -0.00008 0.00000 -0.00233 -0.00233 -0.35185 D38 0.00410 0.00001 0.00000 0.00034 0.00034 0.00444 D39 2.68492 -0.00003 0.00000 0.00044 0.00044 2.68537 D40 -3.12871 0.00005 0.00000 0.00055 0.00055 -3.12816 D41 -0.44789 0.00001 0.00000 0.00065 0.00065 -0.44724 D42 -0.00706 -0.00003 0.00000 -0.00067 -0.00067 -0.00773 D43 3.12758 -0.00006 0.00000 -0.00083 -0.00083 3.12675 D44 0.00037 0.00002 0.00000 0.00011 0.00011 0.00048 D45 2.64763 -0.00002 0.00000 0.00076 0.00076 2.64839 D46 -2.64698 0.00002 0.00000 0.00008 0.00008 -2.64690 D47 0.00029 -0.00001 0.00000 0.00073 0.00073 0.00101 D48 2.43643 -0.00005 0.00000 0.00139 0.00139 2.43782 D49 -1.25962 -0.00007 0.00000 0.00144 0.00144 -1.25818 D50 -0.00472 -0.00004 0.00000 -0.00052 -0.00052 -0.00525 D51 3.12613 0.00000 0.00000 -0.00044 -0.00044 3.12569 D52 -2.68551 -0.00001 0.00000 -0.00110 -0.00110 -2.68660 D53 0.44535 0.00003 0.00000 -0.00101 -0.00101 0.44434 D54 0.00729 0.00004 0.00000 0.00074 0.00074 0.00803 D55 -3.12580 0.00001 0.00000 0.00067 0.00067 -3.12513 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003328 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-1.726051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099015 0.678264 -1.409147 2 6 0 -1.085331 -0.718780 -1.427419 3 6 0 0.052037 -1.372587 -0.958973 4 6 0 1.396596 -0.761049 -1.158706 5 6 0 1.381656 0.761745 -1.139841 6 6 0 0.025648 1.341644 -0.923656 7 1 0 -2.029652 1.227394 -1.618161 8 1 0 -2.004915 -1.280569 -1.651431 9 1 0 0.031785 -2.462160 -0.792794 10 1 0 2.113503 -1.146401 -0.385828 11 1 0 2.092477 1.141975 -0.358821 12 1 0 -0.015789 2.425895 -0.728962 13 1 0 1.783291 -1.113141 -2.155993 14 1 0 1.759544 1.145859 -2.128680 15 6 0 -1.516160 -1.199772 1.392709 16 6 0 -0.127006 -0.747453 1.103728 17 6 0 -0.140419 0.660898 1.121546 18 6 0 -1.537770 1.079243 1.422216 19 1 0 0.725902 -1.387058 1.344488 20 1 0 0.700467 1.310356 1.377759 21 8 0 -2.338760 -0.070028 1.572647 22 8 0 -2.059876 -2.286438 1.508036 23 8 0 -2.101328 2.152173 1.567179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 C 2.394487 1.393022 0.000000 4 C 2.891785 2.496789 1.490540 0.000000 5 C 2.496642 2.891483 2.521105 1.522984 0.000000 6 C 1.393070 2.394452 2.714589 2.521124 1.490563 7 H 1.100597 2.171570 3.395269 3.988004 3.476009 8 H 2.171723 1.100647 2.172330 3.476055 3.987685 9 H 3.394241 2.165658 1.102360 2.211420 3.512287 10 H 3.833649 3.391211 2.151581 1.122405 2.178338 11 H 3.391730 3.834419 3.293417 2.178431 1.122423 12 H 2.165697 3.394222 3.806044 3.512282 2.211577 13 H 3.474852 2.985855 2.120709 1.126092 2.170040 14 H 2.984583 3.473033 3.259810 2.169995 1.126120 15 C 3.398739 2.893110 2.831875 3.896965 4.319571 16 C 3.048280 2.706642 2.162772 2.727664 3.096343 17 C 2.706219 3.048539 2.915589 3.095787 2.727775 18 C 2.893079 3.399707 3.769485 4.319529 3.897177 19 H 3.895945 3.377962 2.400049 2.666026 3.349516 20 H 3.377058 3.895572 3.616484 3.347979 2.665202 21 O 3.314816 3.315473 3.717751 4.678748 4.678775 22 O 4.268802 3.467591 3.373638 4.624448 5.305357 23 O 3.469230 4.271093 4.841730 5.305919 4.625194 6 7 8 9 10 6 C 0.000000 7 H 2.172475 0.000000 8 H 3.395415 2.508305 0.000000 9 H 3.806060 4.306224 2.506305 0.000000 10 H 3.292229 4.931458 4.310583 2.496076 0.000000 11 H 2.151903 4.311053 4.932360 4.174275 2.288631 12 H 1.102371 2.506536 4.306442 4.888704 4.172880 13 H 3.260972 4.506207 3.825326 2.597294 1.801008 14 H 2.120569 3.824301 4.504050 4.217528 2.901254 15 C 3.768489 3.901300 3.084185 2.960774 4.042338 16 C 2.915118 3.863775 3.376633 2.561685 2.719893 17 C 2.161908 3.375813 3.864588 3.667130 3.258630 18 C 2.831297 3.083470 3.903107 4.462210 4.642662 19 H 3.616717 4.817231 4.055148 2.491108 2.230996 20 H 2.398513 4.054129 4.817465 4.403443 3.338048 21 O 3.716822 3.458339 3.459991 4.115470 4.981651 22 O 4.839991 4.703300 3.316176 3.114441 4.722658 23 O 3.374202 3.317641 4.706640 5.604616 5.697335 11 12 13 14 15 11 H 0.000000 12 H 2.496045 0.000000 13 H 2.900167 4.218754 0.000000 14 H 1.800906 2.597983 2.259290 0.000000 15 C 4.644770 4.460724 4.846355 5.350925 0.000000 16 C 3.261148 3.666232 3.795884 4.194301 1.489245 17 C 2.721901 2.560299 4.194059 3.795922 2.329867 18 C 4.044097 2.959301 5.351595 4.846192 2.279308 19 H 3.341375 4.403170 3.666942 4.421196 2.250387 20 H 2.231984 2.489121 4.419643 3.666581 3.348790 21 O 4.983510 4.113785 5.655276 5.654582 1.409032 22 O 5.699228 5.602547 5.437983 6.292403 1.220562 23 O 4.724190 3.113945 6.294009 5.438600 3.407109 16 17 18 19 20 16 C 0.000000 17 C 1.408527 0.000000 18 C 2.329916 1.489297 0.000000 19 H 1.092937 2.234801 3.348566 0.000000 20 H 2.234811 1.092945 2.250576 2.697738 0.000000 21 O 2.360222 2.360179 1.408913 3.343468 3.343701 22 O 2.503582 3.538428 3.407017 2.931926 4.535790 23 O 3.538441 2.503529 1.220570 4.535303 2.931653 21 22 23 21 O 0.000000 22 O 2.234821 0.000000 23 O 2.234856 4.439198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846234 -0.697992 1.436473 2 6 0 0.847269 0.699238 1.435834 3 6 0 1.304596 1.357112 0.296288 4 6 0 2.401945 0.760251 -0.516911 5 6 0 2.401547 -0.762732 -0.515458 6 6 0 1.302853 -1.357477 0.297516 7 1 0 0.348429 -1.252691 2.246296 8 1 0 0.350740 1.255613 2.245358 9 1 0 1.155460 2.444231 0.190808 10 1 0 2.351307 1.142022 -1.571178 11 1 0 2.352665 -1.146608 -1.569063 12 1 0 1.152122 -2.444471 0.192894 13 1 0 3.377099 1.128598 -0.090908 14 1 0 3.375872 -1.130689 -0.087153 15 6 0 -1.466835 1.140014 -0.243668 16 6 0 -0.277162 0.703901 -1.026186 17 6 0 -0.277510 -0.704626 -1.025392 18 6 0 -1.467809 -1.139294 -0.242922 19 1 0 0.142003 1.347960 -1.803361 20 1 0 0.142125 -1.349778 -1.801416 21 8 0 -2.155991 0.000732 0.217277 22 8 0 -1.948098 2.220197 0.058592 23 8 0 -1.950737 -2.219000 0.058415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577929 0.8579092 0.6508326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6060057008 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515044625329E-01 A.U. after 11 cycles Convg = 0.9724D-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 -0.000018414 -0.000045645 0.000036930 2 6 -0.000037265 0.000003232 0.000010739 3 6 0.000025471 0.000017686 0.000017306 4 6 -0.000023624 0.000022471 0.000034677 5 6 -0.000004471 0.000004127 -0.000019603 6 6 -0.000000084 -0.000001387 -0.000005147 7 1 0.000001453 0.000043878 -0.000023556 8 1 0.000011722 -0.000006882 -0.000003999 9 1 -0.000008250 0.000004116 0.000030341 10 1 0.000043686 -0.000009791 -0.000005730 11 1 -0.000002927 -0.000003681 0.000005461 12 1 0.000004682 -0.000001651 -0.000005121 13 1 -0.000002789 0.000003866 -0.000001889 14 1 -0.000000757 -0.000003798 -0.000001075 15 6 -0.000020511 0.000053457 -0.000077992 16 6 -0.000032511 -0.000022935 0.000014472 17 6 -0.000008668 0.000007520 -0.000020421 18 6 0.000059592 -0.000024733 0.000042814 19 1 0.000002341 -0.000002835 -0.000047341 20 1 -0.000004710 -0.000003600 0.000027899 21 8 -0.000002998 -0.000026595 -0.000049013 22 8 0.000019840 0.000002759 0.000053724 23 8 -0.000000808 -0.000009579 -0.000013474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077992 RMS 0.000024846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083087 RMS 0.000026318 Search for a saddle point. Step number 48 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25256 0.00192 0.00598 0.01011 0.01298 Eigenvalues --- 0.01376 0.02108 0.02323 0.02954 0.03141 Eigenvalues --- 0.03356 0.03856 0.04311 0.04487 0.04651 Eigenvalues --- 0.05294 0.05460 0.06217 0.06486 0.07668 Eigenvalues --- 0.08600 0.08883 0.09470 0.10038 0.10422 Eigenvalues --- 0.10864 0.11189 0.12193 0.13686 0.14470 Eigenvalues --- 0.17466 0.18535 0.19571 0.21527 0.24522 Eigenvalues --- 0.26751 0.29255 0.31481 0.31725 0.32425 Eigenvalues --- 0.33124 0.34107 0.34884 0.35558 0.36520 Eigenvalues --- 0.37081 0.38119 0.39489 0.40574 0.41496 Eigenvalues --- 0.43342 0.46303 0.48322 0.52473 0.59277 Eigenvalues --- 0.67413 0.73237 0.88309 1.01176 1.18738 Eigenvalues --- 1.22090 1.96544 6.59492 Eigenvectors required to have negative eigenvalues: R20 D46 D5 R1 R2 1 -0.26449 -0.25481 -0.25401 0.24902 -0.20717 D13 D31 D7 D48 R15 1 -0.19756 0.19720 -0.18855 -0.18848 0.18838 RFO step: Lambda0=2.781358116D-09 Lambda=-1.65227073D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047274 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 0.00000 0.00000 -0.00009 -0.00009 2.64029 R2 2.63252 0.00001 0.00000 0.00001 0.00001 2.63253 R3 2.07983 0.00004 0.00000 0.00001 0.00001 2.07984 R4 2.63243 0.00003 0.00000 0.00004 0.00004 2.63247 R5 2.07992 -0.00001 0.00000 0.00000 0.00000 2.07992 R6 2.81671 0.00002 0.00000 0.00001 0.00001 2.81672 R7 2.08316 0.00000 0.00000 0.00001 0.00001 2.08316 R8 2.87802 -0.00001 0.00000 -0.00002 -0.00002 2.87800 R9 2.12104 0.00002 0.00000 0.00003 0.00003 2.12107 R10 2.12801 0.00000 0.00000 -0.00001 -0.00001 2.12800 R11 2.81676 0.00000 0.00000 -0.00001 -0.00001 2.81674 R12 2.12107 0.00000 0.00000 -0.00001 -0.00001 2.12106 R13 2.12806 0.00000 0.00000 0.00001 0.00001 2.12807 R14 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R15 5.82691 -0.00003 0.00000 -0.00085 -0.00085 5.82606 R16 4.21597 -0.00004 0.00000 -0.00067 -0.00067 4.21530 R17 2.81426 -0.00003 0.00000 0.00001 0.00001 2.81428 R18 2.66268 -0.00004 0.00000 -0.00006 -0.00006 2.66262 R19 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 R20 2.66173 -0.00002 0.00000 -0.00001 -0.00001 2.66172 R21 2.06535 -0.00003 0.00000 -0.00001 -0.00001 2.06535 R22 2.81436 -0.00004 0.00000 -0.00006 -0.00006 2.81431 R23 2.06537 0.00000 0.00000 -0.00002 -0.00002 2.06535 R24 2.66246 0.00000 0.00000 0.00005 0.00005 2.66252 R25 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06325 -0.00002 0.00000 -0.00001 -0.00001 2.06324 A2 2.09980 0.00004 0.00000 0.00015 0.00015 2.09995 A3 2.10743 -0.00002 0.00000 -0.00014 -0.00014 2.10729 A4 2.06335 0.00001 0.00000 0.00001 0.00001 2.06337 A5 2.09998 0.00001 0.00000 0.00006 0.00006 2.10004 A6 2.10719 -0.00001 0.00000 -0.00008 -0.00008 2.10712 A7 2.09311 0.00001 0.00000 0.00006 0.00006 2.09317 A8 2.09393 -0.00002 0.00000 0.00001 0.00001 2.09394 A9 2.02895 0.00001 0.00000 -0.00007 -0.00007 2.02888 A10 1.98201 -0.00002 0.00000 -0.00001 -0.00001 1.98200 A11 1.92095 -0.00003 0.00000 0.00001 0.00001 1.92095 A12 1.87565 0.00003 0.00000 0.00007 0.00007 1.87572 A13 1.91880 0.00007 0.00000 -0.00005 -0.00005 1.91875 A14 1.90389 -0.00002 0.00000 -0.00001 -0.00001 1.90388 A15 1.85787 -0.00003 0.00000 -0.00001 -0.00001 1.85786 A16 1.98201 0.00002 0.00000 -0.00001 -0.00001 1.98200 A17 1.91891 0.00000 0.00000 0.00002 0.00002 1.91892 A18 1.90380 -0.00001 0.00000 -0.00005 -0.00005 1.90375 A19 1.92134 0.00000 0.00000 0.00005 0.00005 1.92139 A20 1.87541 -0.00001 0.00000 -0.00008 -0.00008 1.87534 A21 1.85766 0.00001 0.00000 0.00007 0.00007 1.85773 A22 2.09282 0.00001 0.00000 -0.00009 -0.00009 2.09273 A23 2.09391 0.00000 0.00000 0.00008 0.00008 2.09398 A24 2.02914 -0.00001 0.00000 0.00002 0.00002 2.02916 A25 1.74551 -0.00008 0.00000 0.00029 0.00028 1.74580 A26 1.90268 0.00001 0.00000 0.00002 0.00002 1.90271 A27 2.35218 -0.00001 0.00000 -0.00011 -0.00011 2.35207 A28 2.02829 0.00000 0.00000 0.00009 0.00009 2.02838 A29 1.86748 0.00001 0.00000 -0.00002 -0.00002 1.86746 A30 2.10301 0.00005 0.00000 0.00001 0.00001 2.10302 A31 2.20159 -0.00006 0.00000 0.00011 0.00011 2.20170 A32 1.86748 -0.00001 0.00000 0.00001 0.00001 1.86749 A33 2.20160 0.00000 0.00000 0.00004 0.00004 2.20164 A34 2.10323 0.00000 0.00000 0.00009 0.00009 2.10331 A35 1.90269 0.00001 0.00000 0.00001 0.00001 1.90270 A36 2.35197 0.00000 0.00000 0.00002 0.00002 2.35199 A37 2.02848 -0.00001 0.00000 -0.00003 -0.00003 2.02845 A38 1.82492 -0.00004 0.00000 -0.00022 -0.00022 1.82470 A39 1.88440 -0.00002 0.00000 -0.00003 -0.00003 1.88437 D1 0.00020 -0.00002 0.00000 0.00023 0.00023 0.00043 D2 2.97275 0.00000 0.00000 0.00020 0.00020 2.97295 D3 -2.97203 -0.00004 0.00000 0.00018 0.00018 -2.97185 D4 0.00052 -0.00001 0.00000 0.00015 0.00015 0.00067 D5 0.58795 0.00000 0.00000 0.00008 0.00008 0.58803 D6 -2.95379 -0.00001 0.00000 0.00009 0.00009 -2.95370 D7 -2.72378 0.00003 0.00000 0.00016 0.00016 -2.72362 D8 0.01766 0.00002 0.00000 0.00017 0.00017 0.01783 D9 -0.58762 0.00001 0.00000 0.00001 0.00001 -0.58761 D10 2.95384 0.00001 0.00000 0.00000 0.00000 2.95383 D11 2.72374 -0.00001 0.00000 0.00002 0.00002 2.72377 D12 -0.01799 -0.00001 0.00000 0.00002 0.00002 -0.01797 D13 0.56126 0.00000 0.00000 -0.00059 -0.00059 0.56067 D14 2.72080 0.00006 0.00000 -0.00065 -0.00065 2.72015 D15 -1.54607 0.00002 0.00000 -0.00062 -0.00062 -1.54669 D16 -2.96582 0.00000 0.00000 -0.00056 -0.00056 -2.96638 D17 -0.80627 0.00005 0.00000 -0.00063 -0.00063 -0.80690 D18 1.21004 0.00002 0.00000 -0.00059 -0.00059 1.20944 D19 0.00125 -0.00002 0.00000 0.00084 0.00084 0.00209 D20 2.16257 -0.00001 0.00000 0.00091 0.00091 2.16348 D21 -2.08975 -0.00001 0.00000 0.00098 0.00098 -2.08877 D22 -2.15946 -0.00001 0.00000 0.00087 0.00087 -2.15859 D23 0.00185 0.00000 0.00000 0.00094 0.00094 0.00280 D24 2.03273 0.00000 0.00000 0.00101 0.00101 2.03374 D25 2.09261 -0.00001 0.00000 0.00092 0.00092 2.09353 D26 -2.02926 0.00000 0.00000 0.00099 0.00099 -2.02827 D27 0.00162 0.00000 0.00000 0.00105 0.00105 0.00267 D28 -0.58956 0.00007 0.00000 0.00083 0.00083 -0.58873 D29 1.60631 0.00007 0.00000 0.00079 0.00079 1.60710 D30 -2.61706 0.00006 0.00000 0.00075 0.00075 -2.61632 D31 -0.56315 0.00001 0.00000 -0.00065 -0.00065 -0.56380 D32 2.96424 0.00001 0.00000 -0.00067 -0.00067 2.96357 D33 -2.72314 0.00000 0.00000 -0.00070 -0.00070 -2.72384 D34 0.80426 0.00000 0.00000 -0.00073 -0.00073 0.80353 D35 1.54390 0.00000 0.00000 -0.00077 -0.00077 1.54314 D36 -1.21189 0.00000 0.00000 -0.00079 -0.00079 -1.21268 D37 -0.35185 -0.00008 0.00000 -0.00112 -0.00112 -0.35298 D38 0.00444 0.00001 0.00000 0.00031 0.00031 0.00476 D39 2.68537 -0.00002 0.00000 0.00054 0.00054 2.68590 D40 -3.12816 0.00004 0.00000 0.00076 0.00076 -3.12740 D41 -0.44724 0.00001 0.00000 0.00099 0.00099 -0.44625 D42 -0.00773 -0.00002 0.00000 -0.00046 -0.00046 -0.00819 D43 3.12675 -0.00005 0.00000 -0.00082 -0.00082 3.12593 D44 0.00048 0.00001 0.00000 -0.00004 -0.00004 0.00043 D45 2.64839 -0.00001 0.00000 0.00026 0.00026 2.64865 D46 -2.64690 0.00000 0.00000 -0.00025 -0.00025 -2.64715 D47 0.00101 -0.00002 0.00000 0.00006 0.00006 0.00107 D48 2.43782 -0.00005 0.00000 0.00050 0.00050 2.43832 D49 -1.25818 -0.00006 0.00000 0.00073 0.00073 -1.25745 D50 -0.00525 -0.00002 0.00000 -0.00024 -0.00024 -0.00549 D51 3.12569 0.00000 0.00000 -0.00012 -0.00012 3.12557 D52 -2.68660 0.00000 0.00000 -0.00051 -0.00051 -2.68711 D53 0.44434 0.00002 0.00000 -0.00039 -0.00039 0.44395 D54 0.00803 0.00002 0.00000 0.00043 0.00043 0.00847 D55 -3.12513 0.00001 0.00000 0.00034 0.00034 -3.12479 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001729 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-8.120873D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.393 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R8 R(4,5) 1.523 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R10 R(4,13) 1.1261 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4906 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1224 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R15 R(7,18) 3.0835 -DE/DX = 0.0 ! ! R16 R(10,19) 2.231 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,21) 1.409 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4893 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,21) 1.4089 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3094 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7468 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2215 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3199 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7332 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9264 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9732 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.2503 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.5606 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.0621 -DE/DX = 0.0 ! ! A12 A(3,4,13) 107.4669 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9391 -DE/DX = 0.0001 ! ! A14 A(5,4,13) 109.0848 -DE/DX = 0.0 ! ! A15 A(10,4,13) 106.4481 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5606 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9452 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.0798 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.0847 -DE/DX = 0.0 ! ! A20 A(6,5,14) 107.4533 -DE/DX = 0.0 ! ! A21 A(11,5,14) 106.4362 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.91 -DE/DX = 0.0 ! ! A23 A(1,6,12) 119.972 -DE/DX = 0.0 ! ! A24 A(5,6,12) 116.2612 -DE/DX = 0.0 ! ! A25 A(4,10,19) 100.0104 -DE/DX = -0.0001 ! ! A26 A(16,15,21) 109.0157 -DE/DX = 0.0 ! ! A27 A(16,15,22) 134.7701 -DE/DX = 0.0 ! ! A28 A(21,15,22) 116.2125 -DE/DX = 0.0 ! ! A29 A(15,16,17) 106.9986 -DE/DX = 0.0 ! ! A30 A(15,16,19) 120.4937 -DE/DX = 0.0 ! ! A31 A(17,16,19) 126.1419 -DE/DX = -0.0001 ! ! A32 A(16,17,18) 106.999 -DE/DX = 0.0 ! ! A33 A(16,17,20) 126.1423 -DE/DX = 0.0 ! ! A34 A(18,17,20) 120.5061 -DE/DX = 0.0 ! ! A35 A(17,18,21) 109.0163 -DE/DX = 0.0 ! ! A36 A(17,18,23) 134.7579 -DE/DX = 0.0 ! ! A37 A(21,18,23) 116.2233 -DE/DX = 0.0 ! ! A38 A(10,19,16) 104.5599 -DE/DX = 0.0 ! ! A39 A(15,21,18) 107.9684 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0114 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3259 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.2846 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0299 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.6872 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.2399 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -156.061 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 1.0119 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -33.6682 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 169.2423 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 156.059 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -1.0305 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 32.1577 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 155.8904 -DE/DX = 0.0001 ! ! D15 D(2,3,4,13) -88.5835 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -169.9288 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -46.196 -DE/DX = 0.0001 ! ! D18 D(9,3,4,13) 69.3301 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0717 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 123.9059 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -119.7337 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -123.7279 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.1062 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 116.4667 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 119.898 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -116.2679 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 