Entering Link 1 = C:\G09W\l1.exe PID= 2308. 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 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ selectivity\CORRECTED\lkr_endo_opt_CORR.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Endo frozen opt CORR -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39228 -0.8662 -0.99306 C -1.02072 -0.77565 -1.43526 C -2.04534 -1.17334 -0.66386 C -1.80638 -1.6841 0.67143 C -0.57872 -1.62979 1.21267 C 0.57727 -1.02369 0.50794 H -1.17992 -0.39132 -2.45387 H 0.85999 -1.74411 -1.52082 H 0.94843 0.0486 -1.33358 H -2.66311 -2.11214 1.21201 H -0.3776 -2.0057 2.227 H 0.76714 -0.01381 0.9685 H 1.49542 -1.64262 0.6978 H -3.08803 -1.12648 -1.01033 C -1.49565 1.93468 -0.69453 C -1.07407 1.41349 0.47571 H -0.95314 2.50335 -1.45047 H -0.0901 1.43639 0.94522 C -2.94861 1.60755 -0.84952 C -2.23805 0.72909 1.12294 O -2.40061 0.11457 2.16015 O -3.79055 1.83293 -1.69817 O -3.35893 0.87253 0.28078 The following ModRedundant input section has been read: B 5 16 2.2000 F B 2 15 2.2000 F Iteration 1 RMS(Cart)= 0.05832189 RMS(Int)= 0.17757918 Iteration 2 RMS(Cart)= 0.05562530 RMS(Int)= 0.15529295 Iteration 3 RMS(Cart)= 0.05344958 RMS(Int)= 0.13471132 Iteration 4 RMS(Cart)= 0.05161008 RMS(Int)= 0.11618517 Iteration 5 RMS(Cart)= 0.05002989 RMS(Int)= 0.10033874 Iteration 6 RMS(Cart)= 0.04864388 RMS(Int)= 0.08813620 Iteration 7 RMS(Cart)= 0.03450717 RMS(Int)= 0.07952550 Iteration 8 RMS(Cart)= 0.03014511 RMS(Int)= 0.07248645 Iteration 9 RMS(Cart)= 0.02712159 RMS(Int)= 0.06677638 Iteration 10 RMS(Cart)= 0.02439368 RMS(Int)= 0.06218895 Iteration 11 RMS(Cart)= 0.02198972 RMS(Int)= 0.05854793 Iteration 12 RMS(Cart)= 0.01985754 RMS(Int)= 0.05570027 Iteration 13 RMS(Cart)= 0.01796287 RMS(Int)= 0.05351210 Iteration 14 RMS(Cart)= 0.01627531 RMS(Int)= 0.05186649 Iteration 15 RMS(Cart)= 0.01476899 RMS(Int)= 0.05066211 Iteration 16 RMS(Cart)= 0.01342169 RMS(Int)= 0.04981228 Iteration 17 RMS(Cart)= 0.01221424 RMS(Int)= 0.04924387 Iteration 18 RMS(Cart)= 0.01113006 RMS(Int)= 0.04889614 Iteration 19 RMS(Cart)= 0.01011387 RMS(Int)= 0.04871882 Iteration 20 RMS(Cart)= 0.00845181 RMS(Int)= 0.04867344 Iteration 21 RMS(Cart)= 0.00188306 RMS(Int)= 0.04867471 Iteration 22 RMS(Cart)= 0.00055879 RMS(Int)= 0.04867598 Iteration 23 RMS(Cart)= 0.00021051 RMS(Int)= 0.04867677 Iteration 24 RMS(Cart)= 0.00009406 RMS(Int)= 0.04867722 Iteration 25 RMS(Cart)= 0.00004643 RMS(Int)= 0.04867745 Iteration 26 RMS(Cart)= 0.00002349 RMS(Int)= 0.04867758 Iteration 27 RMS(Cart)= 0.00001203 RMS(Int)= 0.04867764 Iteration 28 RMS(Cart)= 0.00000618 RMS(Int)= 0.04867767 Iteration 29 RMS(Cart)= 0.00000318 RMS(Int)= 0.04867769 Iteration 30 RMS(Cart)= 0.00000164 RMS(Int)= 0.04867770 Iteration 31 RMS(Cart)= 0.00000085 RMS(Int)= 0.04867770 Iteration 1 RMS(Cart)= 0.05302643 RMS(Int)= 0.00593722 Iteration 2 RMS(Cart)= 0.00706762 RMS(Int)= 0.00624672 Iteration 3 RMS(Cart)= 0.00088492 RMS(Int)= 0.00633135 Iteration 4 RMS(Cart)= 0.00011260 RMS(Int)= 0.00634281 Iteration 5 RMS(Cart)= 0.00001438 RMS(Int)= 0.00634428 Iteration 6 RMS(Cart)= 0.00000184 RMS(Int)= 0.00634447 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00634450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 estimate D2E/DX2 ! ! R2 R(1,6) 1.5278 estimate D2E/DX2 ! ! R3 R(1,8) 1.1264 estimate D2E/DX2 ! ! R4 R(1,9) 1.1238 estimate D2E/DX2 ! ! R5 R(2,3) 1.3431 estimate D2E/DX2 ! ! R6 R(2,7) 1.1007 estimate D2E/DX2 ! ! R7 R(2,15) 2.2 Frozen ! ! R8 R(3,4) 1.4506 estimate D2E/DX2 ! ! R9 R(3,14) 1.1001 estimate D2E/DX2 ! ! R10 R(4,5) 1.3461 estimate D2E/DX2 ! ! R11 R(4,10) 1.1003 estimate D2E/DX2 ! ! R12 R(5,6) 1.47 estimate D2E/DX2 ! ! R13 R(5,11) 1.1007 estimate D2E/DX2 ! ! R14 R(5,16) 2.2 Frozen ! ! R15 R(6,12) 1.0811 estimate D2E/DX2 ! ! R16 R(6,13) 1.1237 estimate D2E/DX2 ! ! R17 R(12,18) 1.6192 estimate D2E/DX2 ! ! R18 R(15,16) 1.3471 estimate D2E/DX2 ! ! R19 R(15,17) 1.0908 estimate D2E/DX2 ! ! R20 R(15,19) 1.4977 estimate D2E/DX2 ! ! R21 R(16,18) 1.0985 estimate D2E/DX2 ! ! R22 R(16,20) 1.4979 estimate D2E/DX2 ! ! R23 R(19,22) 1.2168 estimate D2E/DX2 ! ! R24 R(19,23) 1.4094 estimate D2E/DX2 ! ! R25 R(20,21) 1.2168 estimate D2E/DX2 ! ! R26 R(20,23) 1.4095 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.2884 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.8439 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.1543 estimate D2E/DX2 ! ! A4 A(6,1,8) 108.0222 estimate D2E/DX2 ! ! A5 A(6,1,9) 109.2577 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.8873 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.1123 estimate D2E/DX2 ! ! A8 A(1,2,7) 115.9883 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.894 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.1946 estimate D2E/DX2 ! ! A11 A(2,3,14) 122.163 estimate D2E/DX2 ! ! A12 A(4,3,14) 117.6417 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.7319 estimate D2E/DX2 ! ! A14 A(3,4,10) 117.3711 estimate D2E/DX2 ! ! A15 A(5,4,10) 121.8829 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.2192 estimate D2E/DX2 ! ! A17 A(4,5,11) 121.3438 estimate D2E/DX2 ! ! A18 A(6,5,11) 115.4312 estimate D2E/DX2 ! ! A19 A(1,6,5) 113.5182 estimate D2E/DX2 ! ! A20 A(1,6,12) 115.9097 estimate D2E/DX2 ! ! A21 A(1,6,13) 105.7482 estimate D2E/DX2 ! ! A22 A(5,6,12) 100.9039 estimate D2E/DX2 ! ! A23 A(5,6,13) 114.2766 estimate D2E/DX2 ! ! A24 A(12,6,13) 106.5608 estimate D2E/DX2 ! ! A25 A(6,12,18) 120.1278 estimate D2E/DX2 ! ! A26 A(16,15,17) 130.3289 estimate D2E/DX2 ! ! A27 A(16,15,19) 108.0351 estimate D2E/DX2 ! ! A28 A(17,15,19) 121.6361 estimate D2E/DX2 ! ! A29 A(15,16,18) 130.461 estimate D2E/DX2 ! ! A30 A(15,16,20) 107.9591 estimate D2E/DX2 ! ! A31 A(18,16,20) 121.5657 estimate D2E/DX2 ! ! A32 A(12,18,16) 105.7852 estimate D2E/DX2 ! ! A33 A(15,19,22) 134.6985 estimate D2E/DX2 ! ! A34 A(15,19,23) 108.2554 estimate D2E/DX2 ! ! A35 A(22,19,23) 117.0457 estimate D2E/DX2 ! ! A36 A(16,20,21) 134.6822 estimate D2E/DX2 ! ! A37 A(16,20,23) 108.2874 estimate D2E/DX2 ! ! A38 A(21,20,23) 117.0304 estimate D2E/DX2 ! ! A39 A(19,23,20) 107.46 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -16.1579 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 164.6789 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 105.2771 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -73.8861 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -139.4639 estimate D2E/DX2 ! ! D6 D(9,1,2,7) 41.3729 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 22.9486 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -93.2038 estimate D2E/DX2 ! ! D9 D(2,1,6,13) 149.0061 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -98.3918 estimate D2E/DX2 ! ! D11 D(8,1,6,12) 145.4558 estimate D2E/DX2 ! ! D12 D(8,1,6,13) 27.6657 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 145.6796 estimate D2E/DX2 ! ! D14 D(9,1,6,12) 29.5272 estimate D2E/DX2 ! ! D15 D(9,1,6,13) -88.2629 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 1.1439 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -179.1782 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -179.742 estimate D2E/DX2 ! ! D19 D(7,2,3,14) -0.0642 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 6.3179 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -172.3414 estimate D2E/DX2 ! ! D22 D(14,3,4,5) -173.3742 estimate D2E/DX2 ! ! D23 D(14,3,4,10) 7.9664 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 2.7315 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -178.1858 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -178.6706 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 0.4121 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -17.1982 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 107.4917 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -138.5972 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 163.6692 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -71.6408 estimate D2E/DX2 ! ! D33 D(11,5,6,13) 42.2703 estimate D2E/DX2 ! ! D34 D(1,6,12,18) 65.6472 estimate D2E/DX2 ! ! D35 D(5,6,12,18) -57.4028 estimate D2E/DX2 ! ! D36 D(13,6,12,18) -177.0137 estimate D2E/DX2 ! ! D37 D(6,12,18,16) 17.2512 estimate D2E/DX2 ! ! D38 D(17,15,16,18) 0.8385 estimate D2E/DX2 ! ! D39 D(17,15,16,20) 179.4492 estimate D2E/DX2 ! ! D40 D(19,15,16,18) -179.157 estimate D2E/DX2 ! ! D41 D(19,15,16,20) -0.5463 estimate D2E/DX2 ! ! D42 D(16,15,19,22) -179.8686 estimate D2E/DX2 ! ! D43 D(16,15,19,23) 0.3822 estimate D2E/DX2 ! ! D44 D(17,15,19,22) 0.1354 estimate D2E/DX2 ! ! D45 D(17,15,19,23) -179.6137 estimate D2E/DX2 ! ! D46 D(15,16,18,12) -112.3342 estimate D2E/DX2 ! ! D47 D(20,16,18,12) 69.2169 estimate D2E/DX2 ! ! D48 D(15,16,20,21) -179.5379 estimate D2E/DX2 ! ! D49 D(15,16,20,23) 0.5396 estimate D2E/DX2 ! ! D50 D(18,16,20,21) -0.7785 estimate D2E/DX2 ! ! D51 D(18,16,20,23) 179.299 estimate D2E/DX2 ! ! D52 D(15,19,23,20) -0.0354 estimate D2E/DX2 ! ! D53 D(22,19,23,20) -179.8352 estimate D2E/DX2 ! ! D54 D(16,20,23,19) -0.289 estimate D2E/DX2 ! ! D55 D(21,20,23,19) 179.7729 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 130 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470326 -0.821947 -1.046241 2 6 0 -0.793950 -0.384404 -1.660183 3 6 0 -1.955897 -0.394838 -0.986643 4 6 0 -1.992250 -0.823149 0.398850 5 6 0 -0.854429 -1.093623 1.065321 6 6 0 0.482485 -0.924353 0.478111 7 1 0 -0.733491 -0.060908 -2.710560 8 1 0 0.724984 -1.835881 -1.465688 9 1 0 1.282039 -0.118581 -1.376967 10 1 0 -2.981288 -0.937429 0.867215 11 1 0 -0.871608 -1.447538 2.107379 12 1 0 0.828979 -0.047846 1.007705 13 1 0 1.202557 -1.751714 0.722472 14 1 0 -2.903479 -0.080547 -1.448725 15 6 0 -1.647724 1.326041 -0.571399 16 6 0 -1.020378 1.047474 0.587656 17 1 0 -1.306667 1.889157 -1.441069 18 1 0 -0.019675 1.329573 0.942321 19 6 0 -3.010890 0.707599 -0.521125 20 6 0 -1.958059 0.248677 1.439983 21 8 0 -1.897087 -0.240232 2.552560 22 8 0 -3.956429 0.656919 -1.285296 23 8 0 -3.157084 0.061783 0.723005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471993 0.000000 3 C 2.464251 1.343088 0.000000 4 C 2.855271 2.422403 1.450643 0.000000 5 C 2.507485 2.816917 2.431479 1.346096 0.000000 6 C 1.527837 2.548163 2.893371 2.478071 1.469968 7 H 2.190505 1.100726 2.139550 3.440046 3.916427 8 H 1.126431 2.109923 3.081105 3.447534 3.074329 9 H 1.123824 2.112014 3.273056 3.790898 3.388211 10 H 3.948201 3.387924 2.186921 1.100283 2.141769 11 H 3.483887 3.915457 3.443375 2.136532 1.100652 12 H 2.224086 3.140827 3.442871 2.988499 1.982633 13 H 2.128139 3.395971 3.839012 3.342716 2.186737 14 H 3.477675 2.141764 1.100095 2.189824 3.397845 15 C 3.053762 2.200000 1.796892 2.383086 3.027035 16 C 2.895955 2.674757 2.331068 2.116462 2.200000 17 H 3.265529 2.340933 2.417568 3.348422 3.922179 18 H 2.970441 3.210957 3.231633 2.969953 2.565896 19 C 3.838506 2.721166 1.595332 2.056009 3.226691 20 C 3.636564 3.371494 2.510505 1.494637 1.777678 21 O 4.346770 4.357166 3.543067 2.233229 2.006811 22 O 4.673366 3.350547 2.279806 2.980763 4.267575 23 O 4.131503 3.385716 2.138750 1.498339 2.598916 6 7 8 9 10 6 C 0.000000 7 H 3.520193 0.000000 8 H 2.160565 2.612927 0.000000 9 H 2.174827 2.417469 1.807567 0.000000 10 H 3.485584 4.315247 4.470582 4.887005 0.000000 11 H 2.182156 5.015411 3.932775 4.306389 2.499793 12 H 1.081107 4.033234 3.053777 2.428360 3.915256 13 H 1.123718 4.288685 2.241250 2.661031 4.264806 14 H 3.986158 2.510271 4.030785 4.186305 2.470603 15 C 3.271625 2.708405 4.053053 3.364428 2.995213 16 C 2.481673 3.491281 3.946675 3.243540 2.804134 17 H 3.847098 2.396433 4.243126 3.276663 4.015237 18 H 2.355385 3.973224 4.046371 3.028317 3.730428 19 C 3.983141 3.251273 4.617169 4.454691 2.152785 20 C 2.873578 4.338481 4.470685 4.309097 1.667906 21 O 3.230127 5.393194 5.056448 5.055969 2.121783 22 O 5.031300 3.596385 5.306809 5.296352 2.850640 23 O 3.778744 4.204548 4.843755 4.914085 1.024757 11 12 13 14 15 11 H 0.000000 12 H 2.461791 0.000000 13 H 2.512499 1.767508 0.000000 14 H 4.317758 4.468373 4.936236 0.000000 15 C 3.933312 3.242713 4.389849 2.079690 0.000000 16 C 2.925196 2.190042 3.577019 2.994219 1.347060 17 H 4.890224 3.782785 4.922708 2.535665 1.090755 18 H 3.129775 1.619188 3.322124 4.002732 2.223039 19 C 4.016239 4.201501 5.034669 1.221946 1.497739 20 C 2.122012 2.835907 3.808658 3.057260 2.302754 21 O 1.645412 3.139271 3.904048 4.128995 3.503500 22 O 5.045304 5.353006 6.037199 1.295866 2.507487 23 O 3.068866 3.997721 4.721784 2.191115 2.356268 16 17 18 19 20 16 C 0.000000 17 H 2.214976 0.000000 18 H 1.098532 2.765869 0.000000 19 C 2.303704 2.268646 3.387609 0.000000 20 C 1.497926 3.378750 2.274497 2.272666 0.000000 21 O 2.507519 4.564205 2.929477 3.403892 1.216789 22 O 3.504409 2.926417 4.573049 1.216786 3.404011 23 O 2.356994 3.383276 3.390978 1.409365 1.409486 21 22 23 21 O 0.000000 22 O 4.446898 0.000000 23 O 2.241891 2.241966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006238 -1.450532 -0.159531 2 6 0 -0.590761 -1.842691 -0.256488 3 6 0 0.374218 -0.962296 -0.568907 4 6 0 0.043592 0.431158 -0.799852 5 6 0 -1.204144 0.887210 -0.582716 6 6 0 -2.287574 0.047329 -0.052070 7 1 0 -0.370888 -2.905246 -0.071479 8 1 0 -2.535704 -1.839821 -1.074389 9 1 0 -2.455430 -1.976522 0.726213 10 1 0 0.843770 1.084999 -1.177783 11 1 0 -1.473436 1.935518 -0.782635 12 1 0 -2.378268 0.440176 0.951045 13 1 0 -3.282238 0.207311 -0.549854 14 1 0 1.430590 -1.257171 -0.654560 15 6 0 0.635280 -0.732300 1.193980 16 6 0 -0.219932 0.303424 1.296252 17 1 0 0.653360 -1.687452 1.720386 18 1 0 -1.097746 0.441993 1.942018 19 6 0 1.666329 -0.382477 0.165494 20 6 0 0.231676 1.370737 0.347211 21 8 0 -0.168318 2.482614 0.056848 22 8 0 2.637985 -0.948526 -0.299308 23 8 0 1.381747 0.908267 -0.323691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4721816 1.1959850 0.8102543 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 507.0596837315 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) = 0.967532684569 A.U. after 21 cycles Convg = 0.8728D-08 -V/T = 1.0200 ********************************************************************** 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 -- -1.89413 -1.56866 -1.46938 -1.41091 -1.28124 Alpha occ. eigenvalues -- -1.21742 -1.15789 -1.03227 -0.91184 -0.89001 Alpha occ. eigenvalues -- -0.86967 -0.84211 -0.76827 -0.69239 -0.67479 Alpha occ. eigenvalues -- -0.64170 -0.62667 -0.61338 -0.61324 -0.58679 Alpha occ. eigenvalues -- -0.57196 -0.56291 -0.54277 -0.51640 -0.51235 Alpha occ. eigenvalues -- -0.48999 -0.47829 -0.45393 -0.43653 -0.40982 Alpha occ. eigenvalues -- -0.39804 -0.35597 -0.33463 -0.30566 Alpha virt. eigenvalues -- -0.04121 -0.01887 0.02326 0.02855 0.04471 Alpha virt. eigenvalues -- 0.06637 0.07956 0.09192 0.10111 0.10938 Alpha virt. eigenvalues -- 0.11674 0.11816 0.12551 0.13188 0.13534 Alpha virt. eigenvalues -- 0.13998 0.14218 0.14555 0.15208 0.15562 Alpha virt. eigenvalues -- 0.15686 0.16066 0.16377 0.17049 0.17620 Alpha virt. eigenvalues -- 0.19710 0.21401 0.23633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.038898 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.446429 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.303468 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056019 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165580 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.860516 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886779 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.896840 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.633331 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.781429 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891183 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.884432 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.607912 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137282 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.358215 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815334 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809982 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.561962 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.619127 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.424645 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.423148 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.243446 Mulliken atomic charges: 1 1 C -0.154044 2 C -0.038898 3 C -0.446429 4 C -0.303468 5 C -0.056019 6 C -0.165580 7 H 0.139484 8 H 0.113221 9 H 0.103160 10 H 0.366669 11 H 0.218571 12 H 0.108817 13 H 0.115568 14 H 0.392088 15 C -0.137282 16 C -0.358215 17 H 0.184666 18 H 0.190018 19 C 0.438038 20 C 0.380873 21 O -0.424645 22 O -0.423148 23 O -0.243446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062338 2 C 0.100586 3 C -0.054340 4 C -0.303468 5 C 0.162552 6 C 0.058805 15 C 0.047384 16 C -0.168197 19 C 0.438038 20 C 0.380873 21 O -0.424645 22 O -0.423148 23 O 0.123223 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5413 Y= -3.7489 Z= 0.9767 Tot= 5.9692 N-N= 5.070596837315D+02 E-N=-9.116304714239D+02 KE=-4.828976474334D+01 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 0.013442654 -0.000777332 0.002297291 2 6 0.039756187 -0.038085689 -0.042167827 3 6 0.143360984 -0.165046391 -0.073414327 4 6 0.178004558 -0.356088841 -0.171229397 5 6 0.150350980 -0.156096348 -0.047626440 6 6 0.009528733 -0.032781567 -0.026407079 7 1 -0.000580205 -0.001953340 -0.003044754 8 1 -0.000073203 -0.000431049 -0.001155684 9 1 0.001764786 0.000020600 0.000943839 10 1 -0.118065856 -0.202772825 0.032533961 11 1 0.030505234 -0.047352203 0.006084468 12 1 0.033573087 0.017258319 0.007090885 13 1 -0.004650149 -0.004003831 0.005309005 14 1 -0.011825028 -0.116401849 -0.150429983 15 6 0.015539241 0.123857815 0.010532198 16 6 0.029430331 0.154324023 0.058250747 17 1 -0.002086532 0.008965406 0.000305063 18 1 -0.013217713 0.013769083 -0.000924715 19 6 -0.052602625 0.194329798 0.103752528 20 6 0.085405706 0.194008269 0.109538329 21 8 -0.077984614 0.074560179 0.198956700 22 8 -0.187105309 0.067138847 -0.060408559 23 8 -0.262471246 0.273558925 0.041213751 ------------------------------------------------------------------- Cartesian Forces: Max 0.356088841 RMS 0.106767267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.933243628 RMS 0.354200401 Search for a local minimum. Step number 1 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00400 0.00757 0.00943 0.00978 Eigenvalues --- 0.01219 0.01435 0.01558 0.01660 0.01712 Eigenvalues --- 0.01872 0.02106 0.02116 0.02138 0.02406 Eigenvalues --- 0.03645 0.04052 0.04929 0.05551 0.05849 Eigenvalues --- 0.07949 0.08123 0.10088 0.11578 0.15945 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.19359 0.21468 0.21995 0.22734 Eigenvalues --- 0.24749 0.25000 0.25000 0.28867 0.30920 Eigenvalues --- 0.31090 0.31179 0.31190 0.32427 0.33602 Eigenvalues --- 0.33610 0.33651 0.33672 0.33778 0.34014 Eigenvalues --- 0.34709 0.34726 0.35234 0.37281 0.41730 Eigenvalues --- 0.42964 0.53321 0.53675 0.55163 0.96820 Eigenvalues --- 0.968211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- first point. Steepest descent instead of Quadratic search. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.22512132 RMS(Int)= 0.03366442 Iteration 2 RMS(Cart)= 0.20981852 RMS(Int)= 0.01745832 Iteration 3 RMS(Cart)= 0.04253963 RMS(Int)= 0.00375196 Iteration 4 RMS(Cart)= 0.00223020 RMS(Int)= 0.00368964 Iteration 5 RMS(Cart)= 0.00003467 RMS(Int)= 0.00368963 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.00368963 Iteration 1 RMS(Cart)= 0.00161449 RMS(Int)= 0.00012234 Iteration 2 RMS(Cart)= 0.00010869 RMS(Int)= 0.00012624 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00012697 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00012705 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78166 0.12803 0.00000 0.02200 0.02368 2.80534 R2 2.88719 -0.03610 0.00000 -0.00577 -0.00645 2.88074 R3 2.12865 0.00080 0.00000 0.00014 0.00014 2.12879 R4 2.12372 0.00101 0.00000 0.00018 0.00018 2.12390 R5 2.53807 -0.34276 0.00000 -0.06141 -0.06187 2.47620 R6 2.08007 0.00230 0.00000 0.00041 0.00041 2.08048 R7 4.15740 0.86889 0.00000 0.00000 0.00000 4.15740 R8 2.74132 -0.07242 0.00000 -0.01306 -0.01404 2.72728 R9 2.07888 0.04012 0.00000 0.00717 0.00717 2.08605 R10 2.54375 -0.06227 0.00000 -0.01090 -0.01153 2.53222 R11 2.07923 0.14104 0.00000 0.02521 0.02521 2.10445 R12 2.77784 -0.23641 0.00000 -0.04379 -0.04391 2.73392 R13 2.07993 0.02051 0.00000 0.00367 0.00367 2.08360 R14 4.15740 1.00914 0.00000 0.00000 0.00000 4.15740 R15 2.04300 -0.31422 0.00000 -0.06424 -0.07047 1.97253 R16 2.12352 0.00112 0.00000 0.00020 0.00020 2.12372 R17 3.05982 -0.45353 0.00000 -0.09220 -0.09983 2.95999 R18 2.54557 0.15068 0.00000 0.02677 0.02717 2.57275 R19 2.06123 0.00373 0.00000 0.00067 0.00067 2.06190 R20 2.83032 0.09358 0.00000 0.01672 0.01669 2.84700 R21 2.07593 0.09959 0.00000 0.01947 0.01822 2.09415 R22 2.83067 0.04880 0.00000 0.00876 0.00863 2.83930 R23 2.29939 0.18054 0.00000 0.03228 0.03228 2.33167 R24 2.66331 0.05152 0.00000 0.00917 0.00939 2.67270 R25 2.29940 0.14805 0.00000 0.02647 0.02647 2.32587 R26 2.66354 0.21587 0.00000 0.03857 0.03875 2.70229 A1 2.02962 0.05982 0.00000 0.01208 0.00972 2.03933 A2 1.88223 -0.12987 0.00000 -0.02252 -0.02139 1.86084 A3 1.88765 0.09309 0.00000 0.01509 0.01547 1.90312 A4 1.88534 0.09915 0.00000 0.01628 0.01691 1.90225 A5 1.90691 -0.13242 0.00000 -0.02300 -0.02223 1.88467 A6 1.86554 0.00642 0.00000 0.00132 0.00117 1.86671 A7 2.13126 0.03241 0.00000 0.00565 0.00635 2.13762 A8 2.02438 -0.01768 0.00000 -0.00309 -0.00389 2.02048 A9 2.12745 -0.01812 0.00000 -0.00314 -0.00394 2.12351 A10 2.09779 -0.08691 0.00000 -0.01590 -0.01636 2.08143 A11 2.13215 -0.06158 0.00000 -0.01083 -0.01060 2.12154 A12 2.05323 0.14861 0.00000 0.02675 0.02698 2.08021 A13 2.10717 -0.00164 0.00000 -0.00016 -0.00106 2.10611 A14 2.04851 0.04019 0.00000 0.00710 0.00755 2.05607 A15 2.12726 -0.03728 0.00000 -0.00674 -0.00633 2.12093 A16 2.15058 0.21307 0.00000 0.03901 0.03915 2.18973 A17 2.11785 -0.07328 0.00000 -0.01353 -0.01397 2.10388 A18 2.01465 -0.13664 0.00000 -0.02490 -0.02543 1.98923 A19 1.98127 -0.20968 0.00000 -0.03843 -0.03780 1.94347 A20 2.02301 -0.59083 0.00000 -0.09898 -0.09710 1.92591 A21 1.84566 0.25687 0.00000 0.04255 0.04278 1.88844 A22 1.76111 0.63952 0.00000 0.10548 0.09935 1.86045 A23 1.99450 -0.05315 0.00000 -0.00338 -0.00204 1.99247 A24 1.85984 -0.06849 0.00000 -0.01105 -0.00920 1.85064 A25 2.09663 -0.12739 0.00000 -0.04936 -0.07974 2.01689 A26 2.27467 -0.00988 0.00000 -0.00180 -0.00201 2.27265 A27 1.88557 0.02016 0.00000 0.00368 0.00286 1.88843 A28 2.12295 -0.01030 0.00000 -0.00188 -0.00204 2.12091 A29 2.27697 -0.16052 0.00000 -0.02847 -0.03326 2.24371 A30 1.88424 0.02437 0.00000 0.00430 0.00504 1.88928 A31 2.12172 0.12671 0.00000 0.02247 0.02366 2.14538 A32 1.84630 1.05853 0.00000 0.16795 0.14901 1.99531 A33 2.35093 0.04093 0.00000 0.00732 0.00727 2.35820 A34 1.88941 -0.03805 0.00000 -0.00682 -0.00681 1.88260 A35 2.04283 -0.00321 0.00000 -0.00057 -0.00062 2.04221 A36 2.35065 0.06220 0.00000 0.01110 0.01034 2.36099 A37 1.88997 -0.06560 0.00000 -0.01169 -0.01257 1.87740 A38 2.04257 0.00385 0.00000 0.00067 -0.00008 2.04249 A39 1.87553 0.06109 0.00000 0.01088 0.01123 1.88677 D1 -0.28201 -0.30035 0.00000 -0.05149 -0.05133 -0.33334 D2 2.87419 -0.04117 0.00000 -0.00644 -0.00651 2.86768 D3 1.83743 -0.23098 0.00000 -0.03950 -0.03940 1.79803 D4 -1.28956 0.02820 0.00000 0.00555 0.00542 -1.28413 D5 -2.43410 -0.24274 0.00000 -0.04183 -0.04136 -2.47546 D6 0.72209 0.01644 0.00000 0.00322 0.00346 0.72556 D7 0.40053 -0.03389 0.00000 -0.00885 -0.00993 0.39060 D8 -1.62671 -0.29645 0.00000 -0.04814 -0.04510 -1.67181 D9 2.60065 -0.05036 0.00000 -0.00711 -0.00680 2.59385 D10 -1.71726 0.01810 0.00000 -0.00029 -0.00180 -1.71906 D11 2.53868 -0.24446 0.00000 -0.03958 -0.03698 2.50171 D12 0.48286 0.00163 0.00000 0.00145 0.00132 0.48418 D13 2.54259 0.02669 0.00000 0.00147 -0.00036 2.54223 D14 0.51535 -0.23587 0.00000 -0.03782 -0.03553 0.47982 D15 -1.54048 0.01022 0.00000 0.00321 0.00277 -1.53771 D16 0.01997 0.25986 0.00000 0.04619 0.04643 0.06639 D17 -3.12725 0.28731 0.00000 0.05052 0.04984 -3.07741 D18 -3.13709 -0.01449 0.00000 -0.00150 -0.00099 -3.13808 D19 -0.00112 0.01296 0.00000 0.00283 0.00242 0.00130 D20 0.11027 0.06904 0.00000 0.01101 0.00997 0.12023 D21 -3.00792 0.00903 0.00000 0.00150 -0.00020 -3.00813 D22 -3.02595 0.04344 0.00000 0.00698 0.00675 -3.01920 D23 0.13904 -0.01657 0.00000 -0.00253 -0.00342 0.13562 D24 0.04767 -0.35656 0.00000 -0.06298 -0.06499 -0.01732 D25 -3.10993 -0.10869 0.00000 -0.01734 -0.01903 -3.12896 D26 -3.11839 -0.29272 0.00000 -0.05284 -0.05425 3.11054 D27 0.00719 -0.04485 0.00000 -0.00720 -0.00829 -0.00110 D28 -0.30017 0.33541 0.00000 0.06151 0.06253 -0.23763 D29 1.87608 -0.07098 0.00000 -0.00944 -0.01231 1.86378 D30 -2.41898 0.19711 0.00000 0.03728 0.03665 -2.38232 D31 2.85657 0.10069 0.00000 0.01830 0.01916 2.87573 D32 -1.25037 -0.30569 0.00000 -0.05266 -0.05568 -1.30605 D33 0.73776 -0.03761 0.00000 -0.00594 -0.00672 0.73104 D34 1.14576 -0.12745 0.00000 -0.01160 -0.01685 1.12890 D35 -1.00187 0.00399 0.00000 0.01568 0.01811 -0.98376 D36 -3.08947 -0.19880 0.00000 -0.02386 -0.02370 -3.11317 D37 0.30109 1.93324 0.00000 0.35815 0.34881 0.64990 D38 0.01463 0.32851 0.00000 0.05935 0.05784 0.07248 D39 3.13198 -0.12722 0.00000 -0.02311 -0.02226 3.10972 D40 -3.12688 0.62513 0.00000 0.11234 0.11057 -3.01631 D41 -0.00953 0.16940 0.00000 0.02988 0.03046 0.02092 D42 -3.13930 -0.19396 0.00000 -0.03460 -0.03455 3.10933 D43 0.00667 -0.09763 0.00000 -0.01717 -0.01753 -0.01085 D44 0.00236 0.07162 0.00000 0.01285 0.01267 0.01504 D45 -3.13485 0.16796 0.00000 0.03027 0.02970 -3.10515 D46 -1.96060 1.19542 0.00000 0.21073 0.21376 -1.74684 D47 1.20806 1.70616 0.00000 0.30314 0.30481 1.51288 D48 -3.13353 0.25280 0.00000 0.04556 0.04613 -3.08739 D49 0.00942 -0.18916 0.00000 -0.03341 -0.03345 -0.02403 D50 -0.01359 -0.15878 0.00000 -0.02890 -0.02941 -0.04300 D51 3.12936 -0.60074 0.00000 -0.10787 -0.10899 3.02037 D52 -0.00062 -0.02313 0.00000 -0.00415 -0.00389 -0.00451 D53 -3.13872 0.05361 0.00000 0.00973 0.00957 -3.12915 D54 -0.00504 0.12394 0.00000 0.02194 0.02188 0.01684 D55 3.13763 -0.22890 0.00000 -0.04111 -0.04097 3.09666 Item Value Threshold Converged? Maximum Force 2.003353 0.000450 NO RMS Force 0.334569 0.000300 NO Maximum Displacement 1.995156 0.001800 NO RMS Displacement 0.446249 0.001200 NO Predicted change in Energy=-2.325073D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666228 -0.752300 -1.058416 2 6 0 -0.537817 -0.273354 -1.782776 3 6 0 -1.750439 -0.426751 -1.310521 4 6 0 -1.929461 -1.009742 -0.002491 5 6 0 -0.873793 -1.265433 0.782218 6 6 0 0.509369 -1.024256 0.433328 7 1 0 -0.355310 0.169705 -2.773970 8 1 0 0.995010 -1.699907 -1.571216 9 1 0 1.494746 -0.004261 -1.189532 10 1 0 -2.967576 -1.248953 0.321944 11 1 0 -1.012057 -1.721816 1.776355 12 1 0 0.816423 -0.194836 0.987702 13 1 0 1.206738 -1.859987 0.712988 14 1 0 -2.638857 -0.118632 -1.888752 15 6 0 -1.864367 0.887513 -0.466473 16 6 0 -1.127361 0.917411 0.677837 17 1 0 -1.551836 0.975169 -1.508182 18 1 0 -0.040940 1.101812 0.795043 19 6 0 -3.318055 0.775225 -0.087092 20 6 0 -2.065667 0.796340 1.845063 21 8 0 -1.944920 0.815559 3.069770 22 8 0 -4.383457 0.739281 -0.708422 23 8 0 -3.395616 0.726449 1.324271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484523 0.000000 3 C 2.451493 1.310347 0.000000 4 C 2.814046 2.376627 1.443215 0.000000 5 C 2.454161 2.770613 2.418978 1.339993 0.000000 6 C 1.524423 2.563507 2.916291 2.477507 1.446730 7 H 2.199262 1.100943 2.108039 3.398550 3.869744 8 H 1.126508 2.104606 3.037496 3.389654 3.036419 9 H 1.123920 2.134400 3.274808 3.761017 3.329915 10 H 3.918749 3.359370 2.195992 1.113626 2.143841 11 H 3.434026 3.871738 3.428003 2.124376 1.102593 12 H 2.126012 3.084749 3.453172 3.030583 2.011276 13 H 2.158008 3.433615 3.859230 3.327247 2.164924 14 H 3.466205 2.109393 1.103891 2.203475 3.400689 15 C 3.072994 2.200000 1.566106 1.954250 2.678739 16 C 3.003243 2.796444 2.479630 2.195479 2.200000 17 H 2.847147 1.631700 1.429648 2.519837 3.275053 18 H 2.715351 2.963632 3.113245 2.942997 2.509514 19 C 4.376221 3.421197 2.323563 2.263064 3.300667 20 C 4.276883 4.079189 3.398974 2.587265 2.607894 21 O 5.130127 5.168450 4.557204 3.573619 3.272726 22 O 5.276990 4.119298 2.941927 3.095079 4.307973 23 O 4.935836 4.338244 3.313398 2.631400 3.258989 6 7 8 9 10 6 C 0.000000 7 H 3.529869 0.000000 8 H 2.170379 2.601044 0.000000 9 H 2.155234 2.442011 1.808489 0.000000 10 H 3.485978 4.291994 4.414692 4.873001 0.000000 11 H 2.145938 4.971381 3.903208 4.246239 2.482532 12 H 1.043816 3.956770 2.974087 2.288403 3.984099 13 H 1.123824 4.326491 2.299574 2.673247 4.236883 14 H 4.015413 2.466037 3.975707 4.193884 2.504568 15 C 3.177912 2.849043 4.011388 3.549890 2.530447 16 C 2.551223 3.615259 4.051302 3.348431 2.864644 17 H 3.466371 1.919027 3.694107 3.215973 3.209424 18 H 2.225723 3.702095 3.810774 2.742311 3.783532 19 C 4.261237 4.045223 5.189550 4.998603 2.094622 20 C 3.455195 4.965225 5.222064 4.746185 2.704913 21 O 4.044661 6.090426 6.042310 5.535799 3.585886 22 O 5.324791 4.562551 5.968413 5.944543 2.649424 23 O 4.371231 5.133129 5.792119 5.546962 2.256122 11 12 13 14 15 11 H 0.000000 12 H 2.509378 0.000000 13 H 2.464324 1.732208 0.000000 14 H 4.318529 4.496527 4.958828 0.000000 15 C 3.544758 3.236161 4.286207 1.906578 0.000000 16 C 2.861040 2.260841 3.628111 3.153631 1.361439 17 H 4.284072 3.634143 4.536677 1.588347 1.091108 18 H 3.143074 1.566360 3.214917 3.929556 2.227607 19 C 3.876245 4.380651 5.297001 2.122798 1.506569 20 C 2.730553 3.166060 4.364207 3.886785 2.322075 21 O 2.996903 3.602904 4.758773 5.093251 3.537893 22 O 4.857721 5.548708 6.326680 2.274384 2.535021 23 O 3.446699 4.324733 5.314601 3.407399 2.361659 16 17 18 19 20 16 C 0.000000 17 H 2.227599 0.000000 18 H 1.108175 2.757479 0.000000 19 C 2.324753 2.275743 3.409443 0.000000 20 C 1.502495 3.397095 2.301168 2.302638 0.000000 21 O 2.529846 4.597569 2.980179 3.442805 1.230796 22 O 3.543390 2.951836 4.609695 1.233866 3.449013 23 O 2.366290 3.388832 3.416846 1.414334 1.429991 21 22 23 21 O 0.000000 22 O 4.497446 0.000000 23 O 2.271393 2.260052 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752594 -0.058839 -0.250079 2 6 0 1.893913 -1.265600 -0.351092 3 6 0 0.755206 -1.374386 0.288065 4 6 0 0.268939 -0.254945 1.058301 5 6 0 0.895420 0.928761 1.014222 6 6 0 2.087844 1.219307 0.248236 7 1 0 2.300331 -2.093133 -0.952831 8 1 0 3.601281 -0.324294 0.441502 9 1 0 3.204634 0.154831 -1.256657 10 1 0 -0.630769 -0.414140 1.694968 11 1 0 0.529078 1.779249 1.612699 12 1 0 1.787622 1.810364 -0.558033 13 1 0 2.856826 1.820901 0.804772 14 1 0 0.157536 -2.301694 0.249778 15 6 0 -0.198241 -0.735405 -0.777453 16 6 0 -0.095483 0.614149 -0.924626 17 1 0 0.471218 -1.532668 -1.104124 18 1 0 0.675378 1.192570 -1.471668 19 6 0 -1.510443 -1.036427 -0.101243 20 6 0 -1.319272 1.247280 -0.325478 21 8 0 -1.752328 2.395442 -0.230374 22 8 0 -2.104336 -2.063816 0.236676 23 8 0 -2.160338 0.193956 0.152007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4000612 0.9174395 0.6436327 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 480.6746403124 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) = 0.267949881635 A.U. after 20 cycles Convg = 0.5405D-08 -V/T = 1.0056 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 0.011539840 0.001077160 -0.010260996 2 6 0.147764909 -0.069525791 -0.074659459 3 6 -0.059114960 -0.128407852 -0.027957562 4 6 -0.015505124 -0.171735815 0.022421359 5 6 -0.015372535 -0.070723423 0.024593847 6 6 0.014265400 -0.044058150 -0.048197622 7 1 0.005034843 -0.000240199 -0.005682583 8 1 0.000780996 -0.000473307 -0.000509949 9 1 0.000639263 0.000284367 -0.001696893 10 1 0.004842344 -0.013416390 -0.001158400 11 1 -0.003626368 0.000553764 0.003347341 12 1 0.035448599 0.038150942 0.035018762 13 1 -0.003899916 -0.005734379 0.000593441 14 1 -0.024774380 -0.040106191 -0.038643747 15 6 -0.046484743 0.170894755 0.045180140 16 6 0.013065240 0.100233349 0.062635860 17 1 -0.007157079 0.141971048 -0.011245360 18 1 -0.019840579 0.015114177 0.000414664 19 6 -0.062004003 0.053889632 0.027323765 20 6 0.000257657 0.016312842 0.010411193 21 8 -0.005684605 -0.002913181 -0.028730096 22 8 0.024928951 0.002497969 0.015677098 23 8 0.004896251 0.006354671 0.001125196 ------------------------------------------------------------------- Cartesian Forces: Max 0.171735815 RMS 0.051070608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.563982750 RMS 0.111163077 Search for a local minimum. Step number 2 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.00D-01 DEPred=-2.33D+00 R= 3.01D-01 Trust test= 3.01D-01 RLast= 6.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00583 0.00766 0.00954 0.00983 Eigenvalues --- 0.01271 0.01442 0.01572 0.01665 0.01809 Eigenvalues --- 0.02040 0.02093 0.02123 0.02309 0.02639 Eigenvalues --- 0.03700 0.04160 0.05312 0.05675 0.06299 Eigenvalues --- 0.07426 0.10158 0.10499 0.13106 0.15097 Eigenvalues --- 0.15969 0.15971 0.15994 0.15996 0.15999 Eigenvalues --- 0.18502 0.21238 0.21981 0.22577 0.24560 Eigenvalues --- 0.24917 0.24987 0.28648 0.28952 0.30920 Eigenvalues --- 0.31109 0.31179 0.31190 0.32501 0.33428 Eigenvalues --- 0.33602 0.33611 0.33668 0.33709 0.34349 Eigenvalues --- 0.34725 0.34856 0.37150 0.41100 0.42764 Eigenvalues --- 0.49487 0.53397 0.54282 0.91129 0.96820 Eigenvalues --- 6.556451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.68800544D-01 EMin= 4.83721557D-03 Quartic linear search produced a step of -0.23310. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.20356187 RMS(Int)= 0.02003115 Iteration 2 RMS(Cart)= 0.12562636 RMS(Int)= 0.00685259 Iteration 3 RMS(Cart)= 0.00951760 RMS(Int)= 0.00529502 Iteration 4 RMS(Cart)= 0.00072847 RMS(Int)= 0.00529461 Iteration 5 RMS(Cart)= 0.00004728 RMS(Int)= 0.00529461 Iteration 6 RMS(Cart)= 0.00000341 RMS(Int)= 0.00529461 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00529461 Iteration 1 RMS(Cart)= 0.00482080 RMS(Int)= 0.00060230 Iteration 2 RMS(Cart)= 0.00068870 RMS(Int)= 0.00063748 Iteration 3 RMS(Cart)= 0.00009752 RMS(Int)= 0.00064773 Iteration 4 RMS(Cart)= 0.00001376 RMS(Int)= 0.00064927 Iteration 5 RMS(Cart)= 0.00000194 RMS(Int)= 0.00064949 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00064952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80534 0.05607 -0.00552 0.03055 0.02937 2.83471 R2 2.88074 -0.00333 0.00150 -0.00340 -0.00455 2.87619 R3 2.12879 0.00086 -0.00003 0.00039 0.00036 2.12915 R4 2.12390 0.00086 -0.00004 0.00040 0.00037 2.12427 R5 2.47620 0.06536 0.01442 -0.01079 0.00319 2.47939 R6 2.08048 0.00585 -0.00010 0.00229 0.00221 2.08269 R7 4.15740 0.24934 0.00000 0.00000 0.00000 4.15740 R8 2.72728 -0.03060 0.00327 -0.01707 -0.01561 2.71167 R9 2.08605 0.02899 -0.00167 0.01390 0.01224 2.09829 R10 2.53222 -0.05428 0.00269 -0.02132 -0.02033 2.51189 R11 2.10445 -0.00197 -0.00588 0.01184 0.00597 2.11042 R12 2.73392 0.05729 0.01024 -0.00231 0.00991 2.74384 R13 2.08360 0.00324 -0.00085 0.00298 0.00214 2.08573 R14 4.15740 0.56398 0.00000 0.00000 0.00000 4.15740 R15 1.97253 -0.05438 0.01643 -0.06470 -0.04686 1.92566 R16 2.12372 0.00199 -0.00005 0.00083 0.00079 2.12451 R17 2.95999 -0.21890 0.02327 -0.17926 -0.15210 2.80789 R18 2.57275 0.02046 -0.00633 0.01928 0.01416 2.58690 R19 2.06190 0.02009 -0.00016 0.00742 0.00727 2.06917 R20 2.84700 0.04929 -0.00389 0.02623 0.02259 2.86959 R21 2.09415 -0.10087 -0.00425 -0.02490 -0.03112 2.06303 R22 2.83930 -0.02313 -0.00201 -0.00369 -0.00629 2.83302 R23 2.33167 -0.02949 -0.00752 0.00878 0.00126 2.33293 R24 2.67270 0.00699 -0.00219 0.00624 0.00474 2.67744 R25 2.32587 -0.02919 -0.00617 0.00610 -0.00006 2.32580 R26 2.70229 -0.00786 -0.00903 0.01596 0.00712 2.70941 A1 2.03933 0.00375 -0.00227 0.00977 0.00144 2.04077 A2 1.86084 -0.04599 0.00499 -0.03270 -0.02533 1.83551 A3 1.90312 0.04283 -0.00361 0.02636 0.02418 1.92730 A4 1.90225 0.00906 -0.00394 0.00937 0.00814 1.91039 A5 1.88467 -0.01031 0.00518 -0.01428 -0.00862 1.87605 A6 1.86671 0.00040 -0.00027 0.00104 0.00015 1.86686 A7 2.13762 0.04099 -0.00148 0.01996 0.02046 2.15808 A8 2.02048 -0.02706 0.00091 -0.01363 -0.01396 2.00652 A9 2.12351 -0.01645 0.00092 -0.00882 -0.00918 2.11433 A10 2.08143 -0.03747 0.00381 -0.02319 -0.01940 2.06202 A11 2.12154 0.01687 0.00247 0.00118 0.00366 2.12520 A12 2.08021 0.02057 -0.00629 0.02199 0.01570 2.09591 A13 2.10611 -0.04203 0.00025 -0.01773 -0.01944 2.08667 A14 2.05607 0.02662 -0.00176 0.01487 0.01413 2.07020 A15 2.12093 0.01497 0.00147 0.00270 0.00508 2.12601 A16 2.18973 0.14337 -0.00913 0.07627 0.06730 2.25703 A17 2.10388 -0.07825 0.00326 -0.03852 -0.03575 2.06813 A18 1.98923 -0.06781 0.00593 -0.03974 -0.03522 1.95401 A19 1.94347 -0.09051 0.00881 -0.05498 -0.04334 1.90013 A20 1.92591 0.25375 0.02263 0.07443 0.07997 2.00587 A21 1.88844 0.01243 -0.00997 0.02263 0.02059 1.90903 A22 1.86045 -0.08910 -0.02316 -0.00553 -0.01762 1.84283 A23 1.99247 0.05330 0.00047 0.02790 0.01942 2.01189 A24 1.85064 -0.12868 0.00214 -0.06136 -0.05526 1.79538 A25 2.01689 0.28468 0.01859 0.03654 0.03391 2.05080 A26 2.27265 0.02765 0.00047 0.00876 0.00895 2.28161 A27 1.88843 -0.05727 -0.00067 -0.01996 -0.02188 1.86655 A28 2.12091 0.02566 0.00048 0.00788 0.00861 2.12952 A29 2.24371 -0.18800 0.00775 -0.09362 -0.09119 2.15252 A30 1.88928 0.05166 -0.00117 0.02170 0.02209 1.91137 A31 2.14538 0.12401 -0.00551 0.06146 0.05731 2.20269 A32 1.99531 0.09020 -0.03473 0.07696 0.03904 2.03434 A33 2.35820 -0.00536 -0.00169 0.00136 -0.00054 2.35766 A34 1.88260 0.01326 0.00159 0.00202 0.00391 1.88650 A35 2.04221 -0.00839 0.00014 -0.00379 -0.00381 2.03840 A36 2.36099 0.01277 -0.00241 0.00938 0.00749 2.36848 A37 1.87740 -0.01521 0.00293 -0.01207 -0.01010 1.86730 A38 2.04249 0.00150 0.00002 -0.00025 0.00023 2.04272 A39 1.88677 0.00839 -0.00262 0.00830 0.00607 1.89284 D1 -0.33334 -0.02395 0.01197 -0.03546 -0.02699 -0.36034 D2 2.86768 0.02423 0.00152 0.01173 0.01178 2.87946 D3 1.79803 -0.04570 0.00918 -0.04234 -0.03511 1.76292 D4 -1.28413 0.00248 -0.00126 0.00485 0.00366 -1.28048 D5 -2.47546 -0.04816 0.00964 -0.04522 -0.03667 -2.51214 D6 0.72556 0.00003 -0.00081 0.00198 0.00210 0.72765 D7 0.39060 -0.07808 0.00231 -0.04911 -0.04341 0.34719 D8 -1.67181 -0.07306 0.01051 -0.05538 -0.04332 -1.71513 D9 2.59385 -0.06374 0.00158 -0.03519 -0.03424 2.55961 D10 -1.71906 -0.02707 0.00042 -0.02018 -0.01739 -1.73646 D11 2.50171 -0.02205 0.00862 -0.02644 -0.01730 2.48440 D12 0.48418 -0.01273 -0.00031 -0.00625 -0.00822 0.47596 D13 2.54223 -0.02675 0.00008 -0.01864 -0.01717 2.52507 D14 0.47982 -0.02173 0.00828 -0.02491 -0.01708 0.46274 D15 -1.53771 -0.01242 -0.00065 -0.00472 -0.00800 -1.54571 D16 0.06639 0.06821 -0.01082 0.06090 0.05247 0.11886 D17 -3.07741 0.05659 -0.01162 0.05438 0.04438 -3.03303 D18 -3.13808 0.01703 0.00023 0.01088 0.01132 -3.12676 D19 0.00130 0.00541 -0.00056 0.00436 0.00323 0.00453 D20 0.12023 -0.04698 -0.00232 -0.02178 -0.02259 0.09764 D21 -3.00813 -0.00976 0.00005 -0.00776 -0.00982 -3.01795 D22 -3.01920 -0.03564 -0.00157 -0.01540 -0.01463 -3.03383 D23 0.13562 0.00159 0.00080 -0.00138 -0.00186 0.13377 D24 -0.01732 -0.03633 0.01515 -0.05535 -0.04455 -0.06187 D25 -3.12896 0.08181 0.00444 0.03231 0.03015 -3.09881 D26 3.11054 -0.07488 0.01265 -0.06981 -0.05769 3.05286 D27 -0.00110 0.04325 0.00193 0.01785 0.01702 0.01592 D28 -0.23763 0.08615 -0.01458 0.08365 0.06990 -0.16773 D29 1.86378 0.28720 0.00287 0.13922 0.13097 1.99475 D30 -2.38232 0.10056 -0.00854 0.07572 0.06246 -2.31987 D31 2.87573 -0.02565 -0.00447 0.00089 -0.00102 2.87471 D32 -1.30605 0.17540 0.01298 0.05646 0.06005 -1.24600 D33 0.73104 -0.01124 0.00157 -0.00705 -0.00846 0.72257 D34 1.12890 -0.02793 0.00393 -0.00435 -0.02123 1.10767 D35 -0.98376 -0.00879 -0.00422 0.02303 -0.00285 -0.98661 D36 -3.11317 0.04408 0.00552 0.02594 0.01083 -3.10234 D37 0.64990 -0.52380 -0.08131 -0.09453 -0.19341 0.45649 D38 0.07248 0.01096 -0.01348 0.03723 0.01764 0.09012 D39 3.10972 -0.11129 0.00519 -0.07033 -0.06213 3.04758 D40 -3.01631 0.09869 -0.02577 0.11104 0.07833 -2.93798 D41 0.02092 -0.02356 -0.00710 0.00347 -0.00144 0.01948 D42 3.10933 -0.02452 0.00805 -0.03106 -0.02293 3.08641 D43 -0.01085 0.00570 0.00409 -0.00591 -0.00362 -0.01447 D44 0.01504 0.05368 -0.00295 0.03491 0.03116 0.04620 D45 -3.10515 0.08390 -0.00692 0.06007 0.05047 -3.05468 D46 -1.74684 -0.38880 -0.04983 -0.09607 -0.12893 -1.87577 D47 1.51288 -0.24276 -0.07105 0.02969 -0.03152 1.48136 D48 -3.08739 0.04979 -0.01075 0.05052 0.03952 -3.04787 D49 -0.02403 0.03348 0.00780 0.00025 0.00605 -0.01798 D50 -0.04300 -0.08646 0.00686 -0.06077 -0.05402 -0.09702 D51 3.02037 -0.10277 0.02541 -0.11103 -0.08749 2.93287 D52 -0.00451 0.01626 0.00091 0.00621 0.00768 0.00318 D53 -3.12915 0.04021 -0.00223 0.02607 0.02293 -3.10622 D54 0.01684 -0.03028 -0.00510 -0.00426 -0.00856 0.00828 D55 3.09666 -0.04240 0.00955 -0.04333 -0.03429 3.06236 Item Value Threshold Converged? Maximum Force 0.499866 0.000450 NO RMS Force 0.095683 0.000300 NO Maximum Displacement 1.213412 0.001800 NO RMS Displacement 0.319126 0.001200 NO Predicted change in Energy=-3.584165D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552504 -0.716493 -1.065586 2 6 0 -0.777337 -0.417596 -1.691988 3 6 0 -1.927078 -0.709826 -1.131514 4 6 0 -1.916512 -1.213352 0.212154 5 6 0 -0.771019 -1.263484 0.884614 6 6 0 0.571596 -0.934025 0.440683 7 1 0 -0.728826 -0.014614 -2.716637 8 1 0 0.920006 -1.646974 -1.583852 9 1 0 1.288339 0.100850 -1.298242 10 1 0 -2.875254 -1.577096 0.654546 11 1 0 -0.775868 -1.691870 1.901800 12 1 0 0.849343 -0.120959 0.988567 13 1 0 1.361640 -1.691258 0.698258 14 1 0 -2.890382 -0.567744 -1.665154 15 6 0 -1.638223 1.230556 -0.516203 16 6 0 -1.075405 0.906548 0.688880 17 1 0 -1.185576 1.617279 -1.435162 18 1 0 -0.023845 1.079629 0.925718 19 6 0 -3.142692 1.110678 -0.348561 20 6 0 -2.154546 0.543142 1.664019 21 8 0 -2.202156 0.265128 2.862025 22 8 0 -4.122345 1.324065 -1.068851 23 8 0 -3.405378 0.691654 0.979165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500065 0.000000 3 C 2.480467 1.312034 0.000000 4 C 2.824097 2.357266 1.434955 0.000000 5 C 2.419544 2.711908 2.389097 1.329236 0.000000 6 C 1.522015 2.575773 2.960649 2.514146 1.451976 7 H 2.204634 1.102113 2.105170 3.380146 3.811885 8 H 1.126700 2.098579 3.031294 3.385188 3.016613 9 H 1.124114 2.165835 3.320226 3.778822 3.296548 10 H 3.930523 3.354388 2.200275 1.116784 2.139880 11 H 3.394305 3.813015 3.389792 2.094027 1.103723 12 H 2.159240 3.149517 3.542601 3.073450 1.985383 13 H 2.171639 3.451190 3.889337 3.348279 2.183107 14 H 3.497866 2.118543 1.110366 2.211226 3.387782 15 C 2.981962 2.200000 2.055997 2.565275 2.989074 16 C 2.891798 2.740572 2.579117 2.329958 2.200000 17 H 2.933257 2.091252 2.461187 3.355650 3.721829 18 H 2.742904 3.108347 3.325154 3.057633 2.459702 19 C 4.184154 3.120148 2.324858 2.686826 3.575220 20 C 4.045435 3.752667 3.071918 2.291254 2.405310 21 O 4.896719 4.820296 4.120019 3.047837 2.880097 22 O 5.100793 3.822402 2.993298 3.597938 4.662919 23 O 4.672121 3.907953 2.933340 2.536549 3.281974 6 7 8 9 10 6 C 0.000000 7 H 3.536253 0.000000 8 H 2.174495 2.581946 0.000000 9 H 2.146753 2.468629 1.808903 0.000000 10 H 3.512842 4.291081 4.406734 4.895344 0.000000 11 H 2.127170 4.913792 3.876567 4.208927 2.444634 12 H 1.019017 4.028705 2.991831 2.339105 4.013045 13 H 1.124240 4.340817 2.324871 2.683848 4.238657 14 H 4.068661 2.466555 3.961111 4.247747 2.529828 15 C 3.237953 2.686886 3.995570 3.233045 3.283871 16 C 2.482322 3.544884 3.958213 3.191409 3.067430 17 H 3.621546 2.124588 3.887278 2.904919 4.174437 18 H 2.155136 3.867960 3.824024 2.761491 3.906693 19 C 4.312732 3.563820 5.063210 4.642810 2.881298 20 C 3.333231 4.640465 4.979773 4.563340 2.456393 21 O 3.872282 5.776714 5.759327 5.433081 2.952933 22 O 5.423168 4.002902 5.875168 5.551970 3.597509 23 O 4.330026 4.617542 5.545014 5.250392 2.352369 11 12 13 14 15 11 H 0.000000 12 H 2.437841 0.000000 13 H 2.453050 1.677071 0.000000 14 H 4.296276 4.607320 4.992764 0.000000 15 C 3.889854 3.206074 4.360171 2.474242 0.000000 16 C 2.883170 2.202326 3.562004 3.318005 1.368930 17 H 4.717376 3.610655 4.688945 2.780932 1.094956 18 H 3.033064 1.485873 3.106304 4.200415 2.169822 19 C 4.303516 4.386478 5.407003 2.148064 1.518520 20 C 2.636772 3.149701 4.276541 3.585933 2.343608 21 O 2.605027 3.601466 4.605429 4.654318 3.558440 22 O 5.396252 5.571243 6.502995 2.335005 2.546572 23 O 3.666983 4.331638 5.336820 2.973841 2.376842 16 17 18 19 20 16 C 0.000000 17 H 2.242505 0.000000 18 H 1.091708 2.685598 0.000000 19 C 2.321988 2.295136 3.369266 0.000000 20 C 1.499168 3.420175 2.317928 2.312792 0.000000 21 O 2.530523 4.618177 3.026175 3.450714 1.230762 22 O 3.542285 2.974016 4.564620 1.234533 3.456972 23 O 2.357800 3.407826 3.404137 1.416842 1.433758 21 22 23 21 O 0.000000 22 O 4.501140 0.000000 23 O 2.274825 2.260167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513210 -0.732710 -0.270205 2 6 0 1.345308 -1.592852 0.112357 3 6 0 0.356768 -1.181268 0.870527 4 6 0 0.317598 0.205253 1.238118 5 6 0 1.205076 1.046914 0.717679 6 6 0 2.322176 0.773857 -0.168754 7 1 0 1.416204 -2.644114 -0.210869 8 1 0 3.350516 -1.051692 0.412892 9 1 0 2.841631 -0.961632 -1.320618 10 1 0 -0.448575 0.540949 1.978046 11 1 0 1.185077 2.101202 1.043687 12 1 0 2.094685 1.238044 -1.046920 13 1 0 3.295536 1.254462 0.123659 14 1 0 -0.440188 -1.871975 1.217943 15 6 0 -0.373271 -0.808191 -1.014939 16 6 0 0.018703 0.502858 -1.053344 17 1 0 0.036647 -1.691362 -1.515844 18 1 0 0.813265 0.872575 -1.704350 19 6 0 -1.668761 -0.859844 -0.224407 20 6 0 -0.960331 1.340877 -0.287366 21 8 0 -1.120698 2.544204 -0.084728 22 8 0 -2.473882 -1.745645 0.077601 23 8 0 -1.980877 0.456962 0.195173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3533341 0.9617400 0.6800307 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 480.3774496093 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) = 0.627437637568E-01 A.U. after 16 cycles Convg = 0.4231D-08 -V/T = 1.0013 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 0.008970067 0.005081386 -0.013479866 2 6 0.081727877 -0.018224710 -0.051229132 3 6 -0.058533804 -0.073529066 -0.009994742 4 6 -0.038116855 -0.072904882 -0.024521111 5 6 0.013034352 -0.070021643 0.043109835 6 6 0.002806728 -0.067506754 -0.062282145 7 1 0.002896909 -0.001083490 -0.003977284 8 1 0.001067140 -0.000328288 0.000843026 9 1 -0.002123394 0.000467153 -0.003011919 10 1 0.005947300 0.000660582 -0.004051047 11 1 -0.002966107 0.000560662 0.007866371 12 1 0.044466380 0.058418722 0.039928479 13 1 -0.004583595 -0.010518253 -0.001879529 14 1 0.000911848 -0.013331864 -0.003593847 15 6 -0.021516777 0.068238394 0.027219281 16 6 -0.014665319 0.082300208 0.020753403 17 1 -0.003215890 0.016984591 0.006824149 18 1 -0.011369808 0.018755843 0.009632687 19 6 -0.021253036 0.025748030 0.009110118 20 6 -0.010091350 0.040494788 0.020033961 21 8 -0.002883031 0.004538848 -0.024094545 22 8 0.023467611 -0.002983574 0.019088471 23 8 0.006022754 0.008183317 -0.002294616 ------------------------------------------------------------------- Cartesian Forces: Max 0.082300208 RMS 0.031452292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.203576399 RMS 0.031655422 Search for a local minimum. Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.05D-01 DEPred=-3.58D-01 R= 5.73D-01 SS= 1.41D+00 RLast= 4.50D-01 DXNew= 5.0454D-01 1.3515D+00 Trust test= 5.73D-01 RLast= 4.