0.0926 -DE/DX = 0.0 ! ! D28 D(3,4,10,19) -33.7793 -DE/DX = 0.0001 ! ! D29 D(5,4,10,19) 92.0348 -DE/DX = 0.0001 ! ! D30 D(13,4,10,19) -149.9468 -DE/DX = 0.0001 ! ! D31 D(4,5,6,1) -32.2662 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 169.8387 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -156.0244 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 46.0804 -DE/DX = 0.0 ! ! D35 D(14,5,6,1) 88.4592 -DE/DX = 0.0 ! ! D36 D(14,5,6,12) -69.4359 -DE/DX = 0.0 ! ! D37 D(4,10,19,16) -20.1597 -DE/DX = -0.0001 ! ! D38 D(21,15,16,17) 0.2547 -DE/DX = 0.0 ! ! D39 D(21,15,16,19) 153.8601 -DE/DX = 0.0 ! ! D40 D(22,15,16,17) -179.2304 -DE/DX = 0.0 ! ! D41 D(22,15,16,19) -25.625 -DE/DX = 0.0 ! ! D42 D(16,15,21,18) -0.4431 -DE/DX = 0.0 ! ! D43 D(22,15,21,18) 179.1494 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 0.0272 -DE/DX = 0.0 ! ! D45 D(15,16,17,20) 151.7413 -DE/DX = 0.0 ! ! D46 D(19,16,17,18) -151.656 -DE/DX = 0.0 ! ! D47 D(19,16,17,20) 0.0581 -DE/DX = 0.0 ! ! D48 D(15,16,19,10) 139.6768 -DE/DX = 0.0 ! ! D49 D(17,16,19,10) -72.0882 -DE/DX = -0.0001 ! ! D50 D(16,17,18,21) -0.3008 -DE/DX = 0.0 ! ! D51 D(16,17,18,23) 179.089 -DE/DX = 0.0 ! ! D52 D(20,17,18,21) -153.9311 -DE/DX = 0.0 ! ! D53 D(20,17,18,23) 25.4587 -DE/DX = 0.0 ! ! D54 D(17,18,21,15) 0.4602 -DE/DX = 0.0 ! ! D55 D(23,18,21,15) -179.0568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099015 0.678264 -1.409147 2 6 0 -1.085331 -0.718780 -1.427419 3 6 0 0.052037 -1.372587 -0.958973 4 6 0 1.396596 -0.761049 -1.158706 5 6 0 1.381656 0.761745 -1.139841 6 6 0 0.025648 1.341644 -0.923656 7 1 0 -2.029652 1.227394 -1.618161 8 1 0 -2.004915 -1.280569 -1.651431 9 1 0 0.031785 -2.462160 -0.792794 10 1 0 2.113503 -1.146401 -0.385828 11 1 0 2.092477 1.141975 -0.358821 12 1 0 -0.015789 2.425895 -0.728962 13 1 0 1.783291 -1.113141 -2.155993 14 1 0 1.759544 1.145859 -2.128680 15 6 0 -1.516160 -1.199772 1.392709 16 6 0 -0.127006 -0.747453 1.103728 17 6 0 -0.140419 0.660898 1.121546 18 6 0 -1.537770 1.079243 1.422216 19 1 0 0.725902 -1.387058 1.344488 20 1 0 0.700467 1.310356 1.377759 21 8 0 -2.338760 -0.070028 1.572647 22 8 0 -2.059876 -2.286438 1.508036 23 8 0 -2.101328 2.152173 1.567179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 C 2.394487 1.393022 0.000000 4 C 2.891785 2.496789 1.490540 0.000000 5 C 2.496642 2.891483 2.521105 1.522984 0.000000 6 C 1.393070 2.394452 2.714589 2.521124 1.490563 7 H 1.100597 2.171570 3.395269 3.988004 3.476009 8 H 2.171723 1.100647 2.172330 3.476055 3.987685 9 H 3.394241 2.165658 1.102360 2.211420 3.512287 10 H 3.833649 3.391211 2.151581 1.122405 2.178338 11 H 3.391730 3.834419 3.293417 2.178431 1.122423 12 H 2.165697 3.394222 3.806044 3.512282 2.211577 13 H 3.474852 2.985855 2.120709 1.126092 2.170040 14 H 2.984583 3.473033 3.259810 2.169995 1.126120 15 C 3.398739 2.893110 2.831875 3.896965 4.319571 16 C 3.048280 2.706642 2.162772 2.727664 3.096343 17 C 2.706219 3.048539 2.915589 3.095787 2.727775 18 C 2.893079 3.399707 3.769485 4.319529 3.897177 19 H 3.895945 3.377962 2.400049 2.666026 3.349516 20 H 3.377058 3.895572 3.616484 3.347979 2.665202 21 O 3.314816 3.315473 3.717751 4.678748 4.678775 22 O 4.268802 3.467591 3.373638 4.624448 5.305357 23 O 3.469230 4.271093 4.841730 5.305919 4.625194 6 7 8 9 10 6 C 0.000000 7 H 2.172475 0.000000 8 H 3.395415 2.508305 0.000000 9 H 3.806060 4.306224 2.506305 0.000000 10 H 3.292229 4.931458 4.310583 2.496076 0.000000 11 H 2.151903 4.311053 4.932360 4.174275 2.288631 12 H 1.102371 2.506536 4.306442 4.888704 4.172880 13 H 3.260972 4.506207 3.825326 2.597294 1.801008 14 H 2.120569 3.824301 4.504050 4.217528 2.901254 15 C 3.768489 3.901300 3.084185 2.960774 4.042338 16 C 2.915118 3.863775 3.376633 2.561685 2.719893 17 C 2.161908 3.375813 3.864588 3.667130 3.258630 18 C 2.831297 3.083470 3.903107 4.462210 4.642662 19 H 3.616717 4.817231 4.055148 2.491108 2.230996 20 H 2.398513 4.054129 4.817465 4.403443 3.338048 21 O 3.716822 3.458339 3.459991 4.115470 4.981651 22 O 4.839991 4.703300 3.316176 3.114441 4.722658 23 O 3.374202 3.317641 4.706640 5.604616 5.697335 11 12 13 14 15 11 H 0.000000 12 H 2.496045 0.000000 13 H 2.900167 4.218754 0.000000 14 H 1.800906 2.597983 2.259290 0.000000 15 C 4.644770 4.460724 4.846355 5.350925 0.000000 16 C 3.261148 3.666232 3.795884 4.194301 1.489245 17 C 2.721901 2.560299 4.194059 3.795922 2.329867 18 C 4.044097 2.959301 5.351595 4.846192 2.279308 19 H 3.341375 4.403170 3.666942 4.421196 2.250387 20 H 2.231984 2.489121 4.419643 3.666581 3.348790 21 O 4.983510 4.113785 5.655276 5.654582 1.409032 22 O 5.699228 5.602547 5.437983 6.292403 1.220562 23 O 4.724190 3.113945 6.294009 5.438600 3.407109 16 17 18 19 20 16 C 0.000000 17 C 1.408527 0.000000 18 C 2.329916 1.489297 0.000000 19 H 1.092937 2.234801 3.348566 0.000000 20 H 2.234811 1.092945 2.250576 2.697738 0.000000 21 O 2.360222 2.360179 1.408913 3.343468 3.343701 22 O 2.503582 3.538428 3.407017 2.931926 4.535790 23 O 3.538441 2.503529 1.220570 4.535303 2.931653 21 22 23 21 O 0.000000 22 O 2.234821 0.000000 23 O 2.234856 4.439198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846234 -0.697992 1.436473 2 6 0 0.847269 0.699238 1.435834 3 6 0 1.304596 1.357112 0.296288 4 6 0 2.401945 0.760251 -0.516911 5 6 0 2.401547 -0.762732 -0.515458 6 6 0 1.302853 -1.357477 0.297516 7 1 0 0.348429 -1.252691 2.246296 8 1 0 0.350740 1.255613 2.245358 9 1 0 1.155460 2.444231 0.190808 10 1 0 2.351307 1.142022 -1.571178 11 1 0 2.352665 -1.146608 -1.569063 12 1 0 1.152122 -2.444471 0.192894 13 1 0 3.377099 1.128598 -0.090908 14 1 0 3.375872 -1.130689 -0.087153 15 6 0 -1.466835 1.140014 -0.243668 16 6 0 -0.277162 0.703901 -1.026186 17 6 0 -0.277510 -0.704626 -1.025392 18 6 0 -1.467809 -1.139294 -0.242922 19 1 0 0.142003 1.347960 -1.803361 20 1 0 0.142125 -1.349778 -1.801416 21 8 0 -2.155991 0.000732 0.217277 22 8 0 -1.948098 2.220197 0.058592 23 8 0 -1.950737 -2.219000 0.058415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577929 0.8579092 0.6508326 ********************************************************************** 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 -- -1.55272 -1.45887 -1.44114 -1.36646 -1.22983 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83217 -0.81047 -0.68079 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62923 -0.60025 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54616 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45831 -0.45296 -0.44568 Alpha occ. eigenvalues -- -0.42901 -0.42333 -0.36842 -0.34507 Alpha virt. eigenvalues -- -0.03570 -0.02013 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150405 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140053 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847305 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909921 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909895 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900598 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900632 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678868 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207021 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206808 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826756 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826751 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258701 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265237 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken atomic charges: 1 1 C -0.150313 2 C -0.150405 3 C -0.083283 4 C -0.140039 5 C -0.140053 6 C -0.083407 7 H 0.152692 8 H 0.152695 9 H 0.138723 10 H 0.090079 11 H 0.090105 12 H 0.138725 13 H 0.099402 14 H 0.099368 15 C 0.321132 16 C -0.207021 17 C -0.206808 18 C 0.321112 19 H 0.173244 20 H 0.173249 21 O -0.258701 22 O -0.265237 23 O -0.265260 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002379 2 C 0.002291 3 C 0.055440 4 C 0.049441 5 C 0.049420 6 C 0.055318 15 C 0.321132 16 C -0.033777 17 C -0.033559 18 C 0.321112 21 O -0.258701 22 O -0.265237 23 O -0.265260 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8568 Y= -0.0022 Z= -1.9286 Tot= 6.1662 N-N= 4.686060057008D+02 E-N=-8.394160573789D+02 KE=-4.711668651383D+01 1|1|UNPC-CHWS-267|FTS|RAM1|ZDO|C10H10O3|RAM209|20-Mar-2012|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||cyclohexadiene manh TS A M1 opt freq||0,1|C,-1.0990153187,0.6782643185,-1.4091473769|C,-1.08533 08294,-0.7187795219,-1.4274189717|C,0.0520369534,-1.3725865123,-0.9589 732358|C,1.3965958508,-0.7610486429,-1.1587055976|C,1.3816557435,0.761 7450184,-1.1398414512|C,0.025647851,1.341644497,-0.9236555815|H,-2.029 6516523,1.2273940563,-1.618160688|H,-2.0049150302,-1.2805687695,-1.651 4305957|H,0.0317853919,-2.4621604164,-0.7927941908|H,2.1135034894,-1.1 464006588,-0.3858277945|H,2.0924765716,1.1419746748,-0.3588207482|H,-0 .0157894218,2.4258952689,-0.7289618133|H,1.7832908247,-1.113140979,-2. 1559926969|H,1.7595438889,1.1458590518,-2.1286803579|C,-1.516159562,-1 .1997715347,1.3927089478|C,-0.1270058438,-0.7474531493,1.1037275003|C, -0.1404188066,0.6608975458,1.1215464325|C,-1.5377699936,1.0792432382,1 .422215999|H,0.7259021917,-1.3870575149,1.3444875619|H,0.7004668182,1. 310355854,1.3777586082|O,-2.3387595503,-0.0700275564,1.5726473914|O,-2 .0598755845,-2.2864377436,1.508036175|O,-2.101328072,2.1521730958,1.56 71785538||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515045|RMSD=9.724e -009|RMSF=2.485e-005|Dipole=2.1603884,0.0344148,-1.1031349|PG=C01 [X(C 10H10O3)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:15:58 2012. 