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00723 0.00835 0.00973 0.00992 Eigenvalues --- 0.01276 0.01483 0.01627 0.01675 0.01816 Eigenvalues --- 0.02085 0.02135 0.02166 0.02298 0.02924 Eigenvalues --- 0.03761 0.04224 0.05456 0.05797 0.06898 Eigenvalues --- 0.08039 0.10168 0.11238 0.13034 0.15848 Eigenvalues --- 0.15924 0.15940 0.15978 0.15996 0.16975 Eigenvalues --- 0.19950 0.21861 0.22463 0.24528 0.24849 Eigenvalues --- 0.24973 0.27740 0.28905 0.29183 0.30920 Eigenvalues --- 0.31179 0.31189 0.31506 0.32502 0.33602 Eigenvalues --- 0.33607 0.33674 0.33694 0.34135 0.34512 Eigenvalues --- 0.34743 0.37175 0.40650 0.42428 0.43603 Eigenvalues --- 0.50095 0.54081 0.56350 0.91180 0.96823 Eigenvalues --- 2.471261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.13983756D-01 EMin= 4.11657951D-03 Quartic linear search produced a step of 0.29382. Iteration 1 RMS(Cart)= 0.21249137 RMS(Int)= 0.01367690 Iteration 2 RMS(Cart)= 0.02629324 RMS(Int)= 0.00267457 Iteration 3 RMS(Cart)= 0.00049729 RMS(Int)= 0.00266407 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00266407 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00266407 Iteration 1 RMS(Cart)= 0.00106195 RMS(Int)= 0.00015040 Iteration 2 RMS(Cart)= 0.00015540 RMS(Int)= 0.00015931 Iteration 3 RMS(Cart)= 0.00002301 RMS(Int)= 0.00016201 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00016244 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00016250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83471 0.02341 0.00863 -0.00123 0.00806 2.84277 R2 2.87619 0.01268 -0.00134 0.03899 0.03631 2.91250 R3 2.12915 0.00023 0.00011 0.00000 0.00011 2.12926 R4 2.12427 -0.00043 0.00011 -0.00155 -0.00144 2.12283 R5 2.47939 0.05816 0.00094 0.08509 0.08664 2.56602 R6 2.08269 0.00343 0.00065 0.00421 0.00486 2.08755 R7 4.15740 0.14425 0.00000 0.00000 0.00000 4.15740 R8 2.71167 -0.00590 -0.00459 0.01517 0.01028 2.72195 R9 2.09829 -0.00077 0.00360 -0.02101 -0.01741 2.08088 R10 2.51189 0.04021 -0.00597 0.10183 0.09493 2.60682 R11 2.11042 -0.00693 0.00175 -0.02639 -0.02463 2.08578 R12 2.74384 0.04010 0.00291 0.07185 0.07507 2.81891 R13 2.08573 0.00705 0.00063 0.01210 0.01273 2.09847 R14 4.15740 0.20358 0.00000 0.00000 0.00000 4.15740 R15 1.92566 0.06562 -0.01377 0.20206 0.18733 2.11300 R16 2.12451 0.00343 0.00023 0.00679 0.00702 2.13153 R17 2.80789 -0.05592 -0.04469 -0.19368 -0.23870 2.56920 R18 2.58690 0.00698 0.00416 -0.01310 -0.00702 2.57988 R19 2.06917 -0.00106 0.00214 -0.01362 -0.01149 2.05768 R20 2.86959 0.00092 0.00664 -0.03191 -0.02531 2.84428 R21 2.06303 -0.03246 -0.00914 -0.02228 -0.03191 2.03112 R22 2.83302 -0.00901 -0.00185 -0.01105 -0.01255 2.82047 R23 2.33293 -0.03028 0.00037 -0.03197 -0.03159 2.30133 R24 2.67744 -0.00667 0.00139 -0.02252 -0.02167 2.65577 R25 2.32580 -0.02437 -0.00002 -0.02352 -0.02354 2.30227 R26 2.70941 -0.00930 0.00209 -0.03308 -0.03139 2.67802 A1 2.04077 0.00857 0.00042 0.03087 0.02581 2.06658 A2 1.83551 -0.01875 -0.00744 -0.04650 -0.05198 1.78353 A3 1.92730 0.01171 0.00711 0.02104 0.02941 1.95671 A4 1.91039 0.00782 0.00239 -0.00263 0.00155 1.91194 A5 1.87605 -0.01076 -0.00253 -0.00691 -0.00898 1.86707 A6 1.86686 0.00123 0.00005 0.00163 0.00140 1.86826 A7 2.15808 0.00667 0.00601 -0.01085 -0.00947 2.14861 A8 2.00652 -0.00752 -0.00410 -0.00720 -0.01291 1.99361 A9 2.11433 -0.00172 -0.00270 0.00758 0.00302 2.11736 A10 2.06202 -0.01225 -0.00570 -0.00547 -0.01443 2.04759 A11 2.12520 0.00733 0.00108 0.01677 0.01836 2.14356 A12 2.09591 0.00482 0.00461 -0.01190 -0.00671 2.08920 A13 2.08667 -0.00800 -0.00571 0.00790 -0.00201 2.08466 A14 2.07020 0.00360 0.00415 -0.01151 -0.00530 2.06490 A15 2.12601 0.00448 0.00149 0.00402 0.00756 2.13357 A16 2.25703 0.02656 0.01977 -0.01597 -0.00362 2.25341 A17 2.06813 -0.01774 -0.01050 -0.00973 -0.02183 2.04630 A18 1.95401 -0.01145 -0.01035 0.01379 0.00062 1.95463 A19 1.90013 -0.02222 -0.01273 -0.00042 -0.01541 1.88471 A20 2.00587 -0.00426 0.02350 -0.02966 -0.01030 1.99557 A21 1.90903 0.02153 0.00605 0.02636 0.03492 1.94395 A22 1.84283 0.03143 -0.00518 0.06303 0.06128 1.90411 A23 2.01189 -0.00164 0.00571 -0.01448 -0.00914 2.00275 A24 1.79538 -0.02453 -0.01624 -0.04813 -0.06290 1.73248 A25 2.05080 0.01914 0.00996 -0.02161 -0.02335 2.02745 A26 2.28161 0.01008 0.00263 0.01050 0.00973 2.29133 A27 1.86655 -0.01876 -0.00643 -0.01776 -0.02434 1.84221 A28 2.12952 0.00632 0.00253 -0.00187 -0.00132 2.12820 A29 2.15252 -0.04990 -0.02679 -0.05508 -0.08610 2.06642 A30 1.91137 0.01397 0.00649 0.00670 0.01222 1.92359 A31 2.20269 0.03002 0.01684 0.02389 0.03286 2.23555 A32 2.03434 0.03899 0.01147 -0.00729 -0.00028 2.03407 A33 2.35766 -0.00311 -0.00016 -0.00966 -0.00997 2.34769 A34 1.88650 0.00831 0.00115 0.01938 0.02078 1.90728 A35 2.03840 -0.00525 -0.00112 -0.00990 -0.01113 2.02727 A36 2.36848 0.00794 0.00220 0.00809 0.00966 2.37814 A37 1.86730 -0.00610 -0.00297 -0.00132 -0.00390 1.86341 A38 2.04272 -0.00317 0.00007 -0.00969 -0.01055 2.03217 A39 1.89284 0.00246 0.00178 -0.00721 -0.00549 1.88735 D1 -0.36034 -0.02837 -0.00793 -0.09182 -0.09990 -0.46023 D2 2.87946 0.00137 0.00346 0.02828 0.03137 2.91083 D3 1.76292 -0.02722 -0.01032 -0.11122 -0.12187 1.64105 D4 -1.28048 0.00252 0.00107 0.00888 0.00940 -1.27107 D5 -2.51214 -0.03032 -0.01078 -0.12437 -0.13518 -2.64732 D6 0.72765 -0.00058 0.00062 -0.00426 -0.00391 0.72374 D7 0.34719 -0.01508 -0.01275 -0.07737 -0.08983 0.25736 D8 -1.71513 -0.03661 -0.01273 -0.13845 -0.15029 -1.86542 D9 2.55961 -0.01775 -0.01006 -0.07779 -0.08822 2.47139 D10 -1.73646 -0.00241 -0.00511 -0.03539 -0.04008 -1.77654 D11 2.48440 -0.02394 -0.00508 -0.09647 -0.10053 2.38387 D12 0.47596 -0.00508 -0.00242 -0.03581 -0.03846 0.43749 D13 2.52507 -0.00207 -0.00504 -0.03219 -0.03766 2.48741 D14 0.46274 -0.02360 -0.00502 -0.09326 -0.09811 0.36463 D15 -1.54571 -0.00474 -0.00235 -0.03261 -0.03604 -1.58175 D16 0.11886 0.03699 0.01542 0.16501 0.18151 0.30038 D17 -3.03303 0.02562 0.01304 0.09750 0.11069 -2.92234 D18 -3.12676 0.00521 0.00333 0.03689 0.04029 -3.08647 D19 0.00453 -0.00616 0.00095 -0.03062 -0.03053 -0.02600 D20 0.09764 -0.01190 -0.00664 -0.06652 -0.07284 0.02481 D21 -3.01795 -0.01552 -0.00289 -0.08400 -0.08764 -3.10559 D22 -3.03383 -0.00075 -0.00430 -0.00036 -0.00447 -3.03830 D23 0.13377 -0.00437 -0.00055 -0.01784 -0.01928 0.11449 D24 -0.06187 -0.03271 -0.01309 -0.13262 -0.14672 -0.20859 D25 -3.09881 0.00247 0.00886 0.02139 0.02719 -3.07162 D26 3.05286 -0.02900 -0.01695 -0.11479 -0.13151 2.92135 D27 0.01592 0.00619 0.00500 0.03922 0.04240 0.05832 D28 -0.16773 0.04264 0.02054 0.19807 0.21861 0.05088 D29 1.99475 0.04380 0.03848 0.20005 0.23456 2.22931 D30 -2.31987 0.03298 0.01835 0.17404 0.19136 -2.12850 D31 2.87471 0.00882 -0.00030 0.05113 0.05096 2.92566 D32 -1.24600 0.00998 0.01764 0.05311 0.06691 -1.17909 D33 0.72257 -0.00084 -0.00249 0.02710 0.02371 0.74628 D34 1.10767 -0.01874 -0.00624 0.02889 0.01568 1.12336 D35 -0.98661 -0.01035 -0.00084 0.00295 -0.00212 -0.98873 D36 -3.10234 -0.01081 0.00318 0.01412 0.01302 -3.08932 D37 0.45649 0.03008 -0.05683 0.07479 0.01405 0.47053 D38 0.09012 0.01017 0.00518 0.04976 0.04844 0.13856 D39 3.04758 -0.01788 -0.01826 -0.08085 -0.09653 2.95105 D40 -2.93798 0.03438 0.02302 0.14395 0.15886 -2.77912 D41 0.01948 0.00634 -0.00042 0.01334 0.01390 0.03338 D42 3.08641 -0.00959 -0.00674 -0.03155 -0.03733 3.04908 D43 -0.01447 -0.00786 -0.00106 -0.02556 -0.02780 -0.04227 D44 0.04620 0.01155 0.00916 0.05148 0.05920 0.10539 D45 -3.05468 0.01327 0.01483 0.05747 0.06872 -2.98596 D46 -1.87577 0.04058 -0.03788 0.11187 0.08116 -1.79461 D47 1.48136 0.07727 -0.00926 0.26872 0.26120 1.74256 D48 -3.04787 0.01362 0.01161 0.03841 0.05219 -2.99568 D49 -0.01798 -0.00278 0.00178 0.00283 0.00388 -0.01410 D50 -0.09702 -0.02603 -0.01587 -0.10737 -0.12665 -0.22367 D51 2.93287 -0.04243 -0.02571 -0.14295 -0.17495 2.75792 D52 0.00318 0.00634 0.00226 0.02749 0.03080 0.03397 D53 -3.10622 0.00772 0.00674 0.03238 0.03850 -3.06771 D54 0.00828 -0.00252 -0.00251 -0.01930 -0.02170 -0.01342 D55 3.06236 -0.01450 -0.01008 -0.04597 -0.05753 3.00484 Item Value Threshold Converged? Maximum Force 0.073183 0.000450 NO RMS Force 0.021544 0.000300 NO Maximum Displacement 1.044781 0.001800 NO RMS Displacement 0.228313 0.001200 NO Predicted change in Energy=-1.216464D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480808 -0.593547 -1.097084 2 6 0 -0.860614 -0.456613 -1.764049 3 6 0 -1.986619 -1.052933 -1.294629 4 6 0 -1.968225 -1.520581 0.067612 5 6 0 -0.840928 -1.322077 0.837508 6 6 0 0.521084 -0.883285 0.416129 7 1 0 -0.819411 -0.027725 -2.781243 8 1 0 0.938622 -1.456585 -1.658466 9 1 0 1.135914 0.301040 -1.277277 10 1 0 -2.862374 -2.038716 0.455290 11 1 0 -0.840183 -1.756779 1.859348 12 1 0 0.835526 -0.012947 1.043739 13 1 0 1.350202 -1.602857 0.675094 14 1 0 -2.915416 -1.120618 -1.882245 15 6 0 -1.512888 1.154406 -0.415287 16 6 0 -1.031290 0.869659 0.830023 17 1 0 -1.005537 1.457832 -1.329716 18 1 0 0.005971 1.064153 1.033741 19 6 0 -3.003650 1.282236 -0.251908 20 6 0 -2.155960 0.758566 1.804914 21 8 0 -2.265760 0.650437 3.013437 22 8 0 -3.919223 1.599944 -0.989376 23 8 0 -3.349063 1.011224 1.083127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.517590 1.357880 0.000000 4 C 2.865951 2.390359 1.440394 0.000000 5 C 2.453648 2.741809 2.435376 1.379472 0.000000 6 C 1.541228 2.616164 3.040402 2.593120 1.491702 7 H 2.201617 1.104684 2.150220 3.415314 3.843328 8 H 1.126756 2.061151 2.975289 3.381302 3.068351 9 H 1.123351 2.190231 3.403492 3.842228 3.318845 10 H 3.959198 3.381650 2.191103 1.103748 2.178510 11 H 3.440729 3.849657 3.428890 2.130395 1.110461 12 H 2.246340 3.310197 3.809730 3.329686 2.137019 13 H 2.217017 3.485829 3.913642 3.374576 2.215009 14 H 3.525425 2.162656 1.101152 2.204333 3.426534 15 C 2.737701 2.200000 2.422810 2.756098 2.855519 16 C 2.853271 2.918448 3.020457 2.678127 2.200000 17 H 2.543913 1.968438 2.695866 3.427862 3.528718 18 H 2.741141 3.300201 3.724751 3.392890 2.539653 19 C 4.046521 3.146867 2.752206 3.004993 3.556212 20 C 4.147572 3.986487 3.594075 2.871929 2.644666 21 O 5.097795 5.101408 4.640993 3.671474 3.264295 22 O 4.917650 3.766249 3.296346 3.829007 4.620780 23 O 4.690045 4.056271 3.430849 3.057453 3.434438 6 7 8 9 10 6 C 0.000000 7 H 3.571008 0.000000 8 H 2.192477 2.528429 0.000000 9 H 2.155984 2.488634 1.809275 0.000000 10 H 3.575520 4.323532 4.387985 4.945964 0.000000 11 H 2.167700 4.952287 3.953388 4.240047 2.477928 12 H 1.118149 4.167676 3.065393 2.361342 4.257286 13 H 1.127955 4.374303 2.374088 2.735415 4.240765 14 H 4.141060 2.529002 3.875120 4.335939 2.511928 15 C 2.996744 2.734244 3.791130 2.913316 3.574219 16 C 2.377811 3.727122 3.935040 3.075844 3.457158 17 H 3.295356 2.085295 3.518758 2.434488 4.342803 18 H 2.106965 4.053092 3.804200 2.683266 4.264950 19 C 4.190406 3.589489 5.002105 4.376085 3.398354 20 C 3.433798 4.841225 5.145711 4.532733 3.185168 21 O 4.106678 6.010835 6.044359 5.486683 3.759203 22 O 5.278086 3.933056 5.778296 5.227279 4.055099 23 O 4.360285 4.734122 5.656028 5.117703 3.151695 11 12 13 14 15 11 H 0.000000 12 H 2.552288 0.000000 13 H 2.494782 1.711316 0.000000 14 H 4.325599 4.884453 4.996801 0.000000 15 C 3.755195 3.001086 4.121736 3.048735 0.000000 16 C 2.827404 2.075975 3.436400 3.855843 1.365216 17 H 4.531136 3.344547 4.351618 3.255969 1.088877 18 H 3.058637 1.359561 3.008077 4.670192 2.101132 19 C 4.286445 4.253878 5.304632 2.905081 1.505127 20 C 2.839225 3.181763 4.375613 4.207523 2.345106 21 O 3.026364 3.733331 4.860078 5.246559 3.546399 22 O 5.372458 5.416882 6.387114 3.034189 2.513669 23 O 3.815605 4.308278 5.392865 3.677803 2.374296 16 17 18 19 20 16 C 0.000000 17 H 2.238545 0.000000 18 H 1.074820 2.600780 0.000000 19 C 2.287138 2.277051 3.279980 0.000000 20 C 1.492527 3.411503 2.315607 2.285460 0.000000 21 O 2.517790 4.593803 3.041565 3.406777 1.218308 22 O 3.490513 2.936936 4.448282 1.217814 3.409555 23 O 2.335845 3.393138 3.355814 1.405374 1.417147 21 22 23 21 O 0.000000 22 O 4.433736 0.000000 23 O 2.242723 2.228663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486722 -0.228098 -0.613964 2 6 0 1.675191 -1.363595 -0.052651 3 6 0 0.931769 -1.255678 1.078506 4 6 0 0.623091 0.072554 1.542460 5 6 0 1.059976 1.162361 0.818310 6 6 0 2.042339 1.214549 -0.303035 7 1 0 1.906878 -2.348687 -0.495642 8 1 0 3.501979 -0.415383 -0.162570 9 1 0 2.603281 -0.302305 -1.728785 10 1 0 0.049241 0.179634 2.479204 11 1 0 0.861106 2.168482 1.244099 12 1 0 1.581169 1.751362 -1.168720 13 1 0 2.928979 1.888182 -0.123114 14 1 0 0.503992 -2.127884 1.596966 15 6 0 -0.190339 -0.664168 -0.985712 16 6 0 -0.192845 0.699908 -0.929996 17 1 0 0.415874 -1.358398 -1.565543 18 1 0 0.410539 1.241432 -1.635629 19 6 0 -1.451611 -1.098806 -0.288799 20 6 0 -1.389097 1.183188 -0.179622 21 8 0 -1.914069 2.260342 0.040419 22 8 0 -2.003269 -2.169899 -0.111303 23 8 0 -2.124440 0.033341 0.201730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600867 0.8934400 0.6599995 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 471.6526979937 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) = 0.566151256993E-02 A.U. after 16 cycles Convg = 0.6762D-08 -V/T = 1.0001 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 0.007832255 -0.003838879 0.001775206 2 6 0.021438416 -0.021583159 -0.010378850 3 6 -0.002796385 -0.015473609 0.014537110 4 6 0.023931456 -0.011417168 -0.005387382 5 6 -0.008898684 -0.040165316 0.007108161 6 6 -0.001916846 -0.029544368 -0.032173319 7 1 -0.000436559 -0.000801152 -0.000075493 8 1 0.004771033 -0.001232677 0.003240509 9 1 -0.004266612 0.000420520 -0.003267574 10 1 0.002986162 0.004178912 0.001644778 11 1 -0.003416963 0.006637592 0.000747447 12 1 0.021348412 -0.008637746 -0.000954212 13 1 -0.009217712 -0.008339037 -0.006903104 14 1 0.001199922 0.000418993 0.001115496 15 6 -0.030428729 0.039022280 0.010683931 16 6 -0.027237780 0.043192733 0.008604240 17 1 -0.000161376 0.019009872 0.003554417 18 1 0.001644400 0.019969617 0.020742285 19 6 0.003326943 -0.003039680 -0.004133109 20 6 0.001821880 0.018019183 -0.008696776 21 8 0.000495238 -0.005414283 -0.001603349 22 8 -0.003217381 0.000893245 -0.003745771 23 8 0.001198907 -0.002275872 0.003565360 ------------------------------------------------------------------- Cartesian Forces: Max 0.043192733 RMS 0.014148191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.078267435 RMS 0.014692189 Search for a local minimum. Step number 4 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.71D-02 DEPred=-1.22D-01 R= 4.69D-01 Trust test= 4.69D-01 RLast= 8.27D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.00748 0.00829 0.00979 0.01014 Eigenvalues --- 0.01295 0.01587 0.01700 0.01717 0.01896 Eigenvalues --- 0.02110 0.02157 0.02209 0.02342 0.03113 Eigenvalues --- 0.03615 0.04257 0.05548 0.05892 0.07311 Eigenvalues --- 0.09384 0.10397 0.11305 0.13425 0.15276 Eigenvalues --- 0.15537 0.15573 0.15847 0.16005 0.16027 Eigenvalues --- 0.20151 0.21474 0.22409 0.24596 0.24739 Eigenvalues --- 0.24963 0.27550 0.28819 0.30855 0.30937 Eigenvalues --- 0.31180 0.31204 0.31852 0.32699 0.33581 Eigenvalues --- 0.33607 0.33685 0.33721 0.34163 0.34751 Eigenvalues --- 0.35297 0.37404 0.40985 0.42681 0.46049 Eigenvalues --- 0.49898 0.53874 0.56129 0.90633 0.96833 Eigenvalues --- 2.359501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22857252D-02 EMin= 4.10143225D-03 Quartic linear search produced a step of -0.16512. Iteration 1 RMS(Cart)= 0.18480921 RMS(Int)= 0.01425100 Iteration 2 RMS(Cart)= 0.02815479 RMS(Int)= 0.00148854 Iteration 3 RMS(Cart)= 0.00068852 RMS(Int)= 0.00147026 Iteration 4 RMS(Cart)= 0.00000811 RMS(Int)= 0.00147026 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00147026 Iteration 1 RMS(Cart)= 0.00053431 RMS(Int)= 0.00007749 Iteration 2 RMS(Cart)= 0.00007415 RMS(Int)= 0.00008206 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00008349 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00008372 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00008375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84277 -0.00831 -0.00133 -0.01471 -0.01506 2.82771 R2 2.91250 -0.02065 -0.00599 -0.02632 -0.03296 2.87954 R3 2.12926 0.00127 -0.00002 0.00286 0.00284 2.13210 R4 2.12283 -0.00163 0.00024 -0.00419 -0.00395 2.11888 R5 2.56602 0.00744 -0.01431 0.05496 0.04097 2.60700 R6 2.08755 -0.00026 -0.00080 0.00124 0.00044 2.08799 R7 4.15740 0.05222 0.00000 0.00000 0.00000 4.15740 R8 2.72195 -0.01882 -0.00170 -0.02960 -0.03157 2.69038 R9 2.08088 -0.00163 0.00288 -0.01067 -0.00780 2.07308 R10 2.60682 -0.03077 -0.01568 -0.00596 -0.02221 2.58461 R11 2.08578 -0.00380 0.00407 -0.02034 -0.01627 2.06951 R12 2.81891 -0.01110 -0.01240 0.00658 -0.00607 2.81284 R13 2.09847 -0.00191 -0.00210 0.00030 -0.00181 2.09666 R14 4.15740 0.06742 0.00000 0.00000 0.00000 4.15740 R15 2.11300 0.00703 -0.03093 0.08576 0.05352 2.16652 R16 2.13153 -0.00304 -0.00116 -0.00417 -0.00533 2.12620 R17 2.56920 0.03807 0.03941 0.30481 0.34332 2.91252 R18 2.57988 0.02757 0.00116 0.02878 0.03017 2.61006 R19 2.05768 0.00224 0.00190 0.00033 0.00222 2.05990 R20 2.84428 -0.00387 0.00418 -0.02012 -0.01603 2.82825 R21 2.03112 0.03548 0.00527 0.06179 0.06718 2.09829 R22 2.82047 -0.00800 0.00207 -0.01992 -0.01791 2.80256 R23 2.30133 0.00492 0.00522 -0.01620 -0.01098 2.29036 R24 2.65577 0.00298 0.00358 -0.00771 -0.00390 2.65188 R25 2.30227 -0.00115 0.00389 -0.01674 -0.01286 2.28941 R26 2.67802 0.00152 0.00518 -0.01730 -0.01191 2.66611 A1 2.06658 -0.02188 -0.00426 -0.04792 -0.05323 2.01335 A2 1.78353 0.01227 0.00858 0.03608 0.04524 1.82878 A3 1.95671 0.00158 -0.00486 -0.01084 -0.01557 1.94114 A4 1.91194 0.00011 -0.00026 -0.00142 -0.00059 1.91134 A5 1.86707 0.01172 0.00148 0.02633 0.02716 1.89423 A6 1.86826 -0.00291 -0.00023 0.00123 0.00080 1.86906 A7 2.14861 0.00432 0.00156 0.00519 0.00713 2.15573 A8 1.99361 -0.00252 0.00213 -0.01002 -0.00779 1.98582 A9 2.11736 -0.00235 -0.00050 -0.00673 -0.00707 2.11028 A10 2.04759 0.00142 0.00238 -0.00189 0.00049 2.04808 A11 2.14356 -0.00057 -0.00303 0.00470 0.00138 2.14494 A12 2.08920 -0.00118 0.00111 -0.00734 -0.00673 2.08247 A13 2.08466 -0.00264 0.00033 -0.00769 -0.00860 2.07606 A14 2.06490 0.00376 0.00087 0.01015 0.01078 2.07568 A15 2.13357 -0.00107 -0.00125 -0.00181 -0.00336 2.13021 A16 2.25341 -0.00269 0.00060 -0.02969 -0.02849 2.22491 A17 2.04630 -0.00139 0.00361 -0.00773 -0.00361 2.04269 A18 1.95463 0.00317 -0.00010 0.02436 0.02470 1.97933 A19 1.88471 0.01961 0.00255 0.05265 0.05584 1.94056 A20 1.99557 0.01087 0.00170 0.04271 0.04097 2.03653 A21 1.94395 -0.00517 -0.00577 -0.00027 -0.00645 1.93750 A22 1.90411 -0.03094 -0.01012 -0.15672 -0.16540 1.73871 A23 2.00275 -0.00622 0.00151 0.00037 0.00094 2.00369 A24 1.73248 0.00970 0.01039 0.05579 0.06566 1.79814 A25 2.02745 0.00361 0.00386 -0.01196 -0.01811 2.00934 A26 2.29133 -0.00115 -0.00161 -0.00506 -0.00633 2.28501 A27 1.84221 0.00308 0.00402 0.01207 0.01547 1.85769 A28 2.12820 -0.00282 0.00022 -0.01752 -0.01660 2.11159 A29 2.06642 -0.01076 0.01422 -0.06257 -0.04848 2.01794 A30 1.92359 -0.00826 -0.00202 -0.02490 -0.02735 1.89624 A31 2.23555 0.01647 -0.00543 0.04421 0.03686 2.27241 A32 2.03407 0.02308 0.00005 0.06385 0.05873 2.09280 A33 2.34769 0.00088 0.00165 -0.00109 0.00040 2.34809 A34 1.90728 -0.00360 -0.00343 -0.00453 -0.00848 1.89880 A35 2.02727 0.00257 0.00184 0.00379 0.00550 2.03277 A36 2.37814 -0.00242 -0.00159 -0.00456 -0.00633 2.37181 A37 1.86341 0.00497 0.00064 0.01909 0.01916 1.88257 A38 2.03217 -0.00183 0.00174 -0.00899 -0.00753 2.02464 A39 1.88735 0.00397 0.00091 -0.00008 0.00086 1.88821 D1 -0.46023 -0.00033 0.01650 -0.05077 -0.03497 -0.49520 D2 2.91083 0.00270 -0.00518 0.00556 0.00057 2.91140 D3 1.64105 -0.00336 0.02012 -0.05259 -0.03340 1.60765 D4 -1.27107 -0.00034 -0.00155 0.00374 0.00214 -1.26894 D5 -2.64732 0.00060 0.02232 -0.03612 -0.01461 -2.66194 D6 0.72374 0.00362 0.00065 0.02021 0.02092 0.74466 D7 0.25736 -0.00471 0.01483 -0.05008 -0.03535 0.22201 D8 -1.86542 0.01340 0.02482 0.08395 0.11012 -1.75530 D9 2.47139 -0.00193 0.01457 -0.01123 0.00402 2.47541 D10 -1.77654 -0.00638 0.00662 -0.06456 -0.05866 -1.83520 D11 2.38387 0.01173 0.01660 0.06947 0.08680 2.47067 D12 0.43749 -0.00359 0.00635 -0.02571 -0.01929 0.41820 D13 2.48741 -0.00935 0.00622 -0.07952 -0.07430 2.41311 D14 0.36463 0.00876 0.01620 0.05450 0.07117 0.43580 D15 -1.58175 -0.00656 0.00595 -0.04067 -0.03493 -1.61668 D16 0.30038 0.00807 -0.02997 0.09693 0.06756 0.36794 D17 -2.92234 0.00315 -0.01828 0.03186 0.01459 -2.90775 D18 -3.08647 0.00490 -0.00665 0.03647 0.02969 -3.05677 D19 -0.02600 -0.00001 0.00504 -0.02860 -0.02327 -0.04928 D20 0.02481 -0.00045 0.01203 -0.01337 0.00019 0.02500 D21 -3.10559 -0.00506 0.01447 -0.07852 -0.06334 3.11426 D22 -3.03830 0.00428 0.00074 0.04900 0.05081 -2.98749 D23 0.11449 -0.00034 0.00318 -0.01615 -0.01272 0.10177 D24 -0.20859 -0.00664 0.02423 -0.10639 -0.08163 -0.29022 D25 -3.07162 -0.00284 -0.00449 -0.04869 -0.05343 -3.12504 D26 2.92135 -0.00181 0.02172 -0.03850 -0.01593 2.90541 D27 0.05832 0.00199 -0.00700 0.01920 0.01227 0.07058 D28 0.05088 0.00772 -0.03610 0.12903 0.09428 0.14516 D29 2.22931 0.01415 -0.03873 0.11614 0.07406 2.30336 D30 -2.12850 0.00351 -0.03160 0.08763 0.05596 -2.07254 D31 2.92566 0.00354 -0.00841 0.07010 0.06363 2.98929 D32 -1.17909 0.00997 -0.01105 0.05722 0.04340 -1.13569 D33 0.74628 -0.00067 -0.00391 0.02871 0.02531 0.77159 D34 1.12336 -0.00512 -0.00259 0.05332 0.04626 1.16961 D35 -0.98873 -0.01498 0.00035 0.07192 0.06921 -0.91952 D36 -3.08932 -0.00066 -0.00215 0.10520 0.10297 -2.98635 D37 0.47053 -0.07827 -0.00232 -0.16707 -0.16952 0.30101 D38 0.13856 -0.00783 -0.00800 -0.00686 -0.01736 0.12121 D39 2.95105 -0.01124 0.01594 -0.11526 -0.09781 2.85325 D40 -2.77912 -0.00306 -0.02623 0.04898 0.01978 -2.75933 D41 0.03338 -0.00647 -0.00229 -0.05942 -0.06067 -0.02729 D42 3.04908 -0.00011 0.00616 -0.01152 -0.00528 3.04379 D43 -0.04227 0.00374 0.00459 0.03701 0.04126 -0.00102 D44 0.10539 0.00395 -0.00977 0.03636 0.02630 0.13169 D45 -2.98596 0.00779 -0.01135 0.08488 0.07284 -2.91311 D46 -1.79461 -0.03017 -0.01340 0.10315 0.09282 -1.70179 D47 1.74256 -0.01934 -0.04313 0.25400 0.21390 1.95646 D48 -2.99568 0.00106 -0.00862 0.01606 0.00703 -2.98865 D49 -0.01410 0.00725 -0.00064 0.06251 0.06074 0.04665 D50 -0.22367 -0.01007 0.02091 -0.13342 -0.11278 -0.33644 D51 2.75792 -0.00388 0.02889 -0.08697 -0.05907 2.69885 D52 0.03397 0.00079 -0.00509 0.00141 -0.00371 0.03026 D53 -3.06771 0.00387 -0.00636 0.04006 0.03341 -3.03430 D54 -0.01342 -0.00452 0.00358 -0.03629 -0.03310 -0.04652 D55 3.00484 0.00003 0.00950 -0.00065 0.00799 3.01283 Item Value Threshold Converged? Maximum Force 0.075833 0.000450 NO RMS Force 0.012453 0.000300 NO Maximum Displacement 0.719064 0.001800 NO RMS Displacement 0.190329 0.001200 NO Predicted change in Energy=-3.611792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512249 -0.639197 -1.174192 2 6 0 -0.888195 -0.440008 -1.662221 3 6 0 -1.986120 -1.056800 -1.098909 4 6 0 -1.853871 -1.536854 0.234860 5 6 0 -0.672377 -1.340115 0.895177 6 6 0 0.645625 -0.978928 0.305240 7 1 0 -0.949453 0.024771 -2.662756 8 1 0 0.914698 -1.491504 -1.794335 9 1 0 1.149556 0.257039 -1.392888 10 1 0 -2.717455 -2.007556 0.716507 11 1 0 -0.598401 -1.741234 1.926987 12 1 0 0.940519 -0.120813 1.006006 13 1 0 1.461294 -1.735438 0.473480 14 1 0 -2.970461 -1.079091 -1.582686 15 6 0 -1.514266 1.252764 -0.404223 16 6 0 -1.166109 0.803382 0.854549 17 1 0 -0.907623 1.679075 -1.203260 18 1 0 -0.114805 0.992122 1.157960 19 6 0 -3.003332 1.403196 -0.403359 20 6 0 -2.395570 0.697733 1.677166 21 8 0 -2.646272 0.491022 2.844284 22 8 0 -3.814578 1.834573 -1.193769 23 8 0 -3.494066 1.036097 0.859061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496360 0.000000 3 C 2.534148 1.379563 0.000000 4 C 2.896504 2.394686 1.423686 0.000000 5 C 2.485339 2.719753 2.404697 1.367718 0.000000 6 C 1.523787 2.552243 2.983920 2.561974 1.488492 7 H 2.189350 1.104917 2.165662 3.413624 3.820808 8 H 1.128260 2.091296 3.014520 3.432880 3.126531 9 H 1.121262 2.170448 3.412486 3.858522 3.332504 10 H 3.984738 3.385521 2.175896 1.095136 2.158645 11 H 3.473520 3.828784 3.398568 2.116901 1.109505 12 H 2.281534 3.250464 3.724507 3.226213 2.024947 13 H 2.194824 3.429206 3.849366 3.329668 2.210579 14 H 3.534069 2.179584 1.097026 2.181696 3.389563 15 C 2.877347 2.200000 2.457503 2.881966 3.019973 16 C 3.002284 2.820885 2.819343 2.516691 2.200000 17 H 2.718688 2.168302 2.942627 3.647708 3.684330 18 H 2.914332 3.256156 3.576780 3.205025 2.412316 19 C 4.138219 3.075052 2.751380 3.220633 3.826918 20 C 4.286378 3.836424 3.309476 2.714234 2.780958 21 O 5.234672 4.926078 4.287228 3.398422 3.323905 22 O 4.984110 3.735891 3.422323 4.153537 4.931102 23 O 4.794923 3.914884 3.238482 3.114473 3.689122 6 7 8 9 10 6 C 0.000000 7 H 3.515777 0.000000 8 H 2.177923 2.555055 0.000000 9 H 2.159908 2.464215 1.809343 0.000000 10 H 3.540836 4.321528 4.445579 4.952951 0.000000 11 H 2.181461 4.930290 4.024931 4.250885 2.454910 12 H 1.146472 4.129529 3.117911 2.437450 4.126061 13 H 1.125134 4.329667 2.345475 2.747813 4.194646 14 H 4.080487 2.543528 3.912715 4.335414 2.492459 15 C 3.185736 2.632100 3.919602 3.010793 3.651491 16 C 2.600144 3.608963 4.075886 3.272884 3.213581 17 H 3.428284 2.206490 3.704429 2.508014 4.533458 18 H 2.278250 4.028682 3.993034 2.940371 3.995840 19 C 4.414919 3.350127 5.066069 4.420331 3.601258 20 C 3.733931 4.623750 5.272756 4.710347 2.888783 21 O 4.409544 5.781356 6.174763 5.693565 3.282589 22 O 5.482356 3.693541 5.812875 5.212570 4.428859 23 O 4.637250 4.461057 5.732929 5.219333 3.144403 11 12 13 14 15 11 H 0.000000 12 H 2.417073 0.000000 13 H 2.520924 1.778146 0.000000 14 H 4.287530 4.787002 4.929408 0.000000 15 C 3.903508 3.146653 4.307397 2.991125 0.000000 16 C 2.819129 2.305419 3.673427 3.569245 1.381183 17 H 4.646782 3.396481 4.481308 3.465075 1.090053 18 H 2.880365 1.541241 3.223691 4.467196 2.113491 19 C 4.593653 4.456778 5.527454 2.748390 1.496646 20 C 3.039867 3.499995 4.716416 3.756893 2.327432 21 O 3.165151 4.076601 5.239268 4.708335 3.523420 22 O 5.733177 5.592270 6.584794 3.058305 2.500664 23 O 4.151977 4.585366 5.690841 3.272661 2.358483 16 17 18 19 20 16 C 0.000000 17 H 2.251273 0.000000 18 H 1.110370 2.583762 0.000000 19 C 2.305970 2.260076 3.309122 0.000000 20 C 1.483049 3.387310 2.357569 2.279394 0.000000 21 O 2.499499 4.562562 3.082712 3.392158 1.211505 22 O 3.503335 2.911126 4.464154 1.212004 3.398273 23 O 2.339565 3.369907 3.392740 1.403312 1.410844 21 22 23 21 O 0.000000 22 O 4.413155 0.000000 23 O 2.226426 2.225849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504515 -0.726656 -0.492426 2 6 0 1.400114 -1.459018 0.202581 3 6 0 0.694210 -0.939735 1.268056 4 6 0 0.702651 0.474554 1.431142 5 6 0 1.375089 1.241990 0.520361 6 6 0 2.400885 0.793266 -0.460454 7 1 0 1.368810 -2.539478 -0.026483 8 1 0 3.444853 -1.051537 0.039727 9 1 0 2.600063 -1.054950 -1.560285 10 1 0 0.129551 0.916435 2.253104 11 1 0 1.374586 2.338925 0.686901 12 1 0 1.997721 1.301829 -1.405557 13 1 0 3.414646 1.264110 -0.331917 14 1 0 0.041290 -1.549921 1.904321 15 6 0 -0.334951 -0.761757 -0.956460 16 6 0 -0.149075 0.606667 -0.933355 17 1 0 0.138730 -1.536583 -1.559358 18 1 0 0.517162 1.014091 -1.722693 19 6 0 -1.614159 -1.027780 -0.226525 20 6 0 -1.300694 1.229932 -0.237114 21 8 0 -1.701601 2.359059 -0.057981 22 8 0 -2.287290 -2.014919 -0.023040 23 8 0 -2.148475 0.194398 0.209447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3029045 0.8528793 0.6403847 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 470.1160526691 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) = -0.207986757689E-01 A.U. after 15 cycles Convg = 0.9598D-08 -V/T = 0.9996 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 -0.000209739 0.000216459 0.005637716 2 6 -0.003152892 -0.022301402 -0.011447856 3 6 0.014943617 -0.004261011 -0.005011099 4 6 0.007778074 -0.012282992 -0.012695251 5 6 0.002864787 -0.040255632 0.007541500 6 6 -0.007494677 0.003115219 0.003409731 7 1 -0.001870581 -0.001343123 0.000352712 8 1 0.001949660 0.000207600 0.001918698 9 1 -0.001907491 0.001035959 -0.001590168 10 1 -0.002801365 0.000584272 0.003453573 11 1 -0.000919476 0.007532772 0.001614556 12 1 0.019759852 -0.008499038 -0.017808149 13 1 -0.008291215 -0.003850752 -0.003204758 14 1 -0.000053884 0.000028013 -0.002525310 15 6 -0.014956995 0.016688301 0.006259472 16 6 0.012809467 0.044760804 0.003581188 17 1 0.001265629 0.008418848 0.003899749 18 1 -0.019712683 0.004011982 0.016853207 19 6 0.013579991 -0.001327124 0.005505443 20 6 0.007397012 0.012143231 -0.011711639 21 8 -0.003093079 -0.007128993 0.017047452 22 8 -0.012831232 0.004261344 -0.013528309 23 8 -0.005052780 -0.001754736 0.002447544 ------------------------------------------------------------------- Cartesian Forces: Max 0.044760804 RMS 0.011330642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044803429 RMS 0.007479610 Search for a local minimum. Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.65D-02 DEPred=-3.61D-02 R= 7.33D-01 SS= 1.41D+00 RLast= 6.46D-01 DXNew= 8.4853D-01 1.9366D+00 Trust test= 7.33D-01 RLast= 6.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00751 0.00838 0.00987 0.01000 Eigenvalues --- 0.01308 0.01599 0.01723 0.01784 0.01937 Eigenvalues --- 0.02119 0.02183 0.02205 0.02396 0.03542 Eigenvalues --- 0.03851 0.04461 0.05645 0.06206 0.07712 Eigenvalues --- 0.09381 0.10015 0.11230 0.13902 0.15230 Eigenvalues --- 0.15416 0.15448 0.15866 0.15965 0.16503 Eigenvalues --- 0.21171 0.21720 0.23065 0.24616 0.24873 Eigenvalues --- 0.24889 0.26648 0.28745 0.30745 0.30924 Eigenvalues --- 0.31152 0.31182 0.31651 0.32511 0.33600 Eigenvalues --- 0.33609 0.33669 0.33719 0.34288 0.34759 Eigenvalues --- 0.35245 0.36729 0.40931 0.42689 0.45019 Eigenvalues --- 0.50240 0.51981 0.55382 0.92078 0.96884 Eigenvalues --- 2.015081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48600501D-02 EMin= 3.38138548D-03 Quartic linear search produced a step of 0.07202. Iteration 1 RMS(Cart)= 0.08418081 RMS(Int)= 0.00948412 Iteration 2 RMS(Cart)= 0.05281927 RMS(Int)= 0.00146523 Iteration 3 RMS(Cart)= 0.00131614 RMS(Int)= 0.00123482 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00123482 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00123482 Iteration 1 RMS(Cart)= 0.00036932 RMS(Int)= 0.00003441 Iteration 2 RMS(Cart)= 0.00002924 RMS(Int)= 0.00003609 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00003662 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82771 0.00046 -0.00108 -0.01348 -0.01416 2.81355 R2 2.87954 -0.00459 -0.00237 -0.02040 -0.02325 2.85629 R3 2.13210 -0.00052 0.00020 -0.00124 -0.00103 2.13107 R4 2.11888 0.00005 -0.00028 -0.00025 -0.00054 2.11834 R5 2.60700 -0.01422 0.00295 -0.04236 -0.03894 2.56806 R6 2.08799 -0.00078 0.00003 -0.00355 -0.00351 2.08448 R7 4.15740 0.03636 0.00000 0.00000 0.00000 4.15740 R8 2.69038 -0.00270 -0.00227 -0.00768 -0.00980 2.68058 R9 2.07308 0.00116 -0.00056 0.00087 0.00030 2.07338 R10 2.58461 0.00044 -0.00160 -0.00837 -0.01029 2.57432 R11 2.06951 0.00348 -0.00117 0.01193 0.01076 2.08027 R12 2.81284 0.00391 -0.00044 -0.01008 -0.01104 2.80180 R13 2.09666 -0.00128 -0.00013 -0.00587 -0.00600 2.09066 R14 4.15740 0.04480 0.00000 0.00000 0.00000 4.15740 R15 2.16652 0.00046 0.00385 -0.01713 -0.01507 2.15144 R16 2.12620 -0.00390 -0.00038 -0.01298 -0.01336 2.11283 R17 2.91252 0.00726 0.02473 0.19831 0.22099 3.13352 R18 2.61006 0.01065 0.00217 0.01986 0.02219 2.63224 R19 2.05990 0.00114 0.00016 0.00216 0.00232 2.06222 R20 2.82825 0.00022 -0.00115 -0.00390 -0.00541 2.82284 R21 2.09829 -0.01747 0.00484 -0.01879 -0.01386 2.08443 R22 2.80256 -0.00020 -0.00129 0.00284 0.00185 2.80441 R23 2.29036 0.01893 -0.00079 0.02492 0.02413 2.31449 R24 2.65188 0.00734 -0.00028 0.01687 0.01648 2.66836 R25 2.28941 0.01828 -0.00093 0.02260 0.02168 2.31109 R26 2.66611 0.00612 -0.00086 0.01768 0.01710 2.68321 A1 2.01335 0.00362 -0.00383 0.00475 -0.00043 2.01292 A2 1.82878 -0.00329 0.00326 0.00050 0.00393 1.83270 A3 1.94114 0.00090 -0.00112 -0.00247 -0.00314 1.93801 A4 1.91134 -0.00068 -0.00004 -0.02067 -0.02029 1.89105 A5 1.89423 -0.00128 0.00196 0.01748 0.01975 1.91398 A6 1.86906 0.00050 0.00006 -0.00156 -0.00155 1.86752 A7 2.15573 -0.00335 0.00051 -0.02740 -0.02838 2.12736 A8 1.98582 0.00337 -0.00056 0.01987 0.01886 2.00468 A9 2.11028 -0.00131 -0.00051 -0.00646 -0.00707 2.10321 A10 2.04808 0.00269 0.00004 0.00651 0.00567 2.05375 A11 2.14494 -0.00351 0.00010 -0.01891 -0.01893 2.12602 A12 2.08247 0.00060 -0.00048 0.00624 0.00529 2.08776 A13 2.07606 0.00199 -0.00062 0.01495 0.01220 2.08825 A14 2.07568 0.00019 0.00078 -0.00161 -0.00114 2.07454 A15 2.13021 -0.00233 -0.00024 -0.01677 -0.01739 2.11282 A16 2.22491 -0.00590 -0.00205 -0.05122 -0.05445 2.17046 A17 2.04269 0.00270 -0.00026 0.02156 0.02174 2.06443 A18 1.97933 0.00240 0.00178 0.02265 0.02479 2.00412 A19 1.94056 -0.00173 0.00402 0.01881 0.02127 1.96182 A20 2.03653 -0.00174 0.00295 -0.01445 -0.01233 2.02420 A21 1.93750 0.00272 -0.00046 -0.02470 -0.02519 1.91231 A22 1.73871 0.00899 -0.01191 0.05705 0.04425 1.78296 A23 2.00369 -0.00407 0.00007 -0.03187 -0.03050 1.97319 A24 1.79814 -0.00413 0.00473 -0.00079 0.00457 1.80271 A25 2.00934 0.01152 -0.00130 0.01002 -0.00041 2.00893 A26 2.28501 -0.00256 -0.00046 -0.02162 -0.02207 2.26294 A27 1.85769 0.00156 0.00111 0.02118 0.02199 1.87967 A28 2.11159 0.00036 -0.00120 -0.00462 -0.00576 2.10584 A29 2.01794 0.00028 -0.00349 0.04872 0.04505 2.06299 A30 1.89624 -0.00066 -0.00197 -0.01719 -0.01884 1.87740 A31 2.27241 0.00099 0.00265 -0.01369 -0.01184 2.26057 A32 2.09280 -0.01499 0.00423 -0.08722 -0.08885 2.00394 A33 2.34809 0.00094 0.00003 0.00694 0.00699 2.35508 A34 1.89880 -0.00210 -0.00061 -0.01390 -0.01482 1.88398 A35 2.03277 0.00121 0.00040 0.00894 0.00935 2.04212 A36 2.37181 -0.00079 -0.00046 -0.00394 -0.00680 2.36501 A37 1.88257 -0.00030 0.00138 0.00552 0.00567 1.88824 A38 2.02464 0.00143 -0.00054 0.00810 0.00514 2.02978 A39 1.88821 0.00143 0.00006 0.00278 0.00340 1.89161 D1 -0.49520 -0.00463 -0.00252 -0.03782 -0.04071 -0.53591 D2 2.91140 0.00083 0.00004 0.02038 0.02080 2.93219 D3 1.60765 -0.00568 -0.00241 -0.06057 -0.06355 1.54410 D4 -1.26894 -0.00022 0.00015 -0.00237 -0.00204 -1.27098 D5 -2.66194 -0.00650 -0.00105 -0.06330 -0.06469 -2.72663 D6 0.74466 -0.00103 0.00151 -0.00510 -0.00318 0.74148 D7 0.22201 -0.00106 -0.00255 -0.04753 -0.05133 0.17069 D8 -1.75530 -0.01030 0.00793 -0.12525 -0.11633 -1.87163 D9 2.47541 -0.00573 0.00029 -0.09518 -0.09530 2.38011 D10 -1.83520 0.00130 -0.00422 -0.03631 -0.04158 -1.87678 D11 2.47067 -0.00794 0.00625 -0.11403 -0.10658 2.36409 D12 0.41820 -0.00337 -0.00139 -0.08396 -0.08555 0.33265 D13 2.41311 0.00180 -0.00535 -0.03290 -0.03939 2.37373 D14 0.43580 -0.00744 0.00513 -0.11062 -0.10439 0.33141 D15 -1.61668 -0.00287 -0.00252 -0.08054 -0.08336 -1.70004 D16 0.36794 0.00507 0.00487 0.07531 0.08036 0.44829 D17 -2.90775 0.00330 0.00105 0.02252 0.02434 -2.88341 D18 -3.05677 -0.00013 0.00214 0.01659 0.01893 -3.03785 D19 -0.04928 -0.00189 -0.00168 -0.03620 -0.03709 -0.08636 D20 0.02500 -0.00066 0.00001 -0.01491 -0.01388 0.01111 D21 3.11426 -0.00390 -0.00456 -0.08764 -0.09205 3.02222 D22 -2.98749 0.00137 0.00366 0.03794 0.04280 -2.94469 D23 0.10177 -0.00187 -0.00092 -0.03480 -0.03536 0.06641 D24 -0.29022 -0.00524 -0.00588 -0.08415 -0.08955 -0.37977 D25 -3.12504 -0.00252 -0.00385 -0.06048 -0.06446 3.09368 D26 2.90541 -0.00198 -0.00115 -0.00955 -0.01017 2.89524 D27 0.07058 0.00074 0.00088 0.01411 0.01492 0.08551 D28 0.14516 0.00545 0.00679 0.11167 0.11786 0.26303 D29 2.30336 0.00782 0.00533 0.13649 0.14118 2.44454 D30 -2.07254 0.00660 0.00403 0.15602 0.15927 -1.91326 D31 2.98929 0.00292 0.00458 0.08914 0.09369 3.08298 D32 -1.13569 0.00530 0.00313 0.11395 0.11700 -1.01869 D33 0.77159 0.00408 0.00182 0.13348 0.13510 0.90669 D34 1.16961 -0.00154 0.00333 0.17254 0.17533 1.34495 D35 -0.91952 -0.00467 0.00498 0.11805 0.12484 -0.79469 D36 -2.98635 -0.00217 0.00742 0.13231 0.14006 -2.84629 D37 0.30101 -0.02037 -0.01221 -0.24845 -0.25866 0.04236 D38 0.12121 -0.00496 -0.00125 -0.08192 -0.08372 0.03748 D39 2.85325 -0.00349 -0.00704 -0.05163 -0.05823 2.79501 D40 -2.75933 -0.00234 0.00142 -0.06041 -0.05986 -2.81920 D41 -0.02729 -0.00086 -0.00437 -0.03012 -0.03438 -0.06167 D42 3.04379 0.00082 -0.00038 0.04274 0.04241 3.08621 D43 -0.00102 0.00006 0.00297 0.01551 0.01838 0.01736 D44 0.13169 0.00368 0.00189 0.06528 0.06720 0.19889 D45 -2.91311 0.00292 0.00525 0.03805 0.04316 -2.86996 D46 -1.70179 0.00270 0.00668 0.23012 0.23830 -1.46349 D47 1.95646 0.00137 0.01540 0.18720 0.20312 2.15958 D48 -2.98865 -0.00311 0.00051 -0.08889 -0.08823 -3.07688 D49 0.04665 0.00130 0.00437 0.03488 0.03881 0.08546 D50 -0.33644 -0.00168 -0.00812 -0.03313 -0.04122 -0.37766 D51 2.69885 0.00273 -0.00425 0.09064 0.08583 2.78468 D52 0.03026 0.00076 -0.00027 0.00641 0.00632 0.03659 D53 -3.03430 0.00013 0.00241 -0.01542 -0.01292 -3.04722 D54 -0.04652 -0.00133 -0.00238 -0.02507 -0.02781 -0.07433 D55 3.01283 0.00196 0.00058 0.06990 0.07066 3.08349 Item Value Threshold Converged? Maximum Force 0.020102 0.000450 NO RMS Force 0.005236 0.000300 NO Maximum Displacement 0.373164 0.001800 NO RMS Displacement 0.098615 0.001200 NO Predicted change in Energy=-1.880946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442261 -0.600896 -1.198824 2 6 0 -0.963137 -0.426853 -1.658477 3 6 0 -1.990781 -1.123165 -1.105426 4 6 0 -1.833890 -1.581410 0.227820 5 6 0 -0.685059 -1.303491 0.905123 6 6 0 0.605543 -0.963343 0.259445 7 1 0 -1.071502 0.034866 -2.654374 8 1 0 0.850918 -1.446723 -1.822775 9 1 0 1.057613 0.306297 -1.433209 10 1 0 -2.693358 -2.046751 0.734379 11 1 0 -0.605167 -1.631672 1.958633 12 1 0 1.002535 -0.138873 0.936804 13 1 0 1.372196 -1.770803 0.361031 14 1 0 -2.975182 -1.181181 -1.586474 15 6 0 -1.411976 1.268275 -0.329912 16 6 0 -1.123476 0.851480 0.967502 17 1 0 -0.761012 1.730484 -1.073890 18 1 0 -0.105079 1.021956 1.355430 19 6 0 -2.897665 1.353585 -0.459663 20 6 0 -2.409139 0.750424 1.701804 21 8 0 -2.739567 0.493876 2.851008 22 8 0 -3.670161 1.704880 -1.342790 23 8 0 -3.463928 1.003276 0.785516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488865 0.000000 3 C 2.490218 1.358959 0.000000 4 C 2.859648 2.376832 1.418502 0.000000 5 C 2.488189 2.723577 2.404108 1.362274 0.000000 6 C 1.511482 2.535154 2.937569 2.516712 1.482651 7 H 2.194151 1.103058 2.141344 3.391257 3.822376 8 H 1.127713 2.087565 2.948650 3.381017 3.133875 9 H 1.120978 2.161408 3.382826 3.831872 3.331084 10 H 3.957256 3.368011 2.175202 1.100831 2.148221 11 H 3.482691 3.829258 3.401023 2.123205 1.106331 12 H 2.255721 3.268376 3.754927 3.260196 2.050686 13 H 2.160233 3.367253 3.725526 3.214436 2.178696 14 H 3.487968 2.150005 1.097186 2.180457 3.386396 15 C 2.772545 2.200000 2.579811 2.934243 2.944096 16 C 3.042022 2.924997 2.991399 2.640222 2.200000 17 H 2.626559 2.244259 3.107514 3.716741 3.623158 18 H 3.075296 3.452383 3.770044 3.322320 2.438618 19 C 3.939729 2.889552 2.715463 3.196630 3.717300 20 C 4.286047 3.842967 3.400867 2.817976 2.797449 21 O 5.265330 4.933447 4.339224 3.465281 3.352312 22 O 4.716921 3.460046 3.297650 4.079021 4.797316 23 O 4.665757 3.777873 3.204305 3.106228 3.613529 6 7 8 9 10 6 C 0.000000 7 H 3.507027 0.000000 8 H 2.151629 2.565611 0.000000 9 H 2.163661 2.469422 1.807640 0.000000 10 H 3.504580 4.295020 4.411458 4.930015 0.000000 11 H 2.190826 4.926931 4.056283 4.245603 2.455937 12 H 1.138494 4.150707 3.057570 2.412088 4.164205 13 H 1.118064 4.280743 2.268428 2.762716 4.091975 14 H 4.034409 2.498636 3.842576 4.301106 2.492989 15 C 3.065590 2.653365 3.836736 2.870807 3.709994 16 C 2.604695 3.713158 4.118934 3.289040 3.304333 17 H 3.301812 2.338687 3.640576 2.337695 4.612082 18 H 2.376464 4.241091 4.136338 3.104920 4.062247 19 C 4.261190 3.144941 4.873569 4.205809 3.609676 20 C 3.755756 4.612763 5.279970 4.695096 2.973361 21 O 4.475427 5.770820 6.204978 5.727850 3.307119 22 O 5.288498 3.355924 5.532010 4.931131 4.398126 23 O 4.550267 4.300507 5.605673 5.084570 3.146277 11 12 13 14 15 11 H 0.000000 12 H 2.420184 0.000000 13 H 2.545909 1.769565 0.000000 14 H 4.288087 4.824476 4.800013 0.000000 15 C 3.781279 3.068305 4.179116 3.165817 0.000000 16 C 2.723422 2.345562 3.670497 3.752775 1.392923 17 H 4.530406 3.263048 4.343798 3.693655 1.091281 18 H 2.766890 1.658186 3.312200 4.663272 2.146866 19 C 4.473864 4.403307 5.354162 2.775023 1.493782 20 C 2.999109 3.607713 4.738433 3.855421 2.321718 21 O 3.141648 4.250632 5.313694 4.748955 3.532767 22 O 5.605904 5.516345 6.356787 2.978544 2.513155 23 O 4.060993 4.612665 5.591404 3.261451 2.350513 16 17 18 19 20 16 C 0.000000 17 H 2.251957 0.000000 18 H 1.103034 2.614165 0.000000 19 C 2.331664 2.254909 3.347100 0.000000 20 C 1.484029 3.373621 2.345719 2.296606 0.000000 21 O 2.507434 4.566038 3.075085 3.424125 1.222975 22 O 3.542788 2.921662 4.522896 1.224775 3.430848 23 O 2.352419 3.360354 3.406908 1.412034 1.419893 21 22 23 21 O 0.000000 22 O 4.463236 0.000000 23 O 2.247319 2.250437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458331 -0.609063 -0.505473 2 6 0 1.402434 -1.385604 0.200774 3 6 0 0.771855 -0.902000 1.303165 4 6 0 0.705385 0.506304 1.459400 5 6 0 1.253604 1.316147 0.511033 6 6 0 2.307042 0.893524 -0.442861 7 1 0 1.397123 -2.466684 -0.018257 8 1 0 3.421411 -0.890656 0.009232 9 1 0 2.550478 -0.934686 -1.574150 10 1 0 0.103146 0.921865 2.281863 11 1 0 1.148564 2.410808 0.632082 12 1 0 1.976098 1.401992 -1.406244 13 1 0 3.300633 1.361511 -0.233500 14 1 0 0.176734 -1.549111 1.959593 15 6 0 -0.259552 -0.669108 -1.050000 16 6 0 -0.231752 0.722618 -0.999412 17 1 0 0.255443 -1.351794 -1.727948 18 1 0 0.361884 1.260030 -1.758008 19 6 0 -1.439047 -1.128856 -0.257024 20 6 0 -1.433802 1.167738 -0.251557 21 8 0 -1.931808 2.246865 0.036785 22 8 0 -1.949426 -2.216013 -0.016871 23 8 0 -2.106079 0.014963 0.233470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628798 0.8822948 0.6583393 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 470.8288108850 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) = -0.368378571956E-01 A.U. after 16 cycles Convg = 0.2649D-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 0.006028622 0.000682745 -0.003689918 2 6 0.014814897 -0.006912179 -0.020774004 3 6 -0.009353706 -0.007621886 0.008678346 4 6 -0.009613101 -0.010673001 -0.005991993 5 6 0.007085045 -0.029226425 0.009488087 6 6 0.001171116 0.004206928 0.009981506 7 1 -0.000705096 0.001949120 -0.000066510 8 1 0.002528591 0.000091490 -0.000675101 9 1 -0.000771624 0.001013820 -0.000630695 10 1 -0.000771369 -0.000023938 0.000515217 11 1 -0.000303052 0.005424028 0.001443200 12 1 0.013924828 -0.004210542 -0.015444377 13 1 -0.002619172 -0.007048396 -0.000375031 14 1 -0.002193949 -0.001908560 -0.001744036 15 6 -0.009491266 0.010383206 0.005658749 16 6 0.000228796 0.035141344 -0.010113237 17 1 0.001240924 0.005039553 0.003353241 18 1 -0.015122602 0.002183071 0.014386733 19 6 -0.002441416 0.006335968 0.002355669 20 6 -0.003474202 -0.003959093 0.001506043 21 8 0.001678205 0.002803716 -0.008531395 22 8 0.006063218 -0.005544947 0.008635780 23 8 0.002096313 0.001873978 0.002033726 ------------------------------------------------------------------- Cartesian Forces: Max 0.035141344 RMS 0.008726509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030064200 RMS 0.005333812 Search for a local minimum. Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.60D-02 DEPred=-1.88D-02 R= 8.53D-01 SS= 1.41D+00 RLast= 7.51D-01 DXNew= 1.4270D+00 2.2541D+00 Trust test= 8.53D-01 RLast= 7.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00794 0.00843 0.00966 0.01021 Eigenvalues --- 0.01289 0.01487 0.01737 0.01820 0.02066 Eigenvalues --- 0.02135 0.02196 0.02378 0.02537 0.02956 Eigenvalues --- 0.03830 0.04548 0.05698 0.06149 0.07653 Eigenvalues --- 0.09359 0.10035 0.11199 0.13257 0.15132 Eigenvalues --- 0.15197 0.15257 0.15747 0.15893 0.16815 Eigenvalues --- 0.20987 0.22323 0.22913 0.24835 0.24970 Eigenvalues --- 0.25268 0.26880 0.28784 0.30836 0.30925 Eigenvalues --- 0.31181 0.31262 0.31793 0.32499 0.33533 Eigenvalues --- 0.33606 0.33614 0.33722 0.34233 0.34768 Eigenvalues --- 0.35187 0.37325 0.41437 0.42838 0.44409 Eigenvalues --- 0.50841 0.53296 0.60631 0.95864 0.96902 Eigenvalues --- 1.952471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47913711D-02 EMin= 3.45373034D-03 Quartic linear search produced a step of 0.39744. Iteration 1 RMS(Cart)= 0.08791230 RMS(Int)= 0.01213662 Iteration 2 RMS(Cart)= 0.07794310 RMS(Int)= 0.00310711 Iteration 3 RMS(Cart)= 0.00304486 RMS(Int)= 0.00254925 Iteration 4 RMS(Cart)= 0.00008406 RMS(Int)= 0.00254924 Iteration 5 RMS(Cart)= 0.00000289 RMS(Int)= 0.00254924 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00254924 Iteration 1 RMS(Cart)= 0.00103630 RMS(Int)= 0.00015800 Iteration 2 RMS(Cart)= 0.00013916 RMS(Int)= 0.00016718 Iteration 3 RMS(Cart)= 0.00002049 RMS(Int)= 0.00016994 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00017037 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00017044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81355 0.00404 -0.00563 0.00442 0.00030 2.81385 R2 2.85629 0.00407 -0.00924 0.01342 0.00243 2.85871 R3 2.13107 0.00122 -0.00041 0.00389 0.00348 2.13455 R4 2.11834 0.00053 -0.00021 0.00198 0.00176 2.12010 R5 2.56806 0.01959 -0.01547 0.02595 0.01166 2.57972 R6 2.08448 0.00095 -0.00140 0.00186 0.00047 2.08495 R7 4.15740 0.02453 0.00000 0.00000 0.00000 4.15740 R8 2.68058 0.00101 -0.00389 0.00732 0.00339 2.68397 R9 2.07338 0.00283 0.00012 0.00733 0.00745 2.08084 R10 2.57432 0.01152 -0.00409 0.02834 0.02302 2.59735 R11 2.08027 0.00085 0.00428 0.00625 0.01053 2.09080 R12 2.80180 0.00967 -0.00439 0.02256 0.01723 2.81904 R13 2.09066 -0.00026 -0.00238 -0.00222 -0.00460 2.08606 R14 4.15740 0.03006 0.00000 0.00000 0.00000 4.15740 R15 2.15144 -0.00382 -0.00599 -0.01470 -0.02274 2.12870 R16 2.11283 0.00326 -0.00531 0.00911 0.00380 2.11663 R17 3.13352 0.01054 0.08783 0.19639 0.28235 3.41587 R18 2.63224 0.00004 0.00882 0.00151 0.01178 2.64402 R19 2.06222 0.00059 0.00092 0.00040 0.00132 2.06354 R20 2.82284 -0.00216 -0.00215 -0.01107 -0.01283 2.81001 R21 2.08443 -0.00316 -0.00551 -0.00905 -0.01344 2.07099 R22 2.80441 -0.00169 0.00074 -0.00091 -0.00056 2.80385 R23 2.31449 -0.01164 0.00959 -0.00805 0.00154 2.31603 R24 2.66836 -0.00430 0.00655 -0.00994 -0.00316 2.66520 R25 2.31109 -0.00906 0.00861 -0.00511 0.00351 2.31460 R26 2.68321 -0.00753 0.00680 -0.01677 -0.01020 2.67301 A1 2.01292 -0.00272 -0.00017 -0.01489 -0.01893 1.99399 A2 1.83270 0.00080 0.00156 0.01683 0.01991 1.85262 A3 1.93801 0.00094 -0.00125 -0.00671 -0.00706 1.93095 A4 1.89105 0.00127 -0.00807 0.00905 0.00241 1.89346 A5 1.91398 0.00066 0.00785 0.00262 0.01118 1.92517 A6 1.86752 -0.00082 -0.00062 -0.00534 -0.00639 1.86112 A7 2.12736 -0.00109 -0.01128 -0.01810 -0.03133 2.09603 A8 2.00468 0.00049 0.00749 0.01083 0.01801 2.02269 A9 2.10321 0.00020 -0.00281 0.00257 -0.00006 2.10315 A10 2.05375 0.00209 0.00225 0.01309 0.01449 2.06824 A11 2.12602 -0.00051 -0.00752 -0.00659 -0.01366 2.11235 A12 2.08776 -0.00160 0.00210 -0.00565 -0.00374 2.08401 A13 2.08825 -0.00310 0.00485 -0.00817 -0.00814 2.08011 A14 2.07454 0.00130 -0.00045 0.00051 0.00016 2.07470 A15 2.11282 0.00154 -0.00691 0.00081 -0.00637 2.10645 A16 2.17046 -0.00149 -0.02164 -0.03657 -0.05979 2.11068 A17 2.06443 0.00159 0.00864 0.02584 0.03559 2.10002 A18 2.00412 -0.00017 0.00985 0.01233 0.02293 2.02705 A19 1.96182 0.00425 0.00845 0.02329 0.03084 1.99266 A20 2.02420 -0.00471 -0.00490 -0.07459 -0.08598 1.93822 A21 1.91231 0.00102 -0.01001 0.00055 -0.00624 1.90606 A22 1.78296 0.00174 0.01759 0.05776 0.07920 1.86216 A23 1.97319 -0.00446 -0.01212 -0.03619 -0.04974 1.92346 A24 1.80271 0.00156 0.00181 0.02818 0.03179 1.83449 A25 2.00893 -0.00111 -0.00016 -0.05357 -0.06751 1.94142 A26 2.26294 -0.00032 -0.00877 -0.03045 -0.04240 2.22053 A27 1.87967 -0.00410 0.00874 -0.00689 -0.00136 1.87831 A28 2.10584 0.00314 -0.00229 0.00111 -0.00590 2.09993 A29 2.06299 0.00535 0.01790 0.06345 0.08124 2.14422 A30 1.87740 -0.00029 -0.00749 -0.00428 -0.01092 1.86648 A31 2.26057 -0.00565 -0.00471 -0.07212 -0.07663 2.18395 A32 2.00394 0.00193 -0.03531 -0.01748 -0.06438 1.93956 A33 2.35508 -0.00023 0.00278 0.00040 0.00252 2.35760 A34 1.88398 0.00417 -0.00589 0.01700 0.01152 1.89550 A35 2.04212 -0.00390 0.00372 -0.01533 -0.01229 2.02984 A36 2.36501 -0.00030 -0.00270 -0.00406 -0.00865 2.35635 A37 1.88824 0.00258 0.00225 0.01548 0.01524 1.90348 A38 2.02978 -0.00225 0.00204 -0.00907 -0.00882 2.02096 A39 1.89161 -0.00224 0.00135 -0.01261 -0.01103 1.88057 D1 -0.53591 -0.00187 -0.01618 -0.04335 -0.06112 -0.59703 D2 2.93219 -0.00064 0.00827 -0.02877 -0.02059 2.91160 D3 1.54410 -0.00130 -0.02526 -0.02894 -0.05541 1.48869 D4 -1.27098 -0.00007 -0.00081 -0.01436 -0.01488 -1.28586 D5 -2.72663 -0.00136 -0.02571 -0.02913 -0.05537 -2.78200 D6 0.74148 -0.00014 -0.00127 -0.01454 -0.01484 0.72664 D7 0.17069 0.00020 -0.02040 -0.00500 -0.02541 0.14528 D8 -1.87163 -0.00196 -0.04623 -0.04584 -0.08922 -1.96085 D9 2.38011 -0.00169 -0.03788 -0.03475 -0.07292 2.30719 D10 -1.87678 -0.00002 -0.01653 -0.02350 -0.04053 -1.91731 D11 2.36409 -0.00218 -0.04236 -0.06435 -0.10435 2.25974 D12 0.33265 -0.00191 -0.03400 -0.05325 -0.08805 0.24460 D13 2.37373 -0.00012 -0.01565 -0.02366 -0.04043 2.33330 D14 0.33141 -0.00228 -0.04149 -0.06451 -0.10425 0.22716 D15 -1.70004 -0.00201 -0.03313 -0.05341 -0.08794 -1.78798 D16 0.44829 0.00260 0.03194 0.03935 0.07246 0.52075 D17 -2.88341 0.00235 0.00967 0.04395 0.05538 -2.82803 D18 -3.03785 0.00134 0.00752 0.02515 0.03295 -3.00490 D19 -0.08636 0.00108 -0.01474 0.02975 0.01587 -0.07049 D20 0.01111 0.00094 -0.00552 0.02838 0.02518 0.03630 D21 3.02222 -0.00120 -0.03658 -0.03037 -0.06611 2.95610 D22 -2.94469 0.00108 0.01701 0.02405 0.04315 -2.90155 D23 0.06641 -0.00106 -0.01406 -0.03469 -0.04815 0.01826 D24 -0.37977 -0.00304 -0.03559 -0.08076 -0.11581 -0.49558 D25 3.09368 -0.00278 -0.02562 -0.08966 -0.11613 2.97755 D26 2.89524 -0.00082 -0.00404 -0.02066 -0.02330 2.87194 D27 0.08551 -0.00056 0.00593 -0.02955 -0.02363 0.06188 D28 0.26303 0.00341 0.04684 0.06797 0.11448 0.37750 D29 2.44454 0.00117 0.05611 0.02802 0.08093 2.52547 D30 -1.91326 0.00217 0.06330 0.07734 0.13824 -1.77503 D31 3.08298 0.00347 0.03723 0.07930 0.11779 -3.08242 D32 -1.01869 0.00123 0.04650 0.03935 0.08424 -0.93445 D33 0.90669 0.00223 0.05369 0.08867 0.14155 1.04824 D34 1.34495 0.00139 0.06968 0.13804 0.19915 1.54410 D35 -0.79469 -0.00249 0.04961 0.10991 0.15724 -0.63745 D36 -2.84629 0.00115 0.05566 0.11719 0.16627 -2.68002 D37 0.04236 -0.01798 -0.10280 -0.18590 -0.28568 -0.24333 D38 0.03748 -0.00005 -0.03327 -0.00440 -0.03688 0.00061 D39 2.79501 -0.00293 -0.02314 -0.05280 -0.07348 2.72153 D40 -2.81920 0.00469 -0.02379 0.13956 0.11417 -2.70503 D41 -0.06167 0.00181 -0.01366 0.09117 0.07757 0.01590 D42 3.08621 -0.00073 0.01686 -0.01419 0.00215 3.08836 D43 0.01736 -0.00128 0.00730 -0.05145 -0.04473 -0.02737 D44 0.19889 0.00402 0.02671 0.12030 0.14797 0.34685 D45 -2.86996 0.00347 0.01715 0.08304 0.10108 -2.76888 D46 -1.46349 -0.00568 0.09471 0.04337 0.14432 -1.31916 D47 2.15958 -0.00434 0.08073 0.07557 0.16084 2.32042 D48 -3.07688 0.00034 -0.03507 0.05259 0.01624 -3.06064 D49 0.08546 -0.00140 0.01543 -0.09940 -0.08485 0.00060 D50 -0.37766 0.00053 -0.01638 0.04016 0.02576 -0.35190 D51 2.78468 -0.00120 0.03411 -0.11183 -0.07534 2.70935 D52 0.03659 0.00028 0.00251 -0.01190 -0.00913 0.02745 D53 -3.04722 -0.00026 -0.00513 -0.04195 -0.04655 -3.09377 D54 -0.07433 0.00072 -0.01105 0.06698 0.05657 -0.01775 D55 3.08349 -0.00065 0.02808 -0.05184 -0.02271 3.06078 Item Value Threshold Converged? Maximum Force 0.019377 0.000450 NO RMS Force 0.003953 0.000300 NO Maximum Displacement 0.283294 0.001800 NO RMS Displacement 0.073281 0.001200 NO Predicted change in Energy=-1.125772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439757 -0.602314 -1.214186 2 6 0 -0.974041 -0.438085 -1.651671 3 6 0 -1.953124 -1.220980 -1.111248 4 6 0 -1.790645 -1.686491 0.220722 5 6 0 -0.681013 -1.301397 0.934549 6 6 0 0.599844 -0.974116 0.243413 7 1 0 -1.121902 0.046866 -2.631591 8 1 0 0.869238 -1.434761 -1.845431 9 1 0 1.035747 0.318811 -1.448723 10 1 0 -2.648813 -2.167575 0.726920 11 1 0 -0.608919 -1.520898 2.013998 12 1 0 1.076199 -0.135237 0.825032 13 1 0 1.315461 -1.831556 0.328580 14 1 0 -2.930138 -1.331094 -1.607037 15 6 0 -1.414802 1.268290 -0.334852 16 6 0 -1.138302 0.850237 0.971447 17 1 0 -0.740429 1.787465 -1.019027 18 1 0 -0.168712 1.013798 1.455378 19 6 0 -2.885979 1.453757 -0.446190 20 6 0 -2.439192 0.750591 1.677998 21 8 0 -2.784022 0.507293 2.827829 22 8 0 -3.647695 1.842597 -1.324065 23 8 0 -3.477533 1.109034 0.786836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489023 0.000000 3 C 2.473706 1.365132 0.000000 4 C 2.865152 2.393996 1.420297 0.000000 5 C 2.522282 2.742208 2.410398 1.374457 0.000000 6 C 1.512766 2.521069 2.900637 2.494481 1.491770 7 H 2.206638 1.103306 2.147046 3.404032 3.837910 8 H 1.129554 2.104420 2.924116 3.377475 3.185805 9 H 1.121911 2.157158 3.379082 3.846658 3.354449 10 H 3.969534 3.384330 2.181487 1.106404 2.160003 11 H 3.516346 3.839652 3.415260 2.154005 1.103896 12 H 2.186694 3.229437 3.755638 3.315174 2.111805 13 H 2.158245 3.332413 3.623473 3.111362 2.152714 14 H 3.470107 2.150761 1.101131 2.182992 3.393981 15 C 2.777009 2.200000 2.662526 3.029959 2.958566 16 C 3.062216 2.927030 3.048195 2.724726 2.200000 17 H 2.672446 2.325486 3.244976 3.835140 3.655277 18 H 3.179407 3.522822 3.842646 3.383283 2.427723 19 C 3.984691 2.947500 2.909766 3.392003 3.789352 20 C 4.299236 3.827050 3.450108 2.912669 2.802599 21 O 5.287898 4.922976 4.381056 3.549154 3.358350 22 O 4.764129 3.529485 3.507473 4.276618 4.877216 23 O 4.719953 3.821958 3.369794 3.313764 3.694931 6 7 8 9 10 6 C 0.000000 7 H 3.503208 0.000000 8 H 2.155931 2.603441 0.000000 9 H 2.173706 2.475597 1.805580 0.000000 10 H 3.494553 4.302883 4.419354 4.948891 0.000000 11 H 2.212475 4.929760 4.133710 4.252046 2.497185 12 H 1.126460 4.100372 2.977074 2.318999 4.244496 13 H 1.120073 4.269874 2.254525 2.803770 3.998381 14 H 4.001547 2.493632 3.808259 4.298313 2.495235 15 C 3.069459 2.617762 3.847750 2.854367 3.802014 16 C 2.622870 3.691552 4.145628 3.296381 3.383582 17 H 3.319099 2.403241 3.695499 2.344437 4.725738 18 H 2.451803 4.306605 4.238883 3.219866 4.099108 19 C 4.303613 3.141224 4.939946 4.203940 3.813984 20 C 3.777352 4.561035 5.304340 4.694467 3.076391 21 O 4.508251 5.725374 6.241574 5.737165 3.403971 22 O 5.332209 3.363615 5.604961 4.926672 4.613652 23 O 4.610838 4.285188 5.682793 5.098223 3.380315 11 12 13 14 15 11 H 0.000000 12 H 2.484617 0.000000 13 H 2.576893 1.783595 0.000000 14 H 4.305343 4.836918 4.692780 0.000000 15 C 3.734449 3.085500 4.183722 3.266725 0.000000 16 C 2.643754 2.428294 3.691374 3.823279 1.399156 17 H 4.490189 3.224511 4.374933 3.855643 1.091978 18 H 2.632588 1.807601 3.401248 4.743667 2.196003 19 C 4.481752 4.454185 5.389402 3.017434 1.486995 20 C 2.936403 3.724274 4.752456 3.919935 2.317099 21 O 3.083335 4.396061 5.340620 4.803025 3.529366 22 O 5.629380 5.553883 6.392461 3.266079 2.508820 23 O 4.080614 4.720820 5.641795 3.461862 2.353381 16 17 18 19 20 16 C 0.000000 17 H 2.235774 0.000000 18 H 1.095922 2.654826 0.000000 19 C 2.329873 2.245637 3.345604 0.000000 20 C 1.483731 3.351841 2.296501 2.281718 0.000000 21 O 2.504428 4.540199 2.996667 3.409603 1.224832 22 O 3.542768 2.923744 4.529407 1.225590 3.415455 23 O 2.360733 3.348603 3.377027 1.410363 1.414497 21 22 23 21 O 0.000000 22 O 4.446030 0.000000 23 O 2.238013 2.241199 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.438624 -0.686288 -0.550450 2 6 0 1.385343 -1.392232 0.230210 3 6 0 0.891344 -0.834172 1.373940 4 6 0 0.865299 0.581868 1.480688 5 6 0 1.295004 1.341963 0.419208 6 6 0 2.320526 0.821737 -0.531080 7 1 0 1.303994 -2.478790 0.056838 8 1 0 3.424383 -0.974436 -0.080191 9 1 0 2.465327 -1.061147 -1.607546 10 1 0 0.309270 1.044351 2.317989 11 1 0 1.140716 2.435023 0.417816 12 1 0 2.049308 1.219492 -1.549483 13 1 0 3.322258 1.266919 -0.301060 14 1 0 0.346074 -1.442141 2.112549 15 6 0 -0.301216 -0.703180 -1.002968 16 6 0 -0.257069 0.695275 -0.999545 17 1 0 0.145817 -1.376449 -1.737330 18 1 0 0.256619 1.275807 -1.774241 19 6 0 -1.510797 -1.117179 -0.243578 20 6 0 -1.428331 1.162904 -0.217927 21 8 0 -1.914601 2.256225 0.043615 22 8 0 -2.046787 -2.187768 0.018383 23 8 0 -2.158129 0.039941 0.237212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559910 0.8516906 0.6452603 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 468.2334436727 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) = -0.470172503013E-01 A.U. after 15 cycles Convg = 0.5803D-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 0.001841740 -0.000105952 -0.005537890 2 6 0.011222748 -0.005388791 -0.015145577 3 6 -0.010710658 -0.007624531 0.012847092 4 6 -0.008539893 0.001727615 -0.002027027 5 6 0.006063969 -0.016410744 -0.004832773 6 6 0.002466175 0.001610118 0.008542067 7 1 -0.000121937 0.001519444 0.000889639 8 1 0.000593142 0.001324054 -0.000234659 9 1 -0.000520362 0.000306276 0.000526508 10 1 0.003079871 -0.000231416 -0.002244556 11 1 -0.000212822 0.002245220 -0.000835258 12 1 0.007825282 -0.002093266 -0.004420604 13 1 -0.000970529 -0.004586893 0.000347858 14 1 0.000024349 -0.002020213 0.000012866 15 6 0.001849322 0.011183542 0.009561876 16 6 -0.006028361 0.019164697 -0.010090184 17 1 0.001059380 0.000774180 0.000148345 18 1 -0.007477214 -0.000052686 0.007203950 19 6 -0.009523655 -0.000303090 -0.005960781 20 6 -0.005536547 0.004586053 0.012562155 21 8 0.002747710 -0.000660190 -0.009969446 22 8 0.007648199 -0.004073257 0.008673419 23 8 0.003220091 -0.000890169 -0.000017019 ------------------------------------------------------------------- Cartesian Forces: Max 0.019164697 RMS 0.006398203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015066956 RMS 0.003334265 Search for a local minimum. Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-1.13D-02 R= 9.04D-01 SS= 1.41D+00 RLast= 7.90D-01 DXNew= 2.4000D+00 2.3700D+00 Trust test= 9.04D-01 RLast= 7.90D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00644 0.00901 0.01013 0.01073 Eigenvalues --- 0.01322 0.01732 0.01856 0.01945 0.02078 Eigenvalues --- 0.02158 0.02279 0.02486 0.02753 0.03374 Eigenvalues --- 0.03876 0.04742 0.05726 0.06240 0.07480 Eigenvalues --- 0.09563 0.10023 0.11062 0.12891 0.14165 Eigenvalues --- 0.14951 0.15073 0.15618 0.15795 0.16586 Eigenvalues --- 0.20614 0.22204 0.22982 0.24809 0.24965 Eigenvalues --- 0.25343 0.26822 0.28884 0.30492 0.30942 Eigenvalues --- 0.31182 0.31234 0.31301 0.32530 0.33602 Eigenvalues --- 0.33605 0.33711 0.33827 0.34170 0.34757 Eigenvalues --- 0.35209 0.38070 0.41667 0.42752 0.44603 Eigenvalues --- 0.51029 0.52964 0.55696 0.93439 0.96861 Eigenvalues --- 1.918331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03562631D-02 EMin= 3.50652358D-03 Quartic linear search produced a step of 0.30056. Iteration 1 RMS(Cart)= 0.19389138 RMS(Int)= 0.01949239 Iteration 2 RMS(Cart)= 0.04983459 RMS(Int)= 0.00357689 Iteration 3 RMS(Cart)= 0.00237195 RMS(Int)= 0.00344696 Iteration 4 RMS(Cart)= 0.00019674 RMS(Int)= 0.00344694 Iteration 5 RMS(Cart)= 0.00001387 RMS(Int)= 0.00344694 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00344694 Iteration 1 RMS(Cart)= 0.00186738 RMS(Int)= 0.00035357 Iteration 2 RMS(Cart)= 0.00028838 RMS(Int)= 0.00037555 Iteration 3 RMS(Cart)= 0.00004493 RMS(Int)= 0.00038255 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.00038370 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00038388 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00038391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81385 0.00323 0.00009 0.00704 0.00728 2.82113 R2 2.85871 0.00548 0.00073 0.02668 0.02389 2.88260 R3 2.13455 -0.00062 0.00105 -0.00054 0.00050 2.13505 R4 2.12010 -0.00014 0.00053 0.00054 0.00107 2.12117 R5 2.57972 0.01507 0.00351 0.11126 0.11673 2.69645 R6 2.08495 -0.00011 0.00014 0.00111 0.00125 2.08620 R7 4.15740 0.01304 0.00000 0.00000 0.00000 4.15740 R8 2.68397 -0.00710 0.00102 -0.01397 -0.01326 2.67071 R9 2.08084 0.00017 0.00224 0.00560 0.00784 2.08868 R10 2.59735 0.00259 0.00692 0.00989 0.01447 2.61181 R11 2.09080 -0.00332 0.00317 -0.03087 -0.02770 2.06310 R12 2.81904 -0.00008 0.00518 0.06439 0.06887 2.88791 R13 2.08606 -0.00128 -0.00138 -0.00893 -0.01031 2.07575 R14 4.15740 0.01499 0.00000 0.00000 0.00000 4.15740 R15 2.12870 0.00258 -0.00684 0.03553 0.02531 2.15402 R16 2.11663 0.00292 0.00114 0.01274 0.01389 2.13052 R17 3.41587 0.00891 0.08486 0.23042 0.31398 3.72985 R18 2.64402 -0.00436 0.00354 -0.02779 -0.02047 2.62355 R19 2.06354 0.00093 0.00040 0.00862 0.00901 2.07255 R20 2.81001 0.00130 -0.00385 -0.00144 -0.00567 2.80435 R21 2.07099 -0.00039 -0.00404 -0.05202 -0.05154 2.01945 R22 2.80385 0.00132 -0.00017 -0.01166 -0.01155 2.79229 R23 2.31603 -0.01226 0.00046 -0.05261 -0.05215 2.26388 R24 2.66520 -0.00134 -0.00095 -0.01109 -0.01212 2.65308 R25 2.31460 -0.01000 0.00105 -0.04314 -0.04208 2.27252 R26 2.67301 -0.00357 -0.00307 -0.05387 -0.05659 2.61642 A1 1.99399 -0.00219 -0.00569 -0.02017 -0.02998 1.96401 A2 1.85262 0.00068 0.00598 0.01920 0.02721 1.87983 A3 1.93095 0.00069 -0.00212 -0.00565 -0.00696 1.92399 A4 1.89346 0.00094 0.00073 -0.00262 0.00042 1.89389 A5 1.92517 0.00047 0.00336 0.01710 0.02052 1.94569 A6 1.86112 -0.00047 -0.00192 -0.00717 -0.00966 1.85147 A7 2.09603 0.00067 -0.00942 0.00869 -0.00097 2.09505 A8 2.02269 -0.00058 0.00541 0.00011 0.00503 2.02772 A9 2.10315 0.00032 -0.00002 0.00404 0.00356 2.10671 A10 2.06824 -0.00102 0.00435 0.01075 0.01583 2.08407 A11 2.11235 0.00169 -0.00411 0.01914 0.01487 2.12722 A12 2.08401 -0.00059 -0.00113 -0.02605 -0.02788 2.05613 A13 2.08011 -0.00080 -0.00245 -0.01573 -0.02244 2.05767 A14 2.07470 0.00006 0.00005 0.00504 0.00639 2.08109 A15 2.10645 0.00096 -0.00191 0.01727 0.01666 2.12311 A16 2.11068 0.00537 -0.01797 0.01359 -0.00468 2.10600 A17 2.10002 -0.00218 0.01070 -0.00644 0.00542 2.10544 A18 2.02705 -0.00298 0.00689 -0.00411 0.00245 2.02949 A19 1.99266 -0.00159 0.00927 0.01255 0.02396 2.01663 A20 1.93822 0.00149 -0.02584 0.13498 0.09711 2.03533 A21 1.90606 0.00115 -0.00188 -0.02949 -0.02705 1.87901 A22 1.86216 0.00007 0.02380 -0.09951 -0.07143 1.79073 A23 1.92346 -0.00125 -0.01495 -0.01721 -0.03692 1.88653 A24 1.83449 0.00024 0.00955 -0.00252 0.00967 1.84416 A25 1.94142 -0.00066 -0.02029 0.05746 0.02251 1.96393 A26 2.22053 0.00066 -0.01274 0.00638 -0.00741 2.21313 A27 1.87831 -0.00276 -0.00041 -0.03288 -0.03469 1.84362 A28 2.09993 0.00247 -0.00177 0.03327 0.02994 2.12987 A29 2.14422 -0.00027 0.02442 0.02101 0.04925 2.19348 A30 1.86648 0.00275 -0.00328 0.01849 0.01514 1.88162 A31 2.18395 -0.00218 -0.02303 -0.02289 -0.04875 2.13520 A32 1.93956 -0.00077 -0.01935 -0.18148 -0.21171 1.72785 A33 2.35760 -0.00073 0.00076 -0.01118 -0.01052 2.34708 A34 1.89550 0.00131 0.00346 0.02149 0.02488 1.92038 A35 2.02984 -0.00060 -0.00369 -0.01045 -0.01424 2.01560 A36 2.35635 0.00069 -0.00260 -0.00219 -0.00773 2.34863 A37 1.90348 -0.00148 0.00458 0.00584 0.00891 1.91239 A38 2.02096 0.00100 -0.00265 0.00595 0.00026 2.02122 A39 1.88057 0.00020 -0.00332 -0.01225 -0.01448 1.86609 D1 -0.59703 0.00071 -0.01837 0.03065 0.00918 -0.58785 D2 2.91160 -0.00054 -0.00619 -0.00699 -0.01424 2.89736 D3 1.48869 0.00106 -0.01665 0.02862 0.01009 1.49878 D4 -1.28586 -0.00020 -0.00447 -0.00902 -0.01333 -1.29919 D5 -2.78200 0.00122 -0.01664 0.02797 0.01022 -2.77178 D6 0.72664 -0.00003 -0.00446 -0.00967 -0.01320 0.71344 D7 0.14528 0.00052 -0.00764 -0.02452 -0.02967 0.11562 D8 -1.96085 0.00043 -0.02682 -0.00458 -0.02946 -1.99032 D9 2.30719 -0.00138 -0.02192 -0.06089 -0.08172 2.22547 D10 -1.91731 0.00037 -0.01218 -0.03439 -0.04552 -1.96282 D11 2.25974 0.00029 -0.03136 -0.01444 -0.04531 2.21443 D12 0.24460 -0.00153 -0.02646 -0.07075 -0.09757 0.14703 D13 2.33330 0.00013 -0.01215 -0.03377 -0.04566 2.28764 D14 0.22716 0.00005 -0.03133 -0.01383 -0.04545 0.18171 D15 -1.78798 -0.00177 -0.02643 -0.07013 -0.09771 -1.88569 D16 0.52075 -0.00005 0.02178 0.00059 0.02435 0.54510 D17 -2.82803 0.00030 0.01664 0.01859 0.03745 -2.79057 D18 -3.00490 0.00107 0.00990 0.03921 0.04909 -2.95581 D19 -0.07049 0.00142 0.00477 0.05722 0.06219 -0.00830 D20 0.03630 -0.00065 0.00757 -0.01129 -0.00148 0.03482 D21 2.95610 0.00062 -0.01987 0.02375 0.00370 2.95980 D22 -2.90155 -0.00127 0.01297 -0.03439 -0.01900 -2.92055 D23 0.01826 0.00000 -0.01447 0.00064 -0.01382 0.00444 D24 -0.49558 -0.00008 -0.03481 0.01099 -0.02524 -0.52082 D25 2.97755 -0.00024 -0.03490 0.00099 -0.03717 2.94038 D26 2.87194 -0.00126 -0.00700 -0.02301 -0.02905 2.84289 D27 0.06188 -0.00142 -0.00710 -0.03301 -0.04098 0.02090 D28 0.37750 0.00019 0.03441 0.01741 0.05324 0.43074 D29 2.52547 0.00111 0.02432 0.12487 0.13926 2.66473 D30 -1.77503 0.00082 0.04155 0.06051 0.09999 -1.67504 D31 -3.08242 0.00041 0.03540 0.02641 0.06529 -3.01713 D32 -0.93445 0.00133 0.02532 0.13386 0.15131 -0.78314 D33 1.04824 0.00104 0.04254 0.06951 0.11204 1.16027 D34 1.54410 -0.00146 0.05986 0.04733 0.09388 1.63798 D35 -0.63745 -0.00048 0.04726 0.01355 0.05329 -0.58415 D36 -2.68002 0.00080 0.04997 0.07973 0.12104 -2.55898 D37 -0.24333 -0.00778 -0.08586 -0.12698 -0.20335 -0.44668 D38 0.00061 -0.00069 -0.01108 -0.06895 -0.08152 -0.08092 D39 2.72153 -0.00051 -0.02208 -0.03817 -0.05773 2.66380 D40 -2.70503 -0.00207 0.03431 -0.09220 -0.06009 -2.76512 D41 0.01590 -0.00189 0.02331 -0.06143 -0.03629 -0.02040 D42 3.08836 0.00071 0.00065 0.03518 0.03508 3.12343 D43 -0.02737 0.00146 -0.01344 0.04248 0.02773 0.00036 D44 0.34685 -0.00015 0.04447 0.02024 0.06524 0.41210 D45 -2.76888 0.00060 0.03038 0.02754 0.05790 -2.71098 D46 -1.31916 0.00035 0.04338 0.23697 0.29040 -1.02876 D47 2.32042 -0.00115 0.04834 0.18775 0.24308 2.56349 D48 -3.06064 -0.00182 0.00488 -0.10051 -0.09673 3.12581 D49 0.00060 0.00171 -0.02550 0.06069 0.03418 0.03478 D50 -0.35190 -0.00101 0.00774 -0.05501 -0.04464 -0.39654 D51 2.70935 0.00252 -0.02264 0.10619 0.08627 2.79562 D52 0.02745 -0.00032 -0.00275 -0.00371 -0.00637 0.02108 D53 -3.09377 0.00027 -0.01399 0.00216 -0.01211 -3.10588 D54 -0.01775 -0.00081 0.01700 -0.03394 -0.01596 -0.03371 D55 3.06078 0.00197 -0.00683 0.09216 0.08711 -3.13530 Item Value Threshold Converged? Maximum Force 0.014969 0.000450 NO RMS Force 0.002800 0.000300 NO Maximum Displacement 0.876112 0.001800 NO RMS Displacement 0.215451 0.001200 NO Predicted change in Energy=-7.013072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310740 -0.492060 -1.311906 2 6 0 -1.144146 -0.429750 -1.640700 3 6 0 -2.057891 -1.326347 -1.010439 4 6 0 -1.795432 -1.774223 0.304049 5 6 0 -0.671873 -1.283602 0.942123 6 6 0 0.565471 -0.879932 0.141206 7 1 0 -1.408196 0.069807 -2.589100 8 1 0 0.780715 -1.273169 -1.979355 9 1 0 0.809403 0.479496 -1.571461 10 1 0 -2.571107 -2.317694 0.847070 11 1 0 -0.522668 -1.447743 2.017933 12 1 0 1.043575 -0.086399 0.805279 13 1 0 1.282418 -1.750027 0.142302 14 1 0 -3.052797 -1.543498 -1.440148 15 6 0 -1.150319 1.237464 -0.205305 16 6 0 -1.122801 0.861404 1.130834 17 1 0 -0.362838 1.766963 -0.755178 18 1 0 -0.292909 0.977513 1.794014 19 6 0 -2.586241 1.385006 -0.549691 20 6 0 -2.518291 0.805207 1.613331 21 8 0 -3.038278 0.526859 2.661328 22 8 0 -3.184076 1.700010 -1.538909 23 8 0 -3.381473 1.098949 0.571405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492877 0.000000 3 C 2.529294 1.426900 0.000000 4 C 2.948086 2.452311 1.413279 0.000000 5 C 2.583160 2.760992 2.394864 1.382111 0.000000 6 C 1.525407 2.510107 2.899586 2.529849 1.528215 7 H 2.213970 1.103967 2.205339 3.452638 3.852717 8 H 1.129821 2.128645 2.999885 3.478724 3.262692 9 H 1.122477 2.155893 3.434703 3.921983 3.408930 10 H 4.037222 3.433591 2.167141 1.091744 2.164595 11 H 3.563106 3.848134 3.397453 2.159610 1.098440 12 H 2.276857 3.299519 3.801762 3.340650 2.096375 13 H 2.154382 3.287923 3.558930 3.082191 2.162526 14 H 3.526380 2.218920 1.105280 2.162505 3.378101 15 C 2.520022 2.200000 2.836380 3.121838 2.810921 16 C 3.139090 3.057603 3.200890 2.842980 2.200000 17 H 2.422156 2.494021 3.536514 3.964125 3.504609 18 H 3.488664 3.808182 4.035826 3.471257 2.445807 19 C 3.535089 2.561890 2.800514 3.366746 3.607185 20 C 4.271222 3.741940 3.411695 2.981645 2.867561 21 O 5.295348 4.796904 4.228168 3.520854 3.439958 22 O 4.131640 2.950857 3.272065 4.170747 4.622622 23 O 4.439663 3.497994 3.183733 3.292738 3.627108 6 7 8 9 10 6 C 0.000000 7 H 3.500277 0.000000 8 H 2.167428 2.639452 0.000000 9 H 2.200176 2.474102 1.799732 0.000000 10 H 3.521864 4.342786 4.507153 5.010131 0.000000 11 H 2.242445 4.930707 4.208039 4.286305 2.514725 12 H 1.139856 4.190154 3.038372 2.454377 4.248100 13 H 1.127422 4.244026 2.231710 2.851579 3.958358 14 H 4.004106 2.574404 3.880675 4.361919 2.462269 15 C 2.747248 2.666909 3.630348 2.506274 3.970552 16 C 2.619519 3.813920 4.225287 3.343900 3.504965 17 H 2.944710 2.708576 3.471127 1.923029 4.912034 18 H 2.630341 4.612970 4.522892 3.576246 4.116465 19 C 3.942153 2.697542 4.521751 3.659831 3.957418 20 C 3.810044 4.408351 5.301932 4.617634 3.215970 21 O 4.617043 5.516617 6.273815 5.720437 3.406063 22 O 4.851597 2.629490 4.975275 4.175954 4.712810 23 O 4.436148 3.865456 5.427442 4.747530 3.522234 11 12 13 14 15 11 H 0.000000 12 H 2.403520 0.000000 13 H 2.620629 1.806721 0.000000 14 H 4.285913 4.893399 4.619620 0.000000 15 C 3.542184 2.754463 3.868351 3.588595 0.000000 16 C 2.545440 2.386944 3.685355 4.014772 1.388325 17 H 4.248532 2.801423 3.985167 4.320211 1.096748 18 H 2.446384 1.973752 3.556582 4.942903 2.190891 19 C 4.344594 4.144460 5.027307 3.096244 1.483996 20 C 3.036775 3.759628 4.810253 3.889197 2.316383 21 O 3.262102 4.525763 5.495281 4.594421 3.505273 22 O 5.444499 5.153592 5.888871 3.247666 2.475605 23 O 4.092780 4.587025 5.482031 3.337199 2.366540 16 17 18 19 20 16 C 0.000000 17 H 2.225898 0.000000 18 H 1.068649 2.669551 0.000000 19 C 2.289100 2.265312 3.304297 0.000000 20 C 1.477618 3.343769 2.239344 2.240413 0.000000 21 O 2.474548 4.513131 2.914168 3.354310 1.202565 22 O 3.475578 2.928840 4.470932 1.197993 3.343735 23 O 2.339014 3.364257 3.323966 1.403951 1.384550 21 22 23 21 O 0.000000 22 O 4.363432 0.000000 23 O 2.193821 2.203104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345385 0.572718 -0.516258 2 6 0 -1.358715 1.216889 0.400369 3 6 0 -0.878636 0.510418 1.543377 4 6 0 -0.765017 -0.897345 1.491867 5 6 0 -1.089364 -1.529322 0.306272 6 6 0 -2.137694 -0.933977 -0.632881 7 1 0 -1.293329 2.317748 0.349599 8 1 0 -3.377580 0.761177 -0.097267 9 1 0 -2.322694 1.069851 -1.522389 10 1 0 -0.241414 -1.419798 2.294853 11 1 0 -0.842354 -2.588262 0.150697 12 1 0 -1.810779 -1.327064 -1.651645 13 1 0 -3.125212 -1.433100 -0.416628 14 1 0 -0.423023 1.033340 2.403965 15 6 0 0.101929 0.581585 -1.117164 16 6 0 0.437714 -0.765029 -1.080772 17 1 0 -0.440585 1.102099 -1.915663 18 1 0 0.149704 -1.498899 -1.802225 19 6 0 1.112120 1.268504 -0.274609 20 6 0 1.653195 -0.905476 -0.252379 21 8 0 2.330933 -1.833879 0.101036 22 8 0 1.315124 2.409079 0.030461 23 8 0 2.022241 0.333440 0.243474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403011 0.9071778 0.7003523 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 472.9574215742 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) = -0.311190480004E-01 A.U. after 19 cycles Convg = 0.4888D-08 -V/T = 0.9993 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 -0.001260395 -0.010217301 0.005198152 2 6 -0.019056211 -0.041218451 0.018958050 3 6 0.026835074 0.027028680 -0.015188905 4 6 0.008496710 0.016495417 -0.009835531 5 6 0.018314746 -0.007292893 -0.019355505 6 6 -0.009496158 -0.010265095 0.023103220 7 1 -0.001933248 -0.000841304 0.003874980 8 1 -0.000852913 0.001009730 0.001190649 9 1 0.002856802 -0.002685000 0.000313033 10 1 -0.003081356 -0.004357319 0.002966762 11 1 0.001950134 -0.001300327 0.000521673 12 1 0.004486222 -0.003234938 -0.018570026 13 1 -0.002501286 0.000550146 0.001126395 14 1 0.005243737 0.002742584 -0.002268181 15 6 -0.011866623 0.023082515 0.004054946 16 6 0.000280321 0.004940194 -0.007323660 17 1 -0.004016121 -0.001644602 0.000519791 18 1 0.011435846 0.000513970 0.014343715 19 6 0.016671957 -0.000055533 0.020212320 20 6 0.016292269 -0.005157535 -0.009888926 21 8 -0.017369129 -0.009161199 0.044349753 22 8 -0.028103359 0.016450899 -0.048420249 23 8 -0.013327020 0.004617362 -0.009882456 ------------------------------------------------------------------- Cartesian Forces: Max 0.048420249 RMS 0.014709012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.085887608 RMS 0.015358778 Search for a local minimum. Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.59D-02 DEPred=-7.01D-03 R=-2.27D+00 Trust test=-2.27D+00 RLast= 7.69D-01 DXMaxT set to 1.19D+00 ITU= -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.76924. Iteration 1 RMS(Cart)= 0.17158790 RMS(Int)= 0.01168910 Iteration 2 RMS(Cart)= 0.02002098 RMS(Int)= 0.00052770 Iteration 3 RMS(Cart)= 0.00032028 RMS(Int)= 0.00051473 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00051473 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051473 Iteration 1 RMS(Cart)= 0.00030686 RMS(Int)= 0.00005098 Iteration 2 RMS(Cart)= 0.00004506 RMS(Int)= 0.00005406 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00005501 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.01197 -0.00560 0.00000 -0.00581 2.81532 R2 2.88260 -0.02095 -0.01837 0.00000 -0.01798 2.86462 R3 2.13505 -0.00176 -0.00039 0.00000 -0.00039 2.13466 R4 2.12117 -0.00113 -0.00082 0.00000 -0.00082 2.12035 R5 2.69645 -0.05064 -0.08979 0.00000 -0.09003 2.60642 R6 2.08620 -0.00325 -0.00096 0.00000 -0.00096 2.08523 R7 4.15740 0.02281 0.00000 0.00000 0.00000 4.15740 R8 2.67071 -0.00836 0.01020 0.00000 0.01027 2.68098 R9 2.08868 -0.00438 -0.00603 0.00000 -0.00603 2.08264 R10 2.61181 -0.00993 -0.01113 0.00000 -0.01081 2.60100 R11 2.06310 0.00583 0.02131 0.00000 0.02131 2.08441 R12 2.88791 -0.03208 -0.05298 0.00000 -0.05291 2.83500 R13 2.07575 0.00097 0.00793 0.00000 0.00793 2.08368 R14 4.15740 0.01340 0.00000 0.00000 0.00000 4.15740 R15 2.15402 -0.02504 -0.01947 0.00000 -0.01918 2.13484 R16 2.13052 -0.00201 -0.01068 0.00000 -0.01068 2.11984 R17 3.72985 0.01611 -0.24152 0.00000 -0.24137 3.48848 R18 2.62355 0.02751 0.01574 0.00000 0.01539 2.63894 R19 2.07255 -0.00394 -0.00693 0.00000 -0.00693 2.06562 R20 2.80435 0.01508 0.00436 0.00000 0.00443 2.80877 R21 2.01945 0.04361 0.03965 0.00000 0.03927 2.05872 R22 2.79229 0.01713 0.00889 0.00000 0.00886 2.80115 R23 2.26388 0.05833 0.04012 0.00000 0.04012 2.30399 R24 2.65308 0.01277 0.00932 0.00000 0.00930 2.66238 R25 2.27252 0.04828 0.03237 0.00000 0.03237 2.30489 R26 2.61642 0.02913 0.04353 0.00000 0.04345 2.65987 A1 1.96401 -0.00616 0.02306 0.00000 0.02358 1.98759 A2 1.87983 0.00415 -0.02093 0.00000 -0.02119 1.85864 A3 1.92399 0.00190 0.00535 0.00000 0.00525 1.92924 A4 1.89389 0.00310 -0.00033 0.00000 -0.00065 1.89324 A5 1.94569 -0.00105 -0.01579 0.00000 -0.01577 1.92992 A6 1.85147 -0.00142 0.00743 0.00000 0.00750 1.85897 A7 2.09505 0.00556 0.00075 0.00000 0.00073 2.09578 A8 2.02772 -0.00049 -0.00387 0.00000 -0.00380 2.02393 A9 2.10671 -0.00540 -0.00274 0.00000 -0.00265 2.10406 A10 2.08407 0.00082 -0.01218 0.00000 -0.01232 2.07175 A11 2.12722 -0.00478 -0.01143 0.00000 -0.01139 2.11583 A12 2.05613 0.00394 0.02145 0.00000 0.02156 2.07769 A13 2.05767 -0.00310 0.01726 0.00000 0.01773 2.07540 A14 2.08109 0.00191 -0.00491 0.00000 -0.00510 2.07599 A15 2.12311 0.00081 -0.01282 0.00000 -0.01302 2.11009 A16 2.10600 -0.00372 0.00360 0.00000 0.00353 2.10953 A17 2.10544 0.00499 -0.00417 0.00000 -0.00429 2.10115 A18 2.02949 -0.00062 -0.00188 0.00000 -0.00176 2.02774 A19 2.01663 0.00463 -0.01843 0.00000 -0.01873 1.99789 A20 2.03533 -0.01215 -0.07470 0.00000 -0.07315 1.96219 A21 1.87901 -0.00174 0.02081 0.00000 0.02016 1.89917 A22 1.79073 -0.00169 0.05494 0.00000 0.05451 1.84524 A23 1.88653 0.00183 0.02840 0.00000 0.02914 1.91568 A24 1.84416 0.01060 -0.00744 0.00000 -0.00770 1.83646 A25 1.96393 -0.01872 -0.01732 0.00000 -0.01512 1.94881 A26 2.21313 -0.00365 0.00570 0.00000 0.00568 2.21881 A27 1.84362 0.01284 0.02668 0.00000 0.02684 1.87046 A28 2.12987 -0.01065 -0.02303 0.00000 -0.02307 2.10681 A29 2.19348 0.02874 -0.03789 0.00000 -0.03811 2.15537 A30 1.88162 -0.00934 -0.01165 0.00000 -0.01178 1.86985 A31 2.13520 -0.02169 0.03750 0.00000 0.03775 2.17295 A32 1.72785 0.08589 0.16286 0.00000 0.16503 1.89288 A33 2.34708 0.00362 0.00810 0.00000 0.00808 2.35516 A34 1.92038 -0.00979 -0.01914 0.00000 -0.01911 1.90127 A35 2.01560 0.00616 0.01095 0.00000 0.01094 2.02654 A36 2.34863 -0.00331 0.00594 0.00000 0.00639 2.35501 A37 1.91239 -0.00177 -0.00685 0.00000 -0.00660 1.90579 A38 2.02122 0.00520 -0.00020 0.00000 0.00023 2.02145 A39 1.86609 0.00814 0.01114 0.00000 0.01096 1.87705 D1 -0.58785 -0.00506 -0.00706 0.00000 -0.00663 -0.59448 D2 2.89736 -0.00291 0.01095 0.00000 0.01112 2.90848 D3 1.49878 -0.00220 -0.00776 0.00000 -0.00750 1.49128 D4 -1.29919 -0.00005 0.01025 0.00000 0.01024 -1.28895 D5 -2.77178 -0.00056 -0.00786 0.00000 -0.00770 -2.77947 D6 0.71344 0.00159 0.01015 0.00000 0.01005 0.72348 D7 0.11562 0.00041 0.02282 0.00000 0.02243 0.13804 D8 -1.99032 0.00913 0.02266 0.00000 0.02245 -1.96786 D9 2.22547 0.00450 0.06286 0.00000 0.06272 2.28819 D10 -1.96282 -0.00303 0.03501 0.00000 0.03483 -1.92800 D11 2.21443 0.00570 0.03486 0.00000 0.03485 2.24928 D12 0.14703 0.00107 0.07506 0.00000 0.07512 0.22215 D13 2.28764 -0.00258 0.03512 0.00000 0.03504 2.32268 D14 0.18171 0.00615 0.03496 0.00000 0.03506 0.21677 D15 -1.88569 0.00152 0.07516 0.00000 0.07533 -1.81037 D16 0.54510 0.00231 -0.01873 0.00000 -0.01899 0.52611 D17 -2.79057 0.00265 -0.02881 0.00000 -0.02910 -2.81967 D18 -2.95581 0.00117 -0.03776 0.00000 -0.03774 -2.99354 D19 -0.00830 0.00151 -0.04784 0.00000 -0.04784 -0.05614 D20 0.03482 0.00174 0.00114 0.00000 0.00088 0.03569 D21 2.95980 -0.00005 -0.00285 0.00000 -0.00277 2.95703 D22 -2.92055 0.00237 0.01461 0.00000 0.01430 -2.90624 D23 0.00444 0.00058 0.01063 0.00000 0.01066 0.01510 D24 -0.52082 -0.00167 0.01941 0.00000 0.01968 -0.50114 D25 2.94038 -0.00393 0.02859 0.00000 0.02910 2.96948 D26 2.84289 0.00003 0.02235 0.00000 0.02226 2.86515 D27 0.02090 -0.00223 0.03152 0.00000 0.03168 0.05258 D28 0.43074 -0.00127 -0.04095 0.00000 -0.04117 0.38956 D29 2.66473 -0.01520 -0.10712 0.00000 -0.10569 2.55904 D30 -1.67504 -0.00346 -0.07691 0.00000 -0.07662 -1.75166 D31 -3.01713 0.00192 -0.05022 0.00000 -0.05072 -3.06785 D32 -0.78314 -0.01201 -0.11639 0.00000 -0.11523 -0.89837 D33 1.16027 -0.00027 -0.08618 0.00000 -0.08616 1.07411 D34 1.63798 0.01153 -0.07221 0.00000 -0.06998 1.56800 D35 -0.58415 0.01492 -0.04100 0.00000 -0.03950 -0.62365 D36 -2.55898 0.00973 -0.09311 0.00000 -0.09174 -2.65072 D37 -0.44668 0.01091 0.15642 0.00000 0.15591 -0.29077 D38 -0.08092 0.00938 0.06271 0.00000 0.06310 -0.01782 D39 2.66380 -0.00332 0.04441 0.00000 0.04406 2.70786 D40 -2.76512 0.01469 0.04622 0.00000 0.04664 -2.71848 D41 -0.02040 0.00200 0.02792 0.00000 0.02760 0.00721 D42 3.12343 -0.00219 -0.02698 0.00000 -0.02689 3.09655 D43 0.00036 -0.00124 -0.02133 0.00000 -0.02112 -0.02076 D44 0.41210 0.00096 -0.05019 0.00000 -0.05023 0.36187 D45 -2.71098 0.00191 -0.04454 0.00000 -0.04446 -2.75544 D46 -1.02876 -0.02138 -0.22339 0.00000 -0.22499 -1.25375 D47 2.56349 -0.01192 -0.18698 0.00000 -0.18807 2.37542 D48 3.12581 0.00087 0.07441 0.00000 0.07450 -3.08287 D49 0.03478 -0.00246 -0.02629 0.00000 -0.02617 0.00861 D50 -0.39654 0.00250 0.03434 0.00000 0.03408 -0.36246 D51 2.79562 -0.00082 -0.06636 0.00000 -0.06660 2.72902 D52 0.02108 -0.00011 0.00490 0.00000 0.00488 0.02596 D53 -3.10588 0.00064 0.00931 0.00000 0.00938 -3.09649 D54 -0.03371 0.00121 0.01228 0.00000 0.01217 -0.02154 D55 -3.13530 -0.00118 -0.06701 0.00000 -0.06724 3.08064 Item Value Threshold Converged? Maximum Force 0.084337 0.000450 NO RMS Force 0.015292 0.000300 NO Maximum Displacement 0.706127 0.001800 NO RMS Displacement 0.170963 0.001200 NO Predicted change in Energy=-3.591528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415986 -0.581308 -1.237930 2 6 0 -1.007577 -0.437727 -1.653100 3 6 0 -1.976190 -1.242729 -1.090860 4 6 0 -1.793200 -1.701409 0.239130 5 6 0 -0.678647 -1.293645 0.936231 6 6 0 0.595306 -0.954039 0.220439 7 1 0 -1.179628 0.049351 -2.628177 8 1 0 0.854122 -1.405258 -1.874466 9 1 0 0.992671 0.350075 -1.480699 10 1 0 -2.634928 -2.193830 0.754563 11 1 0 -0.590174 -1.498736 2.016008 12 1 0 1.072628 -0.125144 0.821549 13 1 0 1.309850 -1.816122 0.288291 14 1 0 -2.958494 -1.376078 -1.572413 15 6 0 -1.359354 1.266718 -0.307321 16 6 0 -1.133517 0.857599 1.008637 17 1 0 -0.661718 1.793731 -0.963357 18 1 0 -0.192253 1.015129 1.534053 19 6 0 -2.827336 1.434463 -0.468854 20 6 0 -2.457151 0.759004 1.668563 21 8 0 -2.839606 0.503561 2.798222 22 8 0 -3.557743 1.803094 -1.372800 23 8 0 -3.462063 1.097537 0.742971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489803 0.000000 3 C 2.486285 1.379258 0.000000 4 C 2.883892 2.407204 1.418713 0.000000 5 C 2.536261 2.746894 2.407344 1.376390 0.000000 6 C 1.515891 2.519118 2.900937 2.502772 1.500215 7 H 2.208280 1.103459 2.160399 3.415125 3.841825 8 H 1.129616 2.109749 2.941278 3.400486 3.203412 9 H 1.122041 2.156697 3.391626 3.863609 3.366997 10 H 3.984762 3.395440 2.178099 1.103021 2.161104 11 H 3.527343 3.842176 3.411628 2.155375 1.102637 12 H 2.209235 3.247899 3.768500 3.322167 2.108438 13 H 2.157107 3.322566 3.609556 3.105559 2.155674 14 H 3.482909 2.166355 1.102088 2.178403 3.390840 15 C 2.726366 2.200000 2.700322 3.049034 2.926644 16 C 3.085203 2.962865 3.086966 2.752425 2.200000 17 H 2.622527 2.361094 3.311220 3.865518 3.624998 18 H 3.256142 3.596316 3.894935 3.408729 2.434011 19 C 3.895376 2.866890 2.877272 3.377036 3.746158 20 C 4.301053 3.816657 3.442771 2.921942 2.812962 21 O 5.297768 4.904755 4.349710 3.536356 3.371455 22 O 4.636172 3.406346 3.443521 4.241872 4.817739 23 O 4.667093 3.758017 3.323793 3.297433 3.674576 6 7 8 9 10 6 C 0.000000 7 H 3.503112 0.000000 8 H 2.158520 2.611533 0.000000 9 H 2.180019 2.475080 1.804284 0.000000 10 H 3.500968 4.311924 4.439268 4.962592 0.000000 11 H 2.219488 4.930769 4.150966 4.260336 2.501083 12 H 1.129707 4.123556 2.992478 2.352142 4.246165 13 H 1.121769 4.264186 2.248114 2.814665 3.990156 14 H 4.002740 2.512141 3.824674 4.312740 2.487615 15 C 3.005160 2.626910 3.807213 2.783715 3.837978 16 C 2.625284 3.725829 4.169353 3.312861 3.410279 17 H 3.245261 2.466316 3.655327 2.255833 4.769219 18 H 2.494685 4.385407 4.309428 3.306821 4.107515 19 C 4.230194 3.048960 4.857251 4.097827 3.833833 20 C 3.788017 4.538463 5.310518 4.688960 3.096163 21 O 4.535216 5.692771 6.254696 5.746222 3.390333 22 O 5.233355 3.210455 5.478115 4.777988 4.620894 23 O 4.576488 4.203908 5.634218 5.034686 3.393727 11 12 13 14 15 11 H 0.000000 12 H 2.465441 0.000000 13 H 2.587631 1.788867 0.000000 14 H 4.301250 4.852405 4.677032 0.000000 15 C 3.692863 3.020955 4.121081 3.337975 0.000000 16 C 2.619606 2.422367 3.692929 3.870616 1.396469 17 H 4.440954 3.142599 4.299389 3.961542 1.093079 18 H 2.590394 1.846025 3.438636 4.797926 2.194557 19 C 4.447819 4.394000 5.315627 3.022281 1.486339 20 C 2.950205 3.736107 4.767255 3.913291 2.316690 21 O 3.111430 4.428102 5.375748 4.759163 3.523912 22 O 5.585031 5.474816 6.288992 3.241308 2.501171 23 O 4.075415 4.697292 5.609572 3.425399 2.356506 16 17 18 19 20 16 C 0.000000 17 H 2.233315 0.000000 18 H 1.089429 2.657758 0.000000 19 C 2.320511 2.250225 3.336336 0.000000 20 C 1.482306 3.349813 2.283299 2.271967 0.000000 21 O 2.497739 4.534006 2.977970 3.397133 1.219694 22 O 3.527332 2.924841 4.516326 1.219222 3.398723 23 O 2.355902 3.352339 3.365154 1.408870 1.407542 21 22 23 21 O 0.000000 22 O 4.427407 0.000000 23 O 2.228075 2.232365 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424701 0.661120 -0.542168 2 6 0 -1.383882 1.359393 0.263204 3 6 0 -0.888540 0.773795 1.409530 4 6 0 -0.841734 -0.642092 1.485809 5 6 0 -1.251497 -1.380934 0.399229 6 6 0 -2.286115 -0.848412 -0.547677 7 1 0 -1.306966 2.449741 0.112053 8 1 0 -3.420284 0.927497 -0.079686 9 1 0 -2.443607 1.059223 -1.591041 10 1 0 -0.289861 -1.114018 2.316096 11 1 0 -1.076153 -2.469048 0.366467 12 1 0 -2.006443 -1.251792 -1.565177 13 1 0 -3.284200 -1.304194 -0.314324 14 1 0 -0.360843 1.368450 2.172760 15 6 0 0.256904 0.677244 -1.033905 16 6 0 0.292947 -0.718697 -1.020678 17 1 0 -0.211139 1.318074 -1.785632 18 1 0 -0.175486 -1.339443 -1.783633 19 6 0 1.428583 1.153824 -0.253364 20 6 0 1.478564 -1.117420 -0.225339 21 8 0 2.006610 -2.178998 0.060793 22 8 0 1.895691 2.246813 0.018087 23 8 0 2.134175 0.038259 0.239153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2502834 0.8642361 0.6564937 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 469.1411374255 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) = -0.482238615413E-01 A.U. after 16 cycles Convg = 0.4956D-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 0.000361246 -0.001401056 -0.002278868 2 6 0.001671009 -0.011877926 -0.005889396 3 6 -0.000111430 0.000618357 0.007006309 4 6 -0.004551535 0.004953223 -0.004432581 5 6 0.009638038 -0.013346743 -0.008286093 6 6 -0.001227979 -0.000386062 0.011842551 7 1 -0.000654599 0.000968228 0.001714058 8 1 0.000254081 0.001324034 0.000087429 9 1 -0.000254117 -0.000045219 0.000963073 10 1 0.001583536 -0.001083861 -0.001117187 11 1 0.000253789 0.001413412 -0.000550381 12 1 0.006811258 -0.002514754 -0.007990030 13 1 -0.001405518 -0.003384757 0.000516229 14 1 0.001362265 -0.001005665 -0.000422573 15 6 -0.000496008 0.011600222 0.005839566 16 6 -0.004104342 0.014467580 -0.009113410 17 1 0.000149049 -0.000318641 0.000133751 18 1 -0.002846280 -0.000024130 0.008156385 19 6 -0.002965533 -0.000566530 -0.001477933 20 6 -0.001550333 0.001908205 0.006763281 21 8 -0.000131170 -0.002222359 0.002452580 22 8 -0.001394995 0.000656183 -0.002395438 23 8 -0.000390432 0.000268259 -0.001521322 ------------------------------------------------------------------- Cartesian Forces: Max 0.014467580 RMS 0.004765737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012980071 RMS 0.002869187 Search for a local minimum. Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00731 0.00912 0.00990 0.01303 Eigenvalues --- 0.01318 0.01751 0.01846 0.01978 0.02158 Eigenvalues --- 0.02266 0.02421 0.02552 0.03277 0.03856 Eigenvalues --- 0.04740 0.05718 0.06040 0.06494 0.07683 Eigenvalues --- 0.09256 0.09868 0.12286 0.13956 0.14294 Eigenvalues --- 0.14936 0.15165 0.15603 0.15727 0.16179 Eigenvalues --- 0.20591 0.22111 0.23140 0.24861 0.24987 Eigenvalues --- 0.25383 0.26793 0.28935 0.30923 0.31094 Eigenvalues --- 0.31178 0.31231 0.32442 0.32977 0.33577 Eigenvalues --- 0.33602 0.33652 0.33734 0.34499 0.34756 Eigenvalues --- 0.37072 0.39849 0.42527 0.43055 0.46542 Eigenvalues --- 0.51053 0.54301 0.64087 0.96812 1.03579 Eigenvalues --- 1.561301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.28210353D-03 EMin= 3.98876328D-03 Quartic linear search produced a step of -0.03811. Iteration 1 RMS(Cart)= 0.05186585 RMS(Int)= 0.00519592 Iteration 2 RMS(Cart)= 0.00882389 RMS(Int)= 0.00163018 Iteration 3 RMS(Cart)= 0.00013648 RMS(Int)= 0.00162995 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00162995 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00162995 Iteration 1 RMS(Cart)= 0.00120315 RMS(Int)= 0.00019606 Iteration 2 RMS(Cart)= 0.00017445 RMS(Int)= 0.00020775 Iteration 3 RMS(Cart)= 0.00002513 RMS(Int)= 0.00021122 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00021175 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00021183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81532 0.00013 -0.00006 0.02463 0.02510 2.84042 R2 2.86462 -0.00062 -0.00022 0.02094 0.01943 2.88404 R3 2.13466 -0.00092 0.00000 -0.00354 -0.00354 2.13112 R4 2.12035 -0.00038 -0.00001 -0.00052 -0.00053 2.11982 R5 2.60642 -0.00165 -0.00102 0.01719 0.01707 2.62349 R6 2.08523 -0.00099 -0.00001 -0.00214 -0.00214 2.08309 R7 4.15740 0.01140 0.00000 0.00000 0.00000 4.15740 R8 2.68098 -0.00797 0.00011 -0.04180 -0.04166 2.63932 R9 2.08264 -0.00091 -0.00007 0.00412 0.00405 2.08669 R10 2.60100 0.00007 -0.00014 0.01160 0.01057 2.61157 R11 2.08441 -0.00125 0.00024 -0.00144 -0.00120 2.08321 R12 2.83500 -0.00813 -0.00061 -0.02277 -0.02374 2.81125 R13 2.08368 -0.00078 0.00009 -0.00615 -0.00606 2.07762 R14 4.15740 0.01298 0.00000 0.00000 0.00000 4.15740 R15 2.13484 -0.00324 -0.00023 -0.03242 -0.03242 2.10242 R16 2.11984 0.00174 -0.00012 0.01628 0.01616 2.13600 R17 3.48848 0.00949 -0.00277 0.25640 0.25424 3.74273 R18 2.63894 0.00307 0.00019 0.01047 0.01139 2.65034 R19 2.06562 -0.00014 -0.00008 0.00349 0.00341 2.06903 R20 2.80877 0.00387 0.00005 0.01512 0.01464 2.82341 R21 2.05872 0.00813 0.00047 0.01106 0.01285 2.07157 R22 2.80115 0.00454 0.00010 0.01765 0.01805 2.81920 R23 2.30399 0.00281 0.00046 -0.00261 -0.00215 2.30185 R24 2.66238 0.00216 0.00011 0.00321 0.00338 2.66576 R25 2.30489 0.00278 0.00037 -0.00048 -0.00011 2.30478 R26 2.65987 0.00360 0.00050 0.00599 0.00707 2.66693 A1 1.98759 -0.00235 0.00024 -0.01215 -0.01431 1.97328 A2 1.85864 0.00087 -0.00023 0.00220 0.00303 1.86167 A3 1.92924 0.00100 0.00007 0.00880 0.00919 1.93842 A4 1.89324 0.00131 0.00001 0.02200 0.02306 1.91630 A5 1.92992 -0.00028 -0.00018 -0.01336 -0.01318 1.91675 A6 1.85897 -0.00037 0.00008 -0.00607 -0.00624 1.85273 A7 2.09578 0.00150 0.00001 0.00091 0.00077 2.09655 A8 2.02393 -0.00032 -0.00005 0.00107 0.00102 2.02494 A9 2.10406 -0.00091 -0.00003 -0.00010 -0.00019 2.10387 A10 2.07175 -0.00050 -0.00013 -0.01030 -0.01032 2.06143 A11 2.11583 0.00012 -0.00013 0.00598 0.00565 2.12148 A12 2.07769 0.00043 0.00024 0.00843 0.00847 2.08616 A13 2.07540 -0.00107 0.00018 -0.01591 -0.01763 2.05777 A14 2.07599 0.00034 -0.00005 0.01110 0.01145 2.08743 A15 2.11009 0.00083 -0.00014 0.01218 0.01275 2.12284 A16 2.10953 0.00332 0.00004 0.02660 0.02650 2.13603 A17 2.10115 -0.00049 -0.00004 -0.00328 -0.00260 2.09855 A18 2.02774 -0.00254 -0.00003 -0.02604 -0.02646 2.00127 A19 1.99789 -0.00094 -0.00020 -0.02815 -0.02748 1.97041 A20 1.96219 -0.00198 -0.00091 -0.07659 -0.08092 1.88127 A21 1.89917 0.00128 0.00026 0.03292 0.03561 1.93478 A22 1.84524 0.00079 0.00064 0.08656 0.08952 1.93476 A23 1.91568 -0.00100 0.00030 -0.04482 -0.04794 1.86774 A24 1.83646 0.00205 -0.00007 0.03443 0.03651 1.87297 A25 1.94881 -0.00464 -0.00028 -0.11341 -0.11418 1.83464 A26 2.21881 -0.00014 0.00007 -0.00339 -0.00322 2.21559 A27 1.87046 0.00033 0.00030 -0.01212 -0.01271 1.85775 A28 2.10681 0.00006 -0.00026 0.02458 0.02478 2.13159 A29 2.15537 0.00377 -0.00042 0.04291 0.04266 2.19803 A30 1.86985 0.00066 -0.00013 0.01231 0.01296 1.88281 A31 2.17295 -0.00459 0.00042 -0.06017 -0.05996 2.11298 A32 1.89288 0.00992 0.00178 0.03749 0.03430 1.92718 A33 2.35516 0.00013 0.00009 0.00025 0.00051 2.35567 A34 1.90127 -0.00116 -0.00022 0.00456 0.00402 1.90529 A35 2.02654 0.00102 0.00013 -0.00483 -0.00454 2.02200 A36 2.35501 0.00005 0.00005 0.00756 0.00421 2.35922 A37 1.90579 -0.00208 -0.00009 -0.01275 -0.01488 1.89091 A38 2.02145 0.00210 -0.00002 0.01100 0.00751 2.02896 A39 1.87705 0.00226 0.00013 0.00800 0.00924 1.88629 D1 -0.59448 -0.00046 -0.00010 -0.02277 -0.02400 -0.61848 D2 2.90848 -0.00106 0.00012 -0.02823 -0.02867 2.87981 D3 1.49128 0.00037 -0.00010 -0.00111 -0.00184 1.48944 D4 -1.28895 -0.00023 0.00012 -0.00657 -0.00650 -1.29545 D5 -2.77947 0.00092 -0.00010 -0.00263 -0.00285 -2.78232 D6 0.72348 0.00032 0.00012 -0.00809 -0.00751 0.71597 D7 0.13804 0.00026 0.00028 -0.03595 -0.03360 0.10444 D8 -1.96786 0.00145 0.00027 -0.07071 -0.07052 -2.03838 D9 2.28819 -0.00072 0.00072 -0.08906 -0.08844 2.19975 D10 -1.92800 -0.00028 0.00041 -0.04623 -0.04415 -1.97215 D11 2.24928 0.00091 0.00040 -0.08100 -0.08107 2.16821 D12 0.22215 -0.00126 0.00086 -0.09934 -0.09899 0.12315 D13 2.32268 -0.00044 0.00040 -0.04431 -0.04255 2.28013 D14 0.21677 0.00075 0.00040 -0.07907 -0.07947 0.13730 D15 -1.81037 -0.00143 0.00085 -0.09742 -0.09739 -1.90775 D16 0.52611 0.00029 -0.00020 0.05135 0.05190 0.57801 D17 -2.81967 0.00064 -0.00032 0.07547 0.07548 -2.74419 D18 -2.99354 0.00107 -0.00043 0.05732 0.05704 -2.93651 D19 -0.05614 0.00142 -0.00055 0.08144 0.08062 0.02448 D20 0.03569 -0.00025 0.00002 -0.01931 -0.01910 0.01659 D21 2.95703 0.00033 -0.00004 0.01912 0.01816 2.97519 D22 -2.90624 -0.00056 0.00018 -0.04266 -0.04192 -2.94816 D23 0.01510 0.00002 0.00012 -0.00423 -0.00466 0.01044 D24 -0.50114 -0.00063 0.00021 -0.05528 -0.05664 -0.55778 D25 2.96948 -0.00118 0.00031 -0.04077 -0.04251 2.92697 D26 2.86515 -0.00115 0.00026 -0.09425 -0.09442 2.77073 D27 0.05258 -0.00170 0.00035 -0.07973 -0.08029 -0.02771 D28 0.38956 -0.00005 -0.00046 0.07647 0.07675 0.46632 D29 2.55904 -0.00260 -0.00128 0.02462 0.01998 2.57902 D30 -1.75166 -0.00028 -0.00089 0.08804 0.08461 -1.66706 D31 -3.06785 0.00079 -0.00056 0.06613 0.06699 -3.00086 D32 -0.89837 -0.00176 -0.00137 0.01428 0.01021 -0.88816 D33 1.07411 0.00055 -0.00099 0.07771 0.07484 1.14895 D34 1.56800 -0.00090 -0.00091 0.08961 0.08065 1.64865 D35 -0.62365 0.00099 -0.00053 0.11278 0.10776 -0.51589 D36 -2.65072 0.00085 -0.00112 0.10978 0.10095 -2.54978 D37 -0.29077 -0.00545 0.00181 -0.15063 -0.14851 -0.43928 D38 -0.01782 0.00124 0.00070 0.00723 0.00695 -0.01086 D39 2.70786 -0.00047 0.00052 -0.02099 -0.02015 2.68771 D40 -2.71848 0.00060 0.00051 -0.02047 -0.02058 -2.73906 D41 0.00721 -0.00111 0.00033 -0.04869 -0.04768 -0.04048 D42 3.09655 0.00048 -0.00031 0.03166 0.03116 3.12771 D43 -0.02076 0.00095 -0.00025 0.03268 0.03181 0.01105 D44 0.36187 -0.00004 -0.00057 0.01377 0.01312 0.37499 D45 -2.75544 0.00043 -0.00051 0.01478 0.01376 -2.74168 D46 -1.25375 -0.00251 -0.00249 0.06568 0.06808 -1.18568 D47 2.37542 -0.00224 -0.00210 0.07562 0.07691 2.45233 D48 -3.08287 -0.00117 0.00085 -0.10656 -0.10632 3.09399 D49 0.00861 0.00092 -0.00031 0.04958 0.04854 0.05715 D50 -0.36246 -0.00036 0.00040 -0.10393 -0.10231 -0.46477 D51 2.72902 0.00172 -0.00075 0.05221 0.05254 2.78157 D52 0.02596 -0.00033 0.00006 -0.00121 -0.00113 0.02482 D53 -3.09649 0.00004 0.00010 -0.00046 -0.00068 -3.09717 D54 -0.02154 -0.00035 0.00014 -0.02883 -0.02802 -0.04956 D55 3.08064 0.00125 -0.00076 0.09399 0.09366 -3.10888 Item Value Threshold Converged? Maximum Force 0.008984 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.209327 0.001800 NO RMS Displacement 0.053538 0.001200 NO Predicted change in Energy=-4.829561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451565 -0.595395 -1.231332 2 6 0 -0.989457 -0.433259 -1.626853 3 6 0 -1.959478 -1.262667 -1.080502 4 6 0 -1.783257 -1.705502 0.232329 5 6 0 -0.662028 -1.274027 0.915374 6 6 0 0.628881 -0.993529 0.231283 7 1 0 -1.173689 0.093736 -2.577354 8 1 0 0.882413 -1.395012 -1.899751 9 1 0 1.035758 0.338110 -1.444954 10 1 0 -2.605692 -2.231155 0.744723 11 1 0 -0.582075 -1.427254 2.001134 12 1 0 1.177979 -0.172262 0.742932 13 1 0 1.260139 -1.926894 0.320566 14 1 0 -2.924839 -1.435170 -1.588088 15 6 0 -1.401184 1.296783 -0.331695 16 6 0 -1.168110 0.865921 0.982472 17 1 0 -0.692978 1.807813 -0.992048 18 1 0 -0.228942 0.973008 1.537645 19 6 0 -2.879076 1.472261 -0.463349 20 6 0 -2.480572 0.824987 1.690569 21 8 0 -2.853071 0.492802 2.803409 22 8 0 -3.627349 1.830883 -1.355094 23 8 0 -3.493956 1.160059 0.767264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503087 0.000000 3 C 2.506218 1.388293 0.000000 4 C 2.892934 2.388572 1.396668 0.000000 5 C 2.511768 2.697595 2.380551 1.381982 0.000000 6 C 1.526170 2.526973 2.914243 2.515018 1.487651 7 H 2.219938 1.102324 2.167455 3.391629 3.785726 8 H 1.127742 2.122107 2.960579 3.427530 3.213233 9 H 1.121761 2.174763 3.415663 3.864773 3.324547 10 H 3.990905 3.386594 2.164950 1.102388 2.173257 11 H 3.494172 3.783686 3.379468 2.156138 1.099430 12 H 2.145795 3.222077 3.789133 3.373493 2.151569 13 H 2.198879 3.329275 3.573531 3.052713 2.115362 14 H 3.497513 2.179686 1.104230 2.165689 3.378402 15 C 2.796849 2.200000 2.724553 3.078607 2.951372 16 C 3.108009 2.920337 3.068064 2.748334 2.200000 17 H 2.672572 2.348038 3.322603 3.877008 3.624493 18 H 3.254260 3.545422 3.853270 3.360678 2.371487 19 C 3.994767 2.924963 2.950655 3.432632 3.789232 20 C 4.376347 3.848623 3.508372 3.002680 2.883381 21 O 5.327657 4.894677 4.354876 3.547886 3.389252 22 O 4.747597 3.486927 3.525230 4.292622 4.856812 23 O 4.758481 3.813525 3.411519 3.379953 3.737182 6 7 8 9 10 6 C 0.000000 7 H 3.509964 0.000000 8 H 2.183294 2.627369 0.000000 9 H 2.179124 2.494736 1.798351 0.000000 10 H 3.501114 4.300227 4.456372 4.965477 0.000000 11 H 2.187900 4.860655 4.166854 4.196357 2.513931 12 H 1.112553 4.077425 2.926816 2.251122 4.307576 13 H 1.130322 4.290036 2.314171 2.880564 3.900914 14 H 4.016725 2.526406 3.820198 4.341813 2.485449 15 C 3.111854 2.557746 3.862561 2.845538 3.880189 16 C 2.692771 3.642618 4.198056 3.320846 3.422726 17 H 3.330370 2.383766 3.682916 2.313802 4.794592 18 H 2.511914 4.312642 4.319528 3.301281 4.067471 19 C 4.343777 3.045931 4.943005 4.192347 3.905057 20 C 3.886543 4.523035 5.397079 4.736363 3.201606 21 O 4.577008 5.650858 6.295824 5.761555 3.423350 22 O 5.348774 3.245311 5.571445 4.897041 4.685421 23 O 4.682201 4.207987 5.726601 5.107624 3.505689 11 12 13 14 15 11 H 0.000000 12 H 2.501173 0.000000 13 H 2.543167 1.806620 0.000000 14 H 4.286155 4.884845 4.625883 0.000000 15 C 3.678778 3.156739 4.230860 3.370996 0.000000 16 C 2.576773 2.576691 3.759565 3.871550 1.402498 17 H 4.408752 3.229757 4.414256 3.981634 1.094885 18 H 2.469976 1.980566 3.479665 4.778848 2.230115 19 C 4.444893 4.540844 5.413121 3.117737 1.494085 20 C 2.961980 3.908647 4.841763 4.006904 2.340347 21 O 3.080208 4.575723 5.379399 4.796611 3.547286 22 O 5.581525 5.612974 6.388760 3.348866 2.507672 23 O 4.086034 4.858256 5.685968 3.550604 2.367720 16 17 18 19 20 16 C 0.000000 17 H 2.238669 0.000000 18 H 1.096230 2.703992 0.000000 19 C 2.320658 2.274015 3.358041 0.000000 20 C 1.491856 3.370144 2.261666 2.284105 0.000000 21 O 2.508809 4.560784 2.952763 3.410532 1.219637 22 O 3.527496 2.956834 4.544564 1.218085 3.406316 23 O 2.354229 3.370496 3.359880 1.410658 1.411281 21 22 23 21 O 0.000000 22 O 4.436566 0.000000 23 O 2.236482 2.229844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452694 -0.709590 -0.555193 2 6 0 1.366686 -1.366398 0.250078 3 6 0 0.907749 -0.771031 1.417242 4 6 0 0.889522 0.624052 1.481216 5 6 0 1.311407 1.327994 0.369302 6 6 0 2.364928 0.814030 -0.546689 7 1 0 1.221709 -2.445376 0.077145 8 1 0 3.433001 -1.038203 -0.104844 9 1 0 2.453613 -1.084650 -1.612395 10 1 0 0.387111 1.123921 2.325593 11 1 0 1.127400 2.409435 0.295993 12 1 0 2.179820 1.149659 -1.591132 13 1 0 3.343745 1.271630 -0.214805 14 1 0 0.409800 -1.358664 2.208480 15 6 0 -0.304950 -0.712281 -1.021836 16 6 0 -0.286154 0.689952 -1.002084 17 1 0 0.162116 -1.366255 -1.765435 18 1 0 0.213219 1.337054 -1.732566 19 6 0 -1.507313 -1.130139 -0.239527 20 6 0 -1.496342 1.153817 -0.263228 21 8 0 -1.940142 2.238094 0.075740 22 8 0 -2.014073 -2.197810 0.055440 23 8 0 -2.185897 0.019591 0.216105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553519 0.8362214 0.6402456 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 467.0291708739 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) = -0.494343078029E-01 A.U. after 18 cycles Convg = 0.5846D-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 -0.009037623 -0.002533945 -0.001515518 2 6 0.005239449 -0.009146256 -0.004210317 3 6 0.000836244 0.007460066 -0.013382275 4 6 0.001992914 -0.001795391 0.009031769 5 6 0.002323066 -0.007943228 0.006299518 6 6 -0.003141579 -0.004837945 -0.010296519 7 1 0.000219644 -0.001408591 -0.000117397 8 1 -0.000495770 0.000440262 0.001525620 9 1 -0.002026482 0.000464354 0.000020701 10 1 0.001561878 0.000348064 0.000695256 11 1 -0.001107063 -0.001219270 0.003092520 12 1 0.005494974 0.001646179 0.005654629 13 1 -0.001078444 0.003258611 -0.002754027 14 1 0.002470805 0.001221945 -0.000136480 15 6 -0.002574519 0.000446801 0.011818156 16 6 -0.000283779 0.015920018 0.000098409 17 1 -0.002506960 0.000014647 0.001324430 18 1 -0.003777904 0.001844650 0.000924171 19 6 0.004309070 -0.000543997 0.003451519 20 6 0.000362765 -0.011426903 -0.010211561 21 8 0.000791288 0.003959635 0.001534797 22 8 -0.001924988 0.000806305 -0.004012833 23 8 0.002353018 0.003023989 0.001165429 ------------------------------------------------------------------- Cartesian Forces: Max 0.015920018 RMS 0.004897116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013298617 RMS 0.003025414 Search for a local minimum. Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.21D-03 DEPred=-4.83D-03 R= 2.51D-01 Trust test= 2.51D-01 RLast= 5.78D-01 DXMaxT set to 1.19D+00 ITU= 0 0 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.00864 0.00991 0.01130 0.01293 Eigenvalues --- 0.01524 0.01750 0.01958 0.02005 0.02151 Eigenvalues --- 0.02281 0.02433 0.02543 0.03559 0.03941 Eigenvalues --- 0.04880 0.05711 0.06163 0.07091 0.07311 Eigenvalues --- 0.09251 0.09757 0.12262 0.13906 0.14266 Eigenvalues --- 0.15003 0.15176 0.15700 0.15897 0.17138 Eigenvalues --- 0.20373 0.22255 0.23582 0.24768 0.24981 Eigenvalues --- 0.25265 0.26614 0.29137 0.30884 0.31175 Eigenvalues --- 0.31185 0.31290 0.32356 0.32891 0.33558 Eigenvalues --- 0.33639 0.33690 0.33751 0.34752 0.34933 Eigenvalues --- 0.37703 0.41303 0.42615 0.44841 0.45222 Eigenvalues --- 0.50716 0.54553 0.59704 0.95814 0.97092 Eigenvalues --- 1.549101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22699327D-03 EMin= 4.52098270D-03 Quartic linear search produced a step of -0.39962. Iteration 1 RMS(Cart)= 0.03841397 RMS(Int)= 0.00114641 Iteration 2 RMS(Cart)= 0.00120530 RMS(Int)= 0.00085695 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00085695 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00085695 Iteration 1 RMS(Cart)= 0.00052095 RMS(Int)= 0.00008725 Iteration 2 RMS(Cart)= 0.00007762 RMS(Int)= 0.00009257 Iteration 3 RMS(Cart)= 0.00001148 RMS(Int)= 0.00009420 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00009445 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84042 -0.00864 -0.01003 -0.01185 -0.02214 2.81828 R2 2.88404 0.00085 -0.00776 0.00301 -0.00425 2.87979 R3 2.13112 -0.00141 0.00141 -0.00511 -0.00370 2.12743 R4 2.11982 -0.00067 0.00021 -0.00204 -0.00183 2.11799 R5 2.62349 -0.00698 -0.00682 -0.01145 -0.01865 2.60485 R6 2.08309 -0.00061 0.00086 -0.00346 -0.00260 2.08049 R7 4.15740 0.00689 0.00000 0.00000 0.00000 4.15740 R8 2.63932 0.01330 0.01665 0.00068 0.01735 2.65667 R9 2.08669 -0.00229 -0.00162 -0.00507 -0.00669 2.08000 R10 2.61157 -0.00058 -0.00422 0.00121 -0.00262 2.60895 R11 2.08321 -0.00101 0.00048 -0.00284 -0.00236 2.08085 R12 2.81125 0.00188 0.00949 -0.01587 -0.00618 2.80507 R13 2.07762 0.00314 0.00242 0.00231 0.00474 2.08236 R14 4.15740 0.00486 0.00000 0.00000 0.00000 4.15740 R15 2.10242 0.00985 0.01295 0.00244 0.01526 2.11768 R16 2.13600 -0.00351 -0.00646 -0.00191 -0.00837 2.12763 R17 3.74273 0.00361 -0.10160 0.14601 0.04399 3.78671 R18 2.65034 -0.00793 -0.00455 -0.00228 -0.00727 2.64306 R19 2.06903 -0.00241 -0.00136 -0.00360 -0.00497 2.06407 R20 2.82341 -0.00384 -0.00585 0.00168 -0.00464 2.81877 R21 2.07157 -0.00320 -0.00514 0.00906 0.00329 2.07486 R22 2.81920 -0.00424 -0.00721 0.00393 -0.00279 2.81640 R23 2.30185 0.00436 0.00086 0.00656 0.00742 2.30927 R24 2.66576 -0.00220 -0.00135 0.00251 0.00085 2.66660 R25 2.30478 0.00008 0.00004 0.00408 0.00413 2.30891 R26 2.66693 -0.00157 -0.00282 0.00604 0.00349 2.67042 A1 1.97328 0.00473 0.00572 0.00752 0.01404 1.98732 A2 1.86167 -0.00092 -0.00121 0.00245 0.00086 1.86253 A3 1.93842 -0.00276 -0.00367 -0.00796 -0.01169 1.92673 A4 1.91630 -0.00224 -0.00921 -0.00330 -0.01287 1.90343 A5 1.91675 -0.00024 0.00527 -0.00036 0.00482 1.92157 A6 1.85273 0.00118 0.00249 0.00134 0.00391 1.85664 A7 2.09655 -0.00131 -0.00031 -0.00202 -0.00238 2.09417 A8 2.02494 0.00089 -0.00041 0.00370 0.00338 2.02832 A9 2.10387 0.00037 0.00008 -0.00039 -0.00025 2.10362 A10 2.06143 0.00054 0.00412 -0.00194 0.00210 2.06353 A11 2.12148 -0.00180 -0.00226 -0.00515 -0.00737 2.11411 A12 2.08616 0.00147 -0.00339 0.01041 0.00711 2.09328 A13 2.05777 0.00136 0.00704 0.00453 0.01213 2.06990 A14 2.08743 0.00111 -0.00457 0.00708 0.00211 2.08954 A15 2.12284 -0.00226 -0.00510 -0.00310 -0.00869 2.11414 A16 2.13603 -0.00554 -0.01059 -0.00713 -0.01764 2.11839 A17 2.09855 0.00094 0.00104 -0.00003 0.00070 2.09925 A18 2.00127 0.00462 0.01058 0.00282 0.01348 2.01475 A19 1.97041 0.00143 0.01098 -0.00192 0.00862 1.97904 A20 1.88127 0.00407 0.03234 -0.00335 0.03066 1.91193 A21 1.93478 -0.00266 -0.01423 -0.00786 -0.02314 1.91164 A22 1.93476 -0.00326 -0.03577 0.01221 -0.02481 1.90995 A23 1.86774 0.00078 0.01916 -0.01438 0.00632 1.87406 A24 1.87297 -0.00059 -0.01459 0.01647 0.00111 1.87408 A25 1.83464 0.00108 0.04563 -0.05436 -0.00881 1.82583 A26 2.21559 -0.00089 0.00129 -0.00680 -0.00537 2.21022 A27 1.85775 0.00352 0.00508 0.00888 0.01364 1.87140 A28 2.13159 -0.00278 -0.00990 -0.00749 -0.01734 2.11425 A29 2.19803 -0.00244 -0.01705 0.02022 0.00258 2.20061 A30 1.88281 -0.00162 -0.00518 -0.00254 -0.00749 1.87533 A31 2.11298 0.00490 0.02396 -0.00940 0.01434 2.12732 A32 1.92718 -0.00953 -0.01371 -0.00852 -0.02058 1.90660 A33 2.35567 -0.00032 -0.00020 -0.00020 -0.00014 2.35552 A34 1.90529 -0.00177 -0.00161 -0.00695 -0.00921 1.89609 A35 2.02200 0.00209 0.00181 0.00677 0.00883 2.03083 A36 2.35922 -0.00086 -0.00168 0.00139 -0.00412 2.35510 A37 1.89091 0.00147 0.00595 -0.00060 0.00275 1.89366 A38 2.02896 -0.00022 -0.00300 0.00945 0.00256 2.03152 A39 1.88629 -0.00144 -0.00369 0.00504 0.00149 1.88778 D1 -0.61848 0.00081 0.00959 0.02041 0.03042 -0.58806 D2 2.87981 0.00085 0.01146 0.01659 0.02821 2.90802 D3 1.48944 0.00025 0.00073 0.02249 0.02345 1.51290 D4 -1.29545 0.00029 0.00260 0.01867 0.02124 -1.27421 D5 -2.78232 -0.00029 0.00114 0.02139 0.02261 -2.75972 D6 0.71597 -0.00025 0.00300 0.01757 0.02039 0.73637 D7 0.10444 -0.00012 0.01343 -0.03850 -0.02601 0.07843 D8 -2.03838 0.00020 0.02818 -0.05033 -0.02228 -2.06067 D9 2.19975 -0.00002 0.03534 -0.06384 -0.02847 2.17128 D10 -1.97215 -0.00047 0.01764 -0.04420 -0.02724 -1.99939 D11 2.16821 -0.00016 0.03240 -0.05604 -0.02351 2.14470 D12 0.12315 -0.00037 0.03956 -0.06955 -0.02970 0.09346 D13 2.28013 -0.00046 0.01700 -0.04369 -0.02726 2.25286 D14 0.13730 -0.00015 0.03176 -0.05553 -0.02353 0.11377 D15 -1.90775 -0.00036 0.03892 -0.06904 -0.02972 -1.93748 D16 0.57801 -0.00163 -0.02074 0.01098 -0.01011 0.56790 D17 -2.74419 -0.00014 -0.03016 0.03313 0.00272 -2.74147 D18 -2.93651 -0.00159 -0.02279 0.01578 -0.00709 -2.94360 D19 0.02448 -0.00010 -0.03222 0.03794 0.00574 0.03022 D20 0.01659 0.00049 0.00763 -0.02368 -0.01627 0.00032 D21 2.97519 0.00154 -0.00726 0.02687 0.01999 2.99518 D22 -2.94816 -0.00061 0.01675 -0.04374 -0.02740 -2.97556 D23 0.01044 0.00044 0.00186 0.00681 0.00886 0.01930 D24 -0.55778 0.00274 0.02264 0.00275 0.02590 -0.53188 D25 2.92697 0.00177 0.01699 0.01745 0.03510 2.96207 D26 2.77073 0.00129 0.03773 -0.05003 -0.01213 2.75859 D27 -0.02771 0.00031 0.03209 -0.03534 -0.00293 -0.03064 D28 0.46632 -0.00208 -0.03067 0.02863 -0.00236 0.46396 D29 2.57902 0.00181 -0.00798 0.03178 0.02512 2.60415 D30 -1.66706 -0.00019 -0.03381 0.04966 0.01690 -1.65016 D31 -3.00086 -0.00170 -0.02677 0.01431 -0.01311 -3.01397 D32 -0.88816 0.00220 -0.00408 0.01746 0.01438 -0.87378 D33 1.14895 0.00020 -0.02991 0.03533 0.00615 1.15510 D34 1.64865 -0.00150 -0.03223 0.00130 -0.02766 1.62098 D35 -0.51589 -0.00394 -0.04306 -0.00190 -0.04281 -0.55871 D36 -2.54978 -0.00277 -0.04034 -0.00082 -0.03780 -2.58758 D37 -0.43928 -0.00505 0.05935 -0.04253 0.01684 -0.42244 D38 -0.01086 -0.00221 -0.00278 -0.00505 -0.00744 -0.01830 D39 2.68771 0.00107 0.00805 0.01064 0.01843 2.70615 D40 -2.73906 -0.00135 0.00822 0.00961 0.01816 -2.72090 D41 -0.04048 0.00192 0.01906 0.02530 0.04403 0.00356 D42 3.12771 -0.00021 -0.01245 -0.00309 -0.01542 3.11229 D43 0.01105 -0.00059 -0.01271 0.01684 0.00438 0.01542 D44 0.37499 0.00015 -0.00524 0.01077 0.00556 0.38055 D45 -2.74168 -0.00023 -0.00550 0.03070 0.02536 -2.71632 D46 -1.18568 0.00056 -0.02720 0.02303 -0.00600 -1.19168 D47 2.45233 -0.00130 -0.03073 0.00249 -0.02982 2.42251 D48 3.09399 0.00238 0.04249 0.07171 0.11428 -3.07491 D49 0.05715 -0.00265 -0.01940 -0.05957 -0.07851 -0.02136 D50 -0.46477 0.00335 0.04089 0.09538 0.13559 -0.32918 D51 2.78157 -0.00169 -0.02100 -0.03590 -0.05720 2.72436 D52 0.02482 -0.00107 0.00045 -0.05417 -0.05368 -0.02885 D53 -3.09717 -0.00135 0.00027 -0.03844 -0.03796 -3.13513 D54 -0.04956 0.00222 0.01120 0.06930 0.08057 0.03101 D55 -3.10888 -0.00166 -0.03743 -0.03340 -0.07126 3.10305 Item Value Threshold Converged? Maximum Force 0.013291 0.000450 NO RMS Force 0.002949 0.000300 NO Maximum Displacement 0.119653 0.001800 NO RMS Displacement 0.038458 0.001200 NO Predicted change in Energy=-2.204534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416694 -0.578332 -1.231735 2 6 0 -1.016451 -0.440788 -1.620789 3 6 0 -1.965298 -1.267826 -1.058868 4 6 0 -1.770800 -1.700104 0.264659 5 6 0 -0.642462 -1.277609 0.938746 6 6 0 0.624487 -0.990177 0.220689 7 1 0 -1.214192 0.068878 -2.576415 8 1 0 0.860645 -1.364743 -1.903940 9 1 0 0.972441 0.371066 -1.446123 10 1 0 -2.574279 -2.244493 0.784819 11 1 0 -0.542825 -1.455860 2.021596 12 1 0 1.185489 -0.185185 0.762051 13 1 0 1.253018 -1.923429 0.261033 14 1 0 -2.924682 -1.458480 -1.563598 15 6 0 -1.376561 1.298374 -0.322469 16 6 0 -1.166162 0.858572 0.988456 17 1 0 -0.661057 1.828709 -0.954787 18 1 0 -0.239874 0.970385 1.567271 19 6 0 -2.846127 1.487548 -0.494358 20 6 0 -2.499597 0.763447 1.647339 21 8 0 -2.888194 0.495905 2.774396 22 8 0 -3.566832 1.871648 -1.403405 23 8 0 -3.486396 1.176731 0.724112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491370 0.000000 3 C 2.485794 1.378426 0.000000 4 C 2.877967 2.389526 1.405852 0.000000 5 C 2.514316 2.718705 2.395925 1.380595 0.000000 6 C 1.523919 2.526964 2.901956 2.498666 1.484380 7 H 2.210619 1.100946 2.157286 3.392758 3.807395 8 H 1.125786 2.111245 2.951185 3.426338 3.216798 9 H 1.120792 2.155297 3.386184 3.839517 3.318681 10 H 3.973475 3.386316 2.173458 1.101138 2.165751 11 H 3.503554 3.810729 3.398242 2.157407 1.101937 12 H 2.172739 3.254505 3.796752 3.358873 2.136824 13 H 2.176483 3.299995 3.539705 3.032056 2.114054 14 H 3.471251 2.163403 1.100689 2.175396 3.391602 15 C 2.750373 2.200000 2.733912 3.080749 2.960617 16 C 3.082106 2.918718 3.058059 2.726956 2.200000 17 H 2.651810 2.391753 3.361608 3.895009 3.637997 18 H 3.265584 3.571864 3.857886 3.342460 2.368669 19 C 3.931614 2.887047 2.947307 3.448704 3.815235 20 C 4.312098 3.785573 3.425653 2.917538 2.849028 21 O 5.303334 4.868108 4.319306 3.517073 3.399746 22 O 4.679781 3.449502 3.541174 4.331925 4.894428 23 O 4.705283 3.770352 3.386534 3.380908 3.762686 6 7 8 9 10 6 C 0.000000 7 H 3.510859 0.000000 8 H 2.170281 2.610065 0.000000 9 H 2.179981 2.479968 1.798646 0.000000 10 H 3.481905 4.301095 4.449954 4.939380 0.000000 11 H 2.196074 4.890528 4.169875 4.202233 2.505667 12 H 1.120628 4.119269 2.933324 2.287103 4.286855 13 H 1.125895 4.255294 2.270065 2.873641 3.876292 14 H 3.999949 2.506870 3.801752 4.306809 2.501132 15 C 3.088152 2.572605 3.820776 2.764111 3.900324 16 C 2.685845 3.651606 4.173372 3.276959 3.413690 17 H 3.313681 2.456144 3.662595 2.243758 4.824689 18 H 2.530653 4.351109 4.325884 3.302944 4.049335 19 C 4.323838 3.001799 4.884940 4.090703 3.954533 20 C 3.856219 4.469316 5.332166 4.666746 3.130051 21 O 4.590075 5.622794 6.277152 5.721265 3.400991 22 O 5.328685 3.187608 5.507024 4.781063 4.766142 23 O 4.674214 4.157370 5.680010 5.023967 3.541245 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 2.557978 1.810268 0.000000 14 H 4.304284 4.891158 4.582426 0.000000 15 C 3.711544 3.152973 4.199426 3.396663 0.000000 16 C 2.610081 2.582819 3.757806 3.869639 1.398649 17 H 4.434098 3.226924 4.384112 4.037358 1.092258 18 H 2.486936 2.003842 3.508439 4.786431 2.229519 19 C 4.505427 4.542084 5.385942 3.135048 1.491629 20 C 2.982339 3.906852 4.819052 3.927820 2.329700 21 O 3.142745 4.594378 5.414776 4.758061 3.538300 22 O 5.652217 5.612871 6.356407 3.395257 2.508854 23 O 4.156754 4.866494 5.682207 3.534611 2.358290 16 17 18 19 20 16 C 0.000000 17 H 2.229908 0.000000 18 H 1.097970 2.697201 0.000000 19 C 2.327366 2.258963 3.363083 0.000000 20 C 1.490377 3.359475 2.270590 2.287197 0.000000 21 O 2.507290 4.543491 2.948878 3.416121 1.221821 22 O 3.537024 2.940515 4.550367 1.222013 3.416744 23 O 2.356817 3.350570 3.360565 1.411107 1.413125 21 22 23 21 O 0.000000 22 O 4.450533 0.000000 23 O 2.241659 2.239578 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395480 -0.775771 -0.536663 2 6 0 1.317602 -1.375696 0.301463 3 6 0 0.886754 -0.726043 1.438292 4 6 0 0.902976 0.679685 1.447468 5 6 0 1.347788 1.342770 0.321190 6 6 0 2.373702 0.747597 -0.571365 7 1 0 1.150236 -2.456790 0.177746 8 1 0 3.374464 -1.119562 -0.099868 9 1 0 2.353309 -1.185389 -1.579068 10 1 0 0.437695 1.225580 2.282943 11 1 0 1.216171 2.433014 0.230031 12 1 0 2.201071 1.096232 -1.622298 13 1 0 3.375020 1.145847 -0.245179 14 1 0 0.394112 -1.275019 2.255266 15 6 0 -0.311484 -0.710514 -1.018996 16 6 0 -0.275094 0.687644 -1.011877 17 1 0 0.125505 -1.370069 -1.772026 18 1 0 0.215103 1.325612 -1.759033 19 6 0 -1.508691 -1.125178 -0.231783 20 6 0 -1.443929 1.161058 -0.217567 21 8 0 -1.916584 2.254394 0.054569 22 8 0 -2.024289 -2.194835 0.056847 23 8 0 -2.178290 0.033845 0.214899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509789 0.8468293 0.6444740 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 467.6267125135 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) = -0.511303916763E-01 A.U. after 15 cycles Convg = 0.3162D-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 -0.000254150 -0.000401268 -0.000287303 2 6 0.005018579 -0.005819186 -0.007523621 3 6 -0.003281553 0.000632568 -0.001627642 4 6 0.000648026 -0.002758881 0.003163135 5 6 -0.000908341 -0.011382782 0.002169376 6 6 0.000876260 0.000190231 -0.004870977 7 1 0.000014602 0.000101354 -0.001005221 8 1 0.000594493 -0.000405086 -0.000203594 9 1 0.000161121 0.000793295 0.000324213 10 1 -0.000147357 0.000967624 0.000397049 11 1 -0.000985668 0.000447382 0.001002379 12 1 0.004174160 -0.000921713 0.000201519 13 1 0.000683714 0.000837560 -0.000604665 14 1 -0.000392769 0.000361555 0.000367474 15 6 -0.002025862 0.004420217 0.009626040 16 6 -0.001933838 0.010172137 -0.000966451 17 1 -0.000417351 -0.000527242 -0.000795474 18 1 -0.005248848 0.001122985 0.000577816 19 6 -0.000880437 0.001912706 0.000798650 20 6 -0.000551847 0.007619160 0.001318859 21 8 0.000914436 -0.001284375 -0.005374070 22 8 0.002912987 -0.002412909 0.003650893 23 8 0.001029641 -0.003665332 -0.000338382 ------------------------------------------------------------------- Cartesian Forces: Max 0.011382782 RMS 0.003245523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008843635 RMS 0.002035721 Search for a local minimum. Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.70D-03 DEPred=-2.20D-03 R= 7.69D-01 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.9930D+00 8.9744D-01 Trust test= 7.69D-01 RLast= 2.99D-01 DXMaxT set to 1.19D+00 ITU= 1 0 0 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00972 0.01064 0.01156 0.01423 Eigenvalues --- 0.01646 0.01779 0.01936 0.02089 0.02164 Eigenvalues --- 0.02281 0.02484 0.02646 0.03864 0.04497 Eigenvalues --- 0.04915 0.05703 0.06085 0.07209 0.07349 Eigenvalues --- 0.09094 0.09855 0.11986 0.14110 0.14748 Eigenvalues --- 0.15039 0.15774 0.15855 0.16256 0.17633 Eigenvalues --- 0.20462 0.22204 0.23823 0.24793 0.24987 Eigenvalues --- 0.25479 0.27067 0.29244 0.30938 0.31185 Eigenvalues --- 0.31204 0.31316 0.32324 0.33234 0.33546 Eigenvalues --- 0.33640 0.33648 0.33725 0.34364 0.34754 Eigenvalues --- 0.37640 0.40651 0.42784 0.43729 0.46486 Eigenvalues --- 0.51366 0.54674 0.65784 0.96808 1.03349 Eigenvalues --- 1.563081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95087112D-03 EMin= 3.31201823D-03 Quartic linear search produced a step of -0.17028. Iteration 1 RMS(Cart)= 0.10508718 RMS(Int)= 0.00375632 Iteration 2 RMS(Cart)= 0.00773474 RMS(Int)= 0.00084656 Iteration 3 RMS(Cart)= 0.00012874 RMS(Int)= 0.00084631 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00084631 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084631 Iteration 1 RMS(Cart)= 0.00039883 RMS(Int)= 0.00005804 Iteration 2 RMS(Cart)= 0.00005368 RMS(Int)= 0.00006142 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00006243 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00006259 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81828 -0.00033 0.00377 -0.01814 -0.01387 2.80441 R2 2.87979 0.00062 0.00072 -0.00601 -0.00572 2.87407 R3 2.12743 0.00064 0.00063 -0.00279 -0.00216 2.12527 R4 2.11799 0.00069 0.00031 -0.00067 -0.00036 2.11763 R5 2.60485 0.00399 0.00318 0.00643 0.00986 2.61471 R6 2.08049 0.00092 0.00044 -0.00164 -0.00120 2.07929 R7 4.15740 0.00884 0.00000 0.00000 0.00000 4.15740 R8 2.65667 0.00449 -0.00296 0.00888 0.00573 2.66241 R9 2.08000 0.00011 0.00114 -0.00387 -0.00273 2.07727 R10 2.60895 0.00010 0.00045 -0.00419 -0.00417 2.60477 R11 2.08085 -0.00018 0.00040 -0.00632 -0.00591 2.07494 R12 2.80507 0.00529 0.00105 0.00545 0.00634 2.81141 R13 2.08236 0.00082 -0.00081 0.00223 0.00142 2.08378 R14 4.15740 0.00786 0.00000 0.00000 0.00000 4.15740 R15 2.11768 0.00354 -0.00260 0.01281 0.00960 2.12728 R16 2.12763 -0.00033 0.00142 -0.00520 -0.00378 2.12386 R17 3.78671 0.00487 -0.00749 0.23786 0.22971 4.01643 R18 2.64306 -0.00541 0.00124 -0.00566 -0.00388 2.63918 R19 2.06407 -0.00007 0.00085 -0.00201 -0.00116 2.06291 R20 2.81877 -0.00201 0.00079 -0.00441 -0.00347 2.81530 R21 2.07486 -0.00349 -0.00056 -0.00075 -0.00090 2.07396 R22 2.81640 -0.00188 0.00048 -0.00376 -0.00348 2.81292 R23 2.30927 -0.00519 -0.00126 -0.00115 -0.00241 2.30686 R24 2.66660 -0.00307 -0.00014 -0.00186 -0.00183 2.66477 R25 2.30891 -0.00497 -0.00070 -0.00295 -0.00366 2.30525 R26 2.67042 -0.00405 -0.00059 -0.00712 -0.00775 2.66267 A1 1.98732 0.00053 -0.00239 -0.00568 -0.00888 1.97845 A2 1.86253 0.00040 -0.00015 0.01536 0.01565 1.87817 A3 1.92673 -0.00042 0.00199 -0.01045 -0.00836 1.91837 A4 1.90343 -0.00057 0.00219 -0.00892 -0.00630 1.89713 A5 1.92157 -0.00014 -0.00082 0.00895 0.00814 1.92971 A6 1.85664 0.00019 -0.00067 0.00127 0.00053 1.85717 A7 2.09417 0.00004 0.00041 -0.00478 -0.00445 2.08972 A8 2.02832 0.00001 -0.00058 0.00425 0.00360 2.03192 A9 2.10362 0.00013 0.00004 -0.00396 -0.00398 2.09963 A10 2.06353 0.00022 -0.00036 0.00232 0.00196 2.06549 A11 2.11411 0.00011 0.00126 -0.00599 -0.00470 2.10942 A12 2.09328 -0.00029 -0.00121 0.00467 0.00342 2.09670 A13 2.06990 -0.00039 -0.00207 -0.00362 -0.00634 2.06356 A14 2.08954 0.00047 -0.00036 0.00951 0.00951 2.09905 A15 2.11414 -0.00017 0.00148 -0.00487 -0.00304 2.11111 A16 2.11839 -0.00051 0.00300 -0.02194 -0.01878 2.09961 A17 2.09925 -0.00053 -0.00012 0.00236 0.00233 2.10157 A18 2.01475 0.00138 -0.00229 0.01562 0.01314 2.02788 A19 1.97904 0.00079 -0.00147 0.01424 0.01272 1.99176 A20 1.91193 -0.00086 -0.00522 0.02918 0.02246 1.93438 A21 1.91164 -0.00090 0.00394 -0.02513 -0.02010 1.89154 A22 1.90995 0.00067 0.00422 -0.01703 -0.01266 1.89730 A23 1.87406 0.00035 -0.00108 -0.01217 -0.01392 1.86014 A24 1.87408 -0.00008 -0.00019 0.00984 0.01045 1.88453 A25 1.82583 0.00362 0.00150 -0.00428 -0.00805 1.81779 A26 2.21022 0.00086 0.00091 -0.00944 -0.00881 2.20141 A27 1.87140 -0.00031 -0.00232 0.00732 0.00492 1.87632 A28 2.11425 -0.00013 0.00295 -0.01276 -0.00993 2.10431 A29 2.20061 0.00207 -0.00044 0.03240 0.03211 2.23271 A30 1.87533 -0.00065 0.00127 -0.00875 -0.00737 1.86796 A31 2.12732 -0.00090 -0.00244 -0.01677 -0.01923 2.10809 A32 1.90660 -0.00071 0.00350 -0.03337 -0.03423 1.87238 A33 2.35552 -0.00055 0.00002 -0.00093 -0.00158 2.35394 A34 1.89609 0.00138 0.00157 -0.00301 -0.00165 1.89444 A35 2.03083 -0.00078 -0.00150 0.00601 0.00382 2.03465 A36 2.35510 -0.00021 0.00070 -0.00726 -0.00609 2.34902 A37 1.89366 0.00180 -0.00047 0.00780 0.00751 1.90117 A38 2.03152 -0.00136 -0.00044 0.00107 0.00112 2.03264 A39 1.88778 -0.00218 -0.00025 -0.00293 -0.00298 1.88481 D1 -0.58806 0.00063 -0.00518 0.00601 0.00025 -0.58780 D2 2.90802 0.00007 -0.00480 0.02017 0.01516 2.92319 D3 1.51290 0.00052 -0.00399 0.00198 -0.00233 1.51057 D4 -1.27421 -0.00004 -0.00362 0.01614 0.01258 -1.26163 D5 -2.75972 0.00076 -0.00385 0.00667 0.00263 -2.75709 D6 0.73637 0.00019 -0.00347 0.02083 0.01754 0.75390 D7 0.07843 0.00052 0.00443 -0.03814 -0.03337 0.04506 D8 -2.06067 -0.00027 0.00379 -0.04763 -0.04307 -2.10373 D9 2.17128 0.00086 0.00485 -0.06192 -0.05685 2.11443 D10 -1.99939 0.00007 0.00464 -0.04774 -0.04312 -2.04251 D11 2.14470 -0.00071 0.00400 -0.05723 -0.05282 2.09188 D12 0.09346 0.00041 0.00506 -0.07152 -0.06660 0.02686 D13 2.25286 0.00025 0.00464 -0.04917 -0.04468 2.20818 D14 0.11377 -0.00054 0.00401 -0.05867 -0.05438 0.05938 D15 -1.93748 0.00059 0.00506 -0.07296 -0.06817 -2.00564 D16 0.56790 -0.00099 0.00172 0.02596 0.02801 0.59591 D17 -2.74147 -0.00072 -0.00046 0.03320 0.03310 -2.70838 D18 -2.94360 -0.00042 0.00121 0.01284 0.01406 -2.92954 D19 0.03022 -0.00015 -0.00098 0.02008 0.01914 0.04936 D20 0.00032 0.00076 0.00277 -0.01402 -0.01081 -0.01049 D21 2.99518 0.00005 -0.00340 -0.00672 -0.01010 2.98508 D22 -2.97556 0.00045 0.00467 -0.02012 -0.01505 -2.99061 D23 0.01930 -0.00026 -0.00151 -0.01282 -0.01434 0.00496 D24 -0.53188 0.00084 -0.00441 -0.01654 -0.02112 -0.55301 D25 2.96207 -0.00054 -0.00598 -0.00637 -0.01287 2.94920 D26 2.75859 0.00150 0.00207 -0.02521 -0.02293 2.73566 D27 -0.03064 0.00012 0.00050 -0.01503 -0.01469 -0.04532 D28 0.46396 -0.00071 0.00040 0.04745 0.04817 0.51212 D29 2.60415 -0.00077 -0.00428 0.08249 0.07677 2.68092 D30 -1.65016 -0.00032 -0.00288 0.07856 0.07514 -1.57502 D31 -3.01397 0.00027 0.00223 0.03566 0.03853 -2.97544 D32 -0.87378 0.00020 -0.00245 0.07070 0.06714 -0.80664 D33 1.15510 0.00065 -0.00105 0.06677 0.06550 1.22060 D34 1.62098 0.00159 0.00471 -0.04946 -0.04783 1.57315 D35 -0.55871 0.00071 0.00729 -0.07561 -0.07056 -0.62927 D36 -2.58758 -0.00001 0.00644 -0.05771 -0.05317 -2.64075 D37 -0.42244 0.00585 -0.00287 0.18847 0.18620 -0.23624 D38 -0.01830 -0.00053 0.00127 -0.03360 -0.03285 -0.05115 D39 2.70615 0.00040 -0.00314 -0.02272 -0.02553 2.68061 D40 -2.72090 -0.00141 -0.00309 0.00412 0.00051 -2.72039 D41 0.00356 -0.00049 -0.00750 0.01501 0.00782 0.01138 D42 3.11229 0.00121 0.00263 0.04046 0.04295 -3.12795 D43 0.01542 -0.00035 -0.00074 -0.02115 -0.02216 -0.00674 D44 0.38055 0.00007 -0.00095 0.07507 0.07404 0.45459 D45 -2.71632 -0.00148 -0.00432 0.01346 0.00893 -2.70739 D46 -1.19168 0.00295 0.00102 -0.10659 -0.10342 -1.29510 D47 2.42251 0.00170 0.00508 -0.12307 -0.11655 2.30596 D48 -3.07491 -0.00241 -0.01946 -0.02879 -0.04833 -3.12324 D49 -0.02136 0.00115 0.01337 -0.00423 0.00891 -0.01246 D50 -0.32918 -0.00068 -0.02309 -0.00429 -0.02701 -0.35620 D51 2.72436 0.00289 0.00974 0.02027 0.03022 2.75459 D52 -0.02885 0.00112 0.00914 0.01855 0.02771 -0.00115 D53 -3.13513 -0.00010 0.00646 -0.02994 -0.02376 3.12429 D54 0.03101 -0.00141 -0.01372 -0.00909 -0.02281 0.00819 D55 3.10305 0.00144 0.01213 0.00975 0.02223 3.12528 Item Value Threshold Converged? Maximum Force 0.006401 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.458065 0.001800 NO RMS Displacement 0.110356 0.001200 NO Predicted change in Energy=-1.199330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477355 -0.604569 -1.231089 2 6 0 -0.929046 -0.405174 -1.660772 3 6 0 -1.928514 -1.200192 -1.128344 4 6 0 -1.806951 -1.620198 0.210976 5 6 0 -0.691269 -1.227509 0.918789 6 6 0 0.608886 -1.031922 0.222589 7 1 0 -1.079006 0.104060 -2.624556 8 1 0 0.922363 -1.404993 -1.883858 9 1 0 1.070724 0.326495 -1.422880 10 1 0 -2.644099 -2.125188 0.710767 11 1 0 -0.641217 -1.377452 2.010088 12 1 0 1.221801 -0.288380 0.804563 13 1 0 1.141621 -2.021027 0.254331 14 1 0 -2.864867 -1.372369 -1.677827 15 6 0 -1.448236 1.262964 -0.323702 16 6 0 -1.144889 0.923807 0.996689 17 1 0 -0.800007 1.806179 -1.013920 18 1 0 -0.208246 1.101100 1.540527 19 6 0 -2.930065 1.375845 -0.428247 20 6 0 -2.437980 0.806318 1.724597 21 8 0 -2.752793 0.554579 2.875961 22 8 0 -3.713022 1.629250 -1.329892 23 8 0 -3.491555 1.092611 0.833891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484032 0.000000 3 C 2.480630 1.383643 0.000000 4 C 2.886019 2.398008 1.408886 0.000000 5 C 2.525016 2.717887 2.392127 1.378387 0.000000 6 C 1.520891 2.510995 2.879536 2.486457 1.487733 7 H 2.205938 1.100312 2.159025 3.397530 3.805090 8 H 1.124642 2.115921 2.956390 3.447288 3.238848 9 H 1.120603 2.142665 3.378306 3.839285 3.317071 10 H 3.978261 3.394709 2.179452 1.098009 2.159317 11 H 3.514793 3.808330 3.396808 2.157467 1.102688 12 H 2.190446 3.273784 3.806837 3.361461 2.134208 13 H 2.157330 3.250579 3.465730 2.976007 2.104914 14 H 3.458257 2.164061 1.099243 2.179032 3.389385 15 C 2.831772 2.200000 2.635384 2.954181 2.884309 16 C 3.151285 2.979073 3.105028 2.743654 2.200000 17 H 2.736881 2.307629 3.213236 3.775495 3.598673 18 H 3.325839 3.610641 3.921496 3.424767 2.458107 19 C 4.022077 2.948766 2.851176 3.262862 3.688383 20 C 4.384729 3.899399 3.524898 2.928690 2.799424 21 O 5.352133 4.982883 4.448945 3.567411 3.355032 22 O 4.749628 3.463941 3.351244 4.070172 4.727434 23 O 4.785061 3.877261 3.398589 3.253498 3.637550 6 7 8 9 10 6 C 0.000000 7 H 3.499381 0.000000 8 H 2.162076 2.613685 0.000000 9 H 2.183154 2.472820 1.797933 0.000000 10 H 3.466332 4.306210 4.468827 4.935900 0.000000 11 H 2.208460 4.885331 4.196231 4.197552 2.501776 12 H 1.125706 4.148081 2.926448 2.315686 4.281103 13 H 1.123896 4.211314 2.235939 2.885987 3.814560 14 H 3.974223 2.503086 3.792970 4.294184 2.514131 15 C 3.129966 2.602560 3.895103 2.903503 3.738956 16 C 2.738582 3.713454 4.241980 3.334671 3.409656 17 H 3.401286 2.359915 3.746328 2.419989 4.672351 18 H 2.637129 4.370381 4.391491 3.319271 4.126841 19 C 4.329562 3.141278 4.969212 4.254027 3.692744 20 C 3.862453 4.610326 5.403956 4.737915 3.108707 21 O 4.567083 5.767167 6.324759 5.757720 3.446887 22 O 5.307629 3.307628 5.567792 4.958835 4.404849 23 O 4.658428 4.331107 5.753856 5.147265 3.329800 11 12 13 14 15 11 H 0.000000 12 H 2.471882 0.000000 13 H 2.583676 1.819684 0.000000 14 H 4.306433 4.902872 4.495102 0.000000 15 C 3.615197 3.287667 4.222095 3.284125 0.000000 16 C 2.564460 2.665995 3.801483 3.922217 1.396596 17 H 4.393784 3.432457 4.475029 3.848063 1.091643 18 H 2.559525 2.125401 3.636498 4.851133 2.244800 19 C 4.331853 4.639769 5.346333 3.019665 1.489795 20 C 2.842307 3.929226 4.792609 4.062683 2.320269 21 O 2.990189 4.560555 5.354732 4.945976 3.527254 22 O 5.443501 5.708387 6.277089 3.138494 2.505162 23 O 3.950832 4.911591 5.612215 3.574576 2.354611 16 17 18 19 20 16 C 0.000000 17 H 2.222627 0.000000 18 H 1.097494 2.715238 0.000000 19 C 2.328441 2.250633 3.370439 0.000000 20 C 1.488536 3.343972 2.256655 2.280624 0.000000 21 O 2.500670 4.528913 2.925199 3.409355 1.219885 22 O 3.536373 2.935438 4.560888 1.220736 3.410696 23 O 2.358356 3.341858 3.358501 1.410137 1.409022 21 22 23 21 O 0.000000 22 O 4.445915 0.000000 23 O 2.237253 2.240309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522502 0.515962 -0.572328 2 6 0 -1.486826 1.332552 0.108044 3 6 0 -0.937142 0.890651 1.298438 4 6 0 -0.766574 -0.495706 1.482507 5 6 0 -1.168115 -1.342022 0.471337 6 6 0 -2.322169 -0.981268 -0.395477 7 1 0 -1.453248 2.400078 -0.156434 8 1 0 -3.519912 0.800115 -0.137300 9 1 0 -2.564340 0.781709 -1.660161 10 1 0 -0.202732 -0.874196 2.345323 11 1 0 -0.890909 -2.409069 0.493443 12 1 0 -2.197524 -1.489008 -1.392411 13 1 0 -3.238624 -1.405578 0.097689 14 1 0 -0.501899 1.600292 2.016288 15 6 0 0.267948 0.656077 -1.033511 16 6 0 0.333404 -0.738911 -1.019199 17 1 0 -0.198732 1.270674 -1.805626 18 1 0 -0.101431 -1.442050 -1.741007 19 6 0 1.434186 1.167363 -0.260228 20 6 0 1.534213 -1.110746 -0.221995 21 8 0 2.061931 -2.165323 0.090258 22 8 0 1.845828 2.275114 0.045771 23 8 0 2.176092 0.065625 0.213305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673876 0.8489146 0.6423886 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 468.1521291085 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) = -0.497873566458E-01 A.U. after 19 cycles Convg = 0.3759D-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 0.001572393 0.005056537 0.003193724 2 6 -0.004140966 -0.013570687 -0.006667709 3 6 -0.000812824 0.000404529 0.000121813 4 6 -0.000535510 -0.003629708 -0.002407664 5 6 0.003114045 -0.009113189 0.003791073 6 6 0.001165111 0.002515777 0.003206588 7 1 -0.000262802 0.000806966 -0.001097606 8 1 -0.000039797 -0.000540990 -0.001490977 9 1 0.000898514 0.001222333 0.001010398 10 1 -0.002226450 0.000281387 0.000278976 11 1 0.000217811 -0.000253881 0.000075077 12 1 0.001826623 -0.002410342 -0.003131826 13 1 0.002692766 -0.000229382 0.001241724 14 1 -0.001614370 0.000769659 0.000498827 15 6 0.005976467 0.016394753 0.005672410 16 6 -0.003429920 0.005490196 -0.002241775 17 1 0.000835949 0.001465256 -0.000968938 18 1 -0.003379164 -0.001970198 -0.002850499 19 6 -0.001179005 -0.005488147 -0.000450848 20 6 0.000718435 0.001797448 0.000569253 21 8 -0.000865038 -0.000770243 0.000607855 22 8 0.001023608 0.001170466 0.002350823 23 8 -0.001555874 0.000601458 -0.001310699 ------------------------------------------------------------------- Cartesian Forces: Max 0.016394753 RMS 0.003679565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035113171 RMS 0.004622067 Search for a local minimum. Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 12 11 DE= 1.34D-03 DEPred=-1.20D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.46D-01 DXMaxT set to 5.93D-01 ITU= -1 1 0 0 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.69561. Iteration 1 RMS(Cart)= 0.07856979 RMS(Int)= 0.00217574 Iteration 2 RMS(Cart)= 0.00304656 RMS(Int)= 0.00017871 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00017866 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017866 Iteration 1 RMS(Cart)= 0.00007945 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001313 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80441 0.00753 0.00965 0.00000 0.00956 2.81398 R2 2.87407 0.00169 0.00398 0.00000 0.00408 2.87815 R3 2.12527 0.00123 0.00150 0.00000 0.00150 2.12677 R4 2.11763 0.00132 0.00025 0.00000 0.00025 2.11788 R5 2.61471 -0.00057 -0.00686 0.00000 -0.00692 2.60779 R6 2.07929 0.00137 0.00083 0.00000 0.00083 2.08012 R7 4.15740 0.00732 0.00000 0.00000 0.00000 4.15740 R8 2.66241 -0.00128 -0.00399 0.00000 -0.00396 2.65845 R9 2.07727 0.00101 0.00190 0.00000 0.00190 2.07917 R10 2.60477 0.00495 0.00290 0.00000 0.00299 2.60776 R11 2.07494 0.00170 0.00411 0.00000 0.00411 2.07905 R12 2.81141 0.00452 -0.00441 0.00000 -0.00437 2.80703 R13 2.08378 0.00012 -0.00099 0.00000 -0.00099 2.08279 R14 4.15740 0.01380 0.00000 0.00000 0.00000 4.15740 R15 2.12728 -0.00281 -0.00667 0.00000 -0.00652 2.12075 R16 2.12386 0.00151 0.00263 0.00000 0.00263 2.12648 R17 4.01643 -0.00329 -0.15979 0.00000 -0.15965 3.85678 R18 2.63918 -0.00113 0.00270 0.00000 0.00260 2.64178 R19 2.06291 0.00184 0.00081 0.00000 0.00081 2.06371 R20 2.81530 0.00114 0.00241 0.00000 0.00240 2.81771 R21 2.07396 -0.00511 0.00063 0.00000 0.00052 2.07448 R22 2.81292 0.00030 0.00242 0.00000 0.00244 2.81536 R23 2.30686 -0.00215 0.00168 0.00000 0.00168 2.30854 R24 2.66477 0.00011 0.00127 0.00000 0.00125 2.66603 R25 2.30525 0.00096 0.00254 0.00000 0.00254 2.30779 R26 2.66267 0.00073 0.00539 0.00000 0.00539 2.66805 A1 1.97845 -0.00005 0.00617 0.00000 0.00635 1.98480 A2 1.87817 -0.00166 -0.01088 0.00000 -0.01098 1.86720 A3 1.91837 0.00162 0.00582 0.00000 0.00579 1.92417 A4 1.89713 0.00046 0.00438 0.00000 0.00429 1.90141 A5 1.92971 -0.00060 -0.00566 0.00000 -0.00566 1.92404 A6 1.85717 0.00019 -0.00037 0.00000 -0.00035 1.85682 A7 2.08972 0.00305 0.00310 0.00000 0.00312 2.09284 A8 2.03192 -0.00112 -0.00250 0.00000 -0.00249 2.02943 A9 2.09963 -0.00125 0.00277 0.00000 0.00278 2.10241 A10 2.06549 -0.00164 -0.00137 0.00000 -0.00137 2.06412 A11 2.10942 0.00130 0.00327 0.00000 0.00326 2.11268 A12 2.09670 0.00024 -0.00238 0.00000 -0.00237 2.09433 A13 2.06356 0.00071 0.00441 0.00000 0.00456 2.06812 A14 2.09905 -0.00126 -0.00662 0.00000 -0.00669 2.09237 A15 2.11111 0.00052 0.00211 0.00000 0.00205 2.11315 A16 2.09961 0.00223 0.01306 0.00000 0.01305 2.11266 A17 2.10157 -0.00155 -0.00162 0.00000 -0.00165 2.09993 A18 2.02788 -0.00093 -0.00914 0.00000 -0.00910 2.01878 A19 1.99176 -0.00298 -0.00885 0.00000 -0.00885 1.98291 A20 1.93438 0.00823 -0.01562 0.00000 -0.01526 1.91913 A21 1.89154 0.00143 0.01398 0.00000 0.01375 1.90530 A22 1.89730 -0.00357 0.00880 0.00000 0.00875 1.90605 A23 1.86014 0.00089 0.00968 0.00000 0.00982 1.86996 A24 1.88453 -0.00444 -0.00727 0.00000 -0.00746 1.87707 A25 1.81779 -0.00573 0.00560 0.00000 0.00666 1.82444 A26 2.20141 0.00147 0.00613 0.00000 0.00619 2.20760 A27 1.87632 -0.00306 -0.00342 0.00000 -0.00339 1.87293 A28 2.10431 0.00202 0.00691 0.00000 0.00693 2.11125 A29 2.23271 -0.01369 -0.02233 0.00000 -0.02239 2.21033 A30 1.86796 0.00336 0.00512 0.00000 0.00509 1.87305 A31 2.10809 0.00890 0.01338 0.00000 0.01342 2.12152 A32 1.87238 -0.00534 0.02381 0.00000 0.02472 1.89710 A33 2.35394 -0.00028 0.00110 0.00000 0.00123 2.35517 A34 1.89444 0.00193 0.00115 0.00000 0.00122 1.89566 A35 2.03465 -0.00162 -0.00266 0.00000 -0.00253 2.03212 A36 2.34902 0.00163 0.00423 0.00000 0.00433 2.35334 A37 1.90117 -0.00179 -0.00523 0.00000 -0.00515 1.89602 A38 2.03264 0.00017 -0.00078 0.00000 -0.00069 2.03195 A39 1.88481 -0.00040 0.00207 0.00000 0.00201 1.88682 D1 -0.58780 0.00182 -0.00018 0.00000 -0.00005 -0.58785 D2 2.92319 0.00016 -0.01055 0.00000 -0.01050 2.91269 D3 1.51057 0.00123 0.00162 0.00000 0.00169 1.51226 D4 -1.26163 -0.00043 -0.00875 0.00000 -0.00876 -1.27039 D5 -2.75709 0.00140 -0.00183 0.00000 -0.00179 -2.75887 D6 0.75390 -0.00026 -0.01220 0.00000 -0.01224 0.74166 D7 0.04506 -0.00216 0.02321 0.00000 0.02314 0.06821 D8 -2.10373 -0.00165 0.02996 0.00000 0.02981 -2.07393 D9 2.11443 -0.00191 0.03955 0.00000 0.03949 2.15392 D10 -2.04251 -0.00036 0.02999 0.00000 0.03000 -2.01251 D11 2.09188 0.00015 0.03674 0.00000 0.03666 2.12854 D12 0.02686 -0.00011 0.04633 0.00000 0.04635 0.07320 D13 2.20818 -0.00052 0.03108 0.00000 0.03112 2.23929 D14 0.05938 -0.00001 0.03783 0.00000 0.03778 0.09716 D15 -2.00564 -0.00027 0.04742 0.00000 0.04746 -1.95818 D16 0.59591 -0.00131 -0.01949 0.00000 -0.01956 0.57635 D17 -2.70838 -0.00201 -0.02302 0.00000 -0.02310 -2.73147 D18 -2.92954 0.00048 -0.00978 0.00000 -0.00978 -2.93932 D19 0.04936 -0.00021 -0.01331 0.00000 -0.01332 0.03604 D20 -0.01049 -0.00024 0.00752 0.00000 0.00743 -0.00306 D21 2.98508 -0.00045 0.00703 0.00000 0.00702 2.99210 D22 -2.99061 0.00035 0.01047 0.00000 0.01039 -2.98023 D23 0.00496 0.00014 0.00998 0.00000 0.00998 0.01494 D24 -0.55301 0.00002 0.01469 0.00000 0.01474 -0.53827 D25 2.94920 0.00101 0.00896 0.00000 0.00908 2.95828 D26 2.73566 0.00038 0.01595 0.00000 0.01591 2.75157 D27 -0.04532 0.00137 0.01022 0.00000 0.01025 -0.03507 D28 0.51212 0.00013 -0.03351 0.00000 -0.03358 0.47854 D29 2.68092 0.00601 -0.05340 0.00000 -0.05306 2.62786 D30 -1.57502 -0.00048 -0.05227 0.00000 -0.05215 -1.62717 D31 -2.97544 -0.00098 -0.02680 0.00000 -0.02695 -3.00239 D32 -0.80664 0.00490 -0.04670 0.00000 -0.04643 -0.85308 D33 1.22060 -0.00159 -0.04557 0.00000 -0.04552 1.17508 D34 1.57315 -0.00678 0.03327 0.00000 0.03389 1.60704 D35 -0.62927 -0.00615 0.04908 0.00000 0.04951 -0.57976 D36 -2.64075 -0.00300 0.03699 0.00000 0.03737 -2.60338 D37 -0.23624 -0.03511 -0.12953 0.00000 -0.12986 -0.36610 D38 -0.05115 -0.00081 0.02285 0.00000 0.02296 -0.02819 D39 2.68061 -0.00149 0.01776 0.00000 0.01770 2.69831 D40 -2.72039 -0.00209 -0.00035 0.00000 -0.00025 -2.72064 D41 0.01138 -0.00277 -0.00544 0.00000 -0.00551 0.00587 D42 -3.12795 -0.00026 -0.02987 0.00000 -0.02984 3.12540 D43 -0.00674 0.00202 0.01542 0.00000 0.01548 0.00874 D44 0.45459 -0.00139 -0.05150 0.00000 -0.05148 0.40310 D45 -2.70739 0.00089 -0.00621 0.00000 -0.00616 -2.71355 D46 -1.29510 -0.00957 0.07194 0.00000 0.07146 -1.22364 D47 2.30596 -0.00668 0.08107 0.00000 0.08076 2.38672 D48 -3.12324 0.00244 0.03362 0.00000 0.03365 -3.08959 D49 -0.01246 0.00266 -0.00620 0.00000 -0.00615 -0.01861 D50 -0.35620 -0.00445 0.01879 0.00000 0.01871 -0.33749 D51 2.75459 -0.00424 -0.02102 0.00000 -0.02109 2.73350 D52 -0.00115 -0.00032 -0.01927 0.00000 -0.01928 -0.02042 D53 3.12429 0.00150 0.01653 0.00000 0.01659 3.14088 D54 0.00819 -0.00141 0.01587 0.00000 0.01586 0.02405 D55 3.12528 -0.00120 -0.01546 0.00000 -0.01553 3.10975 Item Value Threshold Converged? Maximum Force 0.034101 0.000450 NO RMS Force 0.004419 0.000300 NO Maximum Displacement 0.322346 0.001800 NO RMS Displacement 0.077557 0.001200 NO Predicted change in Energy=-3.207633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435029 -0.586620 -1.232317 2 6 0 -0.990519 -0.430364 -1.633308 3 6 0 -1.954709 -1.247606 -1.079413 4 6 0 -1.781793 -1.675936 0.249380 5 6 0 -0.656781 -1.262449 0.933260 6 6 0 0.620607 -1.003048 0.220897 7 1 0 -1.174154 0.078955 -2.591708 8 1 0 0.879118 -1.377508 -1.898568 9 1 0 1.002216 0.357286 -1.440610 10 1 0 -2.595550 -2.208246 0.764020 11 1 0 -0.572006 -1.432055 2.018992 12 1 0 1.198640 -0.216065 0.774061 13 1 0 1.220612 -1.954269 0.258876 14 1 0 -2.907574 -1.432690 -1.597428 15 6 0 -1.397729 1.288991 -0.322584 16 6 0 -1.159532 0.878521 0.992369 17 1 0 -0.701743 1.824326 -0.971920 18 1 0 -0.230175 1.010135 1.561635 19 6 0 -2.871650 1.454619 -0.475572 20 6 0 -2.481702 0.775660 1.671239 21 8 0 -2.848966 0.511862 2.805670 22 8 0 -3.611509 1.799828 -1.384310 23 8 0 -3.489146 1.150908 0.756019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489093 0.000000 3 C 2.484176 1.379981 0.000000 4 C 2.880336 2.392087 1.406790 0.000000 5 C 2.517641 2.718643 2.394930 1.379970 0.000000 6 C 1.523050 2.522255 2.895318 2.495018 1.485419 7 H 2.209164 1.100753 2.157792 3.394208 3.806893 8 H 1.125438 2.112579 2.952705 3.432665 3.223581 9 H 1.120734 2.151399 3.383718 3.839371 3.318293 10 H 3.974851 3.388830 2.175259 1.100186 2.163793 11 H 3.507120 3.810228 3.397941 2.157450 1.102165 12 H 2.178524 3.260947 3.800402 3.359985 2.136083 13 H 2.170544 3.285080 3.517535 3.015293 2.111400 14 H 3.467295 2.163572 1.100249 2.176523 3.391082 15 C 2.775704 2.200000 2.705059 3.043919 2.938706 16 C 3.104591 2.938694 3.073272 2.732122 2.200000 17 H 2.678193 2.367372 3.319375 3.861336 3.627659 18 H 3.286075 3.586199 3.878988 3.368162 2.396139 19 C 3.958970 2.903819 2.916750 3.393187 3.777950 20 C 4.335177 3.820753 3.455056 2.919226 2.833520 21 O 5.319457 4.903687 4.357671 3.529864 3.385229 22 O 4.700288 3.450412 3.482069 4.254144 4.845522 23 O 4.729866 3.801637 3.387651 3.341076 3.725319 6 7 8 9 10 6 C 0.000000 7 H 3.507512 0.000000 8 H 2.167759 2.611064 0.000000 9 H 2.180995 2.477717 1.798440 0.000000 10 H 3.477233 4.302623 4.455651 4.938245 0.000000 11 H 2.199891 4.889201 4.178040 4.201044 2.504428 12 H 1.122255 4.128631 2.931551 2.296102 4.285413 13 H 1.125286 4.242020 2.259168 2.877366 3.857819 14 H 3.992363 2.505675 3.799049 4.302914 2.505052 15 C 3.102014 2.581298 3.844213 2.806741 3.853070 16 C 2.702658 3.672210 4.195626 3.296092 3.412099 17 H 3.341476 2.427593 3.689110 2.296813 4.781384 18 H 2.564043 4.359869 4.347916 3.310359 4.072980 19 C 4.326783 3.041706 4.910613 4.140323 3.876777 20 C 3.858965 4.513070 5.354883 4.690024 3.120849 21 O 4.584097 5.667812 6.292710 5.734666 3.410505 22 O 5.323871 3.218682 5.525003 4.834310 4.659630 23 O 4.670755 4.208985 5.702759 5.062347 3.475988 11 12 13 14 15 11 H 0.000000 12 H 2.482674 0.000000 13 H 2.565968 1.813078 0.000000 14 H 4.305041 4.895420 4.556296 0.000000 15 C 3.683597 3.195146 4.208627 3.363393 0.000000 16 C 2.595747 2.608975 3.771974 3.886438 1.397971 17 H 4.423393 3.289848 4.414531 3.983103 1.092070 18 H 2.508050 2.040919 3.548190 4.807863 2.234104 19 C 4.454671 4.573842 5.376480 3.097807 1.491067 20 C 2.939707 3.915784 4.811902 3.967665 2.326765 21 O 3.095517 4.586985 5.397168 4.813730 3.534967 22 O 5.591611 5.644460 6.335826 3.315135 2.507796 23 O 4.095914 4.883061 5.663135 3.542869 2.357218 16 17 18 19 20 16 C 0.000000 17 H 2.227678 0.000000 18 H 1.097766 2.702625 0.000000 19 C 2.327678 2.256444 3.365288 0.000000 20 C 1.489825 3.354735 2.266355 2.285135 0.000000 21 O 2.505332 4.539088 2.941763 3.414067 1.221231 22 O 3.536891 2.938946 4.553639 1.221624 3.414932 23 O 2.357363 3.347967 3.360019 1.410800 1.411873 21 22 23 21 O 0.000000 22 O 4.449298 0.000000 23 O 2.240375 2.239883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437089 -0.698427 -0.549935 2 6 0 1.368850 -1.366979 0.243351 3 6 0 0.899014 -0.777433 1.399222 4 6 0 0.858270 0.627386 1.461504 5 6 0 1.292582 1.347755 0.367539 6 6 0 2.361190 0.822446 -0.520489 7 1 0 1.242317 -2.447698 0.076942 8 1 0 3.422453 -1.023563 -0.114099 9 1 0 2.422445 -1.066936 -1.608251 10 1 0 0.360590 1.124371 2.307511 11 1 0 1.116242 2.434261 0.311181 12 1 0 2.206039 1.218416 -1.559042 13 1 0 3.338169 1.233848 -0.142958 14 1 0 0.421433 -1.377109 2.188433 15 6 0 -0.297598 -0.693627 -1.025328 16 6 0 -0.293231 0.704299 -1.014909 17 1 0 0.148642 -1.338751 -1.785133 18 1 0 0.179681 1.363522 -1.754415 19 6 0 -1.485137 -1.139446 -0.241571 20 6 0 -1.472333 1.145534 -0.218285 21 8 0 -1.962682 2.226913 0.067343 22 8 0 -1.968370 -2.222355 0.051959 23 8 0 -2.177721 0.001766 0.214851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551470 0.8476721 0.6439219 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 467.7592291900 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) = -0.514517150956E-01 A.U. after 18 cycles Convg = 0.5773D-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 0.000253565 0.001317731 0.000815484 2 6 0.002277112 -0.007864813 -0.006995028 3 6 -0.002539238 0.000526131 -0.000893491 4 6 0.000132854 -0.002905411 0.001272460 5 6 0.000319228 -0.010304857 0.002656602 6 6 0.000921147 0.000996321 -0.002388055 7 1 -0.000081941 0.000310473 -0.001025077 8 1 0.000399757 -0.000449609 -0.000587964 9 1 0.000337818 0.000963836 0.000556891 10 1 -0.000775095 0.000739548 0.000376770 11 1 -0.000624318 0.000259147 0.000693924 12 1 0.003345376 -0.001417830 -0.000824898 13 1 0.001312680 0.000556297 -0.000035396 14 1 -0.000758599 0.000467049 0.000423137 15 6 0.000501382 0.007604364 0.008165750 16 6 -0.002296185 0.008347709 -0.001325801 17 1 0.000029632 -0.000044967 -0.000846440 18 1 -0.004580273 0.000111488 -0.000537150 19 6 -0.000998692 -0.000249201 0.000303235 20 6 -0.000239509 0.005832570 0.001045964 21 8 0.000322093 -0.001151925 -0.003573904 22 8 0.002398366 -0.001293528 0.003309976 23 8 0.000342841 -0.002350522 -0.000586989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010304857 RMS 0.002893339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008826567 RMS 0.001798009 Search for a local minimum. Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 12 11 13 ITU= 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.00957 0.01146 0.01260 0.01409 Eigenvalues --- 0.01695 0.01817 0.01976 0.02143 0.02204 Eigenvalues --- 0.02416 0.02562 0.02958 0.03963 0.04564 Eigenvalues --- 0.04860 0.05758 0.06365 0.07146 0.07614 Eigenvalues --- 0.09211 0.09800 0.11719 0.14011 0.14795 Eigenvalues --- 0.14982 0.15773 0.15949 0.17193 0.19491 Eigenvalues --- 0.21171 0.22443 0.23929 0.24873 0.24997 Eigenvalues --- 0.25485 0.26881 0.28924 0.30914 0.31117 Eigenvalues --- 0.31195 0.31332 0.32321 0.33050 0.33326 Eigenvalues --- 0.33638 0.33664 0.33727 0.34729 0.34963 Eigenvalues --- 0.36737 0.40451 0.42676 0.43271 0.47326 Eigenvalues --- 0.53094 0.55687 0.66122 0.96879 1.04404 Eigenvalues --- 1.843621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19795704D-03 EMin= 6.44316895D-03 Quartic linear search produced a step of 0.00530. Iteration 1 RMS(Cart)= 0.03717236 RMS(Int)= 0.00057814 Iteration 2 RMS(Cart)= 0.00074474 RMS(Int)= 0.00016968 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00016968 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81398 0.00212 -0.00002 -0.00346 -0.00351 2.81047 R2 2.87815 0.00087 -0.00001 -0.00189 -0.00192 2.87623 R3 2.12677 0.00082 0.00000 0.00065 0.00065 2.12741 R4 2.11788 0.00088 0.00000 0.00224 0.00224 2.12012 R5 2.60779 0.00271 0.00002 -0.00040 -0.00040 2.60739 R6 2.08012 0.00105 0.00000 0.00187 0.00187 2.08199 R7 4.15740 0.00810 0.00000 0.00000 0.00000 4.15740 R8 2.65845 0.00253 0.00001 0.01554 0.01555 2.67400 R9 2.07917 0.00038 0.00000 -0.00071 -0.00071 2.07846 R10 2.60776 0.00158 -0.00001 0.00163 0.00165 2.60941 R11 2.07905 0.00039 -0.00001 0.00117 0.00116 2.08021 R12 2.80703 0.00497 0.00001 0.01250 0.01253 2.81957 R13 2.08279 0.00060 0.00000 0.00466 0.00466 2.08745 R14 4.15740 0.00883 0.00000 0.00000 0.00000 4.15740 R15 2.12075 0.00157 0.00002 -0.00010 -0.00012 2.12063 R16 2.12648 0.00023 -0.00001 -0.00221 -0.00222 2.12427 R17 3.85678 0.00218 0.00037 0.09146 0.09179 3.94857 R18 2.64178 -0.00383 -0.00001 -0.00803 -0.00801 2.63377 R19 2.06371 0.00050 0.00000 -0.00110 -0.00110 2.06261 R20 2.81771 -0.00110 -0.00001 -0.00148 -0.00157 2.81614 R21 2.07448 -0.00398 0.00000 -0.00885 -0.00884 2.06564 R22 2.81536 -0.00124 -0.00001 -0.00253 -0.00244 2.81292 R23 2.30854 -0.00428 0.00000 -0.00009 -0.00010 2.30844 R24 2.66603 -0.00207 0.00000 -0.00453 -0.00460 2.66143 R25 2.30779 -0.00317 -0.00001 -0.00087 -0.00087 2.30692 R26 2.66805 -0.00261 -0.00001 -0.00409 -0.00407 2.66399 A1 1.98480 0.00029 -0.00001 0.00348 0.00337 1.98817 A2 1.86720 -0.00020 0.00002 0.00373 0.00379 1.87099 A3 1.92417 0.00020 -0.00001 -0.00243 -0.00242 1.92175 A4 1.90141 -0.00021 -0.00001 -0.00268 -0.00267 1.89874 A5 1.92404 -0.00029 0.00001 -0.00366 -0.00362 1.92042 A6 1.85682 0.00020 0.00000 0.00170 0.00168 1.85850 A7 2.09284 0.00095 -0.00001 0.00765 0.00755 2.10039 A8 2.02943 -0.00033 0.00001 0.00097 0.00096 2.03039 A9 2.10241 -0.00030 -0.00001 -0.00306 -0.00310 2.09931 A10 2.06412 -0.00031 0.00000 0.00155 0.00151 2.06564 A11 2.11268 0.00046 -0.00001 -0.00458 -0.00458 2.10810 A12 2.09433 -0.00015 0.00001 0.00406 0.00408 2.09841 A13 2.06812 -0.00014 -0.00001 -0.00131 -0.00136 2.06676 A14 2.09237 -0.00002 0.00001 0.00318 0.00314 2.09551 A15 2.11315 0.00008 -0.00001 -0.00409 -0.00413 2.10902 A16 2.11266 0.00044 -0.00003 -0.00350 -0.00354 2.10911 A17 2.09993 -0.00085 0.00000 -0.00252 -0.00253 2.09739 A18 2.01878 0.00060 0.00002 0.00918 0.00919 2.02796 A19 1.98291 -0.00036 0.00002 0.00288 0.00287 1.98578 A20 1.91913 0.00146 0.00004 0.01017 0.01019 1.92931 A21 1.90530 0.00008 -0.00003 -0.00949 -0.00950 1.89580 A22 1.90605 -0.00028 -0.00002 -0.00267 -0.00273 1.90332 A23 1.86996 0.00030 -0.00002 0.00821 0.00820 1.87817 A24 1.87707 -0.00131 0.00002 -0.01005 -0.00998 1.86709 A25 1.82444 0.00021 -0.00001 -0.03405 -0.03427 1.79017 A26 2.20760 0.00105 -0.00001 0.00345 0.00344 2.21103 A27 1.87293 -0.00120 0.00001 0.00149 0.00141 1.87433 A28 2.11125 0.00058 -0.00002 -0.00687 -0.00684 2.10440 A29 2.21033 -0.00255 0.00005 0.00328 0.00320 2.21352 A30 1.87305 0.00057 -0.00001 -0.00402 -0.00400 1.86905 A31 2.12152 0.00195 -0.00003 -0.00594 -0.00603 2.11549 A32 1.89710 -0.00327 -0.00005 -0.00538 -0.00557 1.89153 A33 2.35517 -0.00049 0.00000 -0.00130 -0.00170 2.35348 A34 1.89566 0.00155 0.00000 0.00291 0.00227 1.89793 A35 2.03212 -0.00105 0.00001 -0.00046 -0.00085 2.03127 A36 2.35334 0.00035 -0.00001 -0.00097 -0.00193 2.35141 A37 1.89602 0.00069 0.00001 0.00673 0.00594 1.90196 A38 2.03195 -0.00090 0.00000 -0.00127 -0.00222 2.02973 A39 1.88682 -0.00157 -0.00001 -0.00577 -0.00584 1.88098 D1 -0.58785 0.00092 0.00000 0.02360 0.02360 -0.56425 D2 2.91269 0.00006 0.00002 0.00791 0.00791 2.92059 D3 1.51226 0.00070 0.00000 0.02493 0.02494 1.53720 D4 -1.27039 -0.00016 0.00002 0.00925 0.00925 -1.26114 D5 -2.75887 0.00094 0.00000 0.02775 0.02778 -2.73109 D6 0.74166 0.00008 0.00003 0.01207 0.01209 0.75375 D7 0.06821 -0.00021 -0.00005 -0.01611 -0.01615 0.05206 D8 -2.07393 -0.00069 -0.00007 -0.02235 -0.02240 -2.09633 D9 2.15392 0.00000 -0.00009 -0.01046 -0.01054 2.14337 D10 -2.01251 0.00000 -0.00007 -0.02119 -0.02124 -2.03375 D11 2.12854 -0.00048 -0.00009 -0.02742 -0.02749 2.10105 D12 0.07320 0.00020 -0.00011 -0.01554 -0.01564 0.05756 D13 2.23929 0.00004 -0.00007 -0.01960 -0.01968 2.21962 D14 0.09716 -0.00044 -0.00009 -0.02584 -0.02593 0.07123 D15 -1.95818 0.00025 -0.00011 -0.01395 -0.01408 -1.97226 D16 0.57635 -0.00107 0.00004 -0.02095 -0.02091 0.55544 D17 -2.73147 -0.00108 0.00005 -0.01349 -0.01347 -2.74494 D18 -2.93932 -0.00016 0.00002 -0.00365 -0.00364 -2.94296 D19 0.03604 -0.00017 0.00003 0.00381 0.00381 0.03984 D20 -0.00306 0.00049 -0.00002 0.01085 0.01083 0.00776 D21 2.99210 -0.00013 -0.00002 -0.00646 -0.00651 2.98559 D22 -2.98023 0.00045 -0.00002 0.00432 0.00427 -2.97595 D23 0.01494 -0.00017 -0.00002 -0.01299 -0.01306 0.00188 D24 -0.53827 0.00054 -0.00003 -0.00046 -0.00052 -0.53879 D25 2.95828 -0.00020 -0.00002 -0.01273 -0.01274 2.94554 D26 2.75157 0.00118 -0.00004 0.01642 0.01632 2.76789 D27 -0.03507 0.00043 -0.00002 0.00415 0.00410 -0.03097 D28 0.47854 -0.00045 0.00008 0.00558 0.00566 0.48421 D29 2.62786 0.00099 0.00013 0.01879 0.01888 2.64674 D30 -1.62717 -0.00053 0.00012 0.01002 0.01012 -1.61705 D31 -3.00239 -0.00002 0.00006 0.01519 0.01528 -2.98711 D32 -0.85308 0.00142 0.00011 0.02840 0.02849 -0.82458 D33 1.17508 -0.00010 0.00011 0.01963 0.01973 1.19481 D34 1.60704 -0.00160 -0.00007 0.00005 -0.00005 1.60699 D35 -0.57976 -0.00195 -0.00011 -0.00871 -0.00881 -0.58857 D36 -2.60338 -0.00146 -0.00008 -0.01157 -0.01169 -2.61506 D37 -0.36610 -0.00629 0.00030 -0.02950 -0.02912 -0.39522 D38 -0.02819 -0.00062 -0.00005 0.01316 0.01310 -0.01509 D39 2.69831 -0.00007 -0.00004 -0.00542 -0.00552 2.69279 D40 -2.72064 -0.00165 0.00000 0.01956 0.01965 -2.70099 D41 0.00587 -0.00109 0.00001 0.00098 0.00103 0.00689 D42 3.12540 0.00076 0.00007 0.02924 0.02921 -3.12858 D43 0.00874 0.00029 -0.00004 -0.03239 -0.03253 -0.02379 D44 0.40310 -0.00038 0.00012 0.03218 0.03227 0.43537 D45 -2.71355 -0.00085 0.00001 -0.02945 -0.02947 -2.74302 D46 -1.22364 -0.00032 -0.00017 0.01449 0.01435 -1.20929 D47 2.38672 -0.00044 -0.00019 0.03462 0.03448 2.42120 D48 -3.08959 -0.00099 -0.00008 -0.05396 -0.05401 3.13959 D49 -0.01861 0.00154 0.00001 0.03067 0.03076 0.01215 D50 -0.33749 -0.00175 -0.00004 -0.06876 -0.06874 -0.40622 D51 2.73350 0.00078 0.00005 0.01586 0.01603 2.74953 D52 -0.02042 0.00070 0.00004 0.05168 0.05163 0.03121 D53 3.14088 0.00033 -0.00004 0.00299 0.00279 -3.13951 D54 0.02405 -0.00138 -0.00004 -0.05103 -0.05108 -0.02703 D55 3.10975 0.00066 0.00004 0.01589 0.01603 3.12578 Item Value Threshold Converged? Maximum Force 0.005703 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.113444 0.001800 NO RMS Displacement 0.037419 0.001200 NO Predicted change in Energy=-6.227151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419564 -0.578941 -1.237078 2 6 0 -1.010784 -0.437356 -1.619079 3 6 0 -1.968961 -1.247619 -1.045375 4 6 0 -1.771252 -1.682677 0.286510 5 6 0 -0.634117 -1.268195 0.951228 6 6 0 0.632851 -1.004635 0.208566 7 1 0 -1.213229 0.071019 -2.575325 8 1 0 0.869553 -1.357415 -1.914475 9 1 0 0.969804 0.377211 -1.441318 10 1 0 -2.579283 -2.204380 0.821923 11 1 0 -0.536545 -1.431396 2.039372 12 1 0 1.228373 -0.231714 0.762873 13 1 0 1.236294 -1.952999 0.218183 14 1 0 -2.929792 -1.427064 -1.549682 15 6 0 -1.377563 1.299214 -0.319157 16 6 0 -1.168692 0.865538 0.988814 17 1 0 -0.667510 1.838845 -0.948417 18 1 0 -0.258458 0.986767 1.581788 19 6 0 -2.844855 1.490421 -0.496077 20 6 0 -2.505194 0.772753 1.637565 21 8 0 -2.901279 0.451830 2.746800 22 8 0 -3.562936 1.837836 -1.421228 23 8 0 -3.495003 1.137190 0.702271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487234 0.000000 3 C 2.487757 1.379770 0.000000 4 C 2.887773 2.400085 1.415020 0.000000 5 C 2.524678 2.727389 2.401802 1.380840 0.000000 6 C 1.522036 2.522622 2.898419 2.499105 1.492052 7 H 2.208928 1.101742 2.156545 3.402490 3.816470 8 H 1.125779 2.114104 2.970615 3.453112 3.237474 9 H 1.121919 2.148917 3.381299 3.839520 3.317257 10 H 3.984297 3.397213 2.185105 1.100798 2.162599 11 H 3.517947 3.820639 3.406061 2.158742 1.104632 12 H 2.185073 3.275638 3.811137 3.366001 2.139776 13 H 2.161682 3.274456 3.516788 3.020442 2.122439 14 H 3.469182 2.160308 1.099874 2.186128 3.398516 15 C 2.756757 2.200000 2.713577 3.068142 2.959422 16 C 3.092519 2.919516 3.040360 2.711035 2.200000 17 H 2.666598 2.397648 3.351034 3.891581 3.641903 18 H 3.295021 3.583249 3.849713 3.330499 2.371409 19 C 3.935451 2.888127 2.926736 3.440003 3.819950 20 C 4.317969 3.781977 3.401119 2.897094 2.852623 21 O 5.287889 4.839991 4.258865 3.447623 3.364905 22 O 4.662084 3.424781 3.493144 4.303547 4.884051 23 O 4.693615 3.746893 3.327218 3.331039 3.746001 6 7 8 9 10 6 C 0.000000 7 H 3.509286 0.000000 8 H 2.165129 2.610580 0.000000 9 H 2.178337 2.478983 1.800793 0.000000 10 H 3.483303 4.311014 4.483269 4.937903 0.000000 11 H 2.213925 4.900059 4.197082 4.201827 2.500493 12 H 1.122190 4.146882 2.926456 2.301326 4.288723 13 H 1.124113 4.230898 2.244426 2.873123 3.871217 14 H 3.995285 2.498557 3.817453 4.298139 2.520235 15 C 3.102898 2.574056 3.827826 2.760338 3.875741 16 C 2.711437 3.651894 4.186293 3.273708 3.382606 17 H 3.333905 2.463706 3.675855 2.249471 4.810056 18 H 2.577955 4.362542 4.357919 3.319541 4.018339 19 C 4.337772 3.000030 4.890691 4.084647 3.931820 20 C 3.879236 4.462067 5.342614 4.659568 3.087731 21 O 4.588463 5.596386 6.262589 5.703610 3.296101 22 O 5.323579 3.158276 5.486336 4.762306 4.726395 23 O 4.676573 4.133503 5.667430 5.010692 3.466835 11 12 13 14 15 11 H 0.000000 12 H 2.486690 0.000000 13 H 2.594563 1.805429 0.000000 14 H 4.313810 4.905824 4.556119 0.000000 15 C 3.704889 3.210207 4.206883 3.369896 0.000000 16 C 2.603688 2.645927 3.784439 3.847267 1.393732 17 H 4.431536 3.287871 4.400398 4.018158 1.091487 18 H 2.476738 2.089493 3.568743 4.771657 2.227916 19 C 4.504866 4.598031 5.387308 3.103066 1.490238 20 C 2.982499 3.964033 4.841807 3.895898 2.318938 21 O 3.104668 4.632194 5.412634 4.689436 3.527018 22 O 5.641159 5.657735 6.331722 3.328204 2.506099 23 O 4.139801 4.918115 5.671753 3.459213 2.356506 16 17 18 19 20 16 C 0.000000 17 H 2.225167 0.000000 18 H 1.093088 2.700980 0.000000 19 C 2.324845 2.250965 3.355688 0.000000 20 C 1.488531 3.346779 2.257596 2.276586 0.000000 21 O 2.502704 4.535212 2.937331 3.405598 1.220769 22 O 3.533563 2.933776 4.545547 1.221573 3.407261 23 O 2.359582 3.348403 3.357292 1.408368 1.409721 21 22 23 21 O 0.000000 22 O 4.441988 0.000000 23 O 2.236588 2.237133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.397874 -0.794228 -0.509091 2 6 0 1.304951 -1.377403 0.313886 3 6 0 0.844143 -0.713348 1.432124 4 6 0 0.869389 0.701447 1.431508 5 6 0 1.344991 1.349687 0.308874 6 6 0 2.398417 0.727382 -0.545086 7 1 0 1.130580 -2.459168 0.198936 8 1 0 3.371547 -1.146841 -0.067500 9 1 0 2.355041 -1.203318 -1.552889 10 1 0 0.376679 1.262136 2.240594 11 1 0 1.208760 2.440267 0.198018 12 1 0 2.281373 1.096379 -1.598392 13 1 0 3.395170 1.094765 -0.177468 14 1 0 0.331469 -1.257693 2.238707 15 6 0 -0.309037 -0.710702 -1.024229 16 6 0 -0.269147 0.682451 -1.028794 17 1 0 0.123103 -1.377837 -1.772247 18 1 0 0.211491 1.321696 -1.773907 19 6 0 -1.515626 -1.119230 -0.250888 20 6 0 -1.445707 1.156282 -0.249745 21 8 0 -1.887057 2.251858 0.058798 22 8 0 -2.013328 -2.188325 0.067810 23 8 0 -2.162953 0.038415 0.222743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555181 0.8532190 0.6477885 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 468.2141059876 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) = -0.517562346690E-01 A.U. after 15 cycles Convg = 0.4843D-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 0.001352184 0.001819751 0.001003106 2 6 0.000171374 -0.007474801 -0.006540061 3 6 0.000550243 -0.002519954 0.005171655 4 6 0.000189072 0.001615176 -0.004718223 5 6 0.002419913 -0.010789580 -0.001726257 6 6 -0.002780054 -0.000167641 0.001536596 7 1 0.000192831 -0.000091366 -0.000715929 8 1 0.000167387 -0.000146086 -0.000694377 9 1 0.000372365 0.000300121 0.000233768 10 1 -0.000486818 0.000741221 -0.000684578 11 1 0.000064706 0.000531353 -0.001563825 12 1 0.002235280 -0.000371514 -0.001369906 13 1 0.000725193 -0.000737750 0.000891120 14 1 -0.000950836 0.000103338 0.001171034 15 6 0.000110957 0.010588719 0.005071341 16 6 -0.002216019 0.012251468 0.002883033 17 1 0.000759931 -0.000941007 -0.001560502 18 1 -0.001028893 0.000318424 0.000761994 19 6 -0.002281101 -0.005673605 -0.004602282 20 6 -0.001719647 -0.003981834 0.001865445 21 8 0.000149463 0.001311179 -0.000687499 22 8 0.002076265 0.000890943 0.003052458 23 8 -0.000073795 0.002423445 0.001221889 ------------------------------------------------------------------- Cartesian Forces: Max 0.012251468 RMS 0.003245291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009321792 RMS 0.001725835 Search for a local minimum. Step number 14 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 12 11 13 14 DE= -3.05D-04 DEPred=-6.23D-04 R= 4.89D-01 Trust test= 4.89D-01 RLast= 2.04D-01 DXMaxT set to 5.93D-01 ITU= 0 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.01061 0.01162 0.01359 0.01472 Eigenvalues --- 0.01725 0.01911 0.02129 0.02167 0.02404 Eigenvalues --- 0.02478 0.02713 0.03124 0.03931 0.04399 Eigenvalues --- 0.04809 0.05746 0.05973 0.07117 0.07913 Eigenvalues --- 0.08893 0.09771 0.11543 0.13962 0.15011 Eigenvalues --- 0.15060 0.15756 0.16241 0.17329 0.19939 Eigenvalues --- 0.22165 0.22904 0.23830 0.24924 0.24991 Eigenvalues --- 0.25566 0.27070 0.29457 0.30892 0.31079 Eigenvalues --- 0.31191 0.31345 0.32325 0.33206 0.33509 Eigenvalues --- 0.33660 0.33725 0.33862 0.34758 0.35743 Eigenvalues --- 0.39746 0.42176 0.43050 0.45669 0.49005 Eigenvalues --- 0.52176 0.55758 0.64006 0.97186 1.05173 Eigenvalues --- 1.773311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.06752933D-04 EMin= 4.91354095D-03 Quartic linear search produced a step of -0.32940. Iteration 1 RMS(Cart)= 0.01825535 RMS(Int)= 0.00031733 Iteration 2 RMS(Cart)= 0.00045661 RMS(Int)= 0.00018262 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018262 Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81047 0.00185 0.00116 -0.00012 0.00102 2.81149 R2 2.87623 0.00098 0.00063 -0.00144 -0.00082 2.87541 R3 2.12741 0.00059 -0.00021 0.00143 0.00122 2.12864 R4 2.12012 0.00040 -0.00074 0.00263 0.00189 2.12201 R5 2.60739 0.00112 0.00013 0.00108 0.00121 2.60860 R6 2.08199 0.00054 -0.00062 0.00241 0.00180 2.08379 R7 4.15740 0.00872 0.00000 0.00000 0.00000 4.15740 R8 2.67400 -0.00589 -0.00512 0.00286 -0.00223 2.67177 R9 2.07846 0.00028 0.00023 -0.00050 -0.00026 2.07820 R10 2.60941 -0.00025 -0.00054 0.00029 -0.00022 2.60919 R11 2.08021 -0.00033 -0.00038 0.00015 -0.00023 2.07998 R12 2.81957 -0.00142 -0.00413 0.00761 0.00347 2.82304 R13 2.08745 -0.00161 -0.00154 0.00141 -0.00013 2.08733 R14 4.15740 0.00932 0.00000 0.00000 0.00000 4.15740 R15 2.12063 0.00219 0.00004 0.00241 0.00245 2.12308 R16 2.12427 0.00102 0.00073 -0.00027 0.00046 2.12472 R17 3.94857 0.00215 -0.03024 0.12929 0.09903 4.04760 R18 2.63377 0.00136 0.00264 -0.00407 -0.00147 2.63230 R19 2.06261 0.00093 0.00036 0.00068 0.00105 2.06366 R20 2.81614 0.00032 0.00052 -0.00038 0.00031 2.81645 R21 2.06564 -0.00159 0.00291 -0.00780 -0.00492 2.06072 R22 2.81292 0.00159 0.00081 0.00107 0.00170 2.81462 R23 2.30844 -0.00328 0.00003 -0.00120 -0.00116 2.30728 R24 2.66143 0.00098 0.00151 -0.00204 -0.00041 2.66102 R25 2.30692 -0.00102 0.00029 -0.00076 -0.00047 2.30645 R26 2.66399 -0.00002 0.00134 -0.00258 -0.00133 2.66266 A1 1.98817 -0.00017 -0.00111 0.00088 -0.00030 1.98787 A2 1.87099 -0.00050 -0.00125 0.00227 0.00105 1.87204 A3 1.92175 0.00062 0.00080 0.00045 0.00126 1.92301 A4 1.89874 0.00021 0.00088 -0.00232 -0.00143 1.89731 A5 1.92042 -0.00010 0.00119 -0.00216 -0.00093 1.91949 A6 1.85850 -0.00007 -0.00055 0.00096 0.00040 1.85890 A7 2.10039 -0.00039 -0.00249 0.00790 0.00539 2.10578 A8 2.03039 0.00008 -0.00032 0.00030 0.00000 2.03038 A9 2.09931 0.00041 0.00102 -0.00324 -0.00221 2.09711 A10 2.06564 0.00001 -0.00050 0.00030 -0.00021 2.06542 A11 2.10810 0.00110 0.00151 -0.00123 0.00026 2.10835 A12 2.09841 -0.00119 -0.00134 -0.00039 -0.00175 2.09666 A13 2.06676 0.00108 0.00045 -0.00129 -0.00085 2.06591 A14 2.09551 -0.00147 -0.00103 -0.00044 -0.00153 2.09398 A15 2.10902 0.00034 0.00136 -0.00203 -0.00074 2.10828 A16 2.10911 0.00122 0.00117 -0.00247 -0.00136 2.10776 A17 2.09739 -0.00020 0.00084 -0.00218 -0.00133 2.09606 A18 2.02796 -0.00088 -0.00303 0.00714 0.00416 2.03212 A19 1.98578 -0.00143 -0.00095 -0.00012 -0.00118 1.98460 A20 1.92931 -0.00092 -0.00336 0.00716 0.00390 1.93321 A21 1.89580 0.00066 0.00313 -0.00409 -0.00098 1.89482 A22 1.90332 0.00255 0.00090 0.00254 0.00344 1.90676 A23 1.87817 0.00005 -0.00270 0.00493 0.00229 1.88046 A24 1.86709 -0.00088 0.00329 -0.01133 -0.00808 1.85901 A25 1.79017 0.00480 0.01129 -0.02948 -0.01819 1.77198 A26 2.21103 0.00082 -0.00113 0.00840 0.00716 2.21820 A27 1.87433 -0.00112 -0.00046 -0.00052 -0.00082 1.87351 A28 2.10440 0.00086 0.00225 -0.00126 0.00082 2.10522 A29 2.21352 -0.00031 -0.00105 0.00482 0.00383 2.21736 A30 1.86905 0.00095 0.00132 -0.00119 0.00001 1.86906 A31 2.11549 -0.00015 0.00199 -0.00284 -0.00079 2.11470 A32 1.89153 -0.00237 0.00183 -0.01542 -0.01353 1.87800 A33 2.35348 -0.00028 0.00056 -0.00102 -0.00169 2.35179 A34 1.89793 0.00068 -0.00075 0.00306 0.00158 1.89951 A35 2.03127 -0.00034 0.00028 0.00013 -0.00083 2.03045 A36 2.35141 0.00078 0.00064 -0.00094 -0.00017 2.35124 A37 1.90196 -0.00089 -0.00196 0.00277 0.00067 1.90264 A38 2.02973 0.00012 0.00073 -0.00165 -0.00079 2.02894 A39 1.88098 0.00044 0.00192 -0.00313 -0.00105 1.87993 D1 -0.56425 0.00061 -0.00778 0.03101 0.02328 -0.54097 D2 2.92059 0.00021 -0.00260 0.01625 0.01366 2.93425 D3 1.53720 0.00042 -0.00822 0.03022 0.02202 1.55922 D4 -1.26114 0.00003 -0.00305 0.01546 0.01241 -1.24873 D5 -2.73109 0.00037 -0.00915 0.03285 0.02373 -2.70736 D6 0.75375 -0.00002 -0.00398 0.01809 0.01412 0.76787 D7 0.05206 -0.00001 0.00532 -0.03472 -0.02941 0.02265 D8 -2.09633 -0.00160 0.00738 -0.04349 -0.03609 -2.13242 D9 2.14337 -0.00040 0.00347 -0.03143 -0.02795 2.11543 D10 -2.03375 0.00059 0.00700 -0.03654 -0.02954 -2.06329 D11 2.10105 -0.00101 0.00906 -0.04531 -0.03623 2.06482 D12 0.05756 0.00020 0.00515 -0.03325 -0.02808 0.02948 D13 2.21962 0.00061 0.00648 -0.03516 -0.02869 2.19093 D14 0.07123 -0.00099 0.00854 -0.04393 -0.03537 0.03586 D15 -1.97226 0.00022 0.00464 -0.03187 -0.02723 -1.99948 D16 0.55544 -0.00038 0.00689 -0.01332 -0.00645 0.54899 D17 -2.74494 -0.00101 0.00444 -0.02275 -0.01832 -2.76326 D18 -2.94296 -0.00004 0.00120 0.00284 0.00404 -2.93892 D19 0.03984 -0.00068 -0.00125 -0.00659 -0.00783 0.03201 D20 0.00776 -0.00029 -0.00357 0.00195 -0.00164 0.00612 D21 2.98559 -0.00061 0.00214 -0.02394 -0.02176 2.96383 D22 -2.97595 0.00013 -0.00141 0.01140 0.00996 -2.96599 D23 0.00188 -0.00020 0.00430 -0.01449 -0.01016 -0.00828 D24 -0.53879 -0.00020 0.00017 -0.00642 -0.00621 -0.54500 D25 2.94554 -0.00051 0.00420 -0.01627 -0.01202 2.93352 D26 2.76789 0.00030 -0.00538 0.01952 0.01416 2.78205 D27 -0.03097 0.00000 -0.00135 0.00967 0.00835 -0.02262 D28 0.48421 -0.00029 -0.00187 0.02460 0.02275 0.50696 D29 2.64674 -0.00057 -0.00622 0.03579 0.02963 2.67637 D30 -1.61705 -0.00026 -0.00333 0.02640 0.02312 -1.59393 D31 -2.98711 0.00010 -0.00503 0.03241 0.02737 -2.95974 D32 -0.82458 -0.00018 -0.00939 0.04360 0.03426 -0.79033 D33 1.19481 0.00013 -0.00650 0.03421 0.02775 1.22256 D34 1.60699 0.00098 0.00002 -0.01251 -0.01240 1.59460 D35 -0.58857 0.00163 0.00290 -0.01915 -0.01609 -0.60466 D36 -2.61506 0.00075 0.00385 -0.02017 -0.01620 -2.63127 D37 -0.39522 0.00446 0.00959 0.01930 0.02890 -0.36632 D38 -0.01509 -0.00031 -0.00432 0.00006 -0.00420 -0.01929 D39 2.69279 0.00091 0.00182 0.00091 0.00282 2.69561 D40 -2.70099 -0.00172 -0.00647 -0.01424 -0.02076 -2.72175 D41 0.00689 -0.00050 -0.00034 -0.01339 -0.01374 -0.00685 D42 -3.12858 -0.00087 -0.00962 -0.05143 -0.06097 3.09363 D43 -0.02379 0.00137 0.01072 0.02713 0.03791 0.01411 D44 0.43537 -0.00220 -0.01063 -0.06770 -0.07827 0.35711 D45 -2.74302 0.00004 0.00971 0.01087 0.02061 -2.72241 D46 -1.20929 0.00280 -0.00473 -0.01228 -0.01709 -1.22638 D47 2.42120 0.00120 -0.01136 -0.01398 -0.02539 2.39580 D48 3.13959 0.00054 0.01779 0.01292 0.03071 -3.11289 D49 0.01215 -0.00053 -0.01013 -0.00454 -0.01469 -0.00254 D50 -0.40622 0.00160 0.02264 0.01599 0.03860 -0.36763 D51 2.74953 0.00053 -0.00528 -0.00147 -0.00680 2.74273 D52 0.03121 -0.00167 -0.01701 -0.02980 -0.04678 -0.01558 D53 -3.13951 0.00010 -0.00092 0.03234 0.03152 -3.10799 D54 -0.02703 0.00140 0.01683 0.02161 0.03840 0.01137 D55 3.12578 0.00054 -0.00528 0.00777 0.00243 3.12821 Item Value Threshold Converged? Maximum Force 0.005894 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.095088 0.001800 NO RMS Displacement 0.018363 0.001200 NO Predicted change in Energy=-4.708666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423154 -0.571723 -1.235831 2 6 0 -1.007419 -0.436957 -1.621537 3 6 0 -1.970194 -1.241910 -1.046521 4 6 0 -1.776197 -1.673079 0.285919 5 6 0 -0.637119 -1.262020 0.949188 6 6 0 0.634105 -1.015771 0.204166 7 1 0 -1.210131 0.071717 -2.578664 8 1 0 0.883365 -1.337991 -1.921306 9 1 0 0.967496 0.392301 -1.423716 10 1 0 -2.594758 -2.171316 0.827404 11 1 0 -0.546722 -1.411862 2.039803 12 1 0 1.253140 -0.265088 0.765852 13 1 0 1.220545 -1.975067 0.200704 14 1 0 -2.935260 -1.410271 -1.546239 15 6 0 -1.374573 1.296001 -0.316909 16 6 0 -1.163694 0.873571 0.993587 17 1 0 -0.675788 1.843446 -0.952958 18 1 0 -0.260311 1.007181 1.589580 19 6 0 -2.845895 1.440103 -0.505966 20 6 0 -2.501945 0.759492 1.637384 21 8 0 -2.895210 0.462795 2.754066 22 8 0 -3.562461 1.811850 -1.421975 23 8 0 -3.493142 1.118834 0.702649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487774 0.000000 3 C 2.492610 1.380409 0.000000 4 C 2.892379 2.399460 1.413838 0.000000 5 C 2.524876 2.725157 2.400073 1.380723 0.000000 6 C 1.521602 2.522463 2.897885 2.499659 1.493890 7 H 2.210166 1.102693 2.156565 3.401555 3.814831 8 H 1.126426 2.115842 2.986181 3.472376 3.249212 9 H 1.122921 2.151067 3.382742 3.836209 3.307905 10 H 3.990418 3.394843 2.182996 1.100676 2.161944 11 H 3.517993 3.816818 3.403022 2.157766 1.104566 12 H 2.188524 3.292308 3.824756 3.374857 2.144892 13 H 2.160750 3.263460 3.503414 3.013125 2.125930 14 H 3.475409 2.160922 1.099734 2.183872 3.395672 15 C 2.750388 2.200000 2.707045 3.056164 2.947933 16 C 3.094716 2.929297 3.047580 2.713186 2.200000 17 H 2.668470 2.399420 3.347187 3.887372 3.641918 18 H 3.308023 3.599303 3.864084 3.343836 2.387751 19 C 3.907279 2.854443 2.872672 3.385740 3.781220 20 C 4.310882 3.779638 3.389944 2.875860 2.835084 21 O 5.291602 4.849661 4.266865 3.450492 3.366236 22 O 4.647710 3.409575 3.464352 4.272279 4.860938 23 O 4.685410 3.741811 3.309393 3.303989 3.726408 6 7 8 9 10 6 C 0.000000 7 H 3.511122 0.000000 8 H 2.164160 2.608087 0.000000 9 H 2.178030 2.485706 1.802383 0.000000 10 H 3.485580 4.306934 4.510785 4.932477 0.000000 11 H 2.218288 4.896055 4.212005 4.188535 2.498226 12 H 1.123485 4.167364 2.916963 2.303901 4.294626 13 H 1.124354 4.221658 2.241090 2.882222 3.871409 14 H 3.994987 2.497651 3.837681 4.300672 2.515813 15 C 3.106541 2.577100 3.822340 2.743535 3.849752 16 C 2.724864 3.661434 4.192619 3.258366 3.368515 17 H 3.351101 2.463223 3.672900 2.242280 4.792749 18 H 2.609921 4.376244 4.374260 3.311426 4.016640 19 C 4.318102 2.973933 4.860902 4.059816 3.857886 20 C 3.878206 4.462833 5.340789 4.641356 3.042091 21 O 4.598283 5.606286 6.275313 5.690284 3.277321 22 O 5.315162 3.146340 5.471399 4.747172 4.675657 23 O 4.673243 4.132264 5.663474 4.994655 3.412879 11 12 13 14 15 11 H 0.000000 12 H 2.485466 0.000000 13 H 2.612033 1.801245 0.000000 14 H 4.308691 4.919340 4.543294 0.000000 15 C 3.684013 3.242568 4.207428 3.357217 0.000000 16 C 2.588132 2.681324 3.798421 3.847739 1.392952 17 H 4.423834 3.334814 4.416793 4.005480 1.092041 18 H 2.477196 2.141899 3.607730 4.778367 2.227038 19 C 4.461036 4.618147 5.357117 3.035587 1.490401 20 C 2.949512 3.988734 4.837230 3.876995 2.319067 21 O 3.088674 4.657426 5.422385 4.690694 3.526678 22 O 5.609894 5.682453 6.312763 3.284949 2.504821 23 O 4.107773 4.944333 5.660656 3.430030 2.357800 16 17 18 19 20 16 C 0.000000 17 H 2.228844 0.000000 18 H 1.090487 2.708590 0.000000 19 C 2.323664 2.252077 3.356185 0.000000 20 C 1.489431 3.349578 2.255783 2.274968 0.000000 21 O 2.503232 4.535863 2.931736 3.403729 1.220519 22 O 3.531202 2.924698 4.541052 1.220957 3.404677 23 O 2.360323 3.347175 3.354148 1.408152 1.409017 21 22 23 21 O 0.000000 22 O 4.438974 0.000000 23 O 2.235224 2.235867 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403912 -0.766296 -0.513725 2 6 0 1.317065 -1.370137 0.303351 3 6 0 0.836107 -0.722624 1.423590 4 6 0 0.841426 0.691152 1.435721 5 6 0 1.320467 1.354941 0.323830 6 6 0 2.398667 0.755289 -0.518552 7 1 0 1.154499 -2.453454 0.177145 8 1 0 3.382337 -1.122856 -0.084325 9 1 0 2.357640 -1.153473 -1.566769 10 1 0 0.315431 1.236241 2.234280 11 1 0 1.159863 2.442443 0.216076 12 1 0 2.312327 1.149982 -1.566875 13 1 0 3.385822 1.117934 -0.120823 14 1 0 0.313817 -1.279498 2.215120 15 6 0 -0.295788 -0.701904 -1.035368 16 6 0 -0.275680 0.690902 -1.036819 17 1 0 0.136349 -1.367621 -1.785456 18 1 0 0.189488 1.340440 -1.779033 19 6 0 -1.476325 -1.128379 -0.231785 20 6 0 -1.449816 1.146413 -0.241634 21 8 0 -1.917489 2.234606 0.052957 22 8 0 -1.979451 -2.203936 0.052430 23 8 0 -2.156533 0.018544 0.220738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573411 0.8576648 0.6503749 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 468.6241087224 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) = -0.520883295305E-01 A.U. after 14 cycles Convg = 0.6252D-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 0.001144571 0.001569187 0.000530505 2 6 0.000388265 -0.008029766 -0.006788276 3 6 0.001470169 -0.001234568 0.003556442 4 6 0.000284927 0.002279922 -0.002952570 5 6 0.004201666 -0.010912286 -0.001715268 6 6 -0.003313889 0.000001730 0.003273142 7 1 0.000445006 -0.000373088 -0.000204770 8 1 -0.000028080 0.000241786 -0.000540878 9 1 -0.000099498 -0.000249527 0.000108266 10 1 -0.000314957 -0.000029117 -0.000718982 11 1 0.000594899 0.000048490 -0.001675982 12 1 0.000773298 -0.000289269 -0.001798946 13 1 0.000184354 -0.001019575 0.000960113 14 1 -0.000847775 -0.000223569 0.000705370 15 6 -0.000996395 0.007764852 0.003964890 16 6 -0.003870700 0.010507062 0.000923855 17 1 0.000453685 -0.001031548 -0.000941023 18 1 0.000639867 0.000041148 0.001274033 19 6 -0.001002883 0.004783428 -0.000964842 20 6 -0.000770720 0.000352589 0.003144997 21 8 0.000068876 -0.000319509 -0.000421851 22 8 0.000864745 -0.001999143 0.000631774 23 8 -0.000269431 -0.001879227 -0.000349999 ------------------------------------------------------------------- Cartesian Forces: Max 0.010912286 RMS 0.002874806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010349948 RMS 0.001597050 Search for a local minimum. Step number 15 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 14 15 DE= -3.32D-04 DEPred=-4.71D-04 R= 7.05D-01 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 9.9648D-01 6.6993D-01 Trust test= 7.05D-01 RLast= 2.23D-01 DXMaxT set to 6.70D-01 ITU= 1 0 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.01144 0.01153 0.01359 0.01645 Eigenvalues --- 0.01816 0.02036 0.02094 0.02160 0.02376 Eigenvalues --- 0.02541 0.02954 0.03711 0.03890 0.04738 Eigenvalues --- 0.04902 0.05597 0.05784 0.07085 0.08040 Eigenvalues --- 0.08726 0.09826 0.11648 0.14053 0.15038 Eigenvalues --- 0.15268 0.15711 0.16166 0.17411 0.19912 Eigenvalues --- 0.22317 0.22766 0.23621 0.24919 0.24962 Eigenvalues --- 0.25555 0.27216 0.29741 0.30923 0.31122 Eigenvalues --- 0.31211 0.31334 0.32399 0.33263 0.33527 Eigenvalues --- 0.33664 0.33732 0.34201 0.34766 0.35694 Eigenvalues --- 0.39261 0.42066 0.43047 0.47165 0.49702 Eigenvalues --- 0.51247 0.55707 0.68387 0.97166 1.03944 Eigenvalues --- 1.816091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04511146D-04 EMin= 3.47785496D-03 Quartic linear search produced a step of -0.20922. Iteration 1 RMS(Cart)= 0.01924501 RMS(Int)= 0.00018069 Iteration 2 RMS(Cart)= 0.00021776 RMS(Int)= 0.00005295 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005295 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81149 0.00058 -0.00021 0.00191 0.00168 2.81316 R2 2.87541 0.00079 0.00017 0.00084 0.00099 2.87640 R3 2.12864 0.00015 -0.00026 0.00110 0.00084 2.12948 R4 2.12201 -0.00028 -0.00040 0.00099 0.00059 2.12261 R5 2.60860 0.00002 -0.00025 -0.00010 -0.00035 2.60825 R6 2.08379 -0.00008 -0.00038 0.00142 0.00105 2.08484 R7 4.15740 0.00984 0.00000 0.00000 0.00000 4.15740 R8 2.67177 -0.00409 0.00047 -0.00608 -0.00558 2.66619 R9 2.07820 0.00046 0.00006 0.00083 0.00088 2.07908 R10 2.60919 -0.00060 0.00005 -0.00297 -0.00290 2.60629 R11 2.07998 -0.00011 0.00005 0.00002 0.00007 2.08005 R12 2.82304 -0.00370 -0.00073 -0.00455 -0.00528 2.81777 R13 2.08733 -0.00161 0.00003 -0.00201 -0.00199 2.08534 R14 4.15740 0.01035 0.00000 0.00000 0.00000 4.15740 R15 2.12308 -0.00020 -0.00051 -0.00293 -0.00345 2.11963 R16 2.12472 0.00096 -0.00010 0.00204 0.00195 2.12667 R17 4.04760 0.00126 -0.02072 0.09555 0.07482 4.12242 R18 2.63230 0.00204 0.00031 0.00023 0.00053 2.63283 R19 2.06366 0.00032 -0.00022 0.00119 0.00097 2.06463 R20 2.81645 0.00055 -0.00006 0.00177 0.00174 2.81819 R21 2.06072 0.00115 0.00103 -0.00024 0.00079 2.06151 R22 2.81462 0.00117 -0.00036 0.00250 0.00211 2.81672 R23 2.30728 -0.00159 0.00024 -0.00140 -0.00116 2.30612 R24 2.66102 0.00135 0.00009 0.00088 0.00099 2.66201 R25 2.30645 -0.00033 0.00010 -0.00064 -0.00054 2.30591 R26 2.66266 0.00070 0.00028 0.00014 0.00040 2.66306 A1 1.98787 -0.00036 0.00006 -0.00007 -0.00016 1.98772 A2 1.87204 -0.00042 -0.00022 -0.00130 -0.00147 1.87057 A3 1.92301 0.00041 -0.00026 0.00157 0.00135 1.92436 A4 1.89731 0.00040 0.00030 0.00014 0.00047 1.89778 A5 1.91949 0.00013 0.00019 -0.00013 0.00012 1.91961 A6 1.85890 -0.00017 -0.00008 -0.00029 -0.00039 1.85851 A7 2.10578 -0.00077 -0.00113 0.00593 0.00472 2.11050 A8 2.03038 0.00004 0.00000 -0.00217 -0.00213 2.02825 A9 2.09711 0.00072 0.00046 -0.00066 -0.00016 2.09694 A10 2.06542 0.00021 0.00004 0.00039 0.00038 2.06581 A11 2.10835 0.00081 -0.00005 0.00230 0.00226 2.11061 A12 2.09666 -0.00105 0.00037 -0.00417 -0.00377 2.09289 A13 2.06591 0.00077 0.00018 0.00032 0.00050 2.06640 A14 2.09398 -0.00120 0.00032 -0.00291 -0.00256 2.09141 A15 2.10828 0.00046 0.00016 0.00179 0.00197 2.11024 A16 2.10776 0.00050 0.00028 0.00139 0.00160 2.10936 A17 2.09606 0.00053 0.00028 -0.00136 -0.00105 2.09501 A18 2.03212 -0.00102 -0.00087 -0.00077 -0.00160 2.03052 A19 1.98460 -0.00027 0.00025 -0.00169 -0.00155 1.98305 A20 1.93321 -0.00130 -0.00082 0.00072 -0.00005 1.93316 A21 1.89482 0.00066 0.00020 0.00434 0.00457 1.89939 A22 1.90676 0.00166 -0.00072 0.00232 0.00164 1.90840 A23 1.88046 -0.00055 -0.00048 0.00085 0.00040 1.88085 A24 1.85901 -0.00018 0.00169 -0.00693 -0.00526 1.85375 A25 1.77198 0.00286 0.00381 -0.02268 -0.01888 1.75310 A26 2.21820 0.00063 -0.00150 0.00946 0.00793 2.22613 A27 1.87351 -0.00070 0.00017 -0.00316 -0.00293 1.87058 A28 2.10522 0.00031 -0.00017 0.00021 -0.00002 2.10520 A29 2.21736 0.00017 -0.00080 0.00325 0.00236 2.21972 A30 1.86906 0.00088 0.00000 0.00328 0.00319 1.87225 A31 2.11470 -0.00076 0.00016 0.00287 0.00296 2.11766 A32 1.87800 0.00116 0.00283 -0.00844 -0.00560 1.87240 A33 2.35179 0.00000 0.00035 -0.00053 -0.00047 2.35131 A34 1.89951 0.00001 -0.00033 0.00187 0.00138 1.90089 A35 2.03045 0.00009 0.00017 0.00066 0.00054 2.03098 A36 2.35124 0.00056 0.00004 0.00139 0.00148 2.35272 A37 1.90264 -0.00105 -0.00014 -0.00228 -0.00239 1.90024 A38 2.02894 0.00052 0.00017 0.00051 0.00073 2.02968 A39 1.87993 0.00088 0.00022 0.00053 0.00082 1.88075 D1 -0.54097 0.00036 -0.00487 0.03584 0.03098 -0.50999 D2 2.93425 0.00023 -0.00286 0.02599 0.02313 2.95738 D3 1.55922 0.00035 -0.00461 0.03507 0.03046 1.58968 D4 -1.24873 0.00022 -0.00260 0.02522 0.02261 -1.22613 D5 -2.70736 0.00013 -0.00497 0.03482 0.02988 -2.67748 D6 0.76787 0.00000 -0.00295 0.02498 0.02203 0.78990 D7 0.02265 -0.00003 0.00615 -0.04025 -0.03408 -0.01143 D8 -2.13242 -0.00101 0.00755 -0.04262 -0.03506 -2.16748 D9 2.11543 -0.00044 0.00585 -0.03722 -0.03137 2.08405 D10 -2.06329 0.00045 0.00618 -0.03866 -0.03246 -2.09575 D11 2.06482 -0.00053 0.00758 -0.04103 -0.03343 2.03139 D12 0.02948 0.00004 0.00588 -0.03563 -0.02975 -0.00026 D13 2.19093 0.00035 0.00600 -0.03832 -0.03232 2.15861 D14 0.03586 -0.00063 0.00740 -0.04069 -0.03329 0.00256 D15 -1.99948 -0.00006 0.00570 -0.03529 -0.02961 -2.02909 D16 0.54899 -0.00015 0.00135 -0.00977 -0.00846 0.54052 D17 -2.76326 -0.00045 0.00383 -0.02000 -0.01620 -2.77947 D18 -2.93892 -0.00016 -0.00084 0.00023 -0.00063 -2.93955 D19 0.03201 -0.00046 0.00164 -0.00999 -0.00837 0.02364 D20 0.00612 -0.00033 0.00034 -0.00903 -0.00870 -0.00258 D21 2.96383 -0.00010 0.00455 -0.01366 -0.00910 2.95473 D22 -2.96599 -0.00022 -0.00208 0.00047 -0.00165 -2.96764 D23 -0.00828 0.00001 0.00213 -0.00416 -0.00205 -0.01034 D24 -0.54500 -0.00019 0.00130 0.00041 0.00173 -0.54326 D25 2.93352 -0.00004 0.00252 0.00311 0.00565 2.93917 D26 2.78205 -0.00024 -0.00296 0.00560 0.00264 2.78468 D27 -0.02262 -0.00009 -0.00175 0.00830 0.00655 -0.01607 D28 0.50696 -0.00008 -0.00476 0.02525 0.02049 0.52745 D29 2.67637 -0.00071 -0.00620 0.02676 0.02057 2.69694 D30 -1.59393 -0.00036 -0.00484 0.02025 0.01543 -1.57850 D31 -2.95974 0.00005 -0.00573 0.02252 0.01679 -2.94295 D32 -0.79033 -0.00058 -0.00717 0.02403 0.01686 -0.77346 D33 1.22256 -0.00023 -0.00581 0.01752 0.01173 1.23429 D34 1.59460 0.00056 0.00259 -0.00660 -0.00403 1.59057 D35 -0.60466 0.00064 0.00337 -0.00662 -0.00319 -0.60784 D36 -2.63127 0.00055 0.00339 -0.00507 -0.00166 -2.63293 D37 -0.36632 0.00239 -0.00605 0.00276 -0.00328 -0.36960 D38 -0.01929 0.00047 0.00088 0.00595 0.00685 -0.01244 D39 2.69561 0.00102 -0.00059 0.02972 0.02915 2.72476 D40 -2.72175 -0.00011 0.00434 -0.00906 -0.00473 -2.72648 D41 -0.00685 0.00044 0.00287 0.01471 0.01757 0.01072 D42 3.09363 0.00132 0.01276 0.02580 0.03855 3.13218 D43 0.01411 -0.00082 -0.00793 -0.01716 -0.02508 -0.01097 D44 0.35711 0.00066 0.01638 0.00908 0.02546 0.38256 D45 -2.72241 -0.00148 -0.00431 -0.03388 -0.03817 -2.76058 D46 -1.22638 0.00203 0.00357 0.01034 0.01391 -1.21247 D47 2.39580 0.00102 0.00531 -0.01653 -0.01123 2.38457 D48 -3.11289 -0.00070 -0.00642 0.00875 0.00232 -3.11057 D49 -0.00254 0.00008 0.00307 -0.00770 -0.00464 -0.00717 D50 -0.36763 0.00005 -0.00808 0.03093 0.02286 -0.34476 D51 2.74273 0.00083 0.00142 0.01448 0.01591 2.75863 D52 -0.01558 0.00085 0.00979 0.01215 0.02197 0.00639 D53 -3.10799 -0.00084 -0.00660 -0.02183 -0.02844 -3.13643 D54 0.01137 -0.00059 -0.00803 -0.00311 -0.01114 0.00023 D55 3.12821 0.00003 -0.00051 -0.01611 -0.01662 3.11160 Item Value Threshold Converged? Maximum Force 0.004094 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.060287 0.001800 NO RMS Displacement 0.019257 0.001200 NO Predicted change in Energy=-2.356654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416590 -0.557619 -1.235139 2 6 0 -1.017013 -0.438561 -1.618182 3 6 0 -1.976392 -1.240040 -1.033167 4 6 0 -1.776516 -1.661594 0.298350 5 6 0 -0.630964 -1.255191 0.950045 6 6 0 0.635199 -1.022378 0.197715 7 1 0 -1.224743 0.063316 -2.578454 8 1 0 0.886747 -1.306088 -1.934130 9 1 0 0.947523 0.417032 -1.407826 10 1 0 -2.596796 -2.148650 0.847427 11 1 0 -0.533231 -1.402835 2.039262 12 1 0 1.272412 -0.290519 0.760267 13 1 0 1.208279 -1.990790 0.181971 14 1 0 -2.947686 -1.407925 -1.521883 15 6 0 -1.360504 1.298848 -0.313030 16 6 0 -1.164447 0.878545 1.000744 17 1 0 -0.654784 1.833065 -0.953534 18 1 0 -0.265736 1.004683 1.606119 19 6 0 -2.830814 1.448099 -0.512904 20 6 0 -2.509824 0.746859 1.628710 21 8 0 -2.914274 0.446873 2.740195 22 8 0 -3.540423 1.788783 -1.445444 23 8 0 -3.491616 1.100323 0.681567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488662 0.000000 3 C 2.496569 1.380224 0.000000 4 C 2.894834 2.397029 1.410885 0.000000 5 C 2.521706 2.722445 2.396568 1.379188 0.000000 6 C 1.522123 2.523515 2.895317 2.497017 1.491097 7 H 2.209984 1.103248 2.156762 3.399378 3.813310 8 H 1.126873 2.115827 3.002276 3.493325 3.259524 9 H 1.123235 2.153066 3.381648 3.827808 3.293555 10 H 3.993615 3.391069 2.178786 1.100713 2.161781 11 H 3.512584 3.813235 3.398387 2.154875 1.103514 12 H 2.187560 3.304603 3.830499 3.374785 2.142299 13 H 2.165398 3.256054 3.490318 3.005149 2.124584 14 H 3.481896 2.162508 1.100200 2.179274 3.391306 15 C 2.730352 2.200000 2.709957 3.051405 2.941208 16 C 3.092154 2.935179 3.047040 2.705604 2.200000 17 H 2.634865 2.394421 3.346187 3.877904 3.627879 18 H 3.313473 3.611577 3.864060 3.331929 2.381355 19 C 3.884606 2.840951 2.868240 3.382287 3.779859 20 C 4.297347 3.765104 3.364209 2.847498 2.828234 21 O 5.282701 4.835188 4.238344 3.420926 3.363802 22 O 4.605191 3.370237 3.433647 4.249387 4.844491 23 O 4.657962 3.712233 3.273151 3.273623 3.715354 6 7 8 9 10 6 C 0.000000 7 H 3.513578 0.000000 8 H 2.165301 2.597847 0.000000 9 H 2.178809 2.492835 1.802730 0.000000 10 H 3.483735 4.302556 4.536743 4.922509 0.000000 11 H 2.213882 4.893985 4.220608 4.169768 2.497000 12 H 1.121661 4.184261 2.905149 2.303652 4.293136 13 H 1.125384 4.214130 2.247238 2.897077 3.866051 14 H 3.992835 2.499885 3.857874 4.303038 2.507075 15 C 3.103512 2.584012 3.803130 2.702438 3.841916 16 C 2.738081 3.671361 4.194461 3.236452 3.352468 17 H 3.338112 2.469257 3.632103 2.186074 4.782147 18 H 2.627597 4.395057 4.381922 3.301696 3.994116 19 C 4.315262 2.960336 4.840009 4.017440 3.852514 20 C 3.881897 4.451842 5.333396 4.613306 3.000323 21 O 4.606698 5.593716 6.274547 5.667490 3.228018 22 O 5.295132 3.102149 5.423733 4.693056 4.653071 23 O 4.665896 4.103881 5.639393 4.953626 3.374024 11 12 13 14 15 11 H 0.000000 12 H 2.476574 0.000000 13 H 2.613059 1.797070 0.000000 14 H 4.302484 4.926057 4.529338 0.000000 15 C 3.676513 3.257346 4.203022 3.362602 0.000000 16 C 2.584887 2.713451 3.812257 3.843376 1.393232 17 H 4.409382 3.340780 4.402527 4.010541 1.092554 18 H 2.460753 2.181493 3.629570 4.774718 2.228943 19 C 4.463212 4.634676 5.350055 3.031266 1.491320 20 C 2.949009 4.016921 4.838602 3.842011 2.322925 21 O 3.095495 4.689584 5.429747 4.648301 3.530190 22 O 5.601142 5.687885 6.283616 3.252095 2.504883 23 O 4.106236 4.963527 5.647442 3.382656 2.360143 16 17 18 19 20 16 C 0.000000 17 H 2.233846 0.000000 18 H 1.090904 2.718346 0.000000 19 C 2.322133 2.253323 3.356561 0.000000 20 C 1.490545 3.359911 2.258964 2.276243 0.000000 21 O 2.504781 4.546478 2.934626 3.404713 1.220234 22 O 3.529537 2.927601 4.544274 1.220345 3.405607 23 O 2.359402 3.355307 3.357119 1.408676 1.409231 21 22 23 21 O 0.000000 22 O 4.439860 0.000000 23 O 2.235681 2.236188 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390643 -0.772761 -0.504101 2 6 0 1.303890 -1.364420 0.323559 3 6 0 0.814392 -0.701237 1.430628 4 6 0 0.820079 0.709618 1.423577 5 6 0 1.317196 1.357969 0.312417 6 6 0 2.405582 0.749289 -0.505075 7 1 0 1.142145 -2.449986 0.211579 8 1 0 3.368295 -1.144042 -0.084352 9 1 0 2.329879 -1.156760 -1.557907 10 1 0 0.279916 1.263229 2.206717 11 1 0 1.162832 2.443913 0.191412 12 1 0 2.350170 1.146795 -1.552472 13 1 0 3.388407 1.103105 -0.086316 14 1 0 0.278665 -1.243788 2.223771 15 6 0 -0.284302 -0.700898 -1.046617 16 6 0 -0.277232 0.692314 -1.049458 17 1 0 0.165976 -1.370521 -1.783183 18 1 0 0.190485 1.347714 -1.785503 19 6 0 -1.468846 -1.133674 -0.250629 20 6 0 -1.447482 1.142457 -0.243475 21 8 0 -1.921915 2.227163 0.051986 22 8 0 -1.947179 -2.212619 0.059721 23 8 0 -2.143442 0.009006 0.222205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567370 0.8645412 0.6544901 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 469.1507636269 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) = -0.522614284637E-01 A.U. after 14 cycles Convg = 0.6169D-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 0.001176048 0.000030221 -0.000043164 2 6 0.001056485 -0.007963291 -0.007088308 3 6 0.000927850 0.000078443 0.000219673 4 6 -0.000656664 0.000528176 -0.000872536 5 6 0.004189182 -0.011861906 0.000292191 6 6 -0.002153413 0.000067804 0.001718169 7 1 0.000400959 -0.000417200 0.000179423 8 1 0.000021681 0.000398067 -0.000219501 9 1 -0.000126914 -0.000582187 -0.000008712 10 1 -0.000263102 -0.000225693 -0.000366735 11 1 0.000567281 -0.000078582 -0.000686510 12 1 0.001108652 0.000914938 -0.001206049 13 1 -0.000328009 -0.000742156 0.000440080 14 1 -0.000458936 -0.000179823 0.000249617 15 6 -0.002981867 0.010418425 0.006019951 16 6 -0.003019237 0.009483919 0.000023985 17 1 0.000100956 -0.000549099 0.000127419 18 1 0.000302243 0.000183966 0.001008935 19 6 -0.000265152 -0.001606493 -0.001741085 20 6 0.000120440 0.002467816 0.001628197 21 8 0.000031610 -0.000815087 -0.000214198 22 8 0.000133379 0.000604115 0.000469154 23 8 0.000116524 -0.000154373 0.000070004 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861906 RMS 0.002851756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011289503 RMS 0.001604049 Search for a local minimum. Step number 16 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 DE= -1.73D-04 DEPred=-2.36D-04 R= 7.35D-01 SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.1267D+00 5.2680D-01 Trust test= 7.35D-01 RLast= 1.76D-01 DXMaxT set to 6.70D-01 ITU= 1 1 0 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00290 0.01135 0.01184 0.01378 0.01648 Eigenvalues --- 0.01828 0.02027 0.02146 0.02342 0.02514 Eigenvalues --- 0.02598 0.03266 0.03841 0.04481 0.04562 Eigenvalues --- 0.04957 0.05404 0.05767 0.07110 0.07914 Eigenvalues --- 0.08733 0.09844 0.12001 0.14203 0.15020 Eigenvalues --- 0.15367 0.15692 0.15830 0.17795 0.19921 Eigenvalues --- 0.22226 0.23032 0.23501 0.24909 0.25004 Eigenvalues --- 0.25662 0.27282 0.29690 0.30927 0.31145 Eigenvalues --- 0.31243 0.31286 0.32396 0.33269 0.33548 Eigenvalues --- 0.33676 0.33734 0.34093 0.34756 0.35591 Eigenvalues --- 0.38945 0.42057 0.42970 0.46603 0.48731 Eigenvalues --- 0.52457 0.56816 0.68711 0.96956 1.02912 Eigenvalues --- 1.829401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-8.52216720D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80347 0.19653 Iteration 1 RMS(Cart)= 0.01102274 RMS(Int)= 0.00007136 Iteration 2 RMS(Cart)= 0.00014607 RMS(Int)= 0.00002570 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002570 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81316 0.00002 -0.00033 0.00084 0.00052 2.81368 R2 2.87640 0.00017 -0.00019 0.00232 0.00212 2.87852 R3 2.12948 -0.00012 -0.00017 0.00017 0.00001 2.12949 R4 2.12261 -0.00056 -0.00012 -0.00077 -0.00089 2.12172 R5 2.60825 0.00004 0.00007 0.00044 0.00052 2.60877 R6 2.08484 -0.00042 -0.00021 -0.00016 -0.00037 2.08447 R7 4.15740 0.01129 0.00000 0.00000 0.00000 4.15740 R8 2.66619 -0.00025 0.00110 -0.00143 -0.00033 2.66585 R9 2.07908 0.00032 -0.00017 0.00134 0.00116 2.08024 R10 2.60629 0.00091 0.00057 0.00093 0.00148 2.60777 R11 2.08005 0.00011 -0.00001 0.00055 0.00054 2.08058 R12 2.81777 -0.00154 0.00104 -0.00461 -0.00358 2.81419 R13 2.08534 -0.00062 0.00039 -0.00212 -0.00173 2.08361 R14 4.15740 0.01103 0.00000 0.00000 0.00000 4.15740 R15 2.11963 0.00054 0.00068 -0.00193 -0.00125 2.11838 R16 2.12667 0.00047 -0.00038 0.00227 0.00189 2.12856 R17 4.12242 0.00115 -0.01470 0.06229 0.04760 4.17002 R18 2.63283 0.00127 -0.00010 0.00080 0.00069 2.63352 R19 2.06463 -0.00028 -0.00019 -0.00007 -0.00026 2.06437 R20 2.81819 -0.00003 -0.00034 -0.00039 -0.00075 2.81744 R21 2.06151 0.00138 -0.00015 0.00158 0.00144 2.06295 R22 2.81672 0.00013 -0.00041 0.00092 0.00052 2.81724 R23 2.30612 -0.00027 0.00023 -0.00120 -0.00098 2.30514 R24 2.66201 0.00045 -0.00019 0.00030 0.00011 2.66212 R25 2.30591 -0.00001 0.00011 -0.00064 -0.00053 2.30538 R26 2.66306 0.00036 -0.00008 -0.00025 -0.00031 2.66275 A1 1.98772 -0.00013 0.00003 -0.00025 -0.00023 1.98748 A2 1.87057 -0.00017 0.00029 -0.00044 -0.00015 1.87042 A3 1.92436 0.00018 -0.00027 -0.00002 -0.00028 1.92408 A4 1.89778 0.00042 -0.00009 0.00222 0.00215 1.89993 A5 1.91961 -0.00011 -0.00002 0.00034 0.00031 1.91992 A6 1.85851 -0.00020 0.00008 -0.00196 -0.00189 1.85662 A7 2.11050 -0.00066 -0.00093 -0.00001 -0.00094 2.10956 A8 2.02825 0.00004 0.00042 -0.00167 -0.00124 2.02701 A9 2.09694 0.00051 0.00003 0.00129 0.00131 2.09826 A10 2.06581 0.00047 -0.00008 0.00228 0.00223 2.06803 A11 2.11061 0.00023 -0.00044 0.00200 0.00155 2.11216 A12 2.09289 -0.00067 0.00074 -0.00434 -0.00360 2.08928 A13 2.06640 -0.00003 -0.00010 0.00101 0.00090 2.06730 A14 2.09141 -0.00045 0.00050 -0.00292 -0.00242 2.08899 A15 2.11024 0.00048 -0.00039 0.00281 0.00242 2.11266 A16 2.10936 -0.00058 -0.00031 -0.00383 -0.00415 2.10521 A17 2.09501 0.00101 0.00021 0.00346 0.00365 2.09866 A18 2.03052 -0.00039 0.00032 -0.00199 -0.00168 2.02883 A19 1.98305 0.00077 0.00031 0.00244 0.00276 1.98581 A20 1.93316 -0.00222 0.00001 -0.01058 -0.01062 1.92254 A21 1.89939 0.00024 -0.00090 0.00315 0.00227 1.90166 A22 1.90840 0.00155 -0.00032 0.01227 0.01199 1.92038 A23 1.88085 -0.00089 -0.00008 -0.00712 -0.00722 1.87363 A24 1.85375 0.00057 0.00103 -0.00034 0.00071 1.85445 A25 1.75310 0.00198 0.00371 -0.01944 -0.01570 1.73740 A26 2.22613 -0.00034 -0.00156 0.00254 0.00098 2.22711 A27 1.87058 0.00030 0.00058 0.00011 0.00064 1.87122 A28 2.10520 0.00020 0.00000 0.00244 0.00244 2.10764 A29 2.21972 0.00170 -0.00046 0.00437 0.00388 2.22360 A30 1.87225 -0.00023 -0.00063 0.00005 -0.00059 1.87166 A31 2.11766 -0.00155 -0.00058 -0.00822 -0.00881 2.10886 A32 1.87240 0.00304 0.00110 -0.00541 -0.00433 1.86807 A33 2.35131 0.00030 0.00009 0.00023 0.00035 2.35167 A34 1.90089 -0.00043 -0.00027 -0.00016 -0.00043 1.90046 A35 2.03098 0.00013 -0.00011 -0.00005 -0.00012 2.03086 A36 2.35272 0.00001 -0.00029 0.00076 0.00035 2.35307 A37 1.90024 -0.00015 0.00047 -0.00055 -0.00015 1.90009 A38 2.02968 0.00018 -0.00014 0.00058 0.00032 2.03000 A39 1.88075 0.00052 -0.00016 0.00070 0.00056 1.88130 D1 -0.50999 -0.00034 -0.00609 0.01958 0.01346 -0.49653 D2 2.95738 -0.00009 -0.00455 0.02065 0.01608 2.97347 D3 1.58968 -0.00001 -0.00599 0.02191 0.01591 1.60559 D4 -1.22613 0.00024 -0.00444 0.02298 0.01853 -1.20760 D5 -2.67748 -0.00025 -0.00587 0.01933 0.01344 -2.66404 D6 0.78990 0.00000 -0.00433 0.02039 0.01606 0.80596 D7 -0.01143 0.00036 0.00670 -0.02278 -0.01609 -0.02752 D8 -2.16748 -0.00054 0.00689 -0.03260 -0.02570 -2.19318 D9 2.08405 -0.00010 0.00617 -0.02803 -0.02187 2.06218 D10 -2.09575 0.00036 0.00638 -0.02362 -0.01725 -2.11300 D11 2.03139 -0.00053 0.00657 -0.03344 -0.02686 2.00453 D12 -0.00026 -0.00010 0.00585 -0.02887 -0.02303 -0.02330 D13 2.15861 0.00042 0.00635 -0.02272 -0.01638 2.14223 D14 0.00256 -0.00047 0.00654 -0.03254 -0.02600 -0.02344 D15 -2.02909 -0.00004 0.00582 -0.02798 -0.02217 -2.05126 D16 0.54052 0.00006 0.00166 -0.00479 -0.00314 0.53739 D17 -2.77947 0.00011 0.00318 -0.00561 -0.00241 -2.78188 D18 -2.93955 -0.00031 0.00012 -0.00646 -0.00635 -2.94591 D19 0.02364 -0.00025 0.00164 -0.00727 -0.00563 0.01801 D20 -0.00258 0.00014 0.00171 -0.00486 -0.00313 -0.00571 D21 2.95473 0.00019 0.00179 0.00086 0.00266 2.95739 D22 -2.96764 -0.00002 0.00032 -0.00471 -0.00438 -2.97202 D23 -0.01034 0.00004 0.00040 0.00101 0.00141 -0.00893 D24 -0.54326 -0.00009 -0.00034 -0.00015 -0.00049 -0.54375 D25 2.93917 -0.00014 -0.00111 0.00830 0.00720 2.94637 D26 2.78468 -0.00004 -0.00052 -0.00531 -0.00582 2.77886 D27 -0.01607 -0.00009 -0.00129 0.00315 0.00186 -0.01421 D28 0.52745 -0.00017 -0.00403 0.01473 0.01068 0.53813 D29 2.69694 -0.00134 -0.00404 0.01207 0.00802 2.70496 D30 -1.57850 -0.00035 -0.00303 0.01419 0.01113 -1.56737 D31 -2.94295 0.00013 -0.00330 0.00761 0.00432 -2.93863 D32 -0.77346 -0.00103 -0.00331 0.00496 0.00166 -0.77180 D33 1.23429 -0.00004 -0.00230 0.00708 0.00477 1.23906 D34 1.59057 0.00078 0.00079 -0.00050 0.00020 1.59077 D35 -0.60784 0.00025 0.00063 -0.00500 -0.00442 -0.61226 D36 -2.63293 0.00022 0.00033 -0.00256 -0.00229 -2.63523 D37 -0.36960 0.00263 0.00064 0.00537 0.00600 -0.36360 D38 -0.01244 0.00057 -0.00135 0.01114 0.00981 -0.00263 D39 2.72476 -0.00013 -0.00573 -0.00098 -0.00673 2.71803 D40 -2.72648 0.00008 0.00093 -0.00201 -0.00103 -2.72751 D41 0.01072 -0.00061 -0.00345 -0.01413 -0.01758 -0.00685 D42 3.13218 -0.00028 -0.00758 -0.00375 -0.01133 3.12085 D43 -0.01097 0.00053 0.00493 0.00839 0.01332 0.00235 D44 0.38256 -0.00056 -0.00500 -0.01588 -0.02089 0.36167 D45 -2.76058 0.00024 0.00750 -0.00375 0.00375 -2.75683 D46 -1.21247 0.00070 -0.00273 -0.01055 -0.01324 -1.22571 D47 2.38457 0.00106 0.00221 0.00086 0.00309 2.38767 D48 -3.11057 -0.00055 -0.00046 -0.01204 -0.01253 -3.12310 D49 -0.00717 0.00052 0.00091 0.01551 0.01641 0.00924 D50 -0.34476 -0.00031 -0.00449 -0.01993 -0.02439 -0.36915 D51 2.75863 0.00076 -0.00313 0.00762 0.00456 2.76319 D52 0.00639 -0.00020 -0.00432 0.00140 -0.00293 0.00347 D53 -3.13643 0.00044 0.00559 0.01102 0.01661 -3.11982 D54 0.00023 -0.00018 0.00219 -0.01013 -0.00793 -0.00770 D55 3.11160 0.00066 0.00327 0.01169 0.01497 3.12657 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.035250 0.001800 NO RMS Displacement 0.011092 0.001200 NO Predicted change in Energy=-1.056298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420970 -0.553410 -1.230599 2 6 0 -1.011056 -0.436193 -1.621105 3 6 0 -1.972423 -1.235965 -1.036364 4 6 0 -1.778629 -1.656056 0.296328 5 6 0 -0.633180 -1.253778 0.952411 6 6 0 0.632689 -1.030056 0.200577 7 1 0 -1.212710 0.059264 -2.585772 8 1 0 0.898392 -1.292208 -1.934939 9 1 0 0.948868 0.424301 -1.391850 10 1 0 -2.602780 -2.143543 0.839769 11 1 0 -0.534041 -1.404866 2.040101 12 1 0 1.286318 -0.307901 0.755466 13 1 0 1.189626 -2.008936 0.181634 14 1 0 -2.943431 -1.406098 -1.526255 15 6 0 -1.367794 1.299172 -0.316786 16 6 0 -1.163355 0.880923 0.996756 17 1 0 -0.666833 1.831925 -0.963469 18 1 0 -0.264912 1.013286 1.602573 19 6 0 -2.839594 1.434211 -0.512810 20 6 0 -2.504827 0.760263 1.635846 21 8 0 -2.903287 0.455787 2.747964 22 8 0 -3.554462 1.776989 -1.439874 23 8 0 -3.492563 1.097124 0.689076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488937 0.000000 3 C 2.496385 1.380501 0.000000 4 C 2.895785 2.398704 1.410709 0.000000 5 C 2.523347 2.726577 2.397731 1.379974 0.000000 6 C 1.523247 2.524500 2.891199 2.493091 1.489205 7 H 2.209247 1.103052 2.157648 3.401336 3.818203 8 H 1.126876 2.115951 3.008684 3.503909 3.268635 9 H 1.122764 2.152745 3.378875 3.823228 3.288523 10 H 3.994747 3.391833 2.177366 1.100998 2.164184 11 H 3.512051 3.817106 3.400310 2.157045 1.102600 12 H 2.180265 3.307941 3.832930 3.379679 2.148940 13 H 2.168822 3.250599 3.475566 2.991357 2.118250 14 H 3.483343 2.164205 1.100815 2.177395 3.391791 15 C 2.732543 2.200000 2.703754 3.045992 2.944159 16 C 3.086828 2.934482 3.044566 2.702855 2.200000 17 H 2.635241 2.386489 3.334940 3.871587 3.632257 18 H 3.309356 3.612454 3.865063 3.335117 2.387029 19 C 3.885504 2.840824 2.855860 3.366022 3.773648 20 C 4.301457 3.777643 3.377734 2.856619 2.833109 21 O 5.281868 4.844061 4.248490 3.425676 3.361548 22 O 4.612874 3.376378 3.426887 4.237190 4.841741 23 O 4.661025 3.721004 3.275862 3.266775 3.711085 6 7 8 9 10 6 C 0.000000 7 H 3.515090 0.000000 8 H 2.167890 2.589751 0.000000 9 H 2.179667 2.496221 1.801083 0.000000 10 H 3.480902 4.303369 4.547744 4.918145 0.000000 11 H 2.210338 4.899283 4.226760 4.162110 2.503221 12 H 1.121000 4.188534 2.890955 2.293678 4.301368 13 H 1.126385 4.207993 2.253530 2.907655 3.851441 14 H 3.988984 2.503049 3.865177 4.303303 2.501587 15 C 3.113664 2.590313 3.803849 2.699645 3.836026 16 C 2.740715 3.675876 4.191436 3.221091 3.353205 17 H 3.351820 2.464178 3.626829 2.185269 4.775343 18 H 2.635627 4.398945 4.379791 3.284317 4.001632 19 C 4.317209 2.972272 4.840284 4.018093 3.832215 20 C 3.887062 4.470238 5.342756 4.605195 3.012544 21 O 4.604350 5.609280 6.279955 5.654923 3.238522 22 O 5.301209 3.122092 5.430742 4.702345 4.633901 23 O 4.667037 4.123047 5.645781 4.950682 3.363977 11 12 13 14 15 11 H 0.000000 12 H 2.483411 0.000000 13 H 2.605730 1.797819 0.000000 14 H 4.303958 4.929813 4.512478 0.000000 15 C 3.682647 3.282792 4.210986 3.356178 0.000000 16 C 2.590258 2.733573 3.814738 3.842489 1.393600 17 H 4.417678 3.368737 4.417002 3.998051 1.092415 18 H 2.472108 2.206681 3.642605 4.776761 2.232044 19 C 4.460190 4.654743 5.345290 3.017484 1.490924 20 C 2.955537 4.035941 4.840679 3.858027 2.322938 21 O 3.094580 4.701708 5.423361 4.662314 3.530118 22 O 5.599765 5.709591 6.282426 3.242354 2.504226 23 O 4.103422 4.981587 5.641631 3.387529 2.359497 16 17 18 19 20 16 C 0.000000 17 H 2.234596 0.000000 18 H 1.091666 2.723286 0.000000 19 C 2.322648 2.254365 3.358722 0.000000 20 C 1.490819 3.359036 2.254405 2.276620 0.000000 21 O 2.504963 4.546452 2.929804 3.404999 1.219952 22 O 3.529517 2.927180 4.545423 1.219828 3.405220 23 O 2.359369 3.354935 3.355479 1.408732 1.409068 21 22 23 21 O 0.000000 22 O 4.439324 0.000000 23 O 2.235527 2.235728 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393750 -0.760772 -0.514353 2 6 0 1.312337 -1.367358 0.309986 3 6 0 0.817950 -0.714357 1.421270 4 6 0 0.814084 0.696337 1.426538 5 6 0 1.311197 1.359187 0.322982 6 6 0 2.406264 0.762241 -0.490783 7 1 0 1.163003 -2.453900 0.192297 8 1 0 3.374099 -1.139405 -0.107656 9 1 0 2.327355 -1.127968 -1.573294 10 1 0 0.270758 1.237241 2.216737 11 1 0 1.157546 2.445342 0.211689 12 1 0 2.370991 1.164996 -1.536337 13 1 0 3.381733 1.113385 -0.050440 14 1 0 0.284847 -1.264302 2.211939 15 6 0 -0.285707 -0.700255 -1.046934 16 6 0 -0.276642 0.693315 -1.046463 17 1 0 0.165623 -1.369550 -1.782948 18 1 0 0.186192 1.353658 -1.782307 19 6 0 -1.464278 -1.134072 -0.243425 20 6 0 -1.454706 1.142516 -0.250897 21 8 0 -1.925152 2.226653 0.051774 22 8 0 -1.946920 -2.212610 0.059548 23 8 0 -2.143883 0.008434 0.222776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574418 0.8641070 0.6538049 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 469.1058716342 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) = -0.523557810843E-01 A.U. after 13 cycles Convg = 0.8565D-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 0.000685825 -0.000673684 0.000126051 2 6 0.001098278 -0.008799997 -0.006433988 3 6 0.000576883 0.000092908 -0.000038733 4 6 -0.000240087 0.000234271 -0.000415379 5 6 0.002589473 -0.011274948 -0.000371519 6 6 -0.000446976 0.000087540 -0.000425487 7 1 0.000198235 -0.000202937 0.000271802 8 1 0.000025156 0.000239124 0.000033128 9 1 -0.000023189 -0.000268421 0.000060421 10 1 0.000013148 0.000026245 -0.000194220 11 1 0.000168206 0.000067289 -0.000092816 12 1 0.000659637 0.000846143 0.000027985 13 1 -0.000179621 -0.000195368 0.000064524 14 1 -0.000052804 0.000033792 0.000160175 15 6 -0.002248730 0.008536415 0.005746412 16 6 -0.002910426 0.011352319 0.001237764 17 1 0.000007265 -0.000233696 0.000196094 18 1 0.000410233 -0.000111143 0.000088310 19 6 0.000430030 0.000865451 0.000082968 20 6 0.000097756 -0.000817443 -0.000165631 21 8 -0.000096405 0.000117363 0.000626388 22 8 -0.000572453 0.000015518 -0.000714449 23 8 -0.000189434 0.000063258 0.000130202 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352319 RMS 0.002720445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011592675 RMS 0.001495346 Search for a local minimum. Step number 17 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -9.44D-05 DEPred=-1.06D-04 R= 8.93D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.1267D+00 3.3614D-01 Trust test= 8.93D-01 RLast= 1.12D-01 DXMaxT set to 6.70D-01 ITU= 1 1 1 0 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00335 0.01142 0.01183 