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; ----------------------------------- cyclohexadiene manh TS AM1 opt freq ----------------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\eneanTSpotfreqram209.chk Charge = 0 Multiplicity = 1 C,0,-1.0990153187,0.6782643185,-1.4091473769 C,0,-1.0853308294,-0.7187795219,-1.4274189717 C,0,0.0520369534,-1.3725865123,-0.9589732358 C,0,1.3965958508,-0.7610486429,-1.1587055976 C,0,1.3816557435,0.7617450184,-1.1398414512 C,0,0.025647851,1.341644497,-0.9236555815 H,0,-2.0296516523,1.2273940563,-1.618160688 H,0,-2.0049150302,-1.2805687695,-1.6514305957 H,0,0.0317853919,-2.4621604164,-0.7927941908 H,0,2.1135034894,-1.1464006588,-0.3858277945 H,0,2.0924765716,1.1419746748,-0.3588207482 H,0,-0.0157894218,2.4258952689,-0.7289618133 H,0,1.7832908247,-1.113140979,-2.1559926969 H,0,1.7595438889,1.1458590518,-2.1286803579 C,0,-1.516159562,-1.1997715347,1.3927089478 C,0,-0.1270058438,-0.7474531493,1.1037275003 C,0,-0.1404188066,0.6608975458,1.1215464325 C,0,-1.5377699936,1.0792432382,1.422215999 H,0,0.7259021917,-1.3870575149,1.3444875619 H,0,0.7004668182,1.310355854,1.3777586082 O,0,-2.3387595503,-0.0700275564,1.5726473914 O,0,-2.0598755845,-2.2864377436,1.508036175 O,0,-2.101328072,2.1521730958,1.5671785538 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1224 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4906 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(7,18) 3.0835 calculate D2E/DX2 analytically ! ! R16 R(10,19) 2.231 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.409 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4893 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2154 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3094 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7468 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2215 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3199 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7332 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9264 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9732 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.2503 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.5606 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.0621 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 107.4669 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9391 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.0848 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 106.4481 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.5606 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9452 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.0798 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.0847 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 107.4533 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 106.4362 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.91 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 119.972 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 116.2612 calculate D2E/DX2 analytically ! ! A25 A(4,10,19) 100.0104 calculate D2E/DX2 analytically ! ! A26 A(16,15,21) 109.0157 calculate D2E/DX2 analytically ! ! A27 A(16,15,22) 134.7701 calculate D2E/DX2 analytically ! ! A28 A(21,15,22) 116.2125 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 106.9986 calculate D2E/DX2 analytically ! ! A30 A(15,16,19) 120.4937 calculate D2E/DX2 analytically ! ! A31 A(17,16,19) 126.1419 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 106.999 calculate D2E/DX2 analytically ! ! A33 A(16,17,20) 126.1423 calculate D2E/DX2 analytically ! ! A34 A(18,17,20) 120.5061 calculate D2E/DX2 analytically ! ! A35 A(17,18,21) 109.0163 calculate D2E/DX2 analytically ! ! A36 A(17,18,23) 134.7579 calculate D2E/DX2 analytically ! ! A37 A(21,18,23) 116.2233 calculate D2E/DX2 analytically ! ! A38 A(10,19,16) 104.5599 calculate D2E/DX2 analytically ! ! A39 A(15,21,18) 107.9684 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0114 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3259 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2846 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0299 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.6872 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2399 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -156.061 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 1.0119 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -33.6682 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 169.2423 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 156.059 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -1.0305 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 32.1577 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 155.8904 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -88.5835 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -169.9288 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -46.196 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 69.3301 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0717 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 123.9059 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -119.7337 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -123.7279 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.1062 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 116.4667 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 119.898 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -116.2679 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 0.0926 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,19) -33.7793 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,19) 92.0348 calculate D2E/DX2 analytically ! ! D30 D(13,4,10,19) -149.9468 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -32.2662 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 169.8387 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -156.0244 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 46.0804 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,1) 88.4592 calculate D2E/DX2 analytically ! ! D36 D(14,5,6,12) -69.4359 calculate D2E/DX2 analytically ! ! D37 D(4,10,19,16) -20.1597 calculate D2E/DX2 analytically ! ! D38 D(21,15,16,17) 0.2547 calculate D2E/DX2 analytically ! ! D39 D(21,15,16,19) 153.8601 calculate D2E/DX2 analytically ! ! D40 D(22,15,16,17) -179.2304 calculate D2E/DX2 analytically ! ! D41 D(22,15,16,19) -25.625 calculate D2E/DX2 analytically ! ! D42 D(16,15,21,18) -0.4431 calculate D2E/DX2 analytically ! ! D43 D(22,15,21,18) 179.1494 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) 0.0272 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,20) 151.7413 calculate D2E/DX2 analytically ! ! D46 D(19,16,17,18) -151.656 calculate D2E/DX2 analytically ! ! D47 D(19,16,17,20) 0.0581 calculate D2E/DX2 analytically ! ! D48 D(15,16,19,10) 139.6768 calculate D2E/DX2 analytically ! ! D49 D(17,16,19,10) -72.0882 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,21) -0.3008 calculate D2E/DX2 analytically ! ! D51 D(16,17,18,23) 179.089 calculate D2E/DX2 analytically ! ! D52 D(20,17,18,21) -153.9311 calculate D2E/DX2 analytically ! ! D53 D(20,17,18,23) 25.4587 calculate D2E/DX2 analytically ! ! D54 D(17,18,21,15) 0.4602 calculate D2E/DX2 analytically ! ! D55 D(23,18,21,15) -179.0568 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099015 0.678264 -1.409147 2 6 0 -1.085331 -0.718780 -1.427419 3 6 0 0.052037 -1.372587 -0.958973 4 6 0 1.396596 -0.761049 -1.158706 5 6 0 1.381656 0.761745 -1.139841 6 6 0 0.025648 1.341644 -0.923656 7 1 0 -2.029652 1.227394 -1.618161 8 1 0 -2.004915 -1.280569 -1.651431 9 1 0 0.031785 -2.462160 -0.792794 10 1 0 2.113503 -1.146401 -0.385828 11 1 0 2.092477 1.141975 -0.358821 12 1 0 -0.015789 2.425895 -0.728962 13 1 0 1.783291 -1.113141 -2.155993 14 1 0 1.759544 1.145859 -2.128680 15 6 0 -1.516160 -1.199772 1.392709 16 6 0 -0.127006 -0.747453 1.103728 17 6 0 -0.140419 0.660898 1.121546 18 6 0 -1.537770 1.079243 1.422216 19 1 0 0.725902 -1.387058 1.344488 20 1 0 0.700467 1.310356 1.377759 21 8 0 -2.338760 -0.070028 1.572647 22 8 0 -2.059876 -2.286438 1.508036 23 8 0 -2.101328 2.152173 1.567179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 C 2.394487 1.393022 0.000000 4 C 2.891785 2.496789 1.490540 0.000000 5 C 2.496642 2.891483 2.521105 1.522984 0.000000 6 C 1.393070 2.394452 2.714589 2.521124 1.490563 7 H 1.100597 2.171570 3.395269 3.988004 3.476009 8 H 2.171723 1.100647 2.172330 3.476055 3.987685 9 H 3.394241 2.165658 1.102360 2.211420 3.512287 10 H 3.833649 3.391211 2.151581 1.122405 2.178338 11 H 3.391730 3.834419 3.293417 2.178431 1.122423 12 H 2.165697 3.394222 3.806044 3.512282 2.211577 13 H 3.474852 2.985855 2.120709 1.126092 2.170040 14 H 2.984583 3.473033 3.259810 2.169995 1.126120 15 C 3.398739 2.893110 2.831875 3.896965 4.319571 16 C 3.048280 2.706642 2.162772 2.727664 3.096343 17 C 2.706219 3.048539 2.915589 3.095787 2.727775 18 C 2.893079 3.399707 3.769485 4.319529 3.897177 19 H 3.895945 3.377962 2.400049 2.666026 3.349516 20 H 3.377058 3.895572 3.616484 3.347979 2.665202 21 O 3.314816 3.315473 3.717751 4.678748 4.678775 22 O 4.268802 3.467591 3.373638 4.624448 5.305357 23 O 