0.01373 0.01645 Eigenvalues --- 0.01831 0.02041 0.02150 0.02342 0.02506 Eigenvalues --- 0.02581 0.03426 0.03974 0.04565 0.04857 Eigenvalues --- 0.05073 0.05546 0.05757 0.07112 0.07579 Eigenvalues --- 0.08679 0.09839 0.11843 0.14260 0.14767 Eigenvalues --- 0.15170 0.15637 0.15733 0.17773 0.19961 Eigenvalues --- 0.21897 0.22927 0.23926 0.24915 0.25006 Eigenvalues --- 0.25642 0.27322 0.30156 0.30924 0.31116 Eigenvalues --- 0.31189 0.31316 0.32449 0.33269 0.33520 Eigenvalues --- 0.33625 0.33734 0.33923 0.34807 0.35727 Eigenvalues --- 0.38910 0.42156 0.42972 0.46292 0.48581 Eigenvalues --- 0.52057 0.56951 0.66882 0.97069 1.04698 Eigenvalues --- 1.770761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-2.69289216D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89964 0.09416 0.00620 Iteration 1 RMS(Cart)= 0.00469765 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81368 0.00013 -0.00006 0.00139 0.00133 2.81501 R2 2.87852 -0.00072 -0.00022 -0.00090 -0.00112 2.87740 R3 2.12949 -0.00017 -0.00001 -0.00050 -0.00051 2.12898 R4 2.12172 -0.00025 0.00009 -0.00085 -0.00076 2.12096 R5 2.60877 -0.00048 -0.00005 0.00025 0.00020 2.60897 R6 2.08447 -0.00037 0.00003 -0.00096 -0.00093 2.08353 R7 4.15740 0.01159 0.00000 0.00000 0.00000 4.15740 R8 2.66585 -0.00049 0.00007 -0.00153 -0.00147 2.66439 R9 2.08024 -0.00003 -0.00012 0.00030 0.00017 2.08041 R10 2.60777 0.00003 -0.00013 0.00042 0.00029 2.60806 R11 2.08058 -0.00012 -0.00005 -0.00037 -0.00042 2.08016 R12 2.81419 -0.00019 0.00039 0.00000 0.00040 2.81458 R13 2.08361 -0.00009 0.00019 -0.00042 -0.00024 2.08337 R14 4.15740 0.01057 0.00000 0.00000 0.00000 4.15740 R15 2.11838 0.00089 0.00015 0.00123 0.00137 2.11976 R16 2.12856 0.00008 -0.00020 0.00054 0.00034 2.12890 R17 4.17002 0.00074 -0.00524 -0.00718 -0.01243 4.15760 R18 2.63352 0.00097 -0.00007 0.00148 0.00140 2.63493 R19 2.06437 -0.00023 0.00002 -0.00031 -0.00029 2.06408 R20 2.81744 0.00023 0.00006 0.00047 0.00053 2.81797 R21 2.06295 0.00078 -0.00015 0.00097 0.00081 2.06376 R22 2.81724 0.00020 -0.00007 -0.00012 -0.00019 2.81705 R23 2.30514 0.00088 0.00011 0.00020 0.00030 2.30544 R24 2.66212 0.00054 -0.00002 0.00089 0.00087 2.66299 R25 2.30538 0.00057 0.00006 0.00007 0.00012 2.30550 R26 2.66275 0.00048 0.00003 0.00052 0.00055 2.66330 A1 1.98748 -0.00023 0.00002 -0.00095 -0.00092 1.98656 A2 1.87042 0.00009 0.00002 0.00094 0.00096 1.87138 A3 1.92408 0.00013 0.00002 0.00005 0.00007 1.92416 A4 1.89993 0.00025 -0.00022 0.00227 0.00206 1.90198 A5 1.91992 -0.00013 -0.00003 -0.00129 -0.00133 1.91860 A6 1.85662 -0.00010 0.00019 -0.00092 -0.00073 1.85589 A7 2.10956 0.00003 0.00007 -0.00061 -0.00056 2.10900 A8 2.02701 -0.00014 0.00014 -0.00126 -0.00112 2.02590 A9 2.09826 0.00006 -0.00013 0.00048 0.00035 2.09860 A10 2.06803 0.00013 -0.00023 -0.00031 -0.00054 2.06750 A11 2.11216 0.00007 -0.00017 0.00111 0.00094 2.11311 A12 2.08928 -0.00021 0.00039 -0.00097 -0.00058 2.08870 A13 2.06730 -0.00018 -0.00009 -0.00087 -0.00097 2.06634 A14 2.08899 -0.00008 0.00026 -0.00046 -0.00020 2.08880 A15 2.11266 0.00024 -0.00026 0.00153 0.00128 2.11394 A16 2.10521 -0.00004 0.00041 0.00122 0.00162 2.10684 A17 2.09866 0.00030 -0.00036 0.00107 0.00071 2.09937 A18 2.02883 -0.00020 0.00018 -0.00230 -0.00212 2.02671 A19 1.98581 0.00021 -0.00027 -0.00036 -0.00063 1.98517 A20 1.92254 -0.00093 0.00107 -0.00275 -0.00167 1.92087 A21 1.90166 0.00011 -0.00026 0.00108 0.00082 1.90248 A22 1.92038 0.00076 -0.00121 0.00317 0.00195 1.92233 A23 1.87363 -0.00039 0.00072 -0.00299 -0.00227 1.87137 A24 1.85445 0.00026 -0.00004 0.00202 0.00198 1.85644 A25 1.73740 0.00181 0.00169 0.00115 0.00284 1.74024 A26 2.22711 -0.00023 -0.00015 -0.00245 -0.00260 2.22451 A27 1.87122 0.00018 -0.00005 -0.00034 -0.00038 1.87084 A28 2.10764 -0.00002 -0.00024 0.00098 0.00073 2.10837 A29 2.22360 0.00059 -0.00040 -0.00041 -0.00081 2.22278 A30 1.87166 -0.00009 0.00004 0.00077 0.00082 1.87248 A31 2.10886 -0.00043 0.00087 0.00019 0.00105 2.10991 A32 1.86807 0.00238 0.00047 0.00237 0.00283 1.87091 A33 2.35167 0.00021 -0.00003 0.00068 0.00065 2.35232 A34 1.90046 -0.00030 0.00003 -0.00056 -0.00052 1.89994 A35 2.03086 0.00009 0.00001 -0.00005 -0.00004 2.03082 A36 2.35307 -0.00004 -0.00004 0.00029 0.00026 2.35332 A37 1.90009 -0.00011 0.00003 -0.00087 -0.00084 1.89925 A38 2.03000 0.00015 -0.00004 0.00056 0.00054 2.03053 A39 1.88130 0.00032 -0.00006 0.00102 0.00095 1.88225 D1 -0.49653 -0.00034 -0.00154 -0.00682 -0.00836 -0.50489 D2 2.97347 -0.00018 -0.00176 -0.00233 -0.00409 2.96937 D3 1.60559 -0.00010 -0.00179 -0.00390 -0.00568 1.59991 D4 -1.20760 0.00006 -0.00200 0.00059 -0.00141 -1.20901 D5 -2.66404 -0.00011 -0.00153 -0.00444 -0.00598 -2.67001 D6 0.80596 0.00006 -0.00175 0.00004 -0.00171 0.80425 D7 -0.02752 0.00033 0.00183 0.00597 0.00779 -0.01973 D8 -2.19318 -0.00010 0.00280 0.00420 0.00700 -2.18618 D9 2.06218 0.00005 0.00239 0.00269 0.00508 2.06726 D10 -2.11300 0.00018 0.00193 0.00380 0.00573 -2.10727 D11 2.00453 -0.00025 0.00290 0.00203 0.00493 2.00946 D12 -0.02330 -0.00010 0.00250 0.00052 0.00301 -0.02028 D13 2.14223 0.00023 0.00184 0.00433 0.00617 2.14840 D14 -0.02344 -0.00020 0.00282 0.00256 0.00537 -0.01806 D15 -2.05126 -0.00005 0.00241 0.00105 0.00346 -2.04781 D16 0.53739 0.00012 0.00037 0.00379 0.00416 0.54155 D17 -2.78188 0.00009 0.00034 0.00264 0.00298 -2.77890 D18 -2.94591 -0.00009 0.00064 -0.00121 -0.00057 -2.94647 D19 0.01801 -0.00012 0.00062 -0.00236 -0.00175 0.01627 D20 -0.00571 0.00013 0.00037 -0.00003 0.00034 -0.00537 D21 2.95739 0.00003 -0.00021 0.00142 0.00121 2.95860 D22 -2.97202 0.00013 0.00045 0.00090 0.00134 -2.97068 D23 -0.00893 0.00003 -0.00013 0.00235 0.00222 -0.00671 D24 -0.54375 -0.00006 0.00004 -0.00083 -0.00079 -0.54454 D25 2.94637 -0.00020 -0.00076 -0.00032 -0.00108 2.94528 D26 2.77886 0.00008 0.00057 -0.00208 -0.00152 2.77735 D27 -0.01421 -0.00006 -0.00023 -0.00158 -0.00181 -0.01602 D28 0.53813 -0.00016 -0.00120 -0.00242 -0.00362 0.53451 D29 2.70496 -0.00064 -0.00093 -0.00385 -0.00478 2.70018 D30 -1.56737 -0.00017 -0.00121 -0.00147 -0.00268 -1.57004 D31 -2.93863 0.00007 -0.00054 -0.00229 -0.00283 -2.94146 D32 -0.77180 -0.00041 -0.00027 -0.00372 -0.00399 -0.77580 D33 1.23906 0.00007 -0.00055 -0.00134 -0.00189 1.23717 D34 1.59077 0.00006 0.00001 0.00350 0.00352 1.59429 D35 -0.61226 -0.00009 0.00046 0.00366 0.00414 -0.60812 D36 -2.63523 -0.00015 0.00024 0.00449 0.00474 -2.63049 D37 -0.36360 0.00114 -0.00058 -0.00037 -0.00094 -0.36455 D38 -0.00263 0.00017 -0.00103 -0.00288 -0.00391 -0.00654 D39 2.71803 0.00021 0.00049 -0.00139 -0.00089 2.71714 D40 -2.72751 0.00034 0.00013 0.00139 0.00152 -2.72599 D41 -0.00685 0.00038 0.00166 0.00288 0.00454 -0.00232 D42 3.12085 0.00001 0.00090 0.00179 0.00269 3.12354 D43 0.00235 -0.00029 -0.00118 -0.00238 -0.00356 -0.00121 D44 0.36167 0.00024 0.00194 0.00667 0.00861 0.37029 D45 -2.75683 -0.00007 -0.00014 0.00250 0.00236 -2.75447 D46 -1.22571 0.00071 0.00124 -0.00030 0.00093 -1.22478 D47 2.38767 0.00055 -0.00024 -0.00207 -0.00232 2.38535 D48 -3.12310 0.00002 0.00124 -0.00023 0.00101 -3.12208 D49 0.00924 -0.00036 -0.00162 -0.00250 -0.00412 0.00512 D50 -0.36915 0.00034 0.00231 0.00096 0.00326 -0.36589 D51 2.76319 -0.00003 -0.00056 -0.00131 -0.00187 2.76132 D52 0.00347 0.00007 0.00016 0.00080 0.00095 0.00442 D53 -3.11982 -0.00018 -0.00149 -0.00252 -0.00401 -3.12383 D54 -0.00770 0.00017 0.00087 0.00099 0.00185 -0.00585 D55 3.12657 -0.00013 -0.00140 -0.00081 -0.00221 3.12436 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.014792 0.001800 NO RMS Displacement 0.004700 0.001200 NO Predicted change in Energy=-1.782898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424244 -0.557727 -1.231008 2 6 0 -1.008061 -0.435807 -1.621731 3 6 0 -1.970963 -1.235880 -1.039686 4 6 0 -1.779799 -1.656184 0.292497 5 6 0 -0.635307 -1.253018 0.950028 6 6 0 0.632874 -1.028801 0.201832 7 1 0 -1.206755 0.059755 -2.586393 8 1 0 0.899620 -1.299339 -1.933340 9 1 0 0.955743 0.417216 -1.394379 10 1 0 -2.604554 -2.144821 0.833533 11 1 0 -0.537119 -1.402690 2.037873 12 1 0 1.284229 -0.301983 0.754773 13 1 0 1.189934 -2.007913 0.188660 14 1 0 -2.941632 -1.405340 -1.530686 15 6 0 -1.371650 1.298570 -0.317992 16 6 0 -1.163934 0.882025 0.996366 17 1 0 -0.671249 1.832341 -0.964185 18 1 0 -0.262922 1.014833 1.599036 19 6 0 -2.844088 1.436879 -0.509022 20 6 0 -2.503385 0.759487 1.639096 21 8 0 -2.898586 0.456382 2.752823 22 8 0 -3.562289 1.777413 -1.434546 23 8 0 -3.493365 1.098838 0.695133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489639 0.000000 3 C 2.496700 1.380606 0.000000 4 C 2.895770 2.397743 1.409933 0.000000 5 C 2.522499 2.724101 2.396505 1.380127 0.000000 6 C 1.522652 2.523825 2.892096 2.494558 1.489414 7 H 2.208734 1.102558 2.157541 3.400122 3.815259 8 H 1.126606 2.117080 3.007140 3.501567 3.266797 9 H 1.122362 2.153106 3.379962 3.824622 3.288977 10 H 3.994348 3.390847 2.176364 1.100776 2.164906 11 H 3.510523 3.814361 3.399280 2.157510 1.102474 12 H 2.179061 3.304584 3.832561 3.381690 2.151096 13 H 2.169050 3.252724 3.477950 2.992291 2.116850 14 H 3.483874 2.164944 1.100907 2.176414 3.390617 15 C 2.739465 2.200000 2.702491 3.044644 2.942903 16 C 3.091341 2.935202 3.046690 2.705037 2.200000 17 H 2.642674 2.385437 3.333007 3.870135 3.631108 18 H 3.309727 3.610115 3.866002 3.338008 2.388102 19 C 3.896371 2.848872 2.861396 3.367816 3.774001 20 C 4.306223 3.781232 3.382430 2.858737 2.831025 21 O 5.285880 4.848382 4.255274 3.430426 3.360736 22 O 4.624581 3.384888 3.430476 4.236690 4.841170 23 O 4.669249 3.728235 3.283019 3.269339 3.710080 6 7 8 9 10 6 C 0.000000 7 H 3.513316 0.000000 8 H 2.168711 2.590449 0.000000 9 H 2.177866 2.495010 1.800053 0.000000 10 H 3.482167 4.302312 4.544189 4.919690 0.000000 11 H 2.209010 4.896018 4.224386 4.161857 2.505091 12 H 1.121727 4.183210 2.892852 2.289979 4.304055 13 H 1.126565 4.209547 2.255935 2.905531 3.851330 14 H 3.990050 2.504160 3.863752 4.304629 2.499997 15 C 3.115283 2.589884 3.810137 2.711486 3.834450 16 C 2.740631 3.676155 4.195209 3.228737 3.356143 17 H 3.353576 2.461785 3.635149 2.198807 4.773603 18 H 2.632692 4.395545 4.380020 3.286765 4.006576 19 C 4.321360 2.982079 4.850867 4.032652 3.832546 20 C 3.885849 4.475000 5.346167 4.613533 3.015655 21 O 4.602666 5.614876 6.282439 5.661861 3.245980 22 O 5.305843 3.134588 5.442777 4.718513 4.630914 23 O 4.668623 4.132395 5.653179 4.962382 3.366076 11 12 13 14 15 11 H 0.000000 12 H 2.484998 0.000000 13 H 2.601653 1.799881 0.000000 14 H 4.303058 4.929364 4.515427 0.000000 15 C 3.680129 3.281202 4.213222 3.353596 0.000000 16 C 2.587964 2.730155 3.813768 3.844247 1.394342 17 H 4.415402 3.366609 4.420476 3.994764 1.092263 18 H 2.472282 2.200105 3.638261 4.777854 2.232662 19 C 4.457794 4.654441 5.350391 3.021840 1.491206 20 C 2.949616 4.031720 4.837651 3.863425 2.324140 21 O 3.089309 4.697155 5.418826 4.670793 3.531390 22 O 5.596642 5.710144 6.288650 3.244129 2.504972 23 O 4.098778 4.979083 5.642846 3.395525 2.359659 16 17 18 19 20 16 C 0.000000 17 H 2.233741 0.000000 18 H 1.092096 2.721242 0.000000 19 C 2.323138 2.254948 3.359234 0.000000 20 C 1.490720 3.359287 2.255323 2.278014 0.000000 21 O 2.505061 4.546476 2.930839 3.406461 1.220018 22 O 3.530320 2.929568 4.546425 1.219988 3.406571 23 O 2.358813 3.354952 3.355572 1.409192 1.409356 21 22 23 21 O 0.000000 22 O 4.440685 0.000000 23 O 2.236202 2.236235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400502 -0.755545 -0.515272 2 6 0 1.317612 -1.367118 0.304699 3 6 0 0.822396 -0.719871 1.419107 4 6 0 0.814598 0.690005 1.429150 5 6 0 1.308639 1.356881 0.326449 6 6 0 2.404796 0.766913 -0.491312 7 1 0 1.172143 -2.453234 0.182937 8 1 0 3.380900 -1.131121 -0.106613 9 1 0 2.339214 -1.121285 -1.574599 10 1 0 0.271602 1.226414 2.222326 11 1 0 1.151750 2.442624 0.216920 12 1 0 2.364767 1.168260 -1.538016 13 1 0 3.378452 1.124137 -0.051386 14 1 0 0.290645 -1.273471 2.208261 15 6 0 -0.286651 -0.700821 -1.045261 16 6 0 -0.278256 0.693496 -1.045296 17 1 0 0.164270 -1.367812 -1.783389 18 1 0 0.186004 1.353342 -1.781324 19 6 0 -1.467986 -1.134438 -0.245186 20 6 0 -1.455138 1.143538 -0.248641 21 8 0 -1.925737 2.227914 0.053204 22 8 0 -1.950753 -2.212697 0.059222 23 8 0 -2.146362 0.009022 0.221857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575272 0.8624699 0.6528176 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 468.9771543148 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) = -0.523747355560E-01 A.U. after 13 cycles Convg = 0.3446D-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 -0.000023161 -0.000217886 0.000047413 2 6 0.001600902 -0.008810340 -0.006469820 3 6 0.000278013 0.000291539 -0.000456444 4 6 0.000126877 0.000076831 -0.000024627 5 6 0.002828123 -0.010843219 0.000123917 6 6 -0.000477582 -0.000166420 -0.000218971 7 1 0.000074227 -0.000026425 0.000014904 8 1 -0.000049939 0.000065445 0.000026854 9 1 -0.000029195 0.000078332 -0.000060486 10 1 -0.000015032 -0.000013796 -0.000005184 11 1 0.000051648 -0.000063083 0.000043073 12 1 0.000346520 0.000335252 0.000003394 13 1 -0.000024112 0.000031379 0.000040835 14 1 0.000029086 0.000093011 0.000071294 15 6 -0.002178806 0.008609860 0.006411033 16 6 -0.002779620 0.010744472 0.000710977 17 1 0.000048020 -0.000227286 0.000013692 18 1 0.000069772 -0.000102600 -0.000028977 19 6 0.000393139 -0.000029602 0.000112905 20 6 0.000154870 -0.000000987 -0.000458864 21 8 -0.000092501 -0.000003604 0.000304422 22 8 -0.000240253 0.000087272 -0.000207939 23 8 -0.000090996 0.000091854 0.000006598 ------------------------------------------------------------------- Cartesian Forces: Max 0.010843219 RMS 0.002673046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011025125 RMS 0.001407717 Search for a local minimum. Step number 18 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -1.90D-05 DEPred=-1.78D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 3.23D-02 DXNew= 1.1267D+00 9.7031D-02 Trust test= 1.06D+00 RLast= 3.23D-02 DXMaxT set to 6.70D-01 ITU= 1 1 1 1 0 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00339 0.01149 0.01183 0.01407 0.01627 Eigenvalues --- 0.01791 0.02052 0.02138 0.02338 0.02535 Eigenvalues --- 0.02620 0.03410 0.04119 0.04575 0.04856 Eigenvalues --- 0.05142 0.05640 0.05792 0.07088 0.07901 Eigenvalues --- 0.08846 0.09844 0.11786 0.13865 0.14501 Eigenvalues --- 0.15085 0.15689 0.15726 0.17727 0.20029 Eigenvalues --- 0.22200 0.23965 0.24384 0.24941 0.24957 Eigenvalues --- 0.25624 0.27318 0.30407 0.30858 0.31167 Eigenvalues --- 0.31263 0.31514 0.32470 0.33256 0.33591 Eigenvalues --- 0.33729 0.33757 0.33930 0.34814 0.37600 Eigenvalues --- 0.39002 0.42120 0.43004 0.47114 0.50700 Eigenvalues --- 0.52421 0.56125 0.64950 0.97069 1.03323 Eigenvalues --- 1.574771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.08030593D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07585 -0.06310 -0.01359 0.00083 Iteration 1 RMS(Cart)= 0.00166622 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81501 -0.00021 0.00011 -0.00036 -0.00026 2.81475 R2 2.87740 -0.00002 -0.00006 -0.00005 -0.00011 2.87729 R3 2.12898 -0.00008 -0.00004 -0.00024 -0.00028 2.12870 R4 2.12096 0.00006 -0.00007 0.00022 0.00015 2.12111 R5 2.60897 -0.00041 0.00002 -0.00070 -0.00067 2.60829 R6 2.08353 -0.00004 -0.00008 -0.00013 -0.00021 2.08333 R7 4.15740 0.01103 0.00000 0.00000 0.00000 4.15740 R8 2.66439 0.00033 -0.00011 0.00058 0.00047 2.66486 R9 2.08041 -0.00007 0.00003 -0.00007 -0.00004 2.08037 R10 2.60806 0.00003 0.00004 -0.00017 -0.00013 2.60793 R11 2.08016 0.00001 -0.00003 -0.00004 -0.00006 2.08010 R12 2.81458 -0.00024 -0.00001 -0.00052 -0.00053 2.81405 R13 2.08337 0.00006 -0.00004 0.00002 -0.00002 2.08335 R14 4.15740 0.01034 0.00000 0.00000 0.00000 4.15740 R15 2.11976 0.00052 0.00009 0.00014 0.00023 2.11999 R16 2.12890 -0.00004 0.00005 0.00003 0.00007 2.12897 R17 4.15760 0.00059 -0.00040 -0.00476 -0.00516 4.15244 R18 2.63493 0.00012 0.00011 0.00012 0.00023 2.63516 R19 2.06408 -0.00009 -0.00003 -0.00016 -0.00018 2.06390 R20 2.81797 -0.00013 0.00003 -0.00027 -0.00024 2.81773 R21 2.06376 0.00025 0.00008 0.00060 0.00068 2.06444 R22 2.81705 -0.00006 -0.00001 -0.00014 -0.00015 2.81690 R23 2.30544 0.00032 0.00001 0.00018 0.00019 2.30563 R24 2.66299 0.00002 0.00007 0.00002 0.00009 2.66308 R25 2.30550 0.00031 0.00000 0.00020 0.00020 2.30570 R26 2.66330 0.00009 0.00004 0.00006 0.00010 2.66339 A1 1.98656 0.00005 -0.00007 0.00011 0.00003 1.98659 A2 1.87138 -0.00007 0.00007 0.00001 0.00008 1.87145 A3 1.92416 -0.00004 0.00000 -0.00075 -0.00074 1.92341 A4 1.90198 0.00006 0.00018 0.00039 0.00057 1.90256 A5 1.91860 -0.00001 -0.00010 0.00033 0.00023 1.91883 A6 1.85589 0.00000 -0.00008 -0.00009 -0.00017 1.85572 A7 2.10900 -0.00016 -0.00006 -0.00031 -0.00037 2.10863 A8 2.02590 0.00003 -0.00010 -0.00041 -0.00051 2.02538 A9 2.09860 0.00011 0.00004 0.00071 0.00076 2.09936 A10 2.06750 0.00013 -0.00001 0.00032 0.00031 2.06781 A11 2.11311 -0.00006 0.00009 0.00012 0.00021 2.11331 A12 2.08870 -0.00007 -0.00009 -0.00060 -0.00068 2.08801 A13 2.06634 0.00005 -0.00006 0.00026 0.00019 2.06653 A14 2.08880 -0.00003 -0.00004 -0.00032 -0.00036 2.08843 A15 2.11394 -0.00002 0.00013 0.00022 0.00035 2.11429 A16 2.10684 -0.00033 0.00007 -0.00060 -0.00053 2.10630 A17 2.09937 0.00025 0.00010 0.00075 0.00086 2.10023 A18 2.02671 0.00011 -0.00018 -0.00044 -0.00063 2.02608 A19 1.98517 0.00025 -0.00001 0.00063 0.00062 1.98579 A20 1.92087 -0.00048 -0.00026 -0.00038 -0.00064 1.92023 A21 1.90248 0.00008 0.00009 0.00058 0.00066 1.90314 A22 1.92233 0.00040 0.00030 -0.00086 -0.00056 1.92178 A23 1.87137 -0.00031 -0.00026 -0.00029 -0.00056 1.87081 A24 1.85644 0.00004 0.00016 0.00033 0.00049 1.85693 A25 1.74024 0.00176 0.00003 0.00060 0.00062 1.74086 A26 2.22451 -0.00013 -0.00019 -0.00078 -0.00097 2.22354 A27 1.87084 0.00014 -0.00002 0.00029 0.00027 1.87111 A28 2.10837 0.00001 0.00009 0.00061 0.00070 2.10907 A29 2.22278 0.00016 -0.00001 0.00032 0.00030 2.22309 A30 1.87248 -0.00014 0.00005 -0.00032 -0.00027 1.87220 A31 2.10991 0.00000 -0.00003 -0.00004 -0.00008 2.10983 A32 1.87091 0.00136 0.00016 0.00107 0.00124 1.87214 A33 2.35232 0.00010 0.00005 0.00040 0.00045 2.35277 A34 1.89994 -0.00006 -0.00005 -0.00009 -0.00014 1.89980 A35 2.03082 -0.00004 0.00000 -0.00031 -0.00032 2.03051 A36 2.35332 -0.00004 0.00002 -0.00011 -0.00008 2.35324 A37 1.89925 0.00006 -0.00006 0.00022 0.00016 1.89941 A38 2.03053 -0.00003 0.00004 -0.00013 -0.00009 2.03044 A39 1.88225 -0.00001 0.00008 -0.00010 -0.00002 1.88224 D1 -0.50489 -0.00011 -0.00049 0.00052 0.00003 -0.50486 D2 2.96937 -0.00006 -0.00012 0.00041 0.00028 2.96966 D3 1.59991 -0.00005 -0.00025 0.00108 0.00082 1.60073 D4 -1.20901 0.00000 0.00011 0.00097 0.00108 -1.20794 D5 -2.67001 -0.00010 -0.00031 0.00059 0.00028 -2.66973 D6 0.80425 -0.00005 0.00006 0.00048 0.00054 0.80479 D7 -0.01973 0.00014 0.00041 -0.00024 0.00017 -0.01955 D8 -2.18618 -0.00020 0.00023 0.00071 0.00095 -2.18524 D9 2.06726 -0.00003 0.00013 0.00020 0.00033 2.06759 D10 -2.10727 0.00015 0.00024 -0.00059 -0.00035 -2.10762 D11 2.00946 -0.00019 0.00006 0.00036 0.00042 2.00988 D12 -0.02028 -0.00002 -0.00004 -0.00015 -0.00019 -0.02047 D13 2.14840 0.00012 0.00029 -0.00089 -0.00061 2.14779 D14 -0.01806 -0.00022 0.00010 0.00006 0.00017 -0.01790 D15 -2.04781 -0.00005 0.00000 -0.00045 -0.00045 -2.04825 D16 0.54155 -0.00004 0.00028 -0.00020 0.00008 0.54162 D17 -2.77890 0.00000 0.00021 -0.00127 -0.00107 -2.77996 D18 -2.94647 -0.00011 -0.00012 -0.00031 -0.00044 -2.94691 D19 0.01627 -0.00007 -0.00020 -0.00138 -0.00158 0.01469 D20 -0.00537 0.00012 -0.00001 -0.00040 -0.00041 -0.00578 D21 2.95860 0.00007 0.00013 0.00061 0.00074 2.95934 D22 -2.97068 0.00007 0.00005 0.00058 0.00062 -2.97006 D23 -0.00671 0.00002 0.00019 0.00159 0.00178 -0.00493 D24 -0.54454 0.00003 -0.00007 0.00087 0.00080 -0.54374 D25 2.94528 -0.00007 0.00000 0.00192 0.00193 2.94721 D26 2.77735 0.00009 -0.00019 -0.00010 -0.00030 2.77705 D27 -0.01602 -0.00002 -0.00012 0.00095 0.00083 -0.01518 D28 0.53451 -0.00016 -0.00016 -0.00049 -0.00064 0.53387 D29 2.70018 -0.00030 -0.00028 -0.00118 -0.00146 2.69872 D30 -1.57004 -0.00021 -0.00007 -0.00140 -0.00148 -1.57152 D31 -2.94146 -0.00003 -0.00017 -0.00127 -0.00144 -2.94291 D32 -0.77580 -0.00016 -0.00030 -0.00197 -0.00226 -0.77806 D33 1.23717 -0.00008 -0.00009 -0.00218 -0.00228 1.23489 D34 1.59429 -0.00031 0.00027 0.00052 0.00079 1.59507 D35 -0.60812 -0.00058 0.00026 0.00059 0.00085 -0.60727 D36 -2.63049 -0.00044 0.00033 0.00119 0.00152 -2.62897 D37 -0.36455 0.00008 0.00001 -0.00200 -0.00200 -0.36654 D38 -0.00654 0.00012 -0.00018 0.00144 0.00126 -0.00528 D39 2.71714 0.00015 -0.00018 0.00127 0.00109 2.71823 D40 -2.72599 0.00005 0.00011 0.00091 0.00102 -2.72497 D41 -0.00232 0.00008 0.00011 0.00075 0.00085 -0.00146 D42 3.12354 -0.00001 0.00003 -0.00017 -0.00014 3.12340 D43 -0.00121 -0.00004 -0.00008 -0.00031 -0.00038 -0.00159 D44 0.37029 -0.00003 0.00037 -0.00026 0.00011 0.37040 D45 -2.75447 -0.00006 0.00026 -0.00039 -0.00013 -2.75460 D46 -1.22478 0.00066 -0.00011 0.00231 0.00220 -1.22257 D47 2.38535 0.00064 -0.00013 0.00254 0.00241 2.38776 D48 -3.12208 0.00001 -0.00008 0.00055 0.00046 -3.12162 D49 0.00512 -0.00010 -0.00010 -0.00096 -0.00106 0.00407 D50 -0.36589 0.00010 -0.00008 0.00051 0.00043 -0.36546 D51 2.76132 -0.00002 -0.00010 -0.00100 -0.00110 2.76022 D52 0.00442 -0.00002 0.00002 -0.00030 -0.00028 0.00414 D53 -3.12383 -0.00005 -0.00007 -0.00041 -0.00048 -3.12431 D54 -0.00585 0.00008 0.00005 0.00076 0.00081 -0.00504 D55 3.12436 -0.00002 0.00004 -0.00043 -0.00040 3.12396 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.007113 0.001800 NO RMS Displacement 0.001666 0.001200 NO Predicted change in Energy=-2.746877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424270 -0.557817 -1.231104 2 6 0 -1.007869 -0.436512 -1.622109 3 6 0 -1.969979 -1.236895 -1.040027 4 6 0 -1.778878 -1.657046 0.292479 5 6 0 -0.634687 -1.253718 0.950290 6 6 0 0.632821 -1.028637 0.201772 7 1 0 -1.205965 0.058648 -2.586976 8 1 0 0.900301 -1.298572 -1.933659 9 1 0 0.954688 0.417803 -1.394505 10 1 0 -2.603473 -2.146695 0.832778 11 1 0 -0.535190 -1.404573 2.037841 12 1 0 1.283090 -0.300508 0.754510 13 1 0 1.190585 -2.007406 0.189564 14 1 0 -2.940982 -1.406404 -1.530300 15 6 0 -1.372688 1.297574 -0.318325 16 6 0 -1.164908 0.880940 0.996125 17 1 0 -0.670845 1.829342 -0.964442 18 1 0 -0.263315 1.012585 1.598830 19 6 0 -2.844768 1.439218 -0.508675 20 6 0 -2.504324 0.760563 1.639152 21 8 0 -2.899647 0.458626 2.753271 22 8 0 -3.563125 1.781177 -1.433684 23 8 0 -3.494125 1.102542 0.695874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489504 0.000000 3 C 2.496013 1.380249 0.000000 4 C 2.895422 2.397875 1.410184 0.000000 5 C 2.522726 2.724762 2.396800 1.380059 0.000000 6 C 1.522596 2.523691 2.891366 2.493875 1.489132 7 H 2.208186 1.102449 2.157591 3.400455 3.815876 8 H 1.126458 2.116914 3.006807 3.501741 3.267317 9 H 1.122443 2.152508 3.378958 3.824042 3.289097 10 H 3.993916 3.390744 2.176339 1.100743 2.165026 11 H 3.510493 3.815207 3.400002 2.157960 1.102463 12 H 2.178633 3.303833 3.831402 3.380727 2.150536 13 H 2.169526 3.253163 3.477750 2.991832 2.116215 14 H 3.483467 2.164728 1.100885 2.176196 3.390522 15 C 2.739470 2.200000 2.702063 3.044314 2.943317 16 C 3.091287 2.935216 3.046191 2.704339 2.200000 17 H 2.639869 2.383318 3.330956 3.868137 3.629430 18 H 3.308694 3.609528 3.864768 3.336228 2.386346 19 C 3.898289 2.851718 2.865166 3.371175 3.776896 20 C 4.307338 3.782617 3.384283 2.860880 2.833267 21 O 5.287421 4.850160 4.257721 3.433321 3.363467 22 O 4.627229 3.388654 3.435381 4.240820 4.844550 23 O 4.671601 3.731381 3.287757 3.274160 3.713903 6 7 8 9 10 6 C 0.000000 7 H 3.512895 0.000000 8 H 2.168980 2.589445 0.000000 9 H 2.178047 2.493872 1.799886 0.000000 10 H 3.481640 4.302474 4.544108 4.919141 0.000000 11 H 2.208332 4.896927 4.224297 4.161946 2.506136 12 H 1.121848 4.182095 2.892908 2.289560 4.303476 13 H 1.126605 4.209656 2.257163 2.906297 3.850714 14 H 3.989342 2.504641 3.863908 4.303768 2.499216 15 C 3.115096 2.590273 3.809955 2.710874 3.834431 16 C 2.740313 3.676474 4.195116 3.228358 3.355999 17 H 3.350767 2.460554 3.632042 2.195393 4.772202 18 H 2.630859 4.395402 4.378804 3.285932 4.005525 19 C 4.323039 2.985127 4.853001 4.032846 3.836208 20 C 3.887027 4.476447 5.347569 4.613602 3.018646 21 O 4.604392 5.616652 6.284478 5.662298 3.250187 22 O 5.308082 3.139011 5.445824 4.719211 4.635295 23 O 4.670947 4.135516 5.656039 4.962911 3.371876 11 12 13 14 15 11 H 0.000000 12 H 2.484360 0.000000 13 H 2.599584 1.800340 0.000000 14 H 4.303426 4.928098 4.515417 0.000000 15 C 3.681647 3.279938 4.213219 3.352600 0.000000 16 C 2.589458 2.728900 3.813323 3.843072 1.394465 17 H 4.414784 3.362873 4.417837 3.992965 1.092166 18 H 2.471700 2.197375 3.635960 4.776282 2.233251 19 C 4.461619 4.654191 5.352647 3.024986 1.491079 20 C 2.953686 4.031497 4.838938 3.864175 2.323940 21 O 3.094189 4.697512 5.420693 4.672155 3.531309 22 O 5.600793 5.710289 6.291745 3.249164 2.505177 23 O 4.103876 4.979334 5.645763 3.399504 2.359477 16 17 18 19 20 16 C 0.000000 17 H 2.233245 0.000000 18 H 1.092453 2.720944 0.000000 19 C 2.323365 2.255185 3.359686 0.000000 20 C 1.490641 3.358963 2.255496 2.278077 0.000000 21 O 2.505041 4.546186 2.930845 3.406592 1.220126 22 O 3.530700 2.930493 4.547045 1.220088 3.406616 23 O 2.358921 3.354966 3.355824 1.409239 1.409407 21 22 23 21 O 0.000000 22 O 4.440714 0.000000 23 O 2.236273 2.236141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400395 -0.756889 -0.516365 2 6 0 1.318363 -1.367669 0.305083 3 6 0 0.825097 -0.719509 1.419383 4 6 0 0.817786 0.690625 1.428762 5 6 0 1.310924 1.357007 0.325443 6 6 0 2.405261 0.765521 -0.493146 7 1 0 1.173008 -2.453746 0.183835 8 1 0 3.381030 -1.133172 -0.109333 9 1 0 2.336914 -1.123386 -1.575387 10 1 0 0.276547 1.227235 2.222957 11 1 0 1.156256 2.443048 0.215812 12 1 0 2.363134 1.165756 -1.540324 13 1 0 3.379518 1.123335 -0.054932 14 1 0 0.293215 -1.271888 2.209274 15 6 0 -0.287407 -0.701129 -1.042962 16 6 0 -0.278242 0.693306 -1.043518 17 1 0 0.164824 -1.367755 -1.780474 18 1 0 0.186873 1.353099 -1.779585 19 6 0 -1.470080 -1.134139 -0.244775 20 6 0 -1.455526 1.143890 -0.247913 21 8 0 -1.926196 2.228624 0.052967 22 8 0 -1.954202 -2.211997 0.059302 23 8 0 -2.148446 0.009796 0.221258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576923 0.8615431 0.6521859 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 468.9105941826 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) = -0.523780696921E-01 A.U. after 12 cycles Convg = 0.7193D-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 0.000078459 -0.000101847 0.000073280 2 6 0.001711603 -0.008861797 -0.006574831 3 6 -0.000031003 0.000188767 -0.000144562 4 6 0.000101599 0.000032474 -0.000126735 5 6 0.002602243 -0.010988983 0.000031578 6 6 -0.000161175 -0.000038006 -0.000233356 7 1 -0.000005153 0.000010685 -0.000040913 8 1 -0.000006411 -0.000018597 0.000018431 9 1 0.000033872 0.000034030 -0.000018502 10 1 -0.000023826 0.000009480 0.000028032 11 1 -0.000050936 -0.000016678 0.000055042 12 1 0.000398945 0.000252449 -0.000021760 13 1 0.000012846 0.000088695 -0.000024243 14 1 0.000021278 0.000062109 0.000024855 15 6 -0.001978099 0.008644735 0.006642339 16 6 -0.002700976 0.010822124 0.000669450 17 1 0.000023303 -0.000093807 -0.000052971 18 1 -0.000142569 -0.000078476 -0.000165473 19 6 0.000206198 -0.000087250 -0.000004042 20 6 0.000010038 0.000064557 -0.000184105 21 8 -0.000026054 0.000006043 0.000072639 22 8 -0.000054084 0.000037262 -0.000048759 23 8 -0.000020097 0.000032031 0.000024608 ------------------------------------------------------------------- Cartesian Forces: Max 0.010988983 RMS 0.002693131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011125843 RMS 0.001409245 Search for a local minimum. Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -3.33D-06 DEPred=-2.75D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.1267D+00 3.0058D-02 Trust test= 1.21D+00 RLast= 1.00D-02 DXMaxT set to 6.70D-01 ITU= 1 1 1 1 1 0 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00334 0.01148 0.01187 0.01442 0.01544 Eigenvalues --- 0.01764 0.02056 0.02154 0.02346 0.02558 Eigenvalues --- 0.02645 0.03259 0.04107 0.04516 0.04806 Eigenvalues --- 0.05035 0.05786 0.05885 0.07084 0.07851 Eigenvalues --- 0.09052 0.10208 0.12201 0.13356 0.14482 Eigenvalues --- 0.15191 0.15708 0.15734 0.18238 0.19740 Eigenvalues --- 0.22209 0.22555 0.24358 0.24729 0.24963 Eigenvalues --- 0.25642 0.27333 0.30371 0.30933 0.31210 Eigenvalues --- 0.31402 0.31538 0.32335 0.33295 0.33627 Eigenvalues --- 0.33729 0.33886 0.33956 0.34886 0.37745 Eigenvalues --- 0.39842 0.41894 0.42974 0.46537 0.49280 Eigenvalues --- 0.52822 0.56852 0.68581 0.97080 1.02227 Eigenvalues --- 1.265621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.14817340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24373 -0.18615 -0.05579 -0.00690 0.00511 Iteration 1 RMS(Cart)= 0.00124708 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81475 0.00007 0.00001 0.00034 0.00034 2.81510 R2 2.87729 -0.00005 -0.00009 -0.00020 -0.00029 2.87700 R3 2.12870 0.00000 -0.00010 -0.00006 -0.00016 2.12853 R4 2.12111 0.00005 -0.00001 0.00020 0.00019 2.12130 R5 2.60829 -0.00011 -0.00015 -0.00028 -0.00043 2.60787 R6 2.08333 0.00004 -0.00011 0.00011 0.00000 2.08332 R7 4.15740 0.01113 0.00000 0.00000 0.00000 4.15740 R8 2.66486 0.00015 0.00006 0.00017 0.00023 2.66509 R9 2.08037 -0.00004 0.00000 0.00002 0.00002 2.08039 R10 2.60793 0.00003 0.00000 -0.00011 -0.00011 2.60782 R11 2.08010 0.00003 -0.00004 0.00003 -0.00001 2.08009 R12 2.81405 0.00014 -0.00009 0.00042 0.00034 2.81439 R13 2.08335 0.00005 -0.00001 0.00004 0.00003 2.08338 R14 4.15740 0.01034 0.00000 0.00000 0.00000 4.15740 R15 2.11999 0.00061 0.00015 0.00047 0.00062 2.12061 R16 2.12897 -0.00007 0.00003 -0.00008 -0.00005 2.12893 R17 4.15244 0.00062 -0.00227 -0.00010 -0.00238 4.15006 R18 2.63516 -0.00004 0.00014 0.00006 0.00020 2.63535 R19 2.06390 0.00000 -0.00007 0.00004 -0.00002 2.06387 R20 2.81773 -0.00014 -0.00004 -0.00026 -0.00030 2.81744 R21 2.06444 -0.00008 0.00021 -0.00031 -0.00010 2.06433 R22 2.81690 -0.00002 -0.00006 -0.00001 -0.00007 2.81683 R23 2.30563 0.00008 0.00007 0.00002 0.00009 2.30572 R24 2.66308 0.00001 0.00007 0.00009 0.00016 2.66324 R25 2.30570 0.00007 0.00006 0.00005 0.00011 2.30581 R26 2.66339 0.00000 0.00005 -0.00001 0.00004 2.66343 A1 1.98659 0.00001 -0.00004 0.00003 -0.00002 1.98657 A2 1.87145 -0.00003 0.00008 0.00003 0.00011 1.87157 A3 1.92341 0.00003 -0.00018 -0.00001 -0.00020 1.92322 A4 1.90256 0.00002 0.00026 0.00012 0.00038 1.90293 A5 1.91883 -0.00004 -0.00002 -0.00002 -0.00004 1.91878 A6 1.85572 0.00000 -0.00008 -0.00015 -0.00023 1.85549 A7 2.10863 -0.00005 -0.00015 0.00014 -0.00001 2.10862 A8 2.02538 0.00004 -0.00018 -0.00032 -0.00050 2.02488 A9 2.09936 0.00000 0.00021 0.00007 0.00027 2.09963 A10 2.06781 0.00007 0.00005 0.00008 0.00013 2.06794 A11 2.11331 -0.00005 0.00010 0.00020 0.00030 2.11361 A12 2.08801 -0.00001 -0.00019 -0.00020 -0.00039 2.08762 A13 2.06653 0.00004 -0.00001 0.00009 0.00008 2.06661 A14 2.08843 -0.00001 -0.00009 -0.00024 -0.00033 2.08811 A15 2.11429 -0.00004 0.00015 0.00006 0.00021 2.11450 A16 2.10630 -0.00013 -0.00005 0.00012 0.00006 2.10637 A17 2.10023 0.00006 0.00026 0.00009 0.00035 2.10058 A18 2.02608 0.00011 -0.00027 -0.00015 -0.00042 2.02567 A19 1.98579 0.00011 0.00013 0.00009 0.00021 1.98601 A20 1.92023 -0.00038 -0.00027 -0.00003 -0.00030 1.91993 A21 1.90314 0.00007 0.00019 0.00000 0.00019 1.90333 A22 1.92178 0.00048 -0.00001 0.00043 0.00042 1.92220 A23 1.87081 -0.00026 -0.00028 -0.00016 -0.00044 1.87038 A24 1.85693 -0.00003 0.00026 -0.00037 -0.00011 1.85682 A25 1.74086 0.00183 0.00038 -0.00043 -0.00005 1.74081 A26 2.22354 -0.00003 -0.00042 -0.00019 -0.00061 2.22293 A27 1.87111 0.00008 0.00006 0.00006 0.00012 1.87123 A28 2.10907 -0.00002 0.00022 0.00022 0.00044 2.10951 A29 2.22309 0.00000 0.00002 -0.00065 -0.00063 2.22246 A30 1.87220 -0.00005 -0.00004 -0.00003 -0.00007 1.87213 A31 2.10983 0.00008 0.00001 0.00054 0.00055 2.11038 A32 1.87214 0.00100 0.00049 0.00031 0.00080 1.87294 A33 2.35277 0.00002 0.00015 0.00015 0.00030 2.35307 A34 1.89980 -0.00001 -0.00007 0.00000 -0.00007 1.89973 A35 2.03051 0.00000 -0.00008 -0.00014 -0.00022 2.03028 A36 2.35324 0.00000 -0.00001 0.00003 0.00001 2.35325 A37 1.89941 0.00001 0.00000 -0.00002 -0.00002 1.89939 A38 2.03044 -0.00001 0.00001 -0.00001 0.00000 2.03044 A39 1.88224 -0.00002 0.00005 -0.00001 0.00004 1.88228 D1 -0.50486 -0.00009 -0.00061 -0.00036 -0.00097 -0.50583 D2 2.96966 -0.00005 -0.00026 0.00001 -0.00024 2.96941 D3 1.60073 -0.00007 -0.00025 -0.00017 -0.00043 1.60030 D4 -1.20794 -0.00003 0.00010 0.00020 0.00030 -1.20764 D5 -2.66973 -0.00006 -0.00040 -0.00034 -0.00074 -2.67047 D6 0.80479 -0.00003 -0.00005 0.00003 -0.00002 0.80477 D7 -0.01955 0.00018 0.00064 0.00141 0.00205 -0.01750 D8 -2.18524 -0.00024 0.00077 0.00080 0.00157 -2.18367 D9 2.06759 -0.00002 0.00049 0.00127 0.00176 2.06936 D10 -2.10762 0.00019 0.00038 0.00127 0.00165 -2.10597 D11 2.00988 -0.00023 0.00051 0.00066 0.00117 2.01105 D12 -0.02047 -0.00002 0.00024 0.00113 0.00137 -0.01911 D13 2.14779 0.00020 0.00034 0.00140 0.00174 2.14953 D14 -0.01790 -0.00022 0.00047 0.00079 0.00126 -0.01663 D15 -2.04825 -0.00001 0.00020 0.00125 0.00146 -2.04679 D16 0.54162 -0.00008 0.00030 -0.00103 -0.00073 0.54089 D17 -2.77996 -0.00001 -0.00001 -0.00056 -0.00057 -2.78053 D18 -2.94691 -0.00010 -0.00015 -0.00149 -0.00163 -2.94854 D19 0.01469 -0.00003 -0.00045 -0.00102 -0.00147 0.01322 D20 -0.00578 0.00013 -0.00004 0.00119 0.00115 -0.00463 D21 2.95934 0.00005 0.00030 0.00063 0.00093 2.96027 D22 -2.97006 0.00007 0.00023 0.00069 0.00092 -2.96914 D23 -0.00493 -0.00001 0.00057 0.00013 0.00070 -0.00423 D24 -0.54374 0.00003 0.00014 0.00003 0.00017 -0.54357 D25 2.94721 -0.00012 0.00039 -0.00013 0.00026 2.94747 D26 2.77705 0.00011 -0.00018 0.00063 0.00045 2.77750 D27 -0.01518 -0.00004 0.00007 0.00047 0.00054 -0.01465 D28 0.53387 -0.00019 -0.00045 -0.00139 -0.00184 0.53202 D29 2.69872 -0.00024 -0.00072 -0.00103 -0.00175 2.69696 D30 -1.57152 -0.00017 -0.00057 -0.00133 -0.00190 -1.57343 D31 -2.94291 -0.00005 -0.00059 -0.00119 -0.00178 -2.94469 D32 -0.77806 -0.00010 -0.00086 -0.00083 -0.00169 -0.77975 D33 1.23489 -0.00003 -0.00071 -0.00113 -0.00185 1.23304 D34 1.59507 -0.00036 0.00042 0.00134 0.00175 1.59682 D35 -0.60727 -0.00057 0.00045 0.00094 0.00139 -0.60588 D36 -2.62897 -0.00049 0.00065 0.00111 0.00175 -2.62722 D37 -0.36654 -0.00012 -0.00051 -0.00172 -0.00224 -0.36878 D38 -0.00528 0.00000 0.00007 0.00014 0.00020 -0.00507 D39 2.71823 0.00009 0.00005 -0.00007 -0.00001 2.71822 D40 -2.72497 -0.00007 0.00036 -0.00018 0.00018 -2.72479 D41 -0.00146 0.00003 0.00035 -0.00039 -0.00004 -0.00150 D42 3.12340 0.00000 -0.00010 0.00046 0.00036 3.12376 D43 -0.00159 0.00000 -0.00015 0.00016 0.00002 -0.00158 D44 0.37040 -0.00005 0.00036 0.00028 0.00063 0.37103 D45 -2.75460 -0.00006 0.00031 -0.00001 0.00029 -2.75430 D46 -1.22257 0.00055 0.00050 0.00182 0.00231 -1.22026 D47 2.38776 0.00048 0.00052 0.00222 0.00274 2.39050 D48 -3.12162 -0.00001 0.00014 0.00052 0.00066 -3.12096 D49 0.00407 -0.00004 -0.00044 0.00049 0.00004 0.00411 D50 -0.36546 0.00006 0.00013 0.00000 0.00013 -0.36533 D51 2.76022 0.00003 -0.00045 -0.00003 -0.00048 2.75974 D52 0.00414 -0.00002 -0.00013 0.00014 0.00001 0.00415 D53 -3.12431 -0.00003 -0.00017 -0.00009 -0.00026 -3.12458 D54 -0.00504 0.00004 0.00035 -0.00038 -0.00003 -0.00507 D55 3.12396 0.00001 -0.00011 -0.00041 -0.00052 3.12344 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.004273 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-1.543389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424285 -0.558327 -1.231643 2 6 0 -1.008143 -0.436665 -1.622173 3 6 0 -1.970070 -1.236666 -1.039798 4 6 0 -1.778275 -1.657680 0.292466 5 6 0 -0.634132 -1.254309 0.950212 6 6 0 0.633192 -1.027825 0.201451 7 1 0 -1.205890 0.057947 -2.587389 8 1 0 0.899842 -1.299492 -1.933948 9 1 0 0.954923 0.417114 -1.396089 10 1 0 -2.602708 -2.147893 0.832491 11 1 0 -0.533795 -1.405973 2.037589 12 1 0 1.282936 -0.298246 0.753567 13 1 0 1.192069 -2.005941 0.190223 14 1 0 -2.941599 -1.405726 -1.529203 15 6 0 -1.372829 1.296983 -0.317770 16 6 0 -1.165881 0.879952 0.996795 17 1 0 -0.669779 1.828069 -0.963115 18 1 0 -0.264137 1.011045 1.599295 19 6 0 -2.844520 1.440212 -0.508722 20 6 0 -2.505635 0.760975 1.639295 21 8 0 -2.901711 0.459887 2.753439 22 8 0 -3.562449 1.782708 -1.433927 23 8 0 -3.494707 1.104087 0.695633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489686 0.000000 3 C 2.495973 1.380023 0.000000 4 C 2.895298 2.397879 1.410307 0.000000 5 C 2.522921 2.724994 2.396911 1.380000 0.000000 6 C 1.522442 2.523699 2.891589 2.494027 1.489311 7 H 2.208011 1.102446 2.157552 3.400672 3.816222 8 H 1.126372 2.117092 3.006633 3.501075 3.267032 9 H 1.122544 2.152599 3.378981 3.824442 3.289967 10 H 3.993752 3.390621 2.176243 1.100739 2.165096 11 H 3.510598 3.815550 3.400274 2.158133 1.102478 12 H 2.178527 3.303384 3.831297 3.381077 2.151249 13 H 2.169512 3.253973 3.479059 2.992437 2.116020 14 H 3.483647 2.164710 1.100894 2.176071 3.390403 15 C 2.739883 2.200000 2.701370 3.044143 2.943221 16 C 3.092444 2.935534 3.045407 2.703827 2.200000 17 H 2.638933 2.382828 3.330051 3.867259 3.628105 18 H 3.309239 3.609331 3.863577 3.335042 2.385379 19 C 3.898956 2.852143 2.865726 3.372791 3.778194 20 C 4.308975 3.783384 3.384515 2.862322 2.835265 21 O 5.289601 4.851329 4.258509 3.435489 3.366305 22 O 4.627679 3.389031 3.436223 4.242638 4.845888 23 O 4.672955 3.732176 3.288673 3.276589 3.716145 6 7 8 9 10 6 C 0.000000 7 H 3.512657 0.000000 8 H 2.169063 2.589157 0.000000 9 H 2.177956 2.493454 1.799739 0.000000 10 H 3.481927 4.302605 4.543217 4.919610 0.000000 11 H 2.208225 4.897468 4.223714 4.162940 2.506613 12 H 1.122178 4.181281 2.893439 2.289182 4.304143 13 H 1.126579 4.210103 2.257559 2.905825 3.851362 14 H 3.989625 2.504951 3.864165 4.303876 2.498652 15 C 3.114233 2.591187 3.810348 2.712079 3.834433 16 C 2.740228 3.677454 4.196004 3.230778 3.355490 17 H 3.348146 2.461506 3.631510 2.194976 4.771655 18 H 2.629859 4.395864 4.379182 3.288037 4.004471 19 C 4.323197 2.986071 4.853606 4.033599 3.838206 20 C 3.888372 4.477548 5.348912 4.615978 3.020243 21 O 4.606677 5.617990 6.286400 5.665160 3.252686 22 O 5.308198 3.139848 5.446285 4.719421 4.637604 23 O 4.672132 4.136584 5.657203 4.964518 3.374873 11 12 13 14 15 11 H 0.000000 12 H 2.485213 0.000000 13 H 2.598331 1.800509 0.000000 14 H 4.303432 4.927904 4.517067 0.000000 15 C 3.682074 3.278050 4.212608 3.351603 0.000000 16 C 2.590027 2.728373 3.812987 3.841636 1.394570 17 H 4.413813 3.358766 4.415461 3.992374 1.092155 18 H 2.471193 2.196118 3.634312 4.774629 2.232958 19 C 4.463622 4.653118 5.353367 3.024924 1.490923 20 C 2.956764 4.032336 4.840314 3.863164 2.323931 21 O 3.098532 4.699524 5.423045 4.671524 3.531365 22 O 5.602843 5.709050 6.292627 3.249714 2.505228 23 O 4.107097 4.979534 5.647440 3.399263 2.359355 16 17 18 19 20 16 C 0.000000 17 H 2.233000 0.000000 18 H 1.092398 2.719930 0.000000 19 C 2.323424 2.255306 3.359508 0.000000 20 C 1.490604 3.358808 2.255759 2.278197 0.000000 21 O 2.505066 4.546011 2.931316 3.406759 1.220184 22 O 3.530851 2.931085 4.546951 1.220135 3.406682 23 O 2.358890 3.354968 3.355866 1.409324 1.409427 21 22 23 21 O 0.000000 22 O 4.440773 0.000000 23 O 2.236337 2.236099 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401175 -0.756917 -0.515985 2 6 0 1.318838 -1.367296 0.305690 3 6 0 0.825522 -0.718650 1.419406 4 6 0 0.819064 0.691613 1.428607 5 6 0 1.311844 1.357621 0.324976 6 6 0 2.405292 0.765368 -0.494571 7 1 0 1.174315 -2.453557 0.185115 8 1 0 3.381724 -1.132609 -0.108440 9 1 0 2.338132 -1.124686 -1.574699 10 1 0 0.278396 1.228334 2.223109 11 1 0 1.158126 2.443793 0.215165 12 1 0 2.361884 1.164147 -1.542605 13 1 0 3.379809 1.124385 -0.057990 14 1 0 0.292970 -1.270238 2.209409 15 6 0 -0.287131 -0.700750 -1.042115 16 6 0 -0.278672 0.693794 -1.042355 17 1 0 0.166172 -1.366447 -1.779791 18 1 0 0.186674 1.353406 -1.778357 19 6 0 -1.469962 -1.134667 -0.244946 20 6 0 -1.456756 1.143491 -0.247501 21 8 0 -1.928613 2.227914 0.052875 22 8 0 -1.953745 -2.212784 0.058939 23 8 0 -2.149329 0.008849 0.220917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577905 0.8610846 0.6518704 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 468.8762694900 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) = -0.523803350823E-01 A.U. after 11 cycles Convg = 0.8627D-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 -0.000039713 0.000043700 0.000027402 2 6 0.001964808 -0.008845039 -0.006673693 3 6 -0.000133593 0.000023311 -0.000005721 4 6 0.000065105 0.000088862 -0.000157659 5 6 0.002729612 -0.010962474 -0.000050138 6 6 -0.000121634 -0.000002642 -0.000062125 7 1 -0.000044586 0.000053776 -0.000016469 8 1 -0.000005948 -0.000067034 0.000006342 9 1 0.000007353 -0.000005342 -0.000007083 10 1 -0.000009459 0.000005073 0.000049183 11 1 -0.000083962 -0.000009188 0.000039251 12 1 0.000247408 0.000109556 -0.000079451 13 1 0.000039663 0.000084125 -0.000040431 14 1 0.000031849 0.000063937 0.000000115 15 6 -0.001860860 0.008655775 0.006752533 16 6 -0.002713922 0.010888931 0.000518319 17 1 0.000001181 -0.000070182 -0.000085952 18 1 -0.000144032 -0.000064211 -0.000087701 19 6 0.000048051 -0.000119243 -0.000033376 20 6 -0.000038003 0.000062452 -0.000081702 21 8 0.000014730 0.000017752 -0.000061794 22 8 0.000028461 0.000023244 0.000024713 23 8 0.000017489 0.000024862 0.000025439 ------------------------------------------------------------------- Cartesian Forces: Max 0.010962474 RMS 0.002704596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011148710 RMS 0.001410267 Search for a local minimum. Step number 20 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 18 19 20 DE= -2.27D-06 DEPred=-1.54D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 9.60D-03 DXNew= 1.1267D+00 2.8790D-02 Trust test= 1.47D+00 RLast= 9.60D-03 DXMaxT set to 6.70D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 0 0 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00309 0.01123 0.01182 0.01314 0.01639 Eigenvalues --- 0.01713 0.02074 0.02149 0.02310 0.02485 Eigenvalues --- 0.02622 0.03062 0.04065 0.04353 0.04734 Eigenvalues --- 0.04950 0.05638 0.05796 0.07125 0.07913 Eigenvalues --- 0.08854 0.10236 0.11678 0.14130 0.14717 Eigenvalues --- 0.15484 0.15698 0.15800 0.17710 0.19973 Eigenvalues --- 0.20850 0.22387 0.24427 0.24926 0.25249 Eigenvalues --- 0.25691 0.27259 0.30548 0.31035 0.31256 Eigenvalues --- 0.31344 0.31540 0.32402 0.33333 0.33633 Eigenvalues --- 0.33737 0.33787 0.34036 0.34830 0.37768 Eigenvalues --- 0.40580 0.41930 0.42996 0.45893 0.49336 Eigenvalues --- 0.53149 0.57127 0.66950 0.94649 0.97194 Eigenvalues --- 1.138621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.86379733D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27969 -1.27040 -0.09373 0.07379 0.01065 Iteration 1 RMS(Cart)= 0.00272500 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81510 -0.00004 0.00032 -0.00027 0.00005 2.81515 R2 2.87700 0.00001 -0.00030 -0.00012 -0.00043 2.87657 R3 2.12853 0.00004 -0.00017 0.00007 -0.00010 2.12843 R4 2.12130 0.00000 0.00032 -0.00019 0.00013 2.12143 R5 2.60787 0.00004 -0.00057 0.00012 -0.00045 2.60741 R6 2.08332 0.00005 0.00007 -0.00002 0.00005 2.08337 R7 4.15740 0.01115 0.00000 0.00000 0.00000 4.15740 R8 2.66509 0.00007 0.00043 0.00000 0.00044 2.66553 R9 2.08039 -0.00004 -0.00001 -0.00002 -0.00002 2.08036 R10 2.60782 0.00002 -0.00018 -0.00002 -0.00021 2.60762 R11 2.08009 0.00003 0.00002 0.00001 0.00003 2.08012 R12 2.81439 0.00004 0.00043 0.00005 0.00048 2.81487 R13 2.08338 0.00003 0.00007 -0.00002 0.00006 2.08344 R14 4.15740 0.01036 0.00000 0.00000 0.00000 4.15740 R15 2.12061 0.00045 0.00070 -0.00005 0.00064 2.12125 R16 2.12893 -0.00005 -0.00011 0.00002 -0.00009 2.12883 R17 4.15006 0.00061 -0.00254 0.00163 -0.00092 4.14914 R18 2.63535 -0.00011 0.00013 -0.00004 0.00008 2.63544 R19 2.06387 0.00002 0.00000 0.00001 0.00001 2.06388 R20 2.81744 -0.00009 -0.00042 0.00008 -0.00034 2.81710 R21 2.06433 -0.00008 -0.00021 -0.00013 -0.00034 2.06399 R22 2.81683 -0.00003 -0.00008 -0.00009 -0.00017 2.81666 R23 2.30572 -0.00003 0.00010 -0.00005 0.00005 2.30577 R24 2.66324 -0.00004 0.00013 0.00002 0.00015 2.66339 R25 2.30581 -0.00007 0.00014 -0.00014 -0.00001 2.30581 R26 2.66343 -0.00005 0.00001 -0.00013 -0.00013 2.66331 A1 1.98657 0.00002 0.00006 -0.00007 -0.00001 1.98656 A2 1.87157 -0.00003 0.00007 0.00001 0.00008 1.87164 A3 1.92322 0.00003 -0.00026 0.00001 -0.00025 1.92296 A4 1.90293 0.00001 0.00029 0.00005 0.00034 1.90328 A5 1.91878 -0.00004 0.00005 -0.00005 0.00001 1.91879 A6 1.85549 0.00002 -0.00022 0.00006 -0.00016 1.85532 A7 2.10862 -0.00006 0.00004 0.00005 0.00009 2.10871 A8 2.02488 0.00008 -0.00054 0.00013 -0.00041 2.02447 A9 2.09963 -0.00002 0.00031 0.00010 0.00041 2.10004 A10 2.06794 0.00004 0.00019 -0.00021 -0.00002 2.06791 A11 2.11361 -0.00006 0.00029 -0.00007 0.00021 2.11382 A12 2.08762 0.00003 -0.00042 0.00008 -0.00034 2.08729 A13 2.06661 0.00004 0.00017 0.00007 0.00024 2.06685 A14 2.08811 0.00002 -0.00038 0.00007 -0.00031 2.08779 A15 2.11450 -0.00007 0.00014 -0.00013 0.00001 2.11451 A16 2.10637 -0.00009 -0.00002 0.00013 0.00011 2.10648 A17 2.10058 0.00000 0.00036 -0.00013 0.00023 2.10081 A18 2.02567 0.00012 -0.00034 0.00016 -0.00018 2.02548 A19 1.98601 0.00009 0.00030 0.00005 0.00035 1.98636 A20 1.91993 -0.00033 -0.00013 -0.00009 -0.00022 1.91971 A21 1.90333 0.00007 0.00015 -0.00027 -0.00012 1.90321 A22 1.92220 0.00046 0.00024 0.00048 0.00072 1.92292 A23 1.87038 -0.00024 -0.00029 0.00004 -0.00025 1.87012 A24 1.85682 -0.00005 -0.00031 -0.00025 -0.00056 1.85626 A25 1.74081 0.00188 -0.00013 -0.00053 -0.00067 1.74014 A26 2.22293 0.00002 -0.00058 0.00002 -0.00056 2.22237 A27 1.87123 0.00004 0.00019 0.00000 0.00019 1.87142 A28 2.10951 -0.00004 0.00048 -0.00011 0.00037 2.10988 A29 2.22246 0.00001 -0.00078 0.00023 -0.00055 2.22191 A30 1.87213 -0.00004 -0.00016 -0.00004 -0.00019 1.87194 A31 2.11038 0.00007 0.00071 0.00018 0.00089 2.11127 A32 1.87294 0.00084 0.00084 -0.00008 0.00076 1.87370 A33 2.35307 -0.00002 0.00033 0.00004 0.00037 2.35344 A34 1.89973 0.00000 -0.00005 -0.00004 -0.00009 1.89964 A35 2.03028 0.00001 -0.00029 0.00000 -0.00029 2.03000 A36 2.35325 -0.00001 -0.00001 -0.00008 -0.00009 2.35316 A37 1.89939 0.00003 0.00005 0.00011 0.00015 1.89954 A38 2.03044 -0.00002 -0.00005 -0.00002 -0.00007 2.03037 A39 1.88228 -0.00004 -0.00003 -0.00003 -0.00006 1.88221 D1 -0.50583 -0.00007 -0.00068 -0.00101 -0.00169 -0.50752 D2 2.96941 -0.00006 -0.00014 -0.00192 -0.00206 2.96736 D3 1.60030 -0.00007 -0.00023 -0.00098 -0.00121 1.59909 D4 -1.20764 -0.00006 0.00031 -0.00189 -0.00158 -1.20921 D5 -2.67047 -0.00005 -0.00059 -0.00091 -0.00149 -2.67197 D6 0.80477 -0.00004 -0.00005 -0.00182 -0.00186 0.80291 D7 -0.01750 0.00017 0.00214 0.00116 0.00329 -0.01421 D8 -2.18367 -0.00024 0.00170 0.00055 0.00225 -2.18141 D9 2.06936 -0.00003 0.00207 0.00105 0.00312 2.07248 D10 -2.10597 0.00019 0.00181 0.00115 0.00296 -2.10300 D11 2.01105 -0.00021 0.00138 0.00055 0.00192 2.01298 D12 -0.01911 -0.00001 0.00174 0.00105 0.00279 -0.01632 D13 2.14953 0.00019 0.00188 0.00108 0.00296 2.15249 D14 -0.01663 -0.00022 0.00144 0.00048 0.00192 -0.01471 D15 -2.04679 -0.00001 0.00180 0.00098 0.00279 -2.04401 D16 0.54089 -0.00007 -0.00125 0.00044 -0.00081 0.54009 D17 -2.78053 -0.00002 -0.00096 -0.00083 -0.00179 -2.78232 D18 -2.94854 -0.00006 -0.00198 0.00140 -0.00058 -2.94912 D19 0.01322 -0.00001 -0.00169 0.00012 -0.00156 0.01165 D20 -0.00463 0.00010 0.00147 -0.00011 0.00137 -0.00327 D21 2.96027 0.00003 0.00107 -0.00010 0.00097 2.96124 D22 -2.96914 0.00006 0.00111 0.00116 0.00228 -2.96687 D23 -0.00423 -0.00001 0.00071 0.00117 0.00188 -0.00235 D24 -0.54357 0.00004 0.00030 0.00044 0.00075 -0.54282 D25 2.94747 -0.00011 0.00037 -0.00012 0.00024 2.94772 D26 2.77750 0.00010 0.00076 0.00042 0.00118 2.77868 D27 -0.01465 -0.00005 0.00083 -0.00015 0.00068 -0.01397 D28 0.53202 -0.00017 -0.00217 -0.00098 -0.00315 0.52888 D29 2.69696 -0.00019 -0.00194 -0.00068 -0.00261 2.69435 D30 -1.57343 -0.00015 -0.00234 -0.00070 -0.00304 -1.57647 D31 -2.94469 -0.00005 -0.00210 -0.00048 -0.00259 -2.94728 D32 -0.77975 -0.00007 -0.00187 -0.00018 -0.00205 -0.78181 D33 1.23304 -0.00003 -0.00228 -0.00021 -0.00248 1.23056 D34 1.59682 -0.00040 0.00195 0.00193 0.00387 1.60070 D35 -0.60588 -0.00060 0.00149 0.00157 0.00306 -0.60282 D36 -2.62722 -0.00052 0.00188 0.00142 0.00330 -2.62392 D37 -0.36878 -0.00026 -0.00286 -0.00266 -0.00552 -0.37430 D38 -0.00507 -0.00003 0.00050 -0.00046 0.00003 -0.00504 D39 2.71822 0.00008 0.00014 0.00052 0.00066 2.71888 D40 -2.72479 -0.00009 0.00012 -0.00022 -0.00010 -2.72489 D41 -0.00150 0.00002 -0.00024 0.00076 0.00053 -0.00097 D42 3.12376 0.00000 0.00035 -0.00111 -0.00076 3.12300 D43 -0.00158 0.00001 0.00018 -0.00046 -0.00028 -0.00186 D44 0.37103 -0.00007 0.00031 -0.00092 -0.00062 0.37042 D45 -2.75430 -0.00007 0.00014 -0.00027 -0.00013 -2.75444 D46 -1.22026 0.00049 0.00305 0.00307 0.00612 -1.21414 D47 2.39050 0.00039 0.00369 0.00201 0.00571 2.39621 D48 -3.12096 -0.00003 0.00089 -0.00116 -0.00027 -3.12123 D49 0.00411 -0.00003 0.00022 -0.00083 -0.00061 0.00350 D50 -0.36533 0.00006 0.00016 -0.00024 -0.00008 -0.36541 D51 2.75974 0.00005 -0.00052 0.00009 -0.00043 2.75932 D52 0.00415 -0.00003 -0.00004 -0.00007 -0.00010 0.00404 D53 -3.12458 -0.00002 -0.00018 