3.469230 4.271093 4.841730 5.305919 4.625194 6 7 8 9 10 6 C 0.000000 7 H 2.172475 0.000000 8 H 3.395415 2.508305 0.000000 9 H 3.806060 4.306224 2.506305 0.000000 10 H 3.292229 4.931458 4.310583 2.496076 0.000000 11 H 2.151903 4.311053 4.932360 4.174275 2.288631 12 H 1.102371 2.506536 4.306442 4.888704 4.172880 13 H 3.260972 4.506207 3.825326 2.597294 1.801008 14 H 2.120569 3.824301 4.504050 4.217528 2.901254 15 C 3.768489 3.901300 3.084185 2.960774 4.042338 16 C 2.915118 3.863775 3.376633 2.561685 2.719893 17 C 2.161908 3.375813 3.864588 3.667130 3.258630 18 C 2.831297 3.083470 3.903107 4.462210 4.642662 19 H 3.616717 4.817231 4.055148 2.491108 2.230996 20 H 2.398513 4.054129 4.817465 4.403443 3.338048 21 O 3.716822 3.458339 3.459991 4.115470 4.981651 22 O 4.839991 4.703300 3.316176 3.114441 4.722658 23 O 3.374202 3.317641 4.706640 5.604616 5.697335 11 12 13 14 15 11 H 0.000000 12 H 2.496045 0.000000 13 H 2.900167 4.218754 0.000000 14 H 1.800906 2.597983 2.259290 0.000000 15 C 4.644770 4.460724 4.846355 5.350925 0.000000 16 C 3.261148 3.666232 3.795884 4.194301 1.489245 17 C 2.721901 2.560299 4.194059 3.795922 2.329867 18 C 4.044097 2.959301 5.351595 4.846192 2.279308 19 H 3.341375 4.403170 3.666942 4.421196 2.250387 20 H 2.231984 2.489121 4.419643 3.666581 3.348790 21 O 4.983510 4.113785 5.655276 5.654582 1.409032 22 O 5.699228 5.602547 5.437983 6.292403 1.220562 23 O 4.724190 3.113945 6.294009 5.438600 3.407109 16 17 18 19 20 16 C 0.000000 17 C 1.408527 0.000000 18 C 2.329916 1.489297 0.000000 19 H 1.092937 2.234801 3.348566 0.000000 20 H 2.234811 1.092945 2.250576 2.697738 0.000000 21 O 2.360222 2.360179 1.408913 3.343468 3.343701 22 O 2.503582 3.538428 3.407017 2.931926 4.535790 23 O 3.538441 2.503529 1.220570 4.535303 2.931653 21 22 23 21 O 0.000000 22 O 2.234821 0.000000 23 O 2.234856 4.439198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846234 -0.697992 1.436473 2 6 0 0.847269 0.699238 1.435834 3 6 0 1.304596 1.357112 0.296288 4 6 0 2.401945 0.760251 -0.516911 5 6 0 2.401547 -0.762732 -0.515458 6 6 0 1.302853 -1.357477 0.297516 7 1 0 0.348429 -1.252691 2.246296 8 1 0 0.350740 1.255613 2.245358 9 1 0 1.155460 2.444231 0.190808 10 1 0 2.351307 1.142022 -1.571178 11 1 0 2.352665 -1.146608 -1.569063 12 1 0 1.152122 -2.444471 0.192894 13 1 0 3.377099 1.128598 -0.090908 14 1 0 3.375872 -1.130689 -0.087153 15 6 0 -1.466835 1.140014 -0.243668 16 6 0 -0.277162 0.703901 -1.026186 17 6 0 -0.277510 -0.704626 -1.025392 18 6 0 -1.467809 -1.139294 -0.242922 19 1 0 0.142003 1.347960 -1.803361 20 1 0 0.142125 -1.349778 -1.801416 21 8 0 -2.155991 0.000732 0.217277 22 8 0 -1.948098 2.220197 0.058592 23 8 0 -1.950737 -2.219000 0.058415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577929 0.8579092 0.6508326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6060057008 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: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\eneanTSpotfreqram209.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515044625332E-01 A.U. after 2 cycles Convg = 0.1878D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.33D-09 Max=6.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55272 -1.45887 -1.44114 -1.36646 -1.22983 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83217 -0.81047 -0.68079 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62923 -0.60025 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54616 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45831 -0.45296 -0.44568 Alpha occ. eigenvalues -- -0.42901 -0.42333 -0.36842 -0.34507 Alpha virt. eigenvalues -- -0.03570 -0.02013 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150405 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083282 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140053 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847305 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909921 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909895 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900598 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900632 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678868 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207021 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206808 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826756 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826751 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258701 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265237 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken atomic charges: 1 1 C -0.150313 2 C -0.150405 3 C -0.083282 4 C -0.140039 5 C -0.140053 6 C -0.083407 7 H 0.152692 8 H 0.152695 9 H 0.138723 10 H 0.090079 11 H 0.090105 12 H 0.138725 13 H 0.099402 14 H 0.099368 15 C 0.321132 16 C -0.207021 17 C -0.206808 18 C 0.321112 19 H 0.173244 20 H 0.173249 21 O -0.258701 22 O -0.265237 23 O -0.265260 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002379 2 C 0.002291 3 C 0.055440 4 C 0.049441 5 C 0.049420 6 C 0.055318 15 C 0.321132 16 C -0.033777 17 C -0.033559 18 C 0.321112 21 O -0.258701 22 O -0.265237 23 O -0.265260 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188720 2 C -0.189246 3 C -0.066040 4 C -0.041968 5 C -0.041872 6 C -0.066668 7 H 0.147420 8 H 0.147419 9 H 0.098122 10 H 0.036044 11 H 0.036091 12 H 0.098186 13 H 0.050537 14 H 0.050482 15 C 1.114960 16 C -0.150981 17 C -0.150481 18 C 1.115080 19 H 0.116757 20 H 0.116722 21 O -0.809865 22 O -0.710902 23 O -0.711080 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041300 2 C -0.041826 3 C 0.032082 4 C 0.044613 5 C 0.044701 6 C 0.031517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114960 16 C -0.034224 17 C -0.033759 18 C 1.115080 19 H 0.000000 20 H 0.000000 21 O -0.809865 22 O -0.710902 23 O -0.711080 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8568 Y= -0.0022 Z= -1.9286 Tot= 6.1662 N-N= 4.686060057008D+02 E-N=-8.394160573638D+02 KE=-4.711668651367D+01 Exact polarizability: 98.597 0.030 121.591 0.855 0.000 82.624 Approx polarizability: 66.333 0.039 116.026 0.828 -0.001 72.221 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.6392 -0.6865 -0.2566 -0.0104 1.0871 2.2112 Low frequencies --- 2.5220 62.4258 111.7344 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.6392 62.4257 111.7344 Red. masses -- 6.7004 4.3322 6.7988 Frc consts -- 2.5687 0.0099 0.0500 IR Inten -- 71.5178 1.5330 3.4414 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 6 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 7 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 8 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 9 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 10 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.07 0.00 -0.06 11 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.06 0.00 -0.06 12 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 13 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 14 1 0.05 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 19 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 20 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 21 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 22 8 0.01 0.00 0.00 0.03 0.06 -0.19 -0.21 -0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 0.06 0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6322 166.3716 188.0925 Red. masses -- 7.1793 15.5249 2.2281 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2310 0.9952 0.4162 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 3 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.03 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 5 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 6 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.03 7 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 8 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 9 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 14 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 19 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 21 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.8575 241.3310 340.3543 Red. masses -- 4.0744 3.2169 3.0420 Frc consts -- 0.1182 0.1104 0.2076 IR Inten -- 4.7046 0.6187 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 7 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 -0.01 0.14 8 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 9 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 10 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 11 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 12 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 13 1 0.15 0.01 0.22 0.08 0.13 -0.35 -0.03 0.00 0.34 14 1 0.15 -0.01 0.21 -0.09 0.13 0.35 -0.03 0.00 0.33 15 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 19 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 22 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.3057 447.5272 492.3195 Red. masses -- 10.8544 7.7021 2.1134 Frc consts -- 0.9843 0.9089 0.3018 IR Inten -- 18.4927 0.2159 0.3112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 2 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 3 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 5 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 6 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 7 1 -0.07 0.00 0.01 -0.11 0.06 -0.02 0.53 -0.06 0.26 8 1 -0.07 0.00 0.01 0.11 0.06 0.02 -0.53 -0.06 -0.26 9 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 10 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 11 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 12 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 13 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 14 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 15 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 16 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 17 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 18 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 1 0.20 -0.01 -0.11 0.09 0.19 0.37 0.03 0.05 0.07 20 1 0.20 0.01 -0.11 -0.08 0.18 -0.37 -0.03 0.05 -0.07 21 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 23 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6716 583.2040 600.5760 Red. masses -- 6.4141 5.5398 5.4334 Frc consts -- 1.1418 1.1101 1.1547 IR Inten -- 11.8582 0.8295 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 5 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 6 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 7 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 8 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 0.00 9 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 10 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 11 1 -0.04 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 12 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 13 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 14 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 -0.16 0.13 0.28 15 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 16 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 18 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 19 1 0.31 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 22 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 23 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.9234 698.2779 732.2460 Red. masses -- 7.2685 12.1359 5.9022 Frc consts -- 1.9681 3.4864 1.8646 IR Inten -- 6.6609 1.3657 5.9643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 3 6 -0.03 -0.11 -0.02 0.00 -0.01 0.00 0.03 -0.01 0.02 4 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 5 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 6 6 -0.03 0.11 -0.02 0.00 0.01 0.00 -0.03 -0.01 -0.02 7 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 8 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 9 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 10 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 11 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 12 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 13 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 14 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 6 0.26 -0.03 0.36 0.06 0.39 0.05 0.09 0.05 0.31 16 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 17 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 18 6 0.26 0.03 0.36 0.06 -0.39 0.05 -0.09 0.05 -0.31 19 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 20 1 -0.31 -0.09 -0.15 0.02 0.25 -0.13 0.40 -0.19 0.20 21 8 -0.12 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 22 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 23 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.4244 800.2810 801.7748 Red. masses -- 6.3559 1.2578 1.1394 Frc consts -- 2.2401 0.4746 0.4316 IR Inten -- 2.2781 1.0895 62.3644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 5 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 6 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 7 1 -0.04 -0.03 0.00 0.12 0.02 0.07 0.40 -0.06 0.22 8 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 9 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.13 0.08 0.01 11 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.13 -0.08 0.01 12 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.23 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.05 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.05 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6691 895.8012 973.9937 Red. masses -- 1.5248 1.1397 1.5968 Frc consts -- 0.6952 0.5388 0.8925 IR Inten -- 1.6585 15.7398 0.1891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.03 -0.10 -0.04 0.03 2 6 0.01 0.05 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 0.00 5 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 6 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 7 1 0.18 0.01 0.01 -0.35 0.05 -0.18 0.21 -0.05 0.21 8 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 9 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.31 0.01 -0.14 10 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.08 -0.02 11 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 12 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.32 0.01 0.15 13 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 -0.12 -0.03 0.14 14 1 -0.15 0.02 0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 15 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 18 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 0.30 0.16 0.31 20 1 0.02 0.06 0.01 -0.35 0.09 -0.30 -0.30 0.15 -0.31 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7576 982.9001 995.1634 Red. masses -- 1.3123 1.4265 1.8985 Frc consts -- 0.7437 0.8120 1.1078 IR Inten -- 1.7860 6.1734 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.11 0.02 -0.07 0.04 0.06 -0.08 2 6 -0.05 0.00 0.00 0.11 0.02 0.07 -0.04 0.06 0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.02 0.00 -0.12 0.00 4 6 0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 0.04 -0.08 5 6 0.01 -0.03 -0.03 0.01 0.01 0.01 0.00 0.04 0.08 6 6 0.06 -0.04 0.05 0.01 -0.02 0.01 0.00 -0.12 0.01 7 1 0.20 -0.01 0.16 0.48 -0.03 0.26 0.10 0.08 -0.02 8 1 0.17 0.00 0.13 -0.50 -0.03 -0.27 -0.10 0.08 0.02 9 1 -0.38 -0.05 -0.22 0.21 0.03 0.15 0.26 -0.06 0.14 10 1 0.05 0.18 0.03 0.02 0.02 0.00 0.24 0.06 -0.08 11 1 0.05 -0.18 0.03 -0.02 0.04 -0.01 -0.24 0.06 0.08 12 1 -0.38 0.05 -0.23 -0.18 0.03 -0.13 -0.27 -0.06 -0.14 13 1 0.07 -0.16 0.01 -0.05 0.02 0.06 -0.11 0.13 0.14 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 0.12 0.13 -0.14 15 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 0.03 0.00 0.01 -0.06 -0.01 -0.04 17 6 0.01 0.00 0.02 -0.03 0.00 -0.02 0.06 -0.01 0.04 18 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 19 1 -0.25 -0.19 -0.27 -0.21 -0.11 -0.21 0.33 0.15 0.31 20 1 -0.24 0.18 -0.26 0.23 -0.12 0.23 -0.34 0.15 -0.32 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.6911 1060.4061 1071.4064 Red. masses -- 2.1782 1.6530 1.9828 Frc consts -- 1.4385 1.0952 1.3411 IR Inten -- 1.7603 2.3428 7.1325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 0.02 0.05 0.01 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 0.02 -0.03 -0.05 -0.04 0.04 -0.01 0.02 4 6 0.10 0.14 -0.07 0.01 0.00 0.12 -0.02 0.00 -0.04 5 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 6 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 7 1 -0.09 0.17 0.08 -0.03 0.19 0.17 -0.03 0.02 -0.02 8 1 -0.08 -0.16 0.07 0.03 0.20 -0.18 0.03 0.02 0.02 9 1 -0.25 0.09 0.45 0.22 0.01 0.07 -0.04 -0.03 -0.04 10 1 0.07 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.09 -0.17 -0.05 0.40 0.13 -0.16 -0.11 0.04 0.02 12 1 -0.26 -0.09 0.45 -0.21 0.01 -0.09 0.04 -0.03 0.04 13 1 0.08 0.17 -0.09 0.10 0.07 -0.20 -0.09 0.01 0.15 14 1 0.07 -0.16 -0.07 -0.11 0.08 0.20 0.09 0.00 -0.15 15 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 16 6 0.03 0.01 -0.05 -0.05 -0.02 0.00 -0.06 -0.03 0.09 17 6 0.03 -0.02 -0.05 0.04 -0.02 0.01 0.06 -0.03 -0.09 18 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 19 1 0.05 0.20 0.12 0.05 0.18 0.22 -0.56 0.30 0.08 20 1 0.04 -0.19 0.10 -0.06 0.19 -0.23 0.56 0.30 -0.08 21 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0326 1099.5159 1099.6844 Red. masses -- 1.6215 2.2801 1.7833 Frc consts -- 1.1434 1.6241 1.2706 IR Inten -- 5.1835 7.8221 13.9226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 -0.03 4 6 -0.03 -0.03 0.02 -0.02 -0.02 0.01 0.10 -0.01 -0.01 5 6 -0.03 0.03 0.02 0.00 0.02 0.00 -0.11 -0.01 0.02 6 6 0.03 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 0.03 7 1 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.14 -0.34 -0.19 8 1 0.03 0.03 -0.01 0.01 0.05 -0.02 -0.14 -0.34 0.19 9 1 -0.03 -0.03 -0.16 0.03 -0.01 -0.07 0.05 0.11 0.15 10 1 -0.06 0.05 0.05 0.00 -0.01 0.00 0.08 -0.25 -0.10 11 1 -0.06 -0.05 0.05 0.02 0.06 -0.02 -0.08 -0.25 0.10 12 1 -0.03 0.03 -0.16 0.04 -0.01 -0.04 -0.04 0.11 -0.16 13 1 0.05 -0.19 -0.01 -0.01 -0.01 -0.01 0.23 -0.18 -0.23 14 1 0.06 0.19 -0.01 0.03 0.04 -0.05 -0.23 -0.18 0.22 15 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 16 6 0.11 0.03 -0.07 0.12 -0.01 -0.09 -0.03 -0.02 -0.01 17 6 0.11 -0.03 -0.07 0.12 0.01 -0.09 0.05 -0.02 0.00 18 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 19 1 -0.27 0.55 0.16 0.42 -0.44 -0.29 0.05 0.09 0.12 20 1 -0.27 -0.55 0.16 0.42 0.41 -0.27 0.02 0.15 -0.16 21 8 -0.03 0.00 0.03 -0.16 -0.01 0.10 -0.01 0.06 0.01 22 8 -0.02 0.06 0.02 -0.04 0.06 0.02 0.00 -0.01 0.00 23 8 -0.02 -0.06 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4685 1170.7290 1182.0076 Red. masses -- 1.2128 1.1503 1.2229 Frc consts -- 0.9706 0.9289 1.0066 IR Inten -- 1.6727 1.5615 0.7463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 5 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 6 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 7 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 8 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 9 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 10 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 12 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 20 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5605 1204.0816 1208.8740 Red. masses -- 1.4130 1.1516 3.0536 Frc consts -- 1.2020 0.9837 2.6292 IR Inten -- 1.1217 33.7112 233.5138 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.01 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 5 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 6 6 0.03 0.08 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 7 1 -0.04 0.56 0.24 -0.06 0.29 0.14 0.02 -0.14 -0.08 8 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.15 0.08 9 1 -0.14 -0.09 0.16 -0.32 -0.01 0.46 0.19 0.00 -0.31 10 1 -0.02 -0.08 -0.01 0.06 -0.20 -0.06 -0.02 0.13 0.04 11 1 -0.02 0.07 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 12 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 13 1 -0.13 0.11 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 14 1 -0.13 -0.12 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 15 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 16 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 17 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 18 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 19 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 20 1 -0.07 0.00 -0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.16 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4122 1306.4615 1335.6689 Red. masses -- 1.1164 2.8447 1.3215 Frc consts -- 1.0121 2.8607 1.3890 IR Inten -- 2.6895 10.9296 0.0575 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 7 1 0.02 -0.04 -0.04 -0.01 0.08 0.04 -0.07 0.39 0.22 8 1 0.02 0.04 -0.03 0.01 0.08 -0.04 0.07 0.39 -0.22 9 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 10 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 11 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 12 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 13 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 16 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 19 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 20 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.3912 1391.4351 1403.8372 Red. masses -- 6.8740 1.1401 1.4387 Frc consts -- 7.8408 1.3006 1.6705 IR Inten -- 202.1250 8.2851 10.4819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.02 -0.02 2 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 -0.02 3 6 0.01 0.00 -0.01 0.01 -0.02 0.00 0.02 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.05 -0.02 -0.08 0.08 0.06 5 6 0.01 0.03 0.00 -0.03 0.05 0.02 -0.08 -0.08 0.06 6 6 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.02 0.04 0.00 7 1 0.01 -0.03 0.00 0.01 -0.04 -0.03 0.01 0.04 0.00 8 1 0.00 -0.01 0.02 -0.01 -0.04 0.02 0.01 -0.04 0.00 9 1 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.10 -0.04 -0.10 10 1 -0.32 -0.15 -0.05 -0.43 -0.23 -0.08 0.48 0.11 0.02 11 1 0.04 -0.05 0.02 0.44 -0.24 0.09 0.48 -0.11 0.03 12 1 -0.03 -0.02 0.02 -0.02 -0.01 0.01 0.10 0.04 -0.10 13 1 -0.05 -0.18 0.30 -0.07 -0.25 0.40 0.11 0.17 -0.42 14 1 0.01 -0.03 -0.04 0.07 -0.26 -0.42 0.11 -0.17 -0.42 15 6 0.31 0.20 -0.22 -0.02 -0.01 0.02 0.02 0.01 -0.01 16 6 -0.11 0.02 0.08 0.01 0.00 0.00 0.00 0.00 0.01 17 6 -0.11 -0.02 0.08 0.01 0.00 -0.01 0.00 0.00 0.01 18 6 0.31 -0.20 -0.22 -0.02 0.01 0.01 0.02 -0.01 -0.01 19 1 -0.19 0.22 0.17 0.05 -0.03 -0.01 -0.04 0.02 0.00 20 1 -0.22 -0.23 0.17 -0.02 0.00 -0.01 -0.04 -0.02 0.00 21 8 -0.25 0.00 0.17 0.02 0.00 -0.01 -0.01 0.00 0.01 22 8 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.1988 1441.3659 1479.9522 Red. masses -- 2.0900 2.3166 5.6570 Frc consts -- 2.4419 2.8356 7.3002 IR Inten -- 1.5550 3.1168 98.1598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.07 2 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 3 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 4 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 5 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 6 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 7 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 8 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 9 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 10 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.04 11 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 12 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 13 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 14 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 20 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9411 1672.5186 1695.4012 Red. masses -- 4.5386 9.5414 8.4330 Frc consts -- 6.3826 15.7255 14.2816 IR Inten -- 2.8016 13.5853 18.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 5 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 6 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 7 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 12 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3421 2175.7587 2985.6492 Red. masses -- 13.1579 12.8778 1.0862 Frc consts -- 34.1666 35.9181 5.7047 IR Inten -- 616.7768 199.5587 0.5090 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 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 15 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1632 3078.4629 3079.3571 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8252 5.8572 5.8773 IR Inten -- 11.2933 6.3237 2.0383 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 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 5 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.14 0.36 0.04 -0.18 0.52 0.04 -0.19 0.56 11 1 0.00 0.14 0.36 0.04 0.20 0.58 -0.04 -0.17 -0.51 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.51 0.20 0.21 -0.32 -0.11 -0.16 -0.38 -0.13 -0.18 14 1 0.51 -0.20 0.21 -0.36 0.12 -0.18 0.34 -0.12 0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4682 3165.4381 3179.5739 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4203 IR Inten -- 49.7597 10.4669 45.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 7 1 -0.07 -0.08 0.12 0.08 0.09 -0.13 -0.30 -0.34 0.50 8 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 0.31 -0.35 -0.52 9 1 -0.09 0.66 -0.07 -0.10 0.68 -0.07 0.02 -0.16 0.02 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.10 0.69 0.07 -0.09 -0.65 -0.07 -0.02 -0.15 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9547 3220.0735 3226.8838 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5158 6.6013 6.6714 IR Inten -- 73.8989 52.7828 86.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.31 -0.35 0.51 0.00 0.00 0.00 -0.01 -0.01 0.02 8 1 -0.30 0.34 0.49 0.00 0.00 0.00 -0.01 0.01 0.02 9 1 -0.02 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 0.02 -0.27 -0.41 0.50 0.27 0.42 -0.50 20 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.41 -0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.847702103.650522772.97284 X 0.99984 -0.00004 -0.01763 Y 0.00004 1.00000 0.00001 Z 0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04117 0.03124 Rotational constants (GHZ): 1.25779 0.85791 0.65083 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.5 (Joules/Mol) 116.08806 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.76 163.49 239.37 270.62 (Kelvin) 319.20 347.22 489.69 564.44 643.89 708.34 790.85 839.10 864.09 975.38 1004.66 1053.54 1112.78 1151.42 1153.57 1265.65 1288.86 1401.36 1411.09 1414.17 1431.82 1523.22 1525.69 1541.51 1574.07 1581.96 1582.20 1676.85 1684.42 1700.64 1728.78 1732.40 1739.30 1784.67 1879.70 1921.73 2001.90 2001.96 2019.81 2026.08 2073.80 2129.32 2222.82 2406.38 2439.30 3020.48 3130.43 4295.68 4328.07 4429.22 4430.50 4552.96 4554.35 4574.69 4589.63 4632.96 4642.76 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.704 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340392D-68 -68.468021 -157.653444 Total V=0 0.421716D+17 16.625020 38.280524 Vib (Bot) 0.351929D-82 -82.453545 -189.856304 Vib (Bot) 1 0.330703D+01 0.519438 1.196049 Vib (Bot) 2 0.183234D+01 0.263007 0.605595 Vib (Bot) 3 0.180100D+01 0.255513 0.588340 Vib (Bot) 4 0.121272D+01 0.083761 0.192866 Vib (Bot) 5 0.106479D+01 0.027263 0.062775 Vib (Bot) 6 0.890883D+00 -0.050179 -0.115542 Vib (Bot) 7 0.812004D+00 -0.090442 -0.208250 Vib (Bot) 8 0.545442D+00 -0.263252 -0.606159 Vib (Bot) 9 0.456874D+00 -0.340203 -0.783347 Vib (Bot) 10 0.383956D+00 -0.415718 -0.957226 Vib (Bot) 11 0.336103D+00 -0.473528 -1.090338 Vib (Bot) 12 0.285592D+00 -0.544253 -1.253190 Vib (Bot) 13 0.260446D+00 -0.584283 -1.345361 Vib (Bot) 14 0.248480D+00 -0.604708 -1.392392 Vib (V=0) 0.436009D+03 2.639496 6.077663 Vib (V=0) 1 0.384461D+01 0.584852 1.346672 Vib (V=0) 2 0.239934D+01 0.380091 0.875192 Vib (V=0) 3 0.236911D+01 0.374586 0.862516 Vib (V=0) 4 0.181175D+01 0.258099 0.594294 Vib (V=0) 5 0.167634D+01 0.224362 0.516612 Vib (V=0) 6 0.152160D+01 0.182301 0.419765 Vib (V=0) 7 0.145360D+01 0.162444 0.374042 Vib (V=0) 8 0.123994D+01 0.093400 0.215061 Vib (V=0) 9 0.117730D+01 0.070887 0.163223 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110247D+01 0.042365 0.097549 Vib (V=0) 12 0.107582D+01 0.031738 0.073079 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103564D+07 6.015209 13.850530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018409 -0.000045637 0.000036932 2 6 -0.000037261 0.000003222 0.000010741 3 6 0.000025467 0.000017686 0.000017293 4 6 -0.000023624 0.000022472 0.000034678 5 6 -0.000004471 0.000004127 -0.000019601 6 6 -0.000000087 -0.000001387 -0.000005155 7 1 0.000001453 0.000043877 -0.000023555 8 1 0.000011722 -0.000006882 -0.000003998 9 1 -0.000008250 0.000004116 0.000030342 10 1 0.000043686 -0.000009791 -0.000005730 11 1 -0.000002927 -0.000003681 0.000005461 12 1 0.000004682 -0.000001652 -0.000005122 13 1 -0.000002789 0.000003866 -0.000001889 14 1 -0.000000756 -0.000003797 -0.000001075 15 6 -0.000020507 0.000053454 -0.000077993 16 6 -0.000032513 -0.000022927 0.000014479 17 6 -0.000008667 0.000007512 -0.000020417 18 6 0.000059587 -0.000024735 0.000042814 19 1 0.000002341 -0.000002835 -0.000047342 20 1 -0.000004710 -0.000003599 0.000027898 21 8 -0.000002998 -0.000026592 -0.000049012 22 8 0.000019838 0.000002761 0.000053725 23 8 -0.000000806 -0.000009577 -0.000013474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077993 RMS 0.000024845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083086 RMS 0.000026317 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 --- -0.22792 0.00141 0.00509 0.00618 0.01025 Eigenvalues --- 0.01209 0.01281 0.01527 0.01565 0.02076 Eigenvalues --- 0.02656 0.02791 0.02868 0.03222 0.03879 Eigenvalues --- 0.04233 0.04409 0.04512 0.04767 0.06031 Eigenvalues --- 0.06457 0.07829 0.08658 0.08691 0.08710 Eigenvalues --- 0.10210 0.10578 0.10900 0.11247 0.11668 Eigenvalues --- 0.12707 0.14915 0.17233 0.17890 0.18965 Eigenvalues --- 0.24405 0.25343 0.29460 0.31600 0.31981 Eigenvalues --- 0.32029 0.32892 0.33647 0.35188 0.35437 Eigenvalues --- 0.35870 0.36155 0.36361 0.38860 0.39830 Eigenvalues --- 0.41287 0.42158 0.42994 0.47614 0.48920 Eigenvalues --- 0.52820 0.56030 0.61893 0.67861 0.72731 Eigenvalues --- 0.98470 1.17480 1.18658 Eigenvectors required to have negative eigenvalues: D46 R15 R16 R20 D7 1 -0.27184 0.23801 0.23517 -0.23435 -0.23035 A25 D39 R2 D48 R1 1 0.21565 0.21558 -0.20762 -0.20662 0.20469 Angle between quadratic step and forces= 74.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080095 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 0.00000 0.00000 0.00002 0.00002 2.64040 R2 2.63252 0.00001 0.00000 -0.00003 -0.00003 2.63249 R3 2.07983 0.00004 0.00000 0.00006 0.00006 2.07989 R4 2.63243 0.00003 0.00000 0.00006 0.00006 2.63249 R5 2.07992 -0.00001 0.00000 -0.00003 -0.00003 2.07989 R6 2.81671 0.00002 0.00000 -0.00002 -0.00002 2.81670 R7 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R8 2.87802 -0.00001 0.00000 -0.00003 -0.00003 2.87799 R9 2.12104 0.00002 0.00000 0.00005 0.00005 2.12109 R10 2.12801 0.00000 0.00000 0.00005 0.00005 2.12805 R11 2.81676 0.00000 0.00000 -0.00006 -0.00006 2.81670 R12 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R15 5.82691 -0.00003 0.00000 -0.00070 -0.00070 5.82622 R16 4.21597 -0.00004 0.00000 0.00177 0.00177 4.21774 R17 2.81426 -0.00003 0.00000 -0.00003 -0.00003 2.81424 R18 2.66268 -0.00004 0.00000 -0.00013 -0.00013 2.66255 R19 2.30653 -0.00001 0.00000 0.00001 0.00001 2.30654 R20 2.66173 -0.00002 0.00000 -0.00007 -0.00007 2.66166 R21 2.06535 -0.00003 0.00000 -0.00001 -0.00001 2.06534 R22 2.81436 -0.00004 0.00000 -0.00013 -0.00013 2.81424 R23 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06534 R24 2.66246 0.00000 0.00000 0.00009 0.00009 2.66255 R25 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06325 -0.00002 0.00000 0.00002 0.00002 2.06326 A2 2.09980 0.00004 0.00000 0.00033 0.00033 2.10013 A3 2.10743 -0.00002 0.00000 -0.00027 -0.00027 2.10716 A4 2.06335 0.00001 0.00000 -0.00009 -0.00009 2.06326 A5 2.09998 0.00001 0.00000 0.00015 0.00015 2.10013 A6 2.10719 -0.00001 0.00000 -0.00003 -0.00003 2.10716 A7 2.09311 0.00001 0.00000 -0.00008 -0.00009 2.09303 A8 2.09393 -0.00002 0.00000 -0.00001 -0.00001 2.09392 A9 2.02895 0.00001 0.00000 0.00012 0.00012 2.02907 A10 1.98201 -0.00002 0.00000 -0.00001 -0.00001 1.98199 A11 1.92095 -0.00003 0.00000 0.00036 0.00036 1.92130 A12 1.87565 0.00003 0.00000 -0.00019 -0.00019 1.87546 A13 1.91880 0.00007 0.00000 0.00010 0.00010 1.91890 A14 1.90389 -0.00002 0.00000 -0.00011 -0.00011 1.90377 A15 1.85787 -0.00003 0.00000 -0.00016 -0.00016 1.85771 A16 1.98201 0.00002 0.00000 -0.00001 -0.00001 1.98199 A17 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A18 1.90380 -0.00001 0.00000 -0.00003 -0.00003 1.90377 A19 1.92134 0.00000 0.00000 -0.00004 -0.00004 1.92130 A20 1.87541 -0.00001 0.00000 0.00005 0.00005 1.87546 A21 1.85766 0.00001 0.00000 0.00004 0.00004 1.85771 A22 2.09282 0.00001 0.00000 0.00020 0.00020 2.09302 A23 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A24 2.02914 -0.00001 0.00000 -0.00007 -0.00007 2.02907 A25 1.74551 -0.00008 0.00000 -0.00123 -0.00123 1.74429 A26 1.90268 0.00001 0.00000 0.00004 0.00004 1.90272 A27 2.35218 -0.00001 0.00000 -0.00015 -0.00015 2.35203 A28 2.02829 0.00000 0.00000 0.00010 0.00010 2.02839 A29 1.86748 0.00001 0.00000 0.00000 0.00000 1.86748 A30 2.10301 0.00005 0.00000 0.00028 0.00028 2.10329 A31 2.20159 -0.00006 0.00000 0.00011 0.00011 2.20171 A32 1.86748 -0.00001 0.00000 -0.00001 -0.00001 1.86748 A33 2.20160 0.00000 0.00000 0.00011 0.00011 2.20171 A34 2.10323 0.00000 0.00000 0.00006 0.00006 2.10329 A35 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A36 2.35197 0.00000 0.00000 0.00006 0.00006 2.35203 A37 2.02848 -0.00001 0.00000 -0.00009 -0.00009 2.02839 A38 1.82492 -0.00004 0.00000 0.00060 0.00060 1.82552 A39 1.88440 -0.00002 0.00000 -0.00007 -0.00007 1.88433 D1 0.00020 -0.00002 0.00000 -0.00020 -0.00020 0.00000 D2 2.97275 0.00000 0.00000 -0.00001 -0.00001 2.97273 D3 -2.97203 -0.00004 0.00000 -0.00070 -0.00070 -2.97273 D4 0.00052 -0.00001 0.00000 -0.00052 -0.00052 0.00000 D5 0.58795 0.00000 0.00000 -0.00018 -0.00018 0.58778 D6 -2.95379 -0.00001 0.00000 0.00022 0.00022 -2.95357 D7 -2.72378 0.00003 0.00000 0.00039 0.00039 -2.72338 D8 0.01766 0.00002 0.00000 0.00079 0.00079 0.01845 D9 -0.58762 0.00001 0.00000 -0.00016 -0.00016 -0.58778 D10 2.95384 0.00001 0.00000 -0.00026 -0.00026 2.95357 D11 2.72374 -0.00001 0.00000 -0.00036 -0.00036 2.72339 D12 -0.01799 -0.00001 0.00000 -0.00046 -0.00046 -0.01845 D13 0.56126 0.00000 0.00000 0.00094 0.00094 0.56220 D14 2.72080 0.00006 0.00000 0.00134 0.00134 2.72214 D15 -1.54607 0.00002 0.00000 0.00123 0.00123 -1.54485 D16 -2.96582 0.00000 0.00000 0.00102 0.00102 -2.96480 D17 -0.80627 0.00005 0.00000 0.00141 0.00141 -0.80486 D18 1.21004 0.00002 0.00000 0.00130 0.00130 1.21134 D19 0.00125 -0.00002 0.00000 -0.00125 -0.00125 0.00000 D20 2.16257 -0.00001 0.00000 -0.00131 -0.00131 2.16125 D21 -2.08975 -0.00001 0.00000 -0.00128 -0.00128 -2.09103 D22 -2.15946 -0.00001 0.00000 -0.00178 -0.00178 -2.16124 D23 0.00185 0.00000 0.00000 -0.00185 -0.00185 0.00000 D24 2.03273 0.00000 0.00000 -0.00182 -0.00182 2.03091 D25 2.09261 -0.00001 0.00000 -0.00158 -0.00158 2.09104 D26 -2.02926 0.00000 0.00000 -0.00164 -0.00164 -2.03090 D27 0.00162 0.00000 0.00000 -0.00161 -0.00161 0.00000 D28 -0.58956 0.00007 0.00000 -0.00041 -0.00041 -0.58997 D29 1.60631 0.00007 0.00000 -0.00010 -0.00010 1.60621 D30 -2.61706 0.00006 0.00000 -0.00028 -0.00028 -2.61734 D31 -0.56315 0.00001 0.00000 0.00095 0.00095 -0.56221 D32 2.96424 0.00001 0.00000 0.00055 0.00055 2.96479 D33 -2.72314 0.00000 0.00000 0.00100 0.00100 -2.72214 D34 0.80426 0.00000 0.00000 0.00060 0.00060 0.80485 D35 1.54390 0.00000 0.00000 0.00094 0.00094 1.54484 D36 -1.21189 0.00000 0.00000 0.00054 0.00054 -1.21135 D37 -0.35185 -0.00008 0.00000 0.00047 0.00047 -0.35138 D38 0.00444 0.00001 0.00000 0.00122 0.00122 0.00566 D39 2.68537 -0.00002 0.00000 0.00199 0.00199 2.68735 D40 -3.12816 0.00004 0.00000 0.00239 0.00239 -3.12578 D41 -0.44724 0.00001 0.00000 0.00315 0.00315 -0.44409 D42 -0.00773 -0.00002 0.00000 -0.00147 -0.00147 -0.00921 D43 3.12675 -0.00005 0.00000 -0.00240 -0.00240 3.12435 D44 0.00048 0.00001 0.00000 -0.00048 -0.00048 0.00000 D45 2.64839 -0.00001 0.00000 -0.00013 -0.00013 2.64825 D46 -2.64690 0.00000 0.00000 -0.00135 -0.00135 -2.64825 D47 0.00101 -0.00002 0.00000 -0.00101 -0.00101 0.00000 D48 2.43782 -0.00005 0.00000 -0.00095 -0.00095 2.43687 D49 -1.25818 -0.00006 0.00000 -0.00004 -0.00004 -1.25822 D50 -0.00525 -0.00002 0.00000 -0.00041 -0.00041 -0.00566 D51 3.12569 0.00000 0.00000 0.00008 0.00008 3.12578 D52 -2.68660 0.00000 0.00000 -0.00075 -0.00075 -2.68735 D53 0.44434 0.00002 0.00000 -0.00025 -0.00025 0.44409 D54 0.00803 0.00002 0.00000 0.00118 0.00118 0.00921 D55 -3.12513 0.00001 0.00000 0.00078 0.00078 -3.12435 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003755 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-3.399953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RAM1|ZDO|C10H10O3|RAM209|20-Mar-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||cyclohexadiene manh TS AM1 opt freq||0,1|C,-1.0990153187,0.6782643185,-1.4091473769| C,-1.0853308294,-0.7187795219,-1.4274189717|C,0.0520369534,-1.37258651 23,-0.9589732358|C,1.3965958508,-0.7610486429,-1.1587055976|C,1.381655 7435,0.7617450184,-1.1398414512|C,0.025647851,1.341644497,-0.923655581 5|H,-2.0296516523,1.2273940563,-1.618160688|H,-2.0049150302,-1.2805687 695,-1.6514305957|H,0.0317853919,-2.4621604164,-0.7927941908|H,2.11350 34894,-1.1464006588,-0.3858277945|H,2.0924765716,1.1419746748,-0.35882 07482|H,-0.0157894218,2.4258952689,-0.7289618133|H,1.7832908247,-1.113 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:16:00 2012.