0.00045 0.00027 -3.12431 D54 -0.00507 0.00004 -0.00011 0.00054 0.00043 -0.00464 D55 3.12344 0.00003 -0.00064 0.00080 0.00016 3.12360 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.010162 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-2.051171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423902 -0.559090 -1.233006 2 6 0 -1.008919 -0.437229 -1.622135 3 6 0 -1.970319 -1.236822 -1.038899 4 6 0 -1.776840 -1.658632 0.293114 5 6 0 -0.632516 -1.255054 0.950187 6 6 0 0.634099 -1.026180 0.200448 7 1 0 -1.207123 0.057714 -2.587119 8 1 0 0.898389 -1.301324 -1.934820 9 1 0 0.954688 0.415978 -1.399643 10 1 0 -2.600701 -2.149436 0.833504 11 1 0 -0.530867 -1.407590 2.037350 12 1 0 1.283185 -0.294479 0.751217 13 1 0 1.195229 -2.002958 0.190257 14 1 0 -2.943030 -1.404491 -1.526403 15 6 0 -1.372332 1.295579 -0.316260 16 6 0 -1.167912 0.878253 0.998655 17 1 0 -0.666919 1.825068 -0.960347 18 1 0 -0.266533 1.007761 1.601715 19 6 0 -2.843263 1.441839 -0.509362 20 6 0 -2.508816 0.761437 1.638940 21 8 0 -2.907088 0.460786 2.752416 22 8 0 -3.559462 1.786294 -1.435216 23 8 0 -3.495866 1.106812 0.694087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489714 0.000000 3 C 2.495855 1.379784 0.000000 4 C 2.895048 2.397855 1.410538 0.000000 5 C 2.523235 2.725318 2.397189 1.379890 0.000000 6 C 1.522217 2.523525 2.891945 2.494236 1.489566 7 H 2.207784 1.102473 2.157608 3.400906 3.816551 8 H 1.126318 2.117134 3.006048 3.499745 3.266355 9 H 1.122613 2.152491 3.378987 3.825008 3.291393 10 H 3.993480 3.390514 2.176267 1.100753 2.165014 11 H 3.510949 3.816014 3.400660 2.158200 1.102507 12 H 2.178423 3.302562 3.831164 3.381497 2.152255 13 H 2.169188 3.254926 3.481162 2.993716 2.116012 14 H 3.483822 2.164612 1.100882 2.176059 3.390326 15 C 2.739831 2.200000 2.700527 3.043407 2.942269 16 C 3.095179 2.936718 3.044507 2.702659 2.200000 17 H 2.635990 2.381788 3.328692 3.865133 3.624703 18 H 3.311701 3.610034 3.861849 3.332134 2.383016 19 C 3.898941 2.852013 2.866647 3.375521 3.780333 20 C 4.311924 3.784323 3.384352 2.864222 2.839211 21 O 5.293319 4.852440 4.258342 3.437667 3.371323 22 O 4.626976 3.388844 3.438266 4.246455 4.848398 23 O 4.674772 3.732808 3.289856 3.280779 3.720588 6 7 8 9 10 6 C 0.000000 7 H 3.512186 0.000000 8 H 2.169083 2.589529 0.000000 9 H 2.177817 2.492365 1.799641 0.000000 10 H 3.482298 4.302816 4.541646 4.920273 0.000000 11 H 2.208355 4.897974 4.222819 4.164756 2.506749 12 H 1.122517 4.179732 2.894235 2.288856 4.304905 13 H 1.126529 4.210876 2.257511 2.904633 3.852832 14 H 3.990112 2.505301 3.864447 4.303764 2.498259 15 C 3.111803 2.591602 3.810487 2.713382 3.833924 16 C 2.740665 3.678667 4.198265 3.235887 3.353664 17 H 3.342111 2.462062 3.629616 2.192744 4.770125 18 H 2.628993 4.397002 4.381323 3.293894 4.000797 19 C 4.322846 2.984934 4.853538 4.033538 3.841793 20 C 3.891369 4.477633 5.351241 4.620410 3.021647 21 O 4.611249 5.618093 6.289425 5.670531 3.254128 22 O 5.307671 3.138211 5.445680 4.717689 4.642875 23 O 4.674393 4.135851 5.658599 4.966729 3.379927 11 12 13 14 15 11 H 0.000000 12 H 2.486752 0.000000 13 H 2.597234 1.800365 0.000000 14 H 4.303357 4.927532 4.519986 0.000000 15 C 3.681666 3.274075 4.210615 3.349913 0.000000 16 C 2.590327 2.728444 3.813047 3.838995 1.394614 17 H 4.410756 3.350349 4.409679 3.991384 1.092160 18 H 2.468516 2.195633 3.632271 4.771553 2.232546 19 C 4.466784 4.650961 5.354018 3.024222 1.490744 20 C 2.962379 4.035131 4.843605 3.859946 2.323727 21 O 3.106216 4.704637 5.428048 4.667852 3.531165 22 O 5.606425 5.706255 6.293464 3.251064 2.505275 23 O 4.113124 4.980583 5.650742 3.397477 2.359202 16 17 18 19 20 16 C 0.000000 17 H 2.232742 0.000000 18 H 1.092217 2.718908 0.000000 19 C 2.323476 2.255377 3.359257 0.000000 20 C 1.490514 3.358598 2.256079 2.278157 0.000000 21 O 2.504933 4.545792 2.931864 3.406718 1.220181 22 O 3.530974 2.931520 4.546696 1.220163 3.406556 23 O 2.358892 3.354993 3.355919 1.409405 1.409361 21 22 23 21 O 0.000000 22 O 4.440588 0.000000 23 O 2.236230 2.235995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402095 -0.757995 -0.514345 2 6 0 1.319193 -1.366248 0.308213 3 6 0 0.825953 -0.715445 1.420406 4 6 0 0.821118 0.695067 1.427414 5 6 0 1.313799 1.359027 0.322642 6 6 0 2.405595 0.764126 -0.497652 7 1 0 1.174200 -2.452631 0.189072 8 1 0 3.382377 -1.132377 -0.105105 9 1 0 2.339844 -1.129101 -1.572014 10 1 0 0.281199 1.233352 2.221386 11 1 0 1.161465 2.445275 0.211369 12 1 0 2.360633 1.159526 -1.547262 13 1 0 3.380898 1.124765 -0.064305 14 1 0 0.291408 -1.264862 2.210560 15 6 0 -0.286119 -0.699891 -1.040469 16 6 0 -0.279803 0.694710 -1.040853 17 1 0 0.169497 -1.364488 -1.777718 18 1 0 0.185704 1.354371 -1.776440 19 6 0 -1.469143 -1.135758 -0.244987 20 6 0 -1.459228 1.142377 -0.247012 21 8 0 -1.932960 2.226048 0.053113 22 8 0 -1.952214 -2.214495 0.057940 23 8 0 -2.150824 0.006740 0.220237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580797 0.8604114 0.6514127 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 468.8349100999 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) = -0.523832890981E-01 A.U. after 12 cycles Convg = 0.8314D-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 -0.000097430 0.000159157 -0.000046926 2 6 0.002082216 -0.008842617 -0.006806523 3 6 -0.000194741 -0.000062503 0.000204900 4 6 0.000003191 0.000118099 -0.000223696 5 6 0.002901252 -0.010979611 -0.000184924 6 6 -0.000071021 -0.000011250 0.000188715 7 1 -0.000082548 0.000052738 0.000002063 8 1 -0.000000385 -0.000102586 -0.000002145 9 1 0.000012766 -0.000033712 -0.000001750 10 1 0.000004523 -0.000001175 0.000049548 11 1 -0.000089064 -0.000009167 0.000002952 12 1 0.000049523 -0.000008868 -0.000123182 13 1 0.000049876 0.000036579 -0.000034530 14 1 0.000045255 0.000018853 -0.000034166 15 6 -0.001752878 0.008793021 0.006848698 16 6 -0.002718041 0.010951423 0.000226869 17 1 -0.000029836 -0.000022807 -0.000100145 18 1 -0.000090612 -0.000000307 0.000060967 19 6 -0.000107143 -0.000081525 -0.000043607 20 6 -0.000055654 0.000022066 0.000034690 21 8 0.000013566 0.000003764 -0.000044512 22 8 0.000092828 -0.000008793 0.000045474 23 8 0.000034357 0.000009220 -0.000018772 ------------------------------------------------------------------- Cartesian Forces: Max 0.010979611 RMS 0.002726344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011262457 RMS 0.001422583 Search for a local minimum. Step number 21 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 18 19 20 21 DE= -2.95D-06 DEPred=-2.05D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.1267D+00 5.1299D-02 Trust test= 1.44D+00 RLast= 1.71D-02 DXMaxT set to 6.70D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 0 0 -1 1 1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00282 0.01041 0.01166 0.01212 0.01672 Eigenvalues --- 0.01750 0.02073 0.02181 0.02279 0.02551 Eigenvalues --- 0.02628 0.02901 0.03886 0.04301 0.04674 Eigenvalues --- 0.04874 0.05493 0.05794 0.07124 0.07873 Eigenvalues --- 0.08680 0.10120 0.11453 0.14330 0.14759 Eigenvalues --- 0.15597 0.15689 0.15854 0.16763 0.20381 Eigenvalues --- 0.20900 0.22343 0.24443 0.24923 0.25189 Eigenvalues --- 0.26025 0.27267 0.30876 0.31068 0.31306 Eigenvalues --- 0.31627 0.31777 0.32390 0.33262 0.33586 Eigenvalues --- 0.33671 0.33771 0.33979 0.34805 0.37440 Eigenvalues --- 0.41556 0.42731 0.43032 0.48236 0.52740 Eigenvalues --- 0.53233 0.57290 0.66233 0.90014 0.97243 Eigenvalues --- 1.079501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.33101197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68476 -0.76628 -0.16856 0.21212 0.03796 Iteration 1 RMS(Cart)= 0.00242472 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81515 -0.00003 0.00002 -0.00011 -0.00008 2.81507 R2 2.87657 0.00010 -0.00020 0.00036 0.00016 2.87673 R3 2.12843 0.00007 0.00003 0.00009 0.00012 2.12855 R4 2.12143 -0.00002 0.00006 -0.00003 0.00003 2.12146 R5 2.60741 0.00016 -0.00011 0.00005 -0.00006 2.60735 R6 2.08337 0.00004 0.00012 -0.00004 0.00008 2.08345 R7 4.15740 0.01126 0.00000 0.00000 0.00000 4.15740 R8 2.66553 -0.00007 0.00022 -0.00010 0.00012 2.66565 R9 2.08036 -0.00003 -0.00001 -0.00007 -0.00008 2.08029 R10 2.60762 0.00002 -0.00011 0.00008 -0.00003 2.60758 R11 2.08012 0.00002 0.00005 0.00000 0.00005 2.08017 R12 2.81487 -0.00010 0.00042 -0.00024 0.00018 2.81505 R13 2.08344 0.00000 0.00005 -0.00001 0.00004 2.08348 R14 4.15740 0.01046 0.00000 0.00000 0.00000 4.15740 R15 2.12125 0.00032 0.00028 0.00002 0.00029 2.12154 R16 2.12883 -0.00001 -0.00009 0.00009 0.00000 2.12883 R17 4.14914 0.00057 0.00133 0.00030 0.00163 4.15078 R18 2.63544 -0.00010 -0.00007 -0.00003 -0.00010 2.63534 R19 2.06388 0.00003 0.00006 -0.00001 0.00005 2.06393 R20 2.81710 -0.00002 -0.00017 0.00005 -0.00011 2.81698 R21 2.06399 0.00000 -0.00043 0.00009 -0.00033 2.06366 R22 2.81666 0.00003 -0.00007 0.00013 0.00006 2.81673 R23 2.30577 -0.00009 -0.00003 0.00001 -0.00002 2.30575 R24 2.66339 -0.00004 0.00004 -0.00001 0.00002 2.66341 R25 2.30581 -0.00005 -0.00007 0.00009 0.00002 2.30583 R26 2.66331 -0.00001 -0.00013 0.00007 -0.00006 2.66324 A1 1.98656 -0.00001 0.00002 0.00006 0.00008 1.98664 A2 1.87164 -0.00002 -0.00001 -0.00013 -0.00014 1.87150 A3 1.92296 0.00005 0.00003 0.00015 0.00017 1.92314 A4 1.90328 0.00000 -0.00002 -0.00029 -0.00031 1.90297 A5 1.91879 -0.00003 0.00000 0.00013 0.00014 1.91893 A6 1.85532 0.00002 -0.00002 0.00007 0.00005 1.85537 A7 2.10871 -0.00008 0.00018 -0.00031 -0.00013 2.10858 A8 2.02447 0.00012 -0.00007 0.00038 0.00032 2.02479 A9 2.10004 -0.00005 0.00006 -0.00012 -0.00006 2.09998 A10 2.06791 0.00003 -0.00008 -0.00001 -0.00009 2.06782 A11 2.11382 -0.00007 0.00003 -0.00011 -0.00008 2.11375 A12 2.08729 0.00004 -0.00001 0.00023 0.00022 2.08751 A13 2.06685 0.00004 0.00015 0.00018 0.00033 2.06718 A14 2.08779 0.00002 -0.00009 0.00006 -0.00002 2.08777 A15 2.11451 -0.00007 -0.00015 -0.00023 -0.00038 2.11413 A16 2.10648 -0.00002 0.00014 -0.00006 0.00008 2.10656 A17 2.10081 -0.00004 -0.00011 -0.00015 -0.00026 2.10054 A18 2.02548 0.00009 0.00015 0.00018 0.00032 2.02581 A19 1.98636 0.00006 0.00009 0.00001 0.00010 1.98646 A20 1.91971 -0.00028 0.00010 -0.00001 0.00008 1.91979 A21 1.90321 0.00010 -0.00029 -0.00019 -0.00049 1.90272 A22 1.92292 0.00042 0.00053 0.00030 0.00083 1.92374 A23 1.87012 -0.00025 0.00009 -0.00007 0.00002 1.87014 A24 1.85626 -0.00006 -0.00057 -0.00004 -0.00061 1.85565 A25 1.74014 0.00191 -0.00072 0.00013 -0.00059 1.73955 A26 2.22237 0.00007 0.00001 0.00025 0.00026 2.22263 A27 1.87142 0.00001 0.00007 0.00008 0.00014 1.87157 A28 2.10988 -0.00006 0.00002 -0.00016 -0.00014 2.10973 A29 2.22191 0.00002 -0.00037 0.00009 -0.00028 2.22163 A30 1.87194 0.00000 -0.00009 -0.00006 -0.00015 1.87179 A31 2.11127 0.00002 0.00055 -0.00008 0.00046 2.11174 A32 1.87370 0.00064 0.00004 -0.00060 -0.00057 1.87313 A33 2.35344 -0.00006 0.00009 -0.00008 0.00001 2.35345 A34 1.89964 0.00001 0.00000 -0.00003 -0.00003 1.89961 A35 2.03000 0.00005 -0.00010 0.00012 0.00002 2.03002 A36 2.35316 0.00000 -0.00005 -0.00004 -0.00010 2.35307 A37 1.89954 -0.00001 0.00010 -0.00001 0.00009 1.89963 A38 2.03037 0.00000 -0.00004 0.00004 0.00000 2.03037 A39 1.88221 -0.00002 -0.00008 0.00002 -0.00005 1.88216 D1 -0.50752 -0.00006 -0.00077 -0.00122 -0.00199 -0.50951 D2 2.96736 -0.00004 -0.00130 -0.00107 -0.00237 2.96498 D3 1.59909 -0.00008 -0.00078 -0.00164 -0.00243 1.59667 D4 -1.20921 -0.00006 -0.00132 -0.00149 -0.00281 -1.21202 D5 -2.67197 -0.00005 -0.00081 -0.00156 -0.00236 -2.67433 D6 0.80291 -0.00003 -0.00134 -0.00141 -0.00275 0.80016 D7 -0.01421 0.00017 0.00175 0.00152 0.00327 -0.01094 D8 -2.18141 -0.00022 0.00091 0.00112 0.00204 -2.17937 D9 2.07248 -0.00005 0.00172 0.00130 0.00301 2.07549 D10 -2.10300 0.00020 0.00176 0.00185 0.00362 -2.09939 D11 2.01298 -0.00019 0.00093 0.00146 0.00239 2.01536 D12 -0.01632 -0.00001 0.00173 0.00163 0.00336 -0.01296 D13 2.15249 0.00020 0.00180 0.00186 0.00366 2.15615 D14 -0.01471 -0.00019 0.00097 0.00147 0.00243 -0.01228 D15 -2.04401 -0.00002 0.00177 0.00164 0.00341 -2.04060 D16 0.54009 -0.00005 -0.00067 0.00016 -0.00051 0.53958 D17 -2.78232 0.00001 -0.00103 0.00090 -0.00013 -2.78245 D18 -2.94912 -0.00004 -0.00013 0.00010 -0.00004 -2.94916 D19 0.01165 0.00002 -0.00049 0.00083 0.00034 0.01200 D20 -0.00327 0.00007 0.00093 0.00048 0.00142 -0.00185 D21 2.96124 0.00002 0.00036 0.00052 0.00088 2.96212 D22 -2.96687 0.00002 0.00128 -0.00020 0.00107 -2.96579 D23 -0.00235 -0.00003 0.00070 -0.00016 0.00054 -0.00182 D24 -0.54282 0.00003 0.00033 -0.00011 0.00021 -0.54261 D25 2.94772 -0.00009 -0.00030 -0.00002 -0.00032 2.94739 D26 2.77868 0.00006 0.00090 -0.00019 0.00072 2.77940 D27 -0.01397 -0.00005 0.00028 -0.00010 0.00018 -0.01379 D28 0.52888 -0.00014 -0.00171 -0.00100 -0.00271 0.52617 D29 2.69435 -0.00013 -0.00110 -0.00078 -0.00188 2.69247 D30 -1.57647 -0.00013 -0.00146 -0.00072 -0.00217 -1.57864 D31 -2.94728 -0.00005 -0.00116 -0.00115 -0.00230 -2.94958 D32 -0.78181 -0.00004 -0.00055 -0.00093 -0.00148 -0.78328 D33 1.23056 -0.00004 -0.00091 -0.00086 -0.00177 1.22879 D34 1.60070 -0.00047 0.00218 0.00131 0.00349 1.60419 D35 -0.60282 -0.00065 0.00161 0.00110 0.00271 -0.60012 D36 -2.62392 -0.00053 0.00156 0.00105 0.00261 -2.62131 D37 -0.37430 -0.00054 -0.00306 -0.00175 -0.00481 -0.37911 D38 -0.00504 -0.00005 -0.00016 0.00040 0.00023 -0.00480 D39 2.71888 0.00004 0.00021 0.00024 0.00046 2.71934 D40 -2.72489 -0.00010 -0.00039 0.00002 -0.00037 -2.72527 D41 -0.00097 0.00000 -0.00002 -0.00013 -0.00015 -0.00112 D42 3.12300 0.00002 -0.00062 0.00079 0.00017 3.12317 D43 -0.00186 0.00002 0.00004 0.00026 0.00030 -0.00156 D44 0.37042 -0.00006 -0.00083 0.00033 -0.00050 0.36992 D45 -2.75444 -0.00006 -0.00017 -0.00020 -0.00037 -2.75481 D46 -1.21414 0.00028 0.00341 0.00130 0.00472 -1.20942 D47 2.39621 0.00018 0.00317 0.00146 0.00463 2.40084 D48 -3.12123 -0.00003 -0.00039 0.00069 0.00030 -3.12092 D49 0.00350 -0.00001 0.00000 -0.00004 -0.00004 0.00346 D50 -0.36541 0.00005 -0.00030 0.00060 0.00031 -0.36511 D51 2.75932 0.00008 0.00009 -0.00013 -0.00004 2.75928 D52 0.00404 -0.00002 -0.00004 -0.00029 -0.00033 0.00372 D53 -3.12431 -0.00003 0.00048 -0.00070 -0.00022 -3.12453 D54 -0.00464 0.00002 0.00003 0.00021 0.00023 -0.00441 D55 3.12360 0.00004 0.00033 -0.00038 -0.00004 3.12356 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008914 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-1.054564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423230 -0.559630 -1.234376 2 6 0 -1.009888 -0.437027 -1.622008 3 6 0 -1.970902 -1.236428 -1.037947 4 6 0 -1.775681 -1.659139 0.293594 5 6 0 -0.631141 -1.255383 0.950142 6 6 0 0.634796 -1.024618 0.199648 7 1 0 -1.209219 0.058596 -2.586460 8 1 0 0.895954 -1.303867 -1.935362 9 1 0 0.955017 0.414478 -1.403523 10 1 0 -2.598778 -2.150580 0.834621 11 1 0 -0.528926 -1.408716 2.037163 12 1 0 1.283589 -0.291489 0.749179 13 1 0 1.197794 -2.000322 0.189901 14 1 0 -2.944192 -1.403473 -1.524414 15 6 0 -1.371181 1.294923 -0.314408 16 6 0 -1.169259 0.877191 1.000709 17 1 0 -0.664303 1.823588 -0.957608 18 1 0 -0.268687 1.005757 1.604857 19 6 0 -2.841590 1.442342 -0.510123 20 6 0 -2.511422 0.761479 1.638629 21 8 0 -2.911806 0.461225 2.751465 22 8 0 -3.555864 1.787385 -1.437230 23 8 0 -3.496559 1.107945 0.692230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489670 0.000000 3 C 2.495697 1.379753 0.000000 4 C 2.894619 2.397817 1.410601 0.000000 5 C 2.523468 2.725640 2.397460 1.379872 0.000000 6 C 1.522300 2.523624 2.892432 2.494363 1.489661 7 H 2.207990 1.102516 2.157577 3.400912 3.816840 8 H 1.126383 2.117034 3.004790 3.497441 3.265043 9 H 1.122629 2.152591 3.379369 3.825808 3.293034 10 H 3.993044 3.390555 2.176330 1.100778 2.164790 11 H 3.511483 3.816417 3.400776 2.158042 1.102530 12 H 2.178671 3.302082 3.831245 3.381887 2.153061 13 H 2.168896 3.255882 3.483070 2.994781 2.116106 14 H 3.483636 2.164503 1.100840 2.176220 3.390511 15 C 2.739638 2.200000 2.700169 3.042987 2.941225 16 C 3.097754 2.937893 3.044033 2.701987 2.200000 17 H 2.634209 2.381436 3.328266 3.863944 3.622248 18 H 3.315182 3.611601 3.861261 3.330483 2.381759 19 C 3.897625 2.850167 2.865747 3.376582 3.781028 20 C 4.314124 3.784544 3.383467 2.865279 2.842042 21 O 5.296370 4.852980 4.257578 3.439165 3.375343 22 O 4.624156 3.385875 3.437292 4.247744 4.848916 23 O 4.675185 3.731778 3.288955 3.282847 3.723232 6 7 8 9 10 6 C 0.000000 7 H 3.512284 0.000000 8 H 2.168975 2.590749 0.000000 9 H 2.178003 2.491968 1.799736 0.000000 10 H 3.482381 4.302920 4.539039 4.921206 0.000000 11 H 2.208674 4.898335 4.221638 4.167067 2.506143 12 H 1.122673 4.178892 2.895156 2.289209 4.305379 13 H 1.126526 4.212011 2.256746 2.903309 3.853855 14 H 3.990623 2.505138 3.863355 4.303881 2.498505 15 C 3.109416 2.591709 3.810656 2.715244 3.833895 16 C 2.741020 3.679603 4.200313 3.241448 3.352388 17 H 3.337541 2.462781 3.629239 2.192402 4.769517 18 H 2.629319 4.398733 4.384507 3.301124 3.998130 19 C 4.321449 2.981705 4.852030 4.033471 3.844006 20 C 3.893519 4.476734 5.352501 4.625072 3.022275 21 O 4.614963 5.617326 6.291338 5.676128 3.254812 22 O 5.305503 3.133079 5.442670 4.715300 4.645954 23 O 4.675313 4.133142 5.658201 4.968863 3.382938 11 12 13 14 15 11 H 0.000000 12 H 2.488435 0.000000 13 H 2.596909 1.800073 0.000000 14 H 4.303297 4.927460 4.522295 0.000000 15 C 3.680889 3.270432 4.208634 3.349600 0.000000 16 C 2.590296 2.728652 3.813192 3.837716 1.394563 17 H 4.408489 3.343794 4.405278 3.991627 1.092186 18 H 2.466635 2.196496 3.631691 4.770225 2.232194 19 C 4.468289 4.648560 5.353372 3.022909 1.490684 20 C 2.966288 4.037570 4.846095 3.857350 2.323589 21 O 3.112077 4.709253 5.432277 4.664900 3.531028 22 O 5.607924 5.702842 6.292181 3.250126 2.505212 23 O 4.116949 4.981112 5.652487 3.394972 2.359134 16 17 18 19 20 16 C 0.000000 17 H 2.232858 0.000000 18 H 1.092041 2.718748 0.000000 19 C 2.323510 2.255254 3.359103 0.000000 20 C 1.490548 3.358626 2.256251 2.278095 0.000000 21 O 2.504924 4.545826 2.932115 3.406681 1.220191 22 O 3.530989 2.931292 4.546511 1.220152 3.406501 23 O 2.358969 3.354965 3.355963 1.409417 1.409328 21 22 23 21 O 0.000000 22 O 4.440572 0.000000 23 O 2.236210 2.236013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402846 -0.758043 -0.512459 2 6 0 1.319163 -1.365010 0.309938 3 6 0 0.825453 -0.712706 1.421004 4 6 0 0.821831 0.697879 1.426484 5 6 0 1.314433 1.360603 0.320958 6 6 0 2.405270 0.764202 -0.499696 7 1 0 1.173372 -2.451442 0.191821 8 1 0 3.382768 -1.130383 -0.100327 9 1 0 2.342905 -1.132074 -1.569248 10 1 0 0.282325 1.237478 2.219881 11 1 0 1.162421 2.446850 0.209009 12 1 0 2.359505 1.156997 -1.550416 13 1 0 3.381107 1.126140 -0.068646 14 1 0 0.290070 -1.261000 2.211312 15 6 0 -0.284803 -0.698575 -1.040305 16 6 0 -0.281072 0.695983 -1.040161 17 1 0 0.172572 -1.362290 -1.777300 18 1 0 0.183669 1.356435 -1.775261 19 6 0 -1.467091 -1.137123 -0.245315 20 6 0 -1.461700 1.140965 -0.246535 21 8 0 -1.937749 2.223618 0.053640 22 8 0 -1.948015 -2.216940 0.057137 23 8 0 -2.151324 0.003851 0.219936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581789 0.8602652 0.6512819 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 468.8248886054 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) = -0.523851705897E-01 A.U. after 12 cycles Convg = 0.4482D-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 -0.000064823 0.000129865 -0.000023579 2 6 0.002058020 -0.008846643 -0.006810330 3 6 -0.000098001 -0.000114692 0.000236208 4 6 -0.000053020 0.000142515 -0.000191217 5 6 0.002958980 -0.010970685 -0.000276586 6 6 -0.000038983 -0.000017877 0.000196008 7 1 -0.000059070 0.000041080 0.000026299 8 1 -0.000007363 -0.000068226 -0.000001365 9 1 -0.000003164 -0.000053322 0.000013062 10 1 0.000002498 -0.000008020 0.000025116 11 1 -0.000047516 -0.000007681 -0.000026536 12 1 -0.000098799 -0.000041155 -0.000141826 13 1 0.000036596 0.000004886 -0.000011772 14 1 0.000017851 0.000003935 -0.000024374 15 6 -0.001769636 0.008881996 0.006786613 16 6 -0.002760955 0.010967310 0.000087253 17 1 -0.000025944 -0.000015742 -0.000062723 18 1 -0.000016920 0.000033668 0.000175187 19 6 -0.000122971 -0.000042752 -0.000008681 20 6 -0.000033768 -0.000005760 0.000111395 21 8 0.000022861 -0.000000066 -0.000074238 22 8 0.000067056 -0.000003056 0.000020710 23 8 0.000037070 -0.000009579 -0.000024623 ------------------------------------------------------------------- Cartesian Forces: Max 0.010970685 RMS 0.002730374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011333638 RMS 0.001431547 Search for a local minimum. Step number 22 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 18 19 20 21 22 DE= -1.88D-06 DEPred=-1.05D-06 R= 1.78D+00 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.1267D+00 4.7784D-02 Trust test= 1.78D+00 RLast= 1.59D-02 DXMaxT set to 6.70D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 0 0 -1 1 1 1 0 1 ITU= 0 0 Eigenvalues --- 0.00225 0.00866 0.01166 0.01224 0.01633 Eigenvalues --- 0.01747 0.02097 0.02149 0.02241 0.02614 Eigenvalues --- 0.02653 0.02834 0.03797 0.04447 0.04646 Eigenvalues --- 0.04875 0.05510 0.05802 0.07125 0.08020 Eigenvalues --- 0.08537 0.09917 0.11467 0.14200 0.14556 Eigenvalues --- 0.14899 0.15628 0.15727 0.16821 0.20175 Eigenvalues --- 0.21885 0.22384 0.24470 0.24906 0.25145 Eigenvalues --- 0.25764 0.27361 0.30824 0.30927 0.31227 Eigenvalues --- 0.31405 0.31802 0.32415 0.33305 0.33604 Eigenvalues --- 0.33690 0.33859 0.34068 0.34862 0.37469 Eigenvalues --- 0.41194 0.42409 0.43034 0.48517 0.53521 Eigenvalues --- 0.55172 0.56871 0.68982 0.92837 0.97421 Eigenvalues --- 1.044781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.14920271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83716 -0.76358 -0.58188 0.54288 -0.03458 Iteration 1 RMS(Cart)= 0.00239888 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81507 -0.00004 -0.00025 0.00000 -0.00025 2.81482 R2 2.87673 0.00001 0.00025 -0.00016 0.00009 2.87682 R3 2.12855 0.00004 0.00017 -0.00002 0.00015 2.12870 R4 2.12146 -0.00005 -0.00006 -0.00007 -0.00013 2.12133 R5 2.60735 0.00017 0.00011 0.00003 0.00014 2.60749 R6 2.08345 0.00001 0.00007 -0.00004 0.00003 2.08348 R7 4.15740 0.01133 0.00000 0.00000 0.00000 4.15740 R8 2.66565 -0.00014 0.00003 -0.00024 -0.00021 2.66544 R9 2.08029 -0.00001 -0.00008 0.00002 -0.00006 2.08023 R10 2.60758 -0.00001 0.00001 0.00004 0.00005 2.60763 R11 2.08017 0.00001 0.00004 0.00002 0.00006 2.08023 R12 2.81505 -0.00019 0.00000 -0.00010 -0.00010 2.81495 R13 2.08348 -0.00003 0.00003 -0.00004 -0.00001 2.08347 R14 4.15740 0.01053 0.00000 0.00000 0.00000 4.15740 R15 2.12154 0.00021 -0.00002 0.00000 -0.00001 2.12153 R16 2.12883 0.00001 0.00002 0.00001 0.00002 2.12885 R17 4.15078 0.00053 0.00233 -0.00126 0.00106 4.15184 R18 2.63534 -0.00002 -0.00017 0.00004 -0.00013 2.63522 R19 2.06393 0.00001 0.00005 -0.00002 0.00003 2.06396 R20 2.81698 0.00002 0.00002 -0.00001 0.00002 2.81700 R21 2.06366 0.00013 -0.00023 0.00009 -0.00014 2.06352 R22 2.81673 0.00002 0.00007 -0.00004 0.00003 2.81675 R23 2.30575 -0.00006 -0.00005 0.00002 -0.00003 2.30572 R24 2.66341 -0.00003 -0.00005 -0.00002 -0.00006 2.66335 R25 2.30583 -0.00008 -0.00003 -0.00002 -0.00006 2.30577 R26 2.66324 -0.00001 -0.00008 0.00000 -0.00007 2.66317 A1 1.98664 -0.00005 0.00008 -0.00002 0.00006 1.98670 A2 1.87150 -0.00001 -0.00017 -0.00004 -0.00021 1.87129 A3 1.92314 0.00006 0.00020 0.00012 0.00032 1.92346 A4 1.90297 0.00003 -0.00040 -0.00006 -0.00047 1.90250 A5 1.91893 -0.00003 0.00015 -0.00008 0.00006 1.91899 A6 1.85537 0.00001 0.00014 0.00008 0.00022 1.85559 A7 2.10858 -0.00006 -0.00011 -0.00020 -0.00031 2.10827 A8 2.02479 0.00009 0.00047 0.00015 0.00062 2.02541 A9 2.09998 -0.00003 -0.00014 -0.00004 -0.00017 2.09980 A10 2.06782 0.00004 -0.00013 -0.00004 -0.00017 2.06764 A11 2.11375 -0.00004 -0.00019 0.00002 -0.00018 2.11357 A12 2.08751 0.00001 0.00034 0.00002 0.00036 2.08787 A13 2.06718 -0.00002 0.00026 0.00003 0.00029 2.06746 A14 2.08777 0.00003 0.00011 0.00001 0.00012 2.08789 A15 2.11413 -0.00002 -0.00041 0.00001 -0.00040 2.11373 A16 2.10656 0.00003 0.00003 0.00019 0.00021 2.10678 A17 2.10054 -0.00003 -0.00035 -0.00008 -0.00044 2.10011 A18 2.02581 0.00003 0.00045 -0.00006 0.00039 2.02619 A19 1.98646 0.00008 0.00002 0.00001 0.00003 1.98650 A20 1.91979 -0.00027 0.00018 -0.00028 -0.00010 1.91969 A21 1.90272 0.00013 -0.00049 -0.00001 -0.00049 1.90223 A22 1.92374 0.00037 0.00051 0.00017 0.00068 1.92442 A23 1.87014 -0.00027 0.00020 0.00008 0.00028 1.87042 A24 1.85565 -0.00005 -0.00048 0.00003 -0.00045 1.85520 A25 1.73955 0.00188 -0.00050 0.00071 0.00021 1.73976 A26 2.22263 0.00006 0.00045 0.00003 0.00049 2.22311 A27 1.87157 -0.00002 0.00008 -0.00005 0.00003 1.87160 A28 2.10973 -0.00003 -0.00029 0.00002 -0.00028 2.10946 A29 2.22163 0.00007 0.00006 0.00007 0.00013 2.22177 A30 1.87179 0.00001 -0.00011 0.00006 -0.00005 1.87174 A31 2.11174 -0.00005 0.00017 -0.00017 0.00000 2.11174 A32 1.87313 0.00064 -0.00078 -0.00065 -0.00144 1.87169 A33 2.35345 -0.00005 -0.00010 -0.00007 -0.00017 2.35327 A34 1.89961 0.00001 0.00000 0.00000 0.00000 1.89962 A35 2.03002 0.00004 0.00010 0.00007 0.00017 2.03019 A36 2.35307 0.00001 -0.00010 0.00003 -0.00006 2.35300 A37 1.89963 -0.00001 0.00010 -0.00005 0.00005 1.89969 A38 2.03037 0.00000 -0.00001 0.00002 0.00001 2.03039 A39 1.88216 0.00001 -0.00007 0.00004 -0.00003 1.88213 D1 -0.50951 -0.00007 -0.00130 -0.00133 -0.00263 -0.51214 D2 2.96498 -0.00005 -0.00200 -0.00103 -0.00304 2.96195 D3 1.59667 -0.00007 -0.00188 -0.00145 -0.00332 1.59334 D4 -1.21202 -0.00005 -0.00258 -0.00115 -0.00373 -1.21576 D5 -2.67433 -0.00004 -0.00170 -0.00130 -0.00301 -2.67734 D6 0.80016 -0.00001 -0.00241 -0.00101 -0.00341 0.79675 D7 -0.01094 0.00016 0.00194 0.00160 0.00354 -0.00740 D8 -2.17937 -0.00018 0.00111 0.00159 0.00270 -2.17668 D9 2.07549 -0.00005 0.00187 0.00171 0.00358 2.07907 D10 -2.09939 0.00018 0.00239 0.00170 0.00409 -2.09529 D11 2.01536 -0.00016 0.00156 0.00169 0.00325 2.01861 D12 -0.01296 -0.00002 0.00232 0.00181 0.00413 -0.00883 D13 2.15615 0.00017 0.00238 0.00168 0.00406 2.16021 D14 -0.01228 -0.00017 0.00154 0.00167 0.00321 -0.00907 D15 -2.04060 -0.00003 0.00230 0.00179 0.00409 -2.03651 D16 0.53958 -0.00002 -0.00011 0.00049 0.00038 0.53996 D17 -2.78245 0.00001 0.00001 0.00046 0.00048 -2.78197 D18 -2.94916 -0.00002 0.00074 0.00021 0.00095 -2.94821 D19 0.01200 0.00001 0.00086 0.00018 0.00105 0.01304 D20 -0.00185 0.00004 0.00069 -0.00003 0.00065 -0.00120 D21 2.96212 0.00001 0.00036 0.00031 0.00067 2.96279 D22 -2.96579 0.00002 0.00062 -0.00001 0.00062 -2.96518 D23 -0.00182 -0.00001 0.00029 0.00034 0.00063 -0.00118 D24 -0.54261 0.00002 0.00017 0.00039 0.00056 -0.54205 D25 2.94739 -0.00007 -0.00032 0.00025 -0.00006 2.94733 D26 2.77940 0.00004 0.00045 0.00004 0.00049 2.77989 D27 -0.01379 -0.00005 -0.00004 -0.00010 -0.00014 -0.01392 D28 0.52617 -0.00011 -0.00158 -0.00124 -0.00282 0.52335 D29 2.69247 -0.00011 -0.00093 -0.00146 -0.00239 2.69008 D30 -1.57864 -0.00013 -0.00112 -0.00129 -0.00242 -1.58105 D31 -2.94958 -0.00003 -0.00126 -0.00111 -0.00238 -2.95196 D32 -0.78328 -0.00004 -0.00061 -0.00134 -0.00195 -0.78523 D33 1.22879 -0.00005 -0.00080 -0.00117 -0.00197 1.22682 D34 1.60419 -0.00051 0.00234 0.00127 0.00361 1.60780 D35 -0.60012 -0.00068 0.00181 0.00134 0.00315 -0.59697 D36 -2.62131 -0.00052 0.00159 0.00114 0.00272 -2.61859 D37 -0.37911 -0.00073 -0.00337 -0.00188 -0.00524 -0.38435 D38 -0.00480 -0.00003 0.00014 0.00048 0.00062 -0.00419 D39 2.71934 0.00002 0.00047 0.00034 0.00082 2.72015 D40 -2.72527 -0.00005 -0.00038 0.00049 0.00011 -2.72516 D41 -0.00112 0.00000 -0.00004 0.00035 0.00031 -0.00082 D42 3.12317 0.00001 -0.00010 -0.00037 -0.00047 3.12270 D43 -0.00156 0.00000 0.00021 -0.00040 -0.00019 -0.00175 D44 0.36992 -0.00003 -0.00078 -0.00037 -0.00115 0.36876 D45 -2.75481 -0.00004 -0.00048 -0.00040 -0.00087 -2.75568 D46 -1.20942 0.00012 0.00330 0.00109 0.00439 -1.20503 D47 2.40084 0.00004 0.00299 0.00118 0.00417 2.40501 D48 -3.12092 -0.00004 -0.00009 -0.00041 -0.00050 -3.12142 D49 0.00346 -0.00001 -0.00014 -0.00019 -0.00033 0.00313 D50 -0.36511 0.00004 0.00020 -0.00047 -0.00027 -0.36538 D51 2.75928 0.00008 0.00014 -0.00025 -0.00011 2.75917 D52 0.00372 -0.00001 -0.00029 0.00028 -0.00002 0.00370 D53 -3.12453 -0.00001 -0.00005 0.00025 0.00020 -3.12433 D54 -0.00441 0.00001 0.00027 -0.00006 0.00021 -0.00420 D55 3.12356 0.00004 0.00023 0.00011 0.00034 3.12390 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007801 0.001800 NO RMS Displacement 0.002398 0.001200 NO Predicted change in Energy=-7.439372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422457 -0.560346 -1.235679 2 6 0 -1.010853 -0.436787 -1.621788 3 6 0 -1.971429 -1.236361 -1.037071 4 6 0 -1.774757 -1.659454 0.294017 5 6 0 -0.629938 -1.255492 0.950011 6 6 0 0.635291 -1.022961 0.198974 7 1 0 -1.211579 0.059881 -2.585430 8 1 0 0.893126 -1.307052 -1.935548 9 1 0 0.955546 0.412506 -1.407488 10 1 0 -2.597014 -2.151622 0.835726 11 1 0 -0.527368 -1.409503 2.036896 12 1 0 1.283305 -0.288074 0.747061 13 1 0 1.200470 -1.997425 0.189884 14 1 0 -2.945094 -1.403071 -1.522833 15 6 0 -1.369843 1.294526 -0.312711 16 6 0 -1.170278 0.876471 1.002592 17 1 0 -0.661795 1.822444 -0.955263 18 1 0 -0.270730 1.004346 1.608275 19 6 0 -2.839845 1.442974 -0.510757 20 6 0 -2.513588 0.761158 1.638196 21 8 0 -2.915934 0.460424 2.750164 22 8 0 -3.552198 1.789055 -1.438935 23 8 0 -3.496967 1.108600 0.690387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489538 0.000000 3 C 2.495422 1.379825 0.000000 4 C 2.894090 2.397659 1.410490 0.000000 5 C 2.523491 2.725715 2.397594 1.379900 0.000000 6 C 1.522347 2.523601 2.892808 2.494492 1.489609 7 H 2.208299 1.102532 2.157552 3.400661 3.816787 8 H 1.126462 2.116824 3.002988 3.494675 3.263256 9 H 1.122560 2.152661 3.379815 3.826577 3.294508 10 H 3.992504 3.390566 2.176333 1.100811 2.164601 11 H 3.511835 3.816530 3.400671 2.157796 1.102523 12 H 2.178635 3.301018 3.830883 3.381963 2.153505 13 H 2.168578 3.256945 3.485051 2.996172 2.116283 14 H 3.483252 2.164437 1.100809 2.176319 3.390676 15 C 2.739482 2.200000 2.700368 3.042708 2.940157 16 C 3.100179 2.938951 3.044031 2.701554 2.200000 17 H 2.632855 2.381223 3.328381 3.863030 3.620052 18 H 3.319163 3.613579 3.861476 3.329445 2.381011 19 C 3.896334 2.848351 2.865307 3.377445 3.781435 20 C 4.315773 3.784281 3.382465 2.865668 2.844049 21 O 5.298468 4.852657 4.256091 3.439305 3.377971 22 O 4.621567 3.383230 3.437072 4.249074 4.849323 23 O 4.675147 3.730300 3.287890 3.284089 3.725076 6 7 8 9 10 6 C 0.000000 7 H 3.512319 0.000000 8 H 2.168726 2.592419 0.000000 9 H 2.178037 2.491651 1.799895 0.000000 10 H 3.482403 4.302846 4.535895 4.922138 0.000000 11 H 2.208879 4.898279 4.220025 4.169236 2.505392 12 H 1.122666 4.177442 2.896023 2.289174 4.305525 13 H 1.126539 4.213414 2.255779 2.901611 3.855098 14 H 3.991022 2.504878 3.861540 4.304023 2.498856 15 C 3.106949 2.591264 3.810884 2.717339 3.834161 16 C 2.741118 3.680004 4.202152 3.246980 3.351533 17 H 3.333321 2.462994 3.629392 2.192767 4.769268 18 H 2.630015 4.400497 4.388144 3.308905 3.996069 19 C 4.319853 2.977997 4.850541 4.033731 3.846180 20 C 3.894854 4.475047 5.353022 4.629540 3.022450 21 O 4.617380 5.615498 6.291964 5.681260 3.254161 22 O 5.303324 3.127778 5.439983 4.713347 4.649235 23 O 4.675532 4.129623 5.657193 4.970966 3.385275 11 12 13 14 15 11 H 0.000000 12 H 2.489941 0.000000 13 H 2.596638 1.799775 0.000000 14 H 4.303151 4.926965 4.524639 0.000000 15 C 3.679972 3.266028 4.206668 3.350050 0.000000 16 C 2.590135 2.727917 3.813165 3.837194 1.394496 17 H 4.406423 3.337006 4.401227 3.992435 1.092201 18 H 2.465005 2.197058 3.631377 4.769876 2.232138 19 C 4.469308 4.645320 5.352700 3.022473 1.490693 20 C 2.969142 4.038738 4.847847 3.855151 2.323505 21 O 3.116187 4.712353 5.435148 4.661755 3.530910 22 O 5.609079 5.698696 6.291132 3.250428 2.505117 23 O 4.119763 4.980453 5.653655 3.392845 2.359116 16 17 18 19 20 16 C 0.000000 17 H 2.233073 0.000000 18 H 1.091966 2.719180 0.000000 19 C 2.323490 2.255102 3.359024 0.000000 20 C 1.490561 3.358794 2.256202 2.278007 0.000000 21 O 2.504879 4.546034 2.932041 3.406581 1.220161 22 O 3.530921 2.930782 4.546349 1.220136 3.406467 23 O 2.358991 3.354987 3.355889 1.409383 1.409288 21 22 23 21 O 0.000000 22 O 4.440567 0.000000 23 O 2.236160 2.236086 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403321 -0.758607 -0.510261 2 6 0 1.318702 -1.363916 0.311886 3 6 0 0.824961 -0.709819 1.421974 4 6 0 0.822325 0.700665 1.425388 5 6 0 1.315013 1.361788 0.318908 6 6 0 2.404739 0.763717 -0.501911 7 1 0 1.171396 -2.450278 0.194858 8 1 0 3.382750 -1.128644 -0.094679 9 1 0 2.346040 -1.135783 -1.566006 10 1 0 0.283452 1.241935 2.218122 11 1 0 1.163311 2.447981 0.206086 12 1 0 2.357735 1.153328 -1.553753 13 1 0 3.381285 1.127036 -0.073604 14 1 0 0.289054 -1.256909 2.212717 15 6 0 -0.283707 -0.697635 -1.040281 16 6 0 -0.282204 0.696860 -1.040052 17 1 0 0.175073 -1.361006 -1.776733 18 1 0 0.181459 1.358166 -1.774953 19 6 0 -1.465435 -1.138165 -0.245537 20 6 0 -1.463471 1.139841 -0.246232 21 8 0 -1.940947 2.221704 0.054407 22 8 0 -1.944730 -2.218861 0.056298 23 8 0 -2.151449 0.001632 0.219876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582330 0.8602702 0.6512735 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 468.8278178925 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) = -0.523864050108E-01 A.U. after 11 cycles Convg = 0.6521D-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 -0.000000968 0.000052976 -0.000032340 2 6 0.001925298 -0.008844757 -0.006787560 3 6 -0.000024958 -0.000042917 0.000131567 4 6 -0.000054907 0.000067130 -0.000064482 5 6 0.002913159 -0.010957770 -0.000290247 6 6 0.000022690 -0.000056756 0.000145614 7 1 -0.000017243 0.000014878 0.000021717 8 1 -0.000008156 -0.000018713 -0.000014812 9 1 -0.000000047 -0.000030091 0.000005463 10 1 -0.000001229 -0.000003177 0.000002391 11 1 -0.000000034 -0.000006068 -0.000026604 12 1 -0.000158610 -0.000021197 -0.000098635 13 1 0.000012743 -0.000020596 0.000020446 14 1 -0.000006867 -0.000008325 -0.000008451 15 6 -0.001830478 0.008949867 0.006706384 16 6 -0.002733356 0.010936166 0.000038485 17 1 -0.000007681 -0.000007640 -0.000014713 18 1 0.000023482 0.000056634 0.000213123 19 6 -0.000076061 -0.000003397 0.000005254 20 6 -0.000000830 -0.000034385 0.000103441 21 8 0.000003256 -0.000006506 -0.000017203 22 8 0.000021682 -0.000004947 -0.000005562 23 8 -0.000000888 -0.000010411 -0.000033276 ------------------------------------------------------------------- Cartesian Forces: Max 0.010957770 RMS 0.002724870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011371169 RMS 0.001436376 Search for a local minimum. Step number 23 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 18 19 20 21 22 23 DE= -1.23D-06 DEPred=-7.44D-07 R= 1.66D+00 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.1267D+00 5.4088D-02 Trust test= 1.66D+00 RLast= 1.80D-02 DXMaxT set to 6.70D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 0 -1 1 1 1 0 ITU= 1 0 0 Eigenvalues --- 0.00173 0.00855 0.01164 0.01222 0.01574 Eigenvalues --- 0.01736 0.02077 0.02110 0.02268 0.02557 Eigenvalues --- 0.02611 0.02783 0.03865 0.04468 0.04673 Eigenvalues --- 0.04855 0.05672 0.05794 0.07178 0.08075 Eigenvalues --- 0.08392 0.09818 0.11543 0.13301 0.14455 Eigenvalues --- 0.14856 0.15634 0.15724 0.16835 0.19898 Eigenvalues --- 0.22265 0.22556 0.23575 0.24759 0.24945 Eigenvalues --- 0.25651 0.27346 0.30537 0.30961 0.31167 Eigenvalues --- 0.31377 0.31852 0.32410 0.33388 0.33622 Eigenvalues --- 0.33712 0.33931 0.34254 0.34860 0.37403 Eigenvalues --- 0.39838 0.41980 0.43025 0.47307 0.50582 Eigenvalues --- 0.53627 0.57333 0.69073 0.97209 0.98219 Eigenvalues --- 1.105681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.08170922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93736 -1.11896 -0.17578 0.64550 -0.28812 Iteration 1 RMS(Cart)= 0.00180954 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81482 0.00001 -0.00014 0.00002 -0.00012 2.81470 R2 2.87682 0.00001 0.00012 0.00021 0.00033 2.87715 R3 2.12870 0.00002 0.00011 0.00002 0.00013 2.12883 R4 2.12133 -0.00003 -0.00012 -0.00002 -0.00014 2.12119 R5 2.60749 0.00013 0.00018 0.00010 0.00028 2.60777 R6 2.08348 -0.00001 -0.00001 -0.00001 -0.00002 2.08347 R7 4.15740 0.01137 0.00000 0.00000 0.00000 4.15740 R8 2.66544 -0.00006 -0.00031 0.00014 -0.00016 2.66528 R9 2.08023 0.00001 -0.00003 0.00003 0.00001 2.08023 R10 2.60763 -0.00003 0.00010 0.00003 0.00012 2.60776 R11 2.08023 0.00000 0.00004 0.00000 0.00004 2.08027 R12 2.81495 -0.00018 -0.00020 -0.00002 -0.00022 2.81473 R13 2.08347 -0.00003 -0.00003 -0.00001 -0.00004 2.08343 R14 4.15740 0.01057 0.00000 0.00000 0.00000 4.15740 R15 2.12153 0.00020 -0.00011 -0.00002 -0.00013 2.12140 R16 2.12885 0.00002 0.00004 0.00001 0.00005 2.12890 R17 4.15184 0.00050 0.00034 -0.00064 -0.00030 4.15154 R18 2.63522 0.00006 -0.00007 0.00006 -0.00001 2.63520 R19 2.06396 0.00000 0.00001 0.00000 0.00001 2.06397 R20 2.81700 0.00004 0.00007 0.00009 0.00016 2.81716 R21 2.06352 0.00020 0.00002 0.00005 0.00007 2.06359 R22 2.81675 0.00003 0.00005 0.00010 0.00015 2.81690 R23 2.30572 -0.00001 -0.00002 0.00000 -0.00002 2.30570 R24 2.66335 0.00000 -0.00007 0.00002 -0.00006 2.66329 R25 2.30577 -0.00002 -0.00002 -0.00001 -0.00004 2.30574 R26 2.66317 0.00003 0.00000 0.00007 0.00006 2.66323 A1 1.98670 -0.00010 0.00004 -0.00005 -0.00001 1.98669 A2 1.87129 0.00000 -0.00016 -0.00007 -0.00023 1.87106 A3 1.92346 0.00006 0.00031 -0.00009 0.00022 1.92368 A4 1.90250 0.00007 -0.00040 0.00024 -0.00016 1.90235 A5 1.91899 -0.00002 0.00002 0.00000 0.00002 1.91900 A6 1.85559 -0.00001 0.00019 -0.00003 0.00016 1.85575 A7 2.10827 -0.00004 -0.00030 -0.00008 -0.00038 2.10788 A8 2.02541 0.00004 0.00052 0.00000 0.00052 2.02593 A9 2.09980 -0.00001 -0.00022 0.00010 -0.00011 2.09969 A10 2.06764 0.00006 -0.00010 -0.00001 -0.00011 2.06753 A11 2.11357 -0.00002 -0.00014 0.00002 -0.00013 2.11344 A12 2.08787 -0.00003 0.00030 -0.00003 0.00027 2.08814 A13 2.06746 -0.00006 0.00015 -0.00001 0.00014 2.06760 A14 2.08789 0.00003 0.00014 0.00001 0.00014 2.08803 A15 2.11373 0.00003 -0.00025 -0.00002 -0.00027 2.11346 A16 2.10678 0.00004 0.00016 0.00014 0.00030 2.10708 A17 2.10011 0.00001 -0.00034 0.00002 -0.00033 2.09978 A18 2.02619 -0.00003 0.00025 -0.00010 0.00015 2.02634 A19 1.98650 0.00011 -0.00005 0.00003 -0.00002 1.98647 A20 1.91969 -0.00026 -0.00011 -0.00007 -0.00018 1.91951 A21 1.90223 0.00015 -0.00028 0.00021 -0.00007 1.90216 A22 1.92442 0.00032 0.00035 -0.00019 0.00016 1.92458 A23 1.87042 -0.00030 0.00022 0.00000 0.00022 1.87064 A24 1.85520 -0.00003 -0.00014 0.00004 -0.00011 1.85509 A25 1.73976 0.00183 0.00053 0.00067 0.00119 1.74095 A26 2.22311 0.00002 0.00043 -0.00003 0.00040 2.22351 A27 1.87160 -0.00001 -0.00003 0.00002 -0.00001 1.87159 A28 2.10946 0.00000 -0.00024 0.00012 -0.00012 2.10933 A29 2.22177 0.00009 0.00019 0.00017 0.00035 2.22212 A30 1.87174 0.00000 0.00003 -0.00003 0.00000 1.87174 A31 2.11174 -0.00008 -0.00024 -0.00022 -0.00046 2.11127 A32 1.87169 0.00067 -0.00129 -0.00063 -0.00191 1.86978 A33 2.35327 -0.00003 -0.00021 0.00000 -0.00021 2.35306 A34 1.89962 0.00000 0.00002 -0.00001 0.00001 1.89962 A35 2.03019 0.00002 0.00019 0.00001 0.00020 2.03039 A36 2.35300 0.00001 0.00000 0.00001 0.00001 2.35301 A37 1.89969 -0.00001 -0.00003 0.00001 -0.00002 1.89966 A38 2.03039 0.00001 0.00004 -0.00002 0.00002 2.03040 A39 1.88213 0.00002 0.00001 0.00001 0.00003 1.88215 D1 -0.51214 -0.00008 -0.00178 -0.00080 -0.00258 -0.51472 D2 2.96195 -0.00005 -0.00175 -0.00089 -0.00264 2.95930 D3 1.59334 -0.00005 -0.00237 -0.00058 -0.00295 1.59040 D4 -1.21576 -0.00002 -0.00234 -0.00067 -0.00301 -1.21876 D5 -2.67734 -0.00004 -0.00207 -0.00070 -0.00277 -2.68011 D6 0.79675 0.00000 -0.00204 -0.00079 -0.00283 0.79392 D7 -0.00740 0.00015 0.00214 0.00109 0.00323 -0.00417 D8 -2.17668 -0.00014 0.00180 0.00137 0.00318 -2.17350 D9 2.07907 -0.00005 0.00220 0.00125 0.00345 2.08251 D10 -2.09529 0.00017 0.00260 0.00104 0.00364 -2.09165 D11 2.01861 -0.00013 0.00226 0.00132 0.00359 2.02220 D12 -0.00883 -0.00004 0.00266 0.00120 0.00386 -0.00497 D13 2.16021 0.00015 0.00259 0.00094 0.00353 2.16374 D14 -0.00907 -0.00015 0.00225 0.00122 0.00347 -0.00559 D15 -2.03651 -0.00005 0.00264 0.00110 0.00374 -2.03276 D16 0.53996 0.00000 0.00053 0.00011 0.00063 0.54060 D17 -2.78197 0.00002 0.00095 -0.00007 0.00088 -2.78110 D18 -2.94821 -0.00003 0.00064 0.00018 0.00081 -2.94740 D19 0.01304 0.00000 0.00106 0.00000 0.00106 0.01410 D20 -0.00120 0.00005 0.00020 0.00023 0.00043 -0.00077 D21 2.96279 0.00002 0.00039 0.00008 0.00047 2.96326 D22 -2.96518 0.00002 -0.00017 0.00040 0.00023 -2.96494 D23 -0.00118 -0.00001 0.00002 0.00025 0.00027 -0.00091 D24 -0.54205 0.00001 0.00027 0.00012 0.00039 -0.54166 D25 2.94733 -0.00006 -0.00001 -0.00003 -0.00004 2.94729 D26 2.77989 0.00004 0.00003 0.00027 0.00031 2.78019 D27 -0.01392 -0.00003 -0.00025 0.00012 -0.00013 -0.01405 D28 0.52335 -0.00009 -0.00156 -0.00081 -0.00237 0.52098 D29 2.69008 -0.00010 -0.00147 -0.00103 -0.00250 2.68758 D30 -1.58105 -0.00014 -0.00133 -0.00109 -0.00242 -1.58347 D31 -2.95196 -0.00002 -0.00140 -0.00065 -0.00204 -2.95400 D32 -0.78523 -0.00003 -0.00131 -0.00086 -0.00217 -0.78740 D33 1.22682 -0.00007 -0.00117 -0.00092 -0.00210 1.22472 D34 1.60780 -0.00054 0.00187 0.00076 0.00264 1.61044 D35 -0.59697 -0.00072 0.00177 0.00091 0.00268 -0.59429 D36 -2.61859 -0.00051 0.00140 0.00099 0.00240 -2.61619 D37 -0.38435 -0.00086 -0.00271 -0.00130 -0.00401 -0.38836 D38 -0.00419 -0.00002 0.00058 0.00063 0.00121 -0.00297 D39 2.72015 0.00001 0.00044 0.00035 0.00080 2.72095 D40 -2.72516 -0.00002 0.00026 0.00033 0.00059 -2.72457 D41 -0.00082 0.00000 0.00012 0.00005 0.00017 -0.00065 D42 3.12270 0.00001 -0.00009 0.00002 -0.00007 3.12263 D43 -0.00175 0.00000 -0.00013 -0.00004 -0.00017 -0.00192 D44 0.36876 -0.00001 -0.00059 -0.00021 -0.00080 0.36797 D45 -2.75568 -0.00002 -0.00062 -0.00028 -0.00089 -2.75658 D46 -1.20503 0.00000 0.00174 0.00065 0.00239 -1.20264 D47 2.40501 -0.00005 0.00182 0.00091 0.00273 2.40774 D48 -3.12142 -0.00003 -0.00024 -0.00005 -0.00028 -3.12170 D49 0.00313 0.00000 -0.00007 -0.00005 -0.00012 0.00301 D50 -0.36538 0.00004 -0.00024 -0.00020 -0.00044 -0.36582 D51 2.75917 0.00007 -0.00008 -0.00020 -0.00028 2.75889 D52 0.00370 0.00000 0.00008 0.00001 0.00009 0.00379 D53 -3.12433 -0.00001 0.00006 -0.00004 0.00002 -3.12431 D54 -0.00420 0.00000 -0.00001 0.00002 0.00001 -0.00419 D55 3.12390 0.00003 0.00012 0.00002 0.00014 3.12404 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006124 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-3.594224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421931 -0.561154 -1.236720 2 6 0 -1.011528 -0.436346 -1.621626 3 6 0 -1.971907 -1.236111 -1.036505 4 6 0 -1.774287 -1.659590 0.294228 5 6 0 -0.629204 -1.255548 0.949852 6 6 0 0.635558 -1.021753 0.198649 7 1 0 -1.213226 0.061243 -2.584579 8 1 0 0.890645 -1.309989 -1.935735 9 1 0 0.956352 0.410490 -1.410728 10 1 0 -2.595956 -2.152288 0.836388 11 1 0 -0.526387 -1.410101 2.036616 12 1 0 1.282308 -0.285063 0.745661 13 1 0 1.202633 -1.995157 0.190654 14 1 0 -2.945784 -1.402651 -1.521908 15 6 0 -1.368764 1.294592 -0.311574 16 6 0 -1.170684 0.876092 1.003806 17 1 0 -0.660041 1.822130 -0.953700 18 1 0 -0.272088 1.003903 1.610984 19 6 0 -2.838614 1.443345 -0.511154 20 6 0 -2.514785 0.760559 1.637884 21 8 0 -2.918403 0.459219 2.749205 22 8 0 -3.549703 1.789925 -1.440101 23 8 0 -3.497082 1.108490 0.689083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489474 0.000000 3 C 2.495219 1.379971 0.000000 4 C 2.893741 2.397629 1.410404 0.000000 5 C 2.523523 2.725759 2.397675 1.379966 0.000000 6 C 1.522522 2.523687 2.893170 2.494660 1.489493 7 H 2.208584 1.102523 2.157605 3.400528 3.816703 8 H 1.126530 2.116643 3.001379 3.492395 3.261827 9 H 1.122487 2.152710 3.380243 3.827336 3.295757 10 H 3.992133 3.390678 2.176360 1.100830 2.164515 11 H 3.512086 3.816581 3.400570 2.157640 1.102503 12 H 2.178603 3.299790 3.830213 3.381700 2.153466 13 H 2.168699 3.258336 3.487087 2.997563 2.116372 14 H 3.482952 2.164495 1.100812 2.176413 3.390837 15 C 2.739759 2.200000 2.700698 3.042801 2.939619 16 C 3.101943 2.939509 3.044048 2.701392 2.200000 17 H 2.632642 2.381256 3.328767 3.862802 3.618917 18 H 3.322722 3.615363 3.862156 3.329360 2.381123 19 C 3.895589 2.846863 2.864727 3.377815 3.781541 20 C 4.316778 3.783750 3.381385 2.865461 2.844906 21 O 5.299678 4.852048 4.254598 3.438788 3.379131 22 O 4.619828 3.381060 3.436455 4.249606 4.849339 23 O 4.674943 3.728790 3.286483 3.284235 3.725775 6 7 8 9 10 6 C 0.000000 7 H 3.512442 0.000000 8 H 2.168812 2.593752 0.000000 9 H 2.178147 2.491379 1.800000 0.000000 10 H 3.482456 4.302868 4.533268 4.923033 0.000000 11 H 2.208857 4.898167 4.218717 4.171001 2.504895 12 H 1.122595 4.175898 2.897199 2.289117 4.305310 13 H 1.126567 4.215101 2.255731 2.900382 3.856285 14 H 3.991418 2.504798 3.859796 4.304243 2.499179 15 C 3.105333 2.590733 3.811387 2.719548 3.834683 16 C 2.740913 3.679986 4.203442 3.251313 3.351195 17 H 3.330789 2.463028 3.630315 2.194157 4.769504 18 H 2.630930 4.401943 4.391499 3.315411 3.995234 19 C 4.318611 2.975094 4.849500 4.034574 3.847509 20 C 3.895214 4.473510 5.353025 4.633074 3.022195 21 O 4.618360 5.613846 6.291868 5.685169 3.253123 22 O 5.301646 3.123667 5.437997 4.712561 4.651137 23 O 4.675166 4.126693 5.656046 4.972875 3.386207 11 12 13 14 15 11 H 0.000000 12 H 2.490714 0.000000 13 H 2.596031 1.799668 0.000000 14 H 4.303095 4.926220 4.526952 0.000000 15 C 3.679533 3.262091 4.205563 3.350675 0.000000 16 C 2.590076 2.726186 3.812862 3.837041 1.394490 17 H 4.405357 3.331788 4.398952 3.993331 1.092204 18 H 2.464395 2.196899 3.631322 4.770237 2.232359 19 C 4.469863 4.642088 5.352336 3.022053 1.490778 20 C 2.970602 4.038230 4.848468 3.853508 2.323562 21 O 3.118314 4.713186 5.436275 4.659369 3.530948 22 O 5.609649 5.694863 6.290540 3.250223 2.505079 23 O 4.121186 4.978731 5.654058 3.390906 2.359171 16 17 18 19 20 16 C 0.000000 17 H 2.233287 0.000000 18 H 1.092005 2.719854 0.000000 19 C 2.323547 2.255106 3.359112 0.000000 20 C 1.490641 3.359064 2.256020 2.278031 0.000000 21 O 2.504940 4.546342 2.931759 3.406584 1.220143 22 O 3.530935 2.930490 4.546396 1.220126 3.406559 23 O 2.359065 3.355119 3.355805 1.409354 1.409321 21 22 23 21 O 0.000000 22 O 4.440676 0.000000 23 O 2.236185 2.236191 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403787 -0.759108 -0.508332 2 6 0 1.318070 -1.363276 0.313089 3 6 0 0.824209 -0.707956 1.422583 4 6 0 0.822321 0.702445 1.424689 5 6 0 1.315253 1.362477 0.317584 6 6 0 2.404192 0.763406 -0.503340 7 1 0 1.169550 -2.449526 0.196641 8 1 0 3.382617 -1.127439 -0.089652 9 1 0 2.349045 -1.138644 -1.563288 10 1 0 0.283866 1.244882 2.216936 11 1 0 1.163847 2.448632 0.204197 12 1 0 2.355553 1.150452 -1.555979 13 1 0 3.381214 1.128258 -0.077355 14 1 0 0.287975 -1.254291 2.213633 15 6 0 -0.283041 -0.697121 -1.040677 16 6 0 -0.282797 0.697368 -1.040308 17 1 0 0.176578 -1.360354 -1.776735 18 1 0 0.179648 1.359498 -1.775294 19 6 0 -1.464355 -1.138809 -0.245800 20 6 0 -1.464305 1.139222 -0.246070 21 8 0 -1.942538 2.220605 0.055015 22 8 0 -1.942493 -2.220071 0.055802 23 8 0 -2.151206 0.000297 0.219980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581734 0.8604078 0.6513453 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 468.8346759064 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) = -0.523872025859E-01 A.U. after 11 cycles Convg = 0.7290D-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 0.000027001 -0.000032960 0.000029157 2 6 0.001795657 -0.008887679 -0.006697310 3 6 0.000060184 0.000034841 0.000033067 4 6 -0.000016637 0.000037935 -0.000001390 5 6 0.002801269 -0.010938586 -0.000290612 6 6 0.000057137 -0.000061575 -0.000013151 7 1 0.000013054 -0.000005775 0.000007989 8 1 -0.000008086 0.000015720 0.000002190 9 1 0.000005681 -0.000003680 0.000006589 10 1 -0.000003132 0.000000708 -0.000014567 11 1 0.000023473 -0.000005718 -0.000009364 12 1 -0.000140362 0.000006650 -0.000060376 13 1 -0.000008616 -0.000008703 0.000014740 14 1 -0.000009294 -0.000002794 0.000014118 15 6 -0.001907735 0.008930875 0.006683037 16 6 -0.002748513 0.010924670 0.000072204 17 1 0.000005296 -0.000004231 0.000023721 18 1 0.000019565 0.000049337 0.000171123 19 6 0.000021834 -0.000009904 0.000038430 20 6 0.000027424 -0.000029147 0.000019362 21 8 -0.000004787 -0.000004530 0.000001610 22 8 -0.000012917 0.000000938 -0.000010680 23 8 0.000002502 -0.000006395 -0.000019888 ------------------------------------------------------------------- Cartesian Forces: Max 0.010938586 RMS 0.002717909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011366868 RMS 0.001435618 Search for a local minimum. Step number 24 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.98D-07 DEPred=-3.59D-07 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.60D-02 DXMaxT set to 6.70D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 0 -1 1 1 1 ITU= 0 1 0 0 Eigenvalues --- 0.00130 0.00829 0.01167 0.01241 0.01574 Eigenvalues --- 0.01723 0.02041 0.02107 0.02259 0.02469 Eigenvalues --- 0.02608 0.02758 0.03877 0.04327 0.04699 Eigenvalues --- 0.04832 0.05670 0.05799 0.07158 0.07975 Eigenvalues --- 0.08239 0.09810 0.11512 0.12642 0.14416 Eigenvalues --- 0.14828 0.15620 0.15725 0.16744 0.18053 Eigenvalues --- 0.20754 0.22304 0.23102 0.24872 0.24944 Eigenvalues --- 0.25782 0.27359 0.30909 0.31062 0.31148 Eigenvalues --- 0.31618 0.31834 0.32628 0.33411 0.33647 Eigenvalues --- 0.33714 0.33965 0.34220 0.35019 0.37468 Eigenvalues --- 0.39680 0.42045 0.43039 0.46030 0.50819 Eigenvalues --- 0.53957 0.57311 0.66784 0.96733 0.98009 Eigenvalues --- 1.127721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.03736813D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79210 -0.57816 -0.63800 0.51622 -0.09216 Iteration 1 RMS(Cart)= 0.00167322 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81470 0.00002 -0.00011 0.00002 -0.00009 2.81461 R2 2.87715 -0.00010 0.00017 -0.00018 0.00000 2.87714 R3 2.12883 -0.00002 0.00007 -0.00004 0.00003 2.12886 R4 2.12119 0.00000 -0.00014 0.00005 -0.00009 2.12110 R5 2.60777 0.00002 0.00023 -0.00015 0.00008 2.60785 R6 2.08347 -0.00001 -0.00004 0.00000 -0.00004 2.08343 R7 4.15740 0.01137 0.00000 0.00000 0.00000 4.15740 R8 2.66528 -0.00004 -0.00018 -0.00007 -0.00026 2.66502 R9 2.08023 0.00000 0.00002 -0.00003 -0.00001 2.08022 R10 2.60776 -0.00008 0.00011 -0.00006 0.00005 2.60781 R11 2.08027 -0.00001 0.00002 -0.00002 0.00001 2.08028 R12 2.81473 -0.00012 -0.00023 0.00002 -0.00021 2.81453 R13 2.08343 -0.00001 -0.00005 0.00002 -0.00002 2.08341 R14 4.15740 0.01056 0.00000 0.00000 0.00000 4.15740 R15 2.12140 0.00022 -0.00017 0.00003 -0.00014 2.12125 R16 2.12890 0.00000 0.00004 -0.00005 -0.00001 2.12890 R17 4.15154 0.00048 -0.00079 0.00016 -0.00062 4.15091 R18 2.63520 0.00004 0.00001 -0.00007 -0.00006 2.63514 R19 2.06397 -0.00001 -0.00001 -0.00003 -0.00004 2.06393 R20 2.81716 -0.00002 0.00015 -0.00015 0.00000 2.81716 R21 2.06359 0.00019 0.00014 0.00002 0.00016 2.06375 R22 2.81690 -0.00001 0.00008 -0.00001 0.00007 2.81697 R23 2.30570 0.00002 -0.00001 0.00000 -0.00001 2.30570 R24 2.66329 -0.00001 -0.00005 -0.00006 -0.00012 2.66318 R25 2.30574 0.00000 -0.00005 0.00003 -0.00002 2.30571 R26 2.66323 0.00000 0.00005 -0.00002 0.00003 2.66326 A1 1.98669 -0.00011 -0.00003 0.00001 -0.00002 1.98667 A2 1.87106 0.00001 -0.00016 0.00003 -0.00013 1.87093 A3 1.92368 0.00006 0.00015 0.00004 0.00018 1.92387 A4 1.90235 0.00007 -0.00006 -0.00003 -0.00009 1.90225 A5 1.91900 -0.00001 -0.00003 -0.00003 -0.00006 1.91894 A6 1.85575 -0.00002 0.00014 -0.00001 0.00014 1.85589 A7 2.10788 -0.00002 -0.00031 -0.00002 -0.00033 2.10755 A8 2.02593 0.00000 0.00037 -0.00005 0.00032 2.02626 A9 2.09969 0.00000 -0.00006 0.00001 -0.00005 2.09964 A10 2.06753 0.00006 -0.00009 0.00004 -0.00005 2.06748 A11 2.11344 -0.00001 -0.00009 0.00006 -0.00002 2.11342 A12 2.08814 -0.00005 0.00017 -0.00006 0.00011 2.08825 A13 2.06760 -0.00008 0.00005 0.00003 0.00008 2.06768 A14 2.08803 0.00003 0.00012 -0.00007 0.00005 2.08808 A15 2.11346 0.00005 -0.00014 0.00003 -0.00010 2.11336 A16 2.10708 0.00003 0.00026 0.00003 0.00029 2.10737 A17 2.09978 0.00004 -0.00022 0.00004 -0.00018 2.09960 A18 2.02634 -0.00004 0.00004 -0.00007 -0.00003 2.02631 A19 1.98647 0.00012 -0.00002 0.00005 0.00003 1.98650 A20 1.91951 -0.00025 -0.00022 -0.00016 -0.00037 1.91914 A21 1.90216 0.00015 0.00003 -0.00001 0.00003 1.90218 A22 1.92458 0.00029 -0.00001 -0.00006 -0.00007 1.92451 A23 1.87064 -0.00030 0.00020 0.00005 0.00025 1.87090 A24 1.85509 -0.00002 0.00003 0.00013 0.00016 1.85525 A25 1.74095 0.00179 0.00118 0.00045 0.00162 1.74257 A26 2.22351 -0.00002 0.00026 -0.00009 0.00017 2.22368 A27 1.87159 -0.00001 -0.00004 0.00005 0.00001 1.87160 A28 2.10933 0.00002 -0.00006 0.00010 0.00004 2.10938 A29 2.22212 0.00008 0.00038 0.00013 0.00051 2.22263 A30 1.87174 -0.00001 0.00003 -0.00006 -0.00003 1.87171 A31 2.11127 -0.00006 -0.00048 -0.00021 -0.00070 2.11058 A32 1.86978 0.00072 -0.00151 -0.00080 -0.00232 1.86746 A33 2.35306 0.00000 -0.00017 0.00000 -0.00017 2.35289 A34 1.89962 0.00001 0.00001 0.00003 0.00004 1.89966 A35 2.03039 -0.00001 0.00016 -0.00003 0.00013 2.03052 A36 2.35301 0.00000 0.00002 0.00001 0.00003 2.35304 A37 1.89966 0.00000 -0.00003 0.00002 -0.00001 1.89965 A38 2.03040 0.00000 0.00001 -0.00003 -0.00002 2.03038 A39 1.88215 0.00001 0.00003 -0.00004 -0.00001 1.88214 D1 -0.51472 -0.00009 -0.00192 -0.00037 -0.00229 -0.51701 D2 2.95930 -0.00005 -0.00193 -0.00017 -0.00210 2.95721 D3 1.59040 -0.00005 -0.00213 -0.00039 -0.00252 1.58788 D4 -1.21876 -0.00001 -0.00213 -0.00019 -0.00232 -1.22108 D5 -2.68011 -0.00004 -0.00197 -0.00036 -0.00233 -2.68244 D6 0.79392 0.00001 -0.00198 -0.00016 -0.00214 0.79178 D7 -0.00417 0.00015 0.00223 0.00077 0.00300 -0.00117 D8 -2.17350 -0.00013 0.00244 0.00092 0.00336 -2.17014 D9 2.08251 -0.00005 0.00250 0.00086 0.00336 2.08587 D10 -2.09165 0.00015 0.00250 0.00075 0.00325 -2.08840 D11 2.02220 -0.00013 0.00270 0.00091 0.00361 2.02581 D12 -0.00497 -0.00004 0.00277 0.00084 0.00361 -0.00136 D13 2.16374 0.00014 0.00238 0.00079 0.00318 2.16692 D14 -0.00559 -0.00014 0.00258 0.00095 0.00354 -0.00206 D15 -2.03276 -0.00006 0.00265 0.00089 0.00354 -2.02923 D16 0.54060 0.00000 0.00072 -0.00026 0.00047 0.54106 D17 -2.78110 0.00003 0.00069 0.00004 0.00073 -2.78037 D18 -2.94740 -0.00004 0.00081 -0.00048 0.00033 -2.94706 D19 0.01410 -0.00002 0.00077 -0.00018 0.00059 0.01469 D20 -0.00077 0.00006 0.00001 0.00042 0.00043 -0.00034 D21 2.96326 0.00002 0.00023 0.00034 0.00057 2.96383 D22 -2.96494 0.00003 0.00007 0.00011 0.00018 -2.96476 D23 -0.00091 -0.00001 0.00030 0.00004 0.00033 -0.00058 D24 -0.54166 0.00000 0.00041 0.00005 0.00046 -0.54120 D25 2.94729 -0.00005 0.00011 0.00006 0.00017 2.94746 D26 2.78019 0.00004 0.00015 0.00014 0.00029 2.78049 D27 -0.01405 -0.00002 -0.00014 0.00015 0.00000 -0.01404 D28 0.52098 -0.00008 -0.00162 -0.00067 -0.00229 0.51869 D29 2.68758 -0.00009 -0.00193 -0.00089 -0.00282 2.68476 D30 -1.58347 -0.00014 -0.00179 -0.00073 -0.00252 -1.58600 D31 -2.95400 -0.00001 -0.00139 -0.00066 -0.00205 -2.95605 D32 -0.78740 -0.00002 -0.00170 -0.00088 -0.00258 -0.78998 D33 1.22472 -0.00007 -0.00156 -0.00072 -0.00228 1.22245 D34 1.61044 -0.00055 0.00174 0.00062 0.00237 1.61280 D35 -0.59429 -0.00074 0.00193 0.00071 0.00265 -0.59164 D36 -2.61619 -0.00051 0.00168 0.00061 0.00229 -2.61390 D37 -0.38836 -0.00090 -0.00276 -0.00105 -0.00382 -0.39218 D38 -0.00297 -0.00001 0.00100 0.00061 0.00160 -0.00137 D39 2.72095 0.00001 0.00067 0.00019 0.00086 2.72181 D40 -2.72457 -0.00001 0.00064 0.00041 0.00105 -2.72352 D41 -0.00065 0.00001 0.00031 -0.00001 0.00030 -0.00034 D42 3.12263 0.00000 -0.00030 0.00010 -0.00020 3.12243 D43 -0.00192 -0.00001 -0.00033 0.00001 -0.00032 -0.00224 D44 0.36797 0.00001 -0.00072 -0.00003 -0.00075 0.36722 D45 -2.75658 0.00000 -0.00075 -0.00012 -0.00087 -2.75745 D46 -1.20264 -0.00002 0.00139 0.00024 0.00163 -1.20101 D47 2.40774 -0.00006 0.00161 0.00066 0.00228 2.41001 D48 -3.12170 -0.00003 -0.00048 0.00016 -0.00032 -3.12202 D49 0.00301 -0.00001 -0.00020 0.00001 -0.00019 0.00281 D50 -0.36582 0.00003 -0.00055 -0.00013 -0.00067 -0.36649 D51 2.75889 0.00005 -0.00027 -0.00028 -0.00055 2.75834 D52 0.00379 0.00000 0.00020 0.00000 0.00019 0.00399 D53 -3.12431 0.00000 0.00018 -0.00008 0.00010 -3.12420 D54 -0.00419 0.00000 0.00000 0.00000 -0.00001 -0.00420 D55 3.12404 0.00002 0.00022 -0.00012 0.00009 3.12413 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005720 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-3.420401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421436 -0.562030 -1.237558 2 6 0 -1.012157 -0.435977 -1.621373 3 6 0 -1.972391 -1.235701 -1.035855 4 6 0 -1.773977 -1.659562 0.294495 5 6 0 -0.628604 -1.255609 0.949719 6 6 0 0.635711 -1.020705 0.198328 7 1 0 -1.214516 0.062173 -2.583874 8 1 0 0.888387 -1.312742 -1.935766 9 1 0 0.957110 0.408523 -1.413495 10 1 0 -2.595191 -2.152710 0.836944 11 1 0 -0.525344 -1.410789 2.036339 12 1 0 1.280973 -0.282036 0.744272 13 1 0 1.204614 -1.993047 0.191478 14 1 0 -2.946522 -1.402024 -1.520810 15 6 0 -1.367803 1.294814 -0.310695 16 6 0 -1.170903 0.875798 1.004664 17 1 0 -0.658457 1.822137 -0.952276 18 1 0 -0.273334 1.003875 1.613453 19 6 0 -2.837468 1.443720 -0.511519 20 6 0 -2.515641 0.759679 1.637370 21 8 0 -2.920343 0.457508 2.748059 22 8 0 -3.547537 1.790893 -1.441020 23 8 0 -3.497060 1.108049 0.687801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489427 0.000000 3 C 2.494980 1.380014 0.000000 4 C 2.893372 2.397515 1.410268 0.000000 5 C 2.523454 2.725697 2.397637 1.379992 0.000000 6 C 1.522520 2.523626 2.893377 2.494792 1.489383 7 H 2.208741 1.102502 2.157594 3.400349 3.816559 8 H 1.126546 2.116513 2.999971 3.490348 3.260452 9 H 1.122440 2.152767 3.380541 3.827929 3.296756 10 H 3.991724 3.390647 2.176272 1.100835 2.164480 11 H 3.512148 3.816557 3.400438 2.157544 1.102491 12 H 2.178268 3.298245 3.829192 3.381212 2.153262 13 H 2.168714 3.259596 3.489023 2.998972 2.116467 14 H 3.482666 2.164516 1.100807 2.176354 3.390825 15 C 2.740131 2.200000 2.700905 3.042954 2.939339 16 C 3.103297 2.939733 3.043769 2.701127 2.200000 17 H 2.632832 2.381570 3.329232 3.862778 3.618148 18 H 3.326112 3.617061 3.862813 3.329486 2.381601 19 C 3.894948 2.845487 2.864015 3.378021 3.781623 20 C 4.317239 3.782786 3.379763 2.864630 2.845199 21 O 5.300197 4.850921 4.252479 3.437458 3.379477 22 O 4.618484 3.379295 3.435915 4.250078 4.849430 23 O 4.674481 3.727069 3.284625 3.283804 3.726059 6 7 8 9 10 6 C 0.000000 7 H 3.512352 0.000000 8 H 2.168752 2.594733 0.000000 9 H 2.178064 2.491125 1.800067 0.000000 10 H 3.482527 4.302785 4.530869 4.923741 0.000000 11 H 2.208732 4.898055 4.217329 4.172400 2.504648 12 H 1.122519 4.174027 2.898117 2.288606 4.304957 13 H 1.126564 4.216479 2.255655 2.899092 3.857543 14 H 3.991646 2.504760 3.858327 4.304409 2.499193 15 C 3.103998 2.590413 3.811902 2.721562 3.835228 16 C 2.740576 3.679877 4.204345 3.254886 3.350908 17 H 3.328741 2.463491 3.631453 2.195697 4.769870 18 H 2.632084 4.403428 4.394686 3.321272 3.994748 19 C 4.317435 2.972760 4.848562 4.035345 3.848553 20 C 3.895078 4.471951 5.352536 4.635848 3.021427 21 O 4.618632 5.612098 6.291139 5.688196 3.251358 22 O 5.300199 3.120509 5.436428 4.712064 4.652751 23 O 4.674502 4.124041 5.654686 4.974375 3.386467 11 12 13 14 15 11 H 0.000000 12 H 2.491245 0.000000 13 H 2.595244 1.799714 0.000000 14 H 4.302963 4.925107 4.529146 0.000000 15 C 3.679483 3.258132 4.204704 3.351069 0.000000 16 C 2.590286 2.723983 3.812431 3.836576 1.394459 17 H 4.404697 3.326742 4.397140 3.994207 1.092185 18 H 2.464335 2.196568 3.631512 4.770522 2.232678 19 C 4.470539 4.638620 5.352009 3.021394 1.490777 20 C 2.971766 4.036963 4.848547 3.851327 2.323545 21 O 3.119792 4.713082 5.436598 4.656371 3.530926 22 O 5.610387 5.690962 6.290166 3.249970 2.504989 23 O 4.122402 4.976457 5.654102 3.388439 2.359154 16 17 18 19 20 16 C 0.000000 17 H 2.233333 0.000000 18 H 1.092089 2.720448 0.000000 19 C 2.323528 2.255117 3.359129 0.000000 20 C 1.490678 3.359199 2.255692 2.277984 0.000000 21 O 2.504981 4.546518 2.931297 3.406514 1.220131 22 O 3.530886 2.930295 4.546384 1.220123 3.406567 23 O 2.359098 3.355211 3.355606 1.409292 1.409335 21 22 23 21 O 0.000000 22 O 4.440684 0.000000 23 O 2.236174 2.236225 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404038 0.760015 -0.506289 2 6 0 -1.317094 1.362828 0.314418 3 6 0 -0.823064 0.706174 1.423102 4 6 0 -0.822150 -0.704094 1.423898 5 6 0 -1.315646 -1.362868 0.316263 6 6 0 -2.403792 -0.762504 -0.504569 7 1 0 -1.167610 2.449008 0.198752 8 1 0 -3.382194 1.126934 -0.084759 9 1 0 -2.351579 1.141758 -1.560515 10 1 0 -0.284112 -1.247686 2.215642 11 1 0 -1.165011 -2.449045 0.202184 12 1 0 -2.353375 -1.146845 -1.558034 13 1 0 -3.381293 -1.128717 -0.080866 14 1 0 -0.286258 1.251506 2.214448 15 6 0 0.282659 0.696929 -1.041077 16 6 0 0.283032 -0.697530 -1.040776 17 1 0 -0.177499 1.360128 -1.776800 18 1 0 -0.178109 -1.360320 -1.776110 19 6 0 1.463670 1.139111 -0.246027 20 6 0 1.464429 -1.138873 -0.246021 21 8 0 1.942903 -2.220021 0.055481 22 8 0 1.941231 2.220663 0.055436 23 8 0 2.150741 0.000376 0.220149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581811 0.8606442 0.6514883 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 468.8536982509 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) = -0.523877446073E-01 A.U. after 18 cycles Convg = 0.4147D-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 0.000035903 -0.000056777 0.000011813 2 6 0.001754058 -0.008875525 -0.006688163 3 6 0.000052751 0.000060408 -0.000082052 4 6 0.000003593 -0.000022767 0.000098017 5 6 0.002731697 -0.010923008 -0.000252020 6 6 0.000095227 -0.000058032 -0.000071736 7 1 0.000028324 -0.000007859 -0.000008428 8 1 -0.000003088 0.000029227 -0.000007207 9 1 0.000004881 0.000018637 -0.000003677 10 1 -0.000006919 0.000001837 -0.000011685 11 1 0.000028631 0.000001585 0.000006470 12 1 -0.000088981 0.000018204 -0.000005269 13 1 -0.000015276 -0.000004599 0.000018189 14 1 -0.000020128 0.000005406 0.000017922 15 6 -0.001902298 0.008906295 0.006652687 16 6 -0.002731630 0.010914739 0.000188929 17 1 0.000020182 0.000000259 0.000031987 18 1 0.000007407 0.000023895 0.000093505 19 6 0.000058245 -0.000007182 0.000012085 20 6 0.000019488 -0.000027939 -0.000007452 21 8 -0.000008769 -0.000003268 0.000020284 22 8 -0.000041569 0.000009715 -0.000023126 23 8 -0.000021728 -0.000003252 0.000008925 ------------------------------------------------------------------- Cartesian Forces: Max 0.010923008 RMS 0.002711560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011364410 RMS 0.001434555 Search for a local minimum. Step number 25 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -5.42D-07 DEPred=-3.42D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.52D-02 DXMaxT set to 6.70D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 0 -1 1 1 ITU= 1 0 1 0 0 Eigenvalues --- 0.00117 0.00832 0.01167 0.01230 0.01627 Eigenvalues --- 0.01728 0.01958 0.02139 0.02266 0.02496 Eigenvalues --- 0.02616 0.02741 0.03842 0.04040 0.04671 Eigenvalues --- 0.04806 0.05321 0.05808 0.06959 0.07821 Eigenvalues --- 0.08240 0.09999 0.11376 0.12427 0.14409 Eigenvalues --- 0.14845 0.15605 0.15734 0.16083 0.16884 Eigenvalues --- 0.20489 0.22278 0.23173 0.24908 0.25001 Eigenvalues --- 0.25728 0.27464 0.30904 0.31124 0.31149 Eigenvalues --- 0.31654 0.31952 0.32667 0.33446 0.33607 Eigenvalues --- 0.33710 0.33968 0.34189 0.35030 0.37764 Eigenvalues --- 0.41347 0.42569 0.43126 0.47410 0.51381 Eigenvalues --- 0.54506 0.57865 0.65989 0.87303 0.97418 Eigenvalues --- 1.077091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.93831431D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69204 -0.50025 -0.80556 0.79264 -0.17886 Iteration 1 RMS(Cart)= 0.00085578 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81461 0.00004 0.00005 -0.00001 0.00004 2.81465 R2 2.87714 -0.00006 0.00003 -0.00004 -0.00001 2.87714 R3 2.12886 -0.00002 -0.00002 -0.00001 -0.00003 2.12883 R4 2.12110 0.00002 0.00000 0.00002 0.00002 2.12113 R5 2.60785 0.00002 0.00001 0.00000 0.00002 2.60787 R6 2.08343 0.00000 -0.00004 0.00003 0.00000 2.08342 R7 4.15740 0.01136 0.00000 0.00000 0.00000 4.15740 R8 2.66502 0.00008 -0.00006 0.00016 0.00010 2.66512 R9 2.08022 0.00001 0.00002 0.00002 0.00004 2.08026 R10 2.60781 -0.00007 0.00002 -0.00003 -0.00001 2.60780 R11 2.08028 0.00000 -0.00002 0.00002 0.00000 2.08028 R12 2.81453 -0.00004 -0.00009 0.00013 0.00004 2.81457 R13 2.08341 0.00001 -0.00001 0.00002 0.00001 2.08341 R14 4.15740 0.01055 0.00000 0.00000 0.00000 4.15740 R15 2.12125 0.00026 -0.00006 -0.00004 -0.00010 2.12115 R16 2.12890 0.00000 -0.00001 -0.00004 -0.00005 2.12885 R17 4.15091 0.00047 -0.00085 0.00044 -0.00041 4.15050 R18 2.63514 0.00007 0.00002 0.00002 0.00004 2.63519 R19 2.06393 -0.00001 -0.00003 0.00002 -0.00001 2.06392 R20 2.81716 0.00000 0.00000 0.00003 0.00003 2.81719 R21 2.06375 0.00015 0.00015 -0.00002 0.00013 2.06388 R22 2.81697 0.00000 0.00007 0.00002 0.00009 2.81706 R23 2.30570 0.00004 0.00001 0.00003 0.00003 2.30573 R24 2.66318 0.00002 -0.00005 0.00007 0.00002 2.66320 R25 2.30571 0.00002 0.00002 -0.00002 0.00000 2.30571 R26 2.66326 0.00001 0.00007 -0.00002 0.00004 2.66330 A1 1.98667 -0.00010 -0.00004 -0.00001 -0.00004 1.98662 A2 1.87093 0.00000 -0.00004 0.00002 -0.00002 1.87091 A3 1.92387 0.00005 0.00000 -0.00006 -0.00006 1.92381 A4 1.90225 0.00008 0.00014 0.00006 0.00020 1.90245 A5 1.91894 -0.00001 -0.00005 0.00000 -0.00006 1.91888 A6 1.85589 -0.00002 0.00000 -0.00001 -0.00002 1.85587 A7 2.10755 -0.00002 -0.00013 0.00005 -0.00008 2.10747 A8 2.02626 -0.00001 0.00000 -0.00008 -0.00008 2.02618 A9 2.09964 0.00002 0.00004 0.00007 0.00011 2.09974 A10 2.06748 0.00006 0.00004 0.00000 0.00004 2.06752 A11 2.11342 -0.00001 0.00005 0.00000 0.00006 2.11348 A12 2.08825 -0.00005 -0.00005 -0.00007 -0.00013 2.08813 A13 2.06768 -0.00009 -0.00004 -0.00002 -0.00005 2.06763 A14 2.08808 0.00003 -0.00002 -0.00001 -0.00003 2.08806 A15 2.11336 0.00005 0.00005 0.00004 0.00009 2.11345 A16 2.10737 0.00002 0.00014 0.00006 0.00021 2.10757 A17 2.09960 0.00004 0.00003 0.00004 0.00008 2.09968 A18 2.02631 -0.00004 -0.00017 -0.00003 -0.00020 2.02611 A19 1.98650 0.00012 0.00001 0.00005 0.00006 1.98656 A20 1.91914 -0.00024 -0.00022 0.00002 -0.00020 1.91893 A21 1.90218 0.00015 0.00022 0.00006 0.00028 1.90246 A22 1.92451 0.00029 -0.00029 -0.00026 -0.00054 1.92397 A23 1.87090 -0.00030 0.00005 0.00009 0.00014 1.87104 A24 1.85525 -0.00003 0.00026 0.00005 0.00031 1.85556 A25 1.74257 0.00177 0.00112 0.00022 0.00134 1.74390 A26 2.22368 -0.00004 -0.00006 -0.00011 -0.00017 2.22352 A27 1.87160 0.00000 0.00001 -0.00001 0.00000 1.87160 A28 2.10938 0.00003 0.00015 0.00009 0.00024 2.10962 A29 2.22263 0.00006 0.00029 0.00018 0.00046 2.22309 A30 1.87171 -0.00001 -0.00002 0.00002 0.00000 1.87171 A31 2.11058 -0.00004 -0.00049 -0.00011 -0.00059 2.10999 A32 1.86746 0.00078 -0.00119 -0.00035 -0.00154 1.86592 A33 2.35289 0.00002 -0.00005 0.00005 0.00000 2.35289 A34 1.89966 0.00000 0.00002 -0.00002 0.00000 1.89967 A35 2.03052 -0.00002 0.00003 -0.00003 0.00000 2.03052 A36 2.35304 0.00000 0.00004 0.00000 0.00004 2.35309 A37 1.89965 0.00000 -0.00003 0.00000 -0.00003 1.89963 A38 2.03038 0.00000 -0.00002 0.00001 -0.00001 2.03037 A39 1.88214 0.00001 0.00001 0.00001 0.00002 1.88216 D1 -0.51701 -0.00009 -0.00082 -0.00001 -0.00083 -0.51784 D2 2.95721 -0.00005 -0.00052 -0.00016 -0.00068 2.95653 D3 1.58788 -0.00005 -0.00070 0.00008 -0.00062 1.58726 D4 -1.22108 0.00000 -0.00040 -0.00007 -0.00046 -1.22155 D5 -2.68244 -0.00004 -0.00072 0.00005 -0.00068 -2.68312 D6 0.79178 0.00000 -0.00042 -0.00010 -0.00052 0.79126 D7 -0.00117 0.00015 0.00111 0.00013 0.00124 0.00007 D8 -2.17014 -0.00014 0.00164 0.00042 0.00207 -2.16807 D9 2.08587 -0.00005 0.00133 0.00032 0.00165 2.08752 D10 -2.08840 0.00015 0.00108 0.00006 0.00114 -2.08726 D11 2.02581 -0.00013 0.00162 0.00036 0.00198 2.02779 D12 -0.00136 -0.00005 0.00131 0.00025 0.00156 0.00020 D13 2.16692 0.00013 0.00104 0.00005 0.00108 2.16800 D14 -0.00206 -0.00015 0.00158 0.00034 0.00192 -0.00014 D15 -2.02923 -0.00007 0.00126 0.00023 0.00150 -2.02773 D16 0.54106 0.00000 0.00012 0.00001 0.00013 0.54119 D17 -2.78037 0.00003 0.00036 -0.00045 -0.00010 -2.78046 D18 -2.94706 -0.00005 -0.00021 0.00013 -0.00007 -2.94714 D19 0.01469 -0.00003 0.00003 -0.00032 -0.00029 0.01440 D20 -0.00034 0.00006 0.00023 -0.00013 0.00010 -0.00024 D21 2.96383 0.00002 0.00023 -0.00005 0.00019 2.96402 D22 -2.96476 0.00003 -0.00002 0.00031 0.00030 -2.96446 D23 -0.00058 0.00000 -0.00001 0.00040 0.00039 -0.00020 D24 -0.54120 0.00000 0.00009 0.00030 0.00038 -0.54081 D25 2.94746 -0.00005 0.00009 0.00006 0.00015 2.94761 D26 2.78049 0.00004 0.00009 0.00022 0.00031 2.78079 D27 -0.01404 -0.00001 0.00010 -0.00002 0.00007 -0.01397 D28 0.51869 -0.00007 -0.00080 -0.00027 -0.00107 0.51762 D29 2.68476 -0.00008 -0.00130 -0.00042 -0.00171 2.68305 D30 -1.58600 -0.00013 -0.00111 -0.00044 -0.00155 -1.58755 D31 -2.95605 -0.00001 -0.00077 -0.00003 -0.00079 -2.95685 D32 -0.78998 -0.00001 -0.00127 -0.00017 -0.00144 -0.79142 D33 1.22245 -0.00006 -0.00108 -0.00019 -0.00128 1.22117 D34 1.61280 -0.00055 0.00055 0.00030 0.00086 1.61366 D35 -0.59164 -0.00074 0.00090 0.00042 0.00132 -0.59032 D36 -2.61390 -0.00051 0.00084 0.00041 0.00126 -2.61264 D37 -0.39218 -0.00085 -0.00105 -0.00071 -0.00176 -0.39394 D38 -0.00137 -0.00001 0.00101 0.00010 0.00111 -0.00026 D39 2.72181 0.00001 0.00033 0.00029 0.00062 2.72243 D40 -2.72352 -0.00001 0.00070 0.00013 0.00084 -2.72268 D41 -0.00034 0.00002 0.00003 0.00032 0.00035 0.00001 D42 3.12243 -0.00001 0.00017 -0.00052 -0.00035 3.12207 D43 -0.00224 -0.00001 -0.00008 -0.00026 -0.00034 -0.00258 D44 0.36722 0.00001 -0.00005 -0.00044 -0.00049 0.36673 D45 -2.75745 0.00001 -0.00030 -0.00017 -0.00048 -2.75792 D46 -1.20101 0.00002 -0.00026 0.00059 0.00033 -1.20068 D47 2.41001 -0.00002 0.00037 0.00034 0.00071 2.41072 D48 -3.12202 -0.00002 0.00008 -0.00041 -0.00033 -3.12235 D49 0.00281 -0.00001 0.00004 -0.00029 -0.00025 0.00257 D50 -0.36649 0.00003 -0.00033 -0.00016 -0.00049 -0.36698 D51 2.75834 0.00003 -0.00037 -0.00003 -0.00041 2.75794 D52 0.00399 0.00000 0.00011 0.00008 0.00018 0.00417 D53 -3.12420 0.00000 -0.00009 0.00028 0.00019 -3.12401 D54 -0.00420 0.00001 -0.00009 0.00012 0.00003 -0.00417 D55 3.12413 0.00001 -0.00013 0.00022 0.00010 3.12423 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002964 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.411278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421299 -0.562567 -1.237988 2 6 0 -1.012402 -0.435858 -1.621269 3 6 0 -1.972687 -1.235307 -1.035440 4 6 0 -1.773980 -1.659316 0.294877 5 6 0 -0.628307 -1.255633 0.949734 6 6 0 0.635842 -1.020421 0.198116 7 1 0 -1.214810 0.062381 -2.583712 8 1 0 0.887499 -1.313866 -1.936041 9 1 0 0.957428 0.407610 -1.414679 10 1 0 -2.595143 -2.152385 0.837480 11 1 0 -0.524582 -1.410969 2.036291 12 1 0 1.279998 -0.280615 0.743714 13 1 0 1.205606 -1.992235 0.192063 14 1 0 -2.947151 -1.401185 -1.519925 15 6 0 -1.367366 1.294998 -0.310491 16 6 0 -1.170901 0.875694 1.004865 17 1 0 -0.657633 1.822313 -0.951639 18 1 0 -0.273985 1.004111 1.614669 19 6 0 -2.836986 1.443835 -0.511810 20 6 0 -2.515924 0.758848 1.636939 21 8 0 -2.921074 0.455939 2.747262 22 8 0 -3.546740 1.791459 -1.441406 23 8 0 -3.497016 1.107405 0.687068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489449 0.000000 3 C 2.494950 1.380023 0.000000 4 C 2.893404 2.397596 1.410322 0.000000 5 C 2.523517 2.725732 2.397642 1.379988 0.000000 6 C 1.522515 2.523605 2.893486 2.494954 1.489405 7 H 2.208707 1.102501 2.157666 3.400469 3.816594 8 H 1.126530 2.116507 2.999653 3.489957 3.260177 9 H 1.122451 2.152753 3.380617 3.828231 3.297177 10 H 3.991743 3.390720 2.176306 1.100837 2.164535 11 H 3.512176 3.816616 3.400500 2.157591 1.102495 12 H 2.178073 3.297323 3.828418 3.380689 2.152843 13 H 2.168901 3.260374 3.490165 2.999890 2.116574 14 H 3.482704 2.164574 1.100827 2.176342 3.390787 15 C 2.740460 2.200000 2.700817 3.042989 2.939404 16 C 3.103882 2.939705 3.043358 2.700753 2.200000 17 H 2.633200 2.381932 3.329479 3.862871 3.617987 18 H 3.327996 3.618020 3.863116 3.329518 2.382043 19 C 3.894792 2.844864 2.863390 3.377909 3.781732 20 C 4.317247 3.782039 3.378368 2.863412 2.844904 21 O 5.300097 4.849989 4.250716 3.435742 3.378960 22 O 4.618241 3.378781 3.435660 4.250318 4.849697 23 O 4.674168 3.726042 3.283125 3.282897 3.725914 6 7 8 9 10 6 C 0.000000 7 H 3.512255 0.000000 8 H 2.168886 2.594848 0.000000 9 H 2.178025 2.490871 1.800052 0.000000 10 H 3.482728 4.302913 4.530378 4.924079 0.000000 11 H 2.208620 4.898123 4.216969 4.172863 2.504809 12 H 1.122465 4.172946 2.898750 2.288311 4.304536 13 H 1.126540 4.217201 2.256147 2.898701 3.858485 14 H 3.991802 2.504931 3.858150 4.304480 2.499113 15 C 3.103657 2.590396 3.812217 2.722380 3.835326 16 C 2.740513 3.679849 4.204772 3.256237 3.350484 17 H 3.328084 2.464035 3.632092 2.196409 4.770022 18 H 2.633085 4.404363 4.396545 3.324025 3.994404 19 C 4.317069 2.971978 4.848209 4.035655 3.848619 20 C 3.894822 4.471226 5.352160 4.636800 3.020047 21 O 4.618380 5.611196 6.290530 5.689189 3.249131 22 O 5.299876 3.119691 5.436008 4.712035 4.653252 23 O 4.674102 4.122929 5.653957 4.974849 3.385591 11 12 13 14 15 11 H 0.000000 12 H 2.490977 0.000000 13 H 2.594726 1.799861 0.000000 14 H 4.302977 4.924279 4.530522 0.000000 15 C 3.679665 3.256139 4.204599 3.350799 0.000000 16 C 2.590444 2.722527 3.812276 3.835858 1.394481 17 H 4.404491 3.324295 4.396645 3.994469 1.092178 18 H 2.464382 2.196349 3.631955 4.770424 2.233011 19 C 4.471011 4.636768 5.352062 3.020360 1.490793 20 C 2.972041 4.035760 4.848290 3.849349 2.323603 21 O 3.119936 4.712295 5.436184 4.653867 3.530989 22 O 5.611004 5.689080 6.290417 3.249407 2.505017 23 O 4.122860 4.974904 5.653977 3.386176 2.359179 16 17 18 19 20 16 C 0.000000 17 H 2.233257 0.000000 18 H 1.092159 2.720768 0.000000 19 C 2.323558 2.255277 3.359202 0.000000 20 C 1.490724 3.359307 2.255425 2.278028 0.000000 21 O 2.505045 4.546649 2.930928 3.406546 1.220130 22 O 3.530931 2.930489 4.546475 1.220140 3.406622 23 O 2.359131 3.355377 3.355450 1.409302 1.409358 21 22 23 21 O 0.000000 22 O 4.440722 0.000000 23 O 2.236184 2.236248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404147 0.760976 -0.504937 2 6 0 -1.316318 1.362813 0.315355 3 6 0 -0.821933 0.705238 1.423345 4 6 0 -0.821641 -0.705084 1.423308 5 6 0 -1.315983 -1.362918 0.315497 6 6 0 -2.403927 -0.761539 -0.504898 7 1 0 -1.166523 2.449005 0.200210 8 1 0 -3.381823 1.127654 -0.082129 9 1 0 -2.352593 1.143825 -1.558818 10 1 0 -0.283516 -1.249357 2.214529 11 1 0 -1.166069 -2.449118 0.200643 12 1 0 -2.352411 -1.144486 -1.558759 13 1 0 -3.381586 -1.128493 -0.082263 14 1 0 -0.284216 1.249756 2.214661 15 6 0 0.282555 0.697151 -1.041295 16 6 0 0.282816 -0.697329 -1.041277 17 1 0 -0.177790 1.360389 -1.776857 18 1 0 -0.177614 -1.360379 -1.776927 19 6 0 1.463599 1.139082 -0.246124 20 6 0 1.463921 -1.138946 -0.246153 21 8 0 1.942071 -2.220175 0.055564 22 8 0 1.941416 2.220547 0.055316 23 8 0 2.150324 0.000194 0.220219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581804 0.8608385 0.6515869 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 468.8670821453 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) = -0.523880517948E-01 A.U. after 10 cycles Convg = 0.4646D-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 0.000011093 -0.000043482 0.000017636 2 6 0.001761559 -0.008898209 -0.006679361 3 6 0.000042418 0.000056535 -0.000047984 4 6 0.000026605 -0.000018506 0.000035799 5 6 0.002725797 -0.010928692 -0.000267534 6 6 0.000039905 -0.000031596 -0.000065831 7 1 0.000017333 -0.000009092 -0.000006006 8 1 -0.000000172 0.000017114 0.000000688 9 1 0.000003257 0.000014779 -0.000002375 10 1 -0.000000859 0.000005743 -0.000009398 11 1 0.000014689 0.000000671 0.000006862 12 1 -0.000017431 0.000022429 0.000009517 13 1 -0.000016120 0.000004768 0.000003772 14 1 -0.000003163 0.000005174 0.000014510 15 6 -0.001888119 0.008884830 0.006706207 16 6 -0.002761683 0.010926686 0.000256809 17 1 0.000009131 -0.000000874 0.000021273 18 1 -0.000002298 0.000003864 0.000019989 19 6 0.000059113 -0.000004977 0.000005671 20 6 0.000011018 -0.000008020 -0.000053328 21 8 -0.000006491 0.000001698 0.000021124 22 8 -0.000019189 -0.000002922 0.000004404 23 8 -0.000006393 0.000002078 0.000007556 ------------------------------------------------------------------- Cartesian Forces: Max 0.010928692 RMS 0.002714499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011370337 RMS 0.001435419 Search for a local minimum. Step number 26 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.07D-07 DEPred=-1.41D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 7.39D-03 DXMaxT set to 6.70D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 0 -1 1 ITU= 1 1 0 1 0 0 Eigenvalues --- 0.00121 0.00835 0.01166 0.01233 0.01637 Eigenvalues --- 0.01739 0.01771 0.02123 0.02286 0.02554 Eigenvalues --- 0.02659 0.02685 0.03820 0.03886 0.04647 Eigenvalues --- 0.04778 0.04990 0.05806 0.06705 0.07731 Eigenvalues --- 0.08226 0.09954 0.11181 0.12380 0.14322 Eigenvalues --- 0.14525 0.14920 0.15653 0.15753 0.17128 Eigenvalues --- 0.20515 0.22332 0.23127 0.24832 0.24984 Eigenvalues --- 0.25816 0.27380 0.30884 0.31007 0.31134 Eigenvalues --- 0.31557 0.31904 0.32504 0.33454 0.33587 Eigenvalues --- 0.33712 0.33962 0.34542 0.35396 0.37386 Eigenvalues --- 0.40708 0.42674 0.43181 0.48144 0.52200 Eigenvalues --- 0.53373 0.57576 0.65244 0.80695 0.97465 Eigenvalues --- 1.043311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.85568075D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39338 -0.20306 -0.58561 0.42541 -0.03011 Iteration 1 RMS(Cart)= 0.00024484 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81465 0.00002 0.00004 -0.00001 0.00003 2.81468 R2 2.87714 -0.00007 -0.00013 0.00005 -0.00008 2.87705 R3 2.12883 -0.00001 -0.00005 0.00001 -0.00004 2.12879 R4 2.12113 0.00001 0.00004 0.00001 0.00005 2.12118 R5 2.60787 0.00000 -0.00008 -0.00004 -0.00012 2.60775 R6 2.08342 0.00000 0.00000 0.00000 0.00000 2.08342 R7 4.15740 0.01137 0.00000 0.00000 0.00000 4.15740 R8 2.66512 0.00003 0.00005 0.00001 0.00006 2.66518 R9 2.08026 0.00000 0.00001 -0.00001 0.00000 2.08026 R10 2.60780 -0.00008 -0.00004 -0.00003 -0.00007 2.60773 R11 2.08028 -0.00001 -0.00001 -0.00001 -0.00002 2.08026 R12 2.81457 -0.00004 0.00006 0.00002 0.00008 2.81464 R13 2.08341 0.00001 0.00001 0.00000 0.00001 2.08343 R14 4.15740 0.01056 0.00000 0.00000 0.00000 4.15740 R15 2.12115 0.00030 -0.00001 0.00005 0.00003 2.12119 R16 2.12885 -0.00001 -0.00004 -0.00002 -0.00006 2.12879 R17 4.15050 0.00046 -0.00013 0.00025 0.00012 4.15062 R18 2.63519 0.00002 0.00001 -0.00001 0.00000 2.63518 R19 2.06392 -0.00001 -0.00001 0.00000 -0.00002 2.06390 R20 2.81719 -0.00003 -0.00005 -0.00004 -0.00010 2.81709 R21 2.06388 0.00010 0.00005 -0.00001 0.00004 2.06392 R22 2.81706 -0.00001 -0.00001 0.00002 0.00001 2.81707 R23 2.30573 0.00001 0.00002 -0.00001 0.00001 2.30574 R24 2.66320 0.00000 0.00001 0.00000 0.00001 2.66320 R25 2.30571 0.00002 0.00001 0.00001 0.00002 2.30573 R26 2.66330 -0.00001 -0.00001 -0.00001 -0.00002 2.66328 A1 1.98662 -0.00008 -0.00002 -0.00001 -0.00003 1.98660 A2 1.87091 -0.00001 0.00005 0.00001 0.00007 1.87098 A3 1.92381 0.00005 -0.00006 -0.00005 -0.00011 1.92369 A4 1.90245 0.00007 0.00011 0.00006 0.00017 1.90262 A5 1.91888 -0.00002 -0.00004 0.00000 -0.00003 1.91885 A6 1.85587 -0.00001 -0.00004 -0.00002 -0.00006 1.85582 A7 2.10747 -0.00002 0.00005 0.00001 0.00005 2.10753 A8 2.02618 0.00000 -0.00016 -0.00002 -0.00018 2.02600 A9 2.09974 0.00001 0.00007 0.00002 0.00009 2.09984 A10 2.06752 0.00006 0.00005 0.00001 0.00005 2.06758 A11 2.11348 -0.00001 0.00006 0.00002 0.00008 2.11355 A12 2.08813 -0.00004 -0.00013 -0.00002 -0.00014 2.08798 A13 2.06763 -0.00007 -0.00005 0.00001 -0.00004 2.06758 A14 2.08806 0.00002 -0.00005 -0.00003 -0.00009 2.08797 A15 2.11345 0.00004 0.00011 -0.00002 0.00009 2.11354 A16 2.10757 0.00001 0.00002 -0.00003 0.00000 2.10757 A17 2.09968 0.00003 0.00011 0.00003 0.00014 2.09982 A18 2.02611 -0.00003 -0.00013 -0.00001 -0.00014 2.02597 A19 1.98656 0.00010 0.00004 0.00000 0.00004 1.98660 A20 1.91893 -0.00025 -0.00008 0.00001 -0.00008 1.91886 A21 1.90246 0.00015 0.00013 0.00002 0.00015 1.90261 A22 1.92397 0.00033 -0.00027 0.00001 -0.00026 1.92371 A23 1.87104 -0.00029 0.00002 -0.00007 -0.00004 1.87099 A24 1.85556 -0.00005 0.00018 0.00003 0.00021 1.85578 A25 1.74390 0.00178 0.00037 -0.00001 0.00036 1.74426 A26 2.22352 -0.00002 -0.00018 -0.00001 -0.00019 2.22333 A27 1.87160 0.00000 0.00001 0.00005 0.00005 1.87165 A28 2.10962 0.00002 0.00014 0.00005 0.00019 2.10982 A29 2.22309 0.00003 0.00014 0.00002 0.00017 2.22326 A30 1.87171 -0.00001 0.00000 -0.00006 -0.00006 1.87165 A31 2.10999 -0.00001 -0.00018 -0.00001 -0.00019 2.10979 A32 1.86592 0.00081 -0.00033 -0.00011 -0.00044 1.86548 A33 2.35289 0.00002 0.00004 0.00005 0.00009 2.35298 A34 1.89967 0.00000 0.00001 0.00000 0.00000 1.89967 A35 2.03052 -0.00002 -0.00005 -0.00005 -0.00010 2.03042 A36 2.35309 -0.00001 0.00002 -0.00003 -0.00001 2.35307 A37 1.89963 0.00001 0.00000 0.00004 0.00004 1.89966 A38 2.03037 0.00000 -0.00001 -0.00001 -0.00002 2.03035 A39 1.88216 0.00000 0.00000 -0.00002 -0.00003 1.88213 D1 -0.51784 -0.00009 0.00018 -0.00012 0.00006 -0.51779 D2 2.95653 -0.00004 0.00029 -0.00016 0.00013 2.95666 D3 1.58726 -0.00006 0.00034 -0.00004 0.00030 1.58756 D4 -1.22155 -0.00001 0.00045 -0.00008 0.00037 -1.22118 D5 -2.68312 -0.00005 0.00029 -0.00008 0.00021 -2.68291 D6 0.79126 0.00000 0.00040 -0.00012 0.00028 0.79154 D7 0.00007 0.00015 -0.00011 0.00022 0.00011 0.00018 D8 -2.16807 -0.00017 0.00028 0.00020 0.00048 -2.16759 D9 2.08752 -0.00006 0.00003 0.00015 0.00018 2.08771 D10 -2.08726 0.00016 -0.00025 0.00017 -0.00008 -2.08733 D11 2.02779 -0.00016 0.00014 0.00015 0.00029 2.02808 D12 0.00020 -0.00005 -0.00010 0.00010 0.00000 0.00020 D13 2.16800 0.00014 -0.00024 0.00016 -0.00009 2.16791 D14 -0.00014 -0.00017 0.00015 0.00013 0.00028 0.00015 D15 -2.02773 -0.00006 -0.00009 0.00008 -0.00001 -2.02774 D16 0.54119 0.00000 -0.00010 -0.00015 -0.00025 0.54094 D17 -2.78046 0.00003 -0.00023 -0.00010 -0.00033 -2.78080 D18 -2.94714 -0.00005 -0.00026 -0.00012 -0.00038 -2.94751 D19 0.01440 -0.00002 -0.00039 -0.00007 -0.00046 0.01394 D20 -0.00024 0.00007 -0.00003 0.00030 0.00027 0.00003 D21 2.96402 0.00002 0.00002 0.00005 0.00007 2.96409 D22 -2.96446 0.00003 0.00008 0.00025 0.00033 -2.96413 D23 -0.00020 -0.00001 0.00013 0.00000 0.00013 -0.00007 D24 -0.54081 -0.00001 0.00010 -0.00018 -0.00008 -0.54089 D25 2.94761 -0.00006 0.00011 -0.00014 -0.00003 2.94758 D26 2.78079 0.00004 0.00007 0.00008 0.00015 2.78094 D27 -0.01397 -0.00001 0.00007 0.00012 0.00020 -0.01377 D28 0.51762 -0.00008 0.00000 -0.00010 -0.00010 0.51752 D29 2.68305 -0.00007 -0.00030 -0.00008 -0.00038 2.68267 D30 -1.58755 -0.00012 -0.00021 -0.00008 -0.00028 -1.58783 D31 -2.95685 -0.00002 0.00004 -0.00013 -0.00010 -2.95694 D32 -0.79142 -0.00001 -0.00026 -0.00011 -0.00037 -0.79179 D33 1.22117 -0.00006 -0.00017 -0.00011 -0.00027 1.22089 D34 1.61366 -0.00054 -0.00015 0.00016 0.00002 1.61367 D35 -0.59032 -0.00073 0.00006 0.00015 0.00021 -0.59011 D36 -2.61264 -0.00052 0.00007 0.00021 0.00027 -2.61237 D37 -0.39394 -0.00078 0.00001 -0.00023 -0.00022 -0.39417 D38 -0.00026 -0.00002 0.00028 0.00016 0.00044 0.00018 D39 2.72243 0.00001 0.00012 0.00003 0.00015 2.72258 D40 -2.72268 -0.00002 0.00030 -0.00006 0.00024 -2.72245 D41 0.00001 0.00001 0.00014 -0.00019 -0.00005 -0.00005 D42 3.12207 -0.00001 -0.00016 0.00033 0.00017 3.12224 D43 -0.00258 -0.00001 -0.00013 0.00019 0.00006 -0.00252 D44 0.36673 0.00001 -0.00006 0.00014 0.00009 0.36682 D45 -2.75792 0.00000 -0.00003 0.00000 -0.00002 -2.75795 D46 -1.20068 0.00008 -0.00037 0.00009 -0.00028 -1.20095 D47 2.41072 0.00004 -0.00024 0.00025 0.00001 2.41072 D48 -3.12235 -0.00001 -0.00009 0.00034 0.00025 -3.12211 D49 0.00257 -0.00002 -0.00010 0.00013 0.00004 0.00260 D50 -0.36698 0.00003 -0.00015 0.00023 0.00008 -0.36690 D51 2.75794 0.00003 -0.00016 0.00002 -0.00013 2.75780 D52 0.00417 0.00000 0.00007 -0.00011 -0.00003 0.00414 D53 -3.12401 0.00000 0.00009 -0.00022 -0.00012 -3.12413 D54 -0.00417 0.00001 0.00001 -0.00001 0.00000 -0.00417 D55 3.12423 0.00001 0.00001 -0.00018 -0.00017 3.12406 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-5.271230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4894 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5225 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1265 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1225 -DE/DX = 0.0 ! ! R5 R(2,3) 1.38 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1025 -DE/DX = 0.0 ! ! R7 R(2,15) 2.2 -DE/DX = 0.0114 ! ! R8 R(3,4) 1.4103 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1008 -DE/DX = 0.0 ! ! R10 R(4,5) 1.38 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4894 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1025 -DE/DX = 0.0 ! ! R14 R(5,16) 2.2 -DE/DX = 0.0106 ! ! R15 R(6,12) 1.1225 -DE/DX = 0.0003 ! ! R16 R(6,13) 1.1265 -DE/DX = 0.0 ! ! R17 R(12,18) 2.1963 -DE/DX = 0.0005 ! ! R18 R(15,16) 1.3945 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0922 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4908 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0922 -DE/DX = 0.0001 ! ! R22 R(16,20) 1.4907 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2201 -DE/DX = 0.0 ! ! R24 R(19,23) 1.4093 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2201 -DE/DX = 0.0 ! ! R26 R(20,23) 1.4094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.8252 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 107.1952 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2261 -DE/DX = 0.0001 ! ! A4 A(6,1,8) 109.0025 -DE/DX = 0.0001 ! ! A5 A(6,1,9) 109.9439 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.3337 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7493 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.0914 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3065 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4603 -DE/DX = 0.0001 ! ! A11 A(2,3,14) 121.0933 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.6408 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.4663 -DE/DX = -0.0001 ! ! A14 A(3,4,10) 119.6368 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.0918 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7552 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.3028 -DE/DX = 0.0 ! ! A18 A(6,5,11) 116.0877 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.8217 -DE/DX = 0.0001 ! ! A20 A(1,6,12) 109.9469 -DE/DX = -0.0002 ! ! A21 A(1,6,13) 109.0031 -DE/DX = 0.0001 ! ! A22 A(5,6,12) 110.2353 -DE/DX = 0.0003 ! ! A23 A(5,6,13) 107.2026 -DE/DX = -0.0003 ! ! A24 A(12,6,13) 106.3159 -DE/DX = 0.0 ! ! A25 A(6,12,18) 99.9182 -DE/DX = 0.0018 ! ! A26 A(16,15,17) 127.3981 -DE/DX = 0.0 ! ! A27 A(16,15,19) 107.2346 -DE/DX = 0.0 ! ! A28 A(17,15,19) 120.8724 -DE/DX = 0.0 ! ! A29 A(15,16,18) 127.3738 -DE/DX = 0.0 ! ! A30 A(15,16,20) 107.2414 -DE/DX = 0.0 ! ! A31 A(18,16,20) 120.8932 -DE/DX = 0.0 ! ! A32 A(12,18,16) 106.9093 -DE/DX = 0.0008 ! ! A33 A(15,19,22) 134.8106 -DE/DX = 0.0 ! ! A34 A(15,19,23) 108.843 -DE/DX = 0.0 ! ! A35 A(22,19,23) 116.3402 -DE/DX = 0.0 ! ! A36 A(16,20,21) 134.8219 -DE/DX = 0.0 ! ! A37 A(16,20,23) 108.8405 -DE/DX = 0.0 ! ! A38 A(21,20,23) 116.3316 -DE/DX = 0.0 ! ! A39 A(19,23,20) 107.8399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.6702 -DE/DX = -0.0001 ! ! D2 D(6,1,2,7) 169.3968 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 90.9435 -DE/DX = -0.0001 ! ! D4 D(8,1,2,7) -69.9896 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -153.7314 -DE/DX = -0.0001 ! ! D6 D(9,1,2,7) 45.3356 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0039 -DE/DX = 0.0001 ! ! D8 D(2,1,6,12) -124.2213 -DE/DX = -0.0002 ! ! D9 D(2,1,6,13) 119.6063 -DE/DX = -0.0001 ! ! D10 D(8,1,6,5) -119.591 -DE/DX = 0.0002 ! ! D11 D(8,1,6,12) 116.1838 -DE/DX = -0.0002 ! ! D12 D(8,1,6,13) 0.0114 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 124.2172 -DE/DX = 0.0001 ! ! D14 D(9,1,6,12) -0.008 -DE/DX = -0.0002 ! ! D15 D(9,1,6,13) -116.1804 -DE/DX = -0.0001 ! ! D16 D(1,2,3,4) 31.0077 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -159.3089 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -168.8584 -DE/DX = -0.0001 ! ! D19 D(7,2,3,14) 0.825 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.014 -DE/DX = 0.0001 ! ! D21 D(2,3,4,10) 169.8259 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -169.8512 -DE/DX = 0.0 ! ! D23 D(14,3,4,10) -0.0113 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.9863 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 168.8854 -DE/DX = -0.0001 ! ! D26 D(10,4,5,6) 159.3277 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -0.8005 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 29.6576 -DE/DX = -0.0001 ! ! D29 D(4,5,6,12) 153.7273 -DE/DX = -0.0001 ! ! D30 D(4,5,6,13) -90.9598 -DE/DX = -0.0001 ! ! D31 D(11,5,6,1) -169.4148 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -45.3451 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) 69.9678 -DE/DX = -0.0001 ! ! D34 D(1,6,12,18) 92.4558 -DE/DX = -0.0005 ! ! D35 D(5,6,12,18) -33.8229 -DE/DX = -0.0007 ! ! D36 D(13,6,12,18) -149.6934 -DE/DX = -0.0005 ! ! D37 D(6,12,18,16) -22.5711 -DE/DX = -0.0008 ! ! D38 D(17,15,16,18) -0.0149 -DE/DX = 0.0 ! ! D39 D(17,15,16,20) 155.9836 -DE/DX = 0.0 ! ! D40 D(19,15,16,18) -155.9982 -DE/DX = 0.0 ! ! D41 D(19,15,16,20) 0.0004 -DE/DX = 0.0 ! ! D42 D(16,15,19,22) 178.8817 -DE/DX = 0.0 ! ! D43 D(16,15,19,23) -0.1477 -DE/DX = 0.0 ! ! D44 D(17,15,19,22) 21.012 -DE/DX = 0.0 ! ! D45 D(17,15,19,23) -158.0174 -DE/DX = 0.0 ! ! D46 D(15,16,18,12) -68.7936 -DE/DX = 0.0001 ! ! D47 D(20,16,18,12) 138.124 -DE/DX = 0.0 ! ! D48 D(15,16,20,21) -178.8976 -DE/DX = 0.0 ! ! D49 D(15,16,20,23) 0.147 -DE/DX = 0.0 ! ! D50 D(18,16,20,21) -21.0265 -DE/DX = 0.0 ! ! D51 D(18,16,20,23) 158.0181 -DE/DX = 0.0 ! ! D52 D(15,19,23,20) 0.2391 -DE/DX = 0.0 ! ! D53 D(22,19,23,20) -178.9926 -DE/DX = 0.0 ! ! D54 D(16,20,23,19) -0.2388 -DE/DX = 0.0 ! ! D55 D(21,20,23,19) 179.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421299 -0.562567 -1.237988 2 6 0 -1.012402 -0.435858 -1.621269 3 6 0 -1.972687 -1.235307 -1.035440 4 6 0 -1.773980 -1.659316 0.294877 5 6 0 -0.628307 -1.255633 0.949734 6 6 0 0.635842 -1.020421 0.198116 7 1 0 -1.214810 0.062381 -2.583712 8 1 0 0.887499 -1.313866 -1.936041 9 1 0 0.957428 0.407610 -1.414679 10 1 0 -2.595143 -2.152385 0.837480 11 1 0 -0.524582 -1.410969 2.036291 12 1 0 1.279998 -0.280615 0.743714 13 1 0 1.205606 -1.992235 0.192063 14 1 0 -2.947151 -1.401185 -1.519925 15 6 0 -1.367366 1.294998 -0.310491 16 6 0 -1.170901 0.875694 1.004865 17 1 0 -0.657633 1.822313 -0.951639 18 1 0 -0.273985 1.004111 1.614669 19 6 0 -2.836986 1.443835 -0.511810 20 6 0 -2.515924 0.758848 1.636939 21 8 0 -2.921074 0.455939 2.747262 22 8 0 -3.546740 1.791459 -1.441406 23 8 0 -3.497016 1.107405 0.687068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489449 0.000000 3 C 2.494950 1.380023 0.000000 4 C 2.893404 2.397596 1.410322 0.000000 5 C 2.523517 2.725732 2.397642 1.379988 0.000000 6 C 1.522515 2.523605 2.893486 2.494954 1.489405 7 H 2.208707 1.102501 2.157666 3.400469 3.816594 8 H 1.126530 2.116507 2.999653 3.489957 3.260177 9 H 1.122451 2.152753 3.380617 3.828231 3.297177 10 H 3.991743 3.390720 2.176306 1.100837 2.164535 11 H 3.512176 3.816616 3.400500 2.157591 1.102495 12 H 2.178073 3.297323 3.828418 3.380689 2.152843 13 H 2.168901 3.260374 3.490165 2.999890 2.116574 14 H 3.482704 2.164574 1.100827 2.176342 3.390787 15 C 2.740460 2.200000 2.700817 3.042989 2.939404 16 C 3.103882 2.939705 3.043358 2.700753 2.200000 17 H 2.633200 2.381932 3.329479 3.862871 3.617987 18 H 3.327996 3.618020 3.863116 3.329518 2.382043 19 C 3.894792 2.844864 2.863390 3.377909 3.781732 20 C 4.317247 3.782039 3.378368 2.863412 2.844904 21 O 5.300097 4.849989 4.250716 3.435742 3.378960 22 O 4.618241 3.378781 3.435660 4.250318 4.849697 23 O 4.674168 3.726042 3.283125 3.282897 3.725914 6 7 8 9 10 6 C 0.000000 7 H 3.512255 0.000000 8 H 2.168886 2.594848 0.000000 9 H 2.178025 2.490871 1.800052 0.000000 10 H 3.482728 4.302913 4.530378 4.924079 0.000000 11 H 2.208620 4.898123 4.216969 4.172863 2.504809 12 H 1.122465 4.172946 2.898750 2.288311 4.304536 13 H 1.126540 4.217201 2.256147 2.898701 3.858485 14 H 3.991802 2.504931 3.858150 4.304480 2.499113 15 C 3.103657 2.590396 3.812217 2.722380 3.835326 16 C 2.740513 3.679849 4.204772 3.256237 3.350484 17 H 3.328084 2.464035 3.632092 2.196409 4.770022 18 H 2.633085 4.404363 4.396545 3.324025 3.994404 19 C 4.317069 2.971978 4.848209 4.035655 3.848619 20 C 3.894822 4.471226 5.352160 4.636800 3.020047 21 O 4.618380 5.611196 6.290530 5.689189 3.249131 22 O 5.299876 3.119691 5.436008 4.712035 4.653252 23 O 4.674102 4.122929 5.653957 4.974849 3.385591 11 12 13 14 15 11 H 0.000000 12 H 2.490977 0.000000 13 H 2.594726 1.799861 0.000000 14 H 4.302977 4.924279 4.530522 0.000000 15 C 3.679665 3.256139 4.204599 3.350799 0.000000 16 C 2.590444 2.722527 3.812276 3.835858 1.394481 17 H 4.404491 3.324295 4.396645 3.994469 1.092178 18 H 2.464382 2.196349 3.631955 4.770424 2.233011 19 C 4.471011 4.636768 5.352062 3.020360 1.490793 20 C 2.972041 4.035760 4.848290 3.849349 2.323603 21 O 3.119936 4.712295 5.436184 4.653867 3.530989 22 O 5.611004 5.689080 6.290417 3.249407 2.505017 23 O 4.122860 4.974904 5.653977 3.386176 2.359179 16 17 18 19 20 16 C 0.000000 17 H 2.233257 0.000000 18 H 1.092159 2.720768 0.000000 19 C 2.323558 2.255277 3.359202 0.000000 20 C 1.490724 3.359307 2.255425 2.278028 0.000000 21 O 2.505045 4.546649 2.930928 3.406546 1.220130 22 O 3.530931 2.930489 4.546475 1.220140 3.406622 23 O 2.359131 3.355377 3.355450 1.409302 1.409358 21 22 23 21 O 0.000000 22 O 4.440722 0.000000 23 O 2.236184 2.236248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404147 0.760976 -0.504937 2 6 0 -1.316318 1.362813 0.315355 3 6 0 -0.821933 0.705238 1.423345 4 6 0 -0.821641 -0.705084 1.423308 5 6 0 -1.315983 -1.362918 0.315497 6 6 0 -2.403927 -0.761539 -0.504898 7 1 0 -1.166523 2.449005 0.200210 8 1 0 -3.381823 1.127654 -0.082129 9 1 0 -2.352593 1.143825 -1.558818 10 1 0 -0.283516 -1.249357 2.214529 11 1 0 -1.166069 -2.449118 0.200643 12 1 0 -2.352411 -1.144486 -1.558759 13 1 0 -3.381586 -1.128493 -0.082263 14 1 0 -0.284216 1.249756 2.214661 15 6 0 0.282555 0.697151 -1.041295 16 6 0 0.282816 -0.697329 -1.041277 17 1 0 -0.177790 1.360389 -1.776857 18 1 0 -0.177614 -1.360379 -1.776927 19 6 0 1.463599 1.139082 -0.246124 20 6 0 1.463921 -1.138946 -0.246153 21 8 0 1.942071 -2.220175 0.055564 22 8 0 1.941416 2.220547 0.055316 23 8 0 2.150324 0.000194 0.220219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581804 0.8608385 0.6515869 ********************************************************************** 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 -- -1.55510 -1.45834 -1.44325 -1.36895 -1.23471 Alpha occ. eigenvalues -- -1.19128 -1.18538 -0.97058 -0.89562 -0.86705 Alpha occ. eigenvalues -- -0.83318 -0.81398 -0.68210 -0.66110 -0.64649 Alpha occ. eigenvalues -- -0.64450 -0.63031 -0.60004 -0.58855 -0.57214 Alpha occ. eigenvalues -- -0.55346 -0.54821 -0.54308 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47833 -0.47231 -0.45794 -0.45413 -0.44482 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37133 -0.34392 Alpha virt. eigenvalues -- -0.03720 -0.01908 0.03060 0.05419 0.06700 Alpha virt. eigenvalues -- 0.06767 0.09044 0.10408 0.11490 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13843 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15079 0.15319 0.15494 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18488 0.19345 Alpha virt. eigenvalues -- 0.19600 0.22728 0.23051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138262 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.099779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149965 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.099752 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138275 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.861439 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.911480 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847831 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861452 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911480 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.900420 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847829 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198818 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198812 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.822567 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822580 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678403 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678348 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261936 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261972 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258244 Mulliken atomic charges: 1 1 C -0.138262 2 C -0.099779 3 C -0.149944 4 C -0.149965 5 C -0.099752 6 C -0.138275 7 H 0.138561 8 H 0.099589 9 H 0.088520 10 H 0.152169 11 H 0.138548 12 H 0.088520 13 H 0.099580 14 H 0.152171 15 C -0.198818 16 C -0.198812 17 H 0.177433 18 H 0.177420 19 C 0.321597 20 C 0.321652 21 O -0.261936 22 O -0.261972 23 O -0.258244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049847 2 C 0.038782 3 C 0.002226 4 C 0.002204 5 C 0.038796 6 C 0.049825 15 C -0.021385 16 C -0.021392 19 C 0.321597 20 C 0.321652 21 O -0.261936 22 O -0.261972 23 O -0.258244 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6438 Y= -0.0009 Z= -2.0376 Tot= 6.0003 N-N= 4.688670821453D+02 E-N=-8.398728699273D+02 KE=-4.712749396745D+01 1|1|UNPC-CHWS-265|FOpt|RAM1|ZDO|C10H10O3|LKR09|15-Dec-2011|0||# opt=mo dredundant am1 geom=connectivity||Endo frozen opt CORR||0,1|C,0.421299 2046,-0.5625670703,-1.2379878622|C,-1.012401776,-0.4358577647,-1.62126 87754|C,-1.9726872876,-1.2353074162,-1.0354395529|C,-1.7739803498,-1.6 593164719,0.2948765952|C,-0.6283068652,-1.2556327097,0.9497338784|C,0. 6358419761,-1.0204205048,0.1981156784|H,-1.214809518,0.0623809751,-2.5 837122192|H,0.8874993195,-1.3138657041,-1.9360405813|H,0.9574277358,0. 4076098746,-1.4146790739|H,-2.5951430942,-2.1523846377,0.837479916|H,- 0.5245822593,-1.410969414,2.0362914866|H,1.2799978543,-0.2806147509,0. 7437143173|H,1.2056062097,-1.9922354126,0.1920625356|H,-2.9471511242,- 1.4011851776,-1.5199246138|C,-1.3673658895,1.2949982622,-0.3104913292| C,-1.1709009002,0.8756938734,1.0048647218|H,-0.657632633,1.8223128898, -0.9516388576|H,-0.2739850611,1.0041114683,1.6146692674|C,-2.836985646 3,1.4438349528,-0.5118095715|C,-2.515924022,0.758847651,1.6369393931|O ,-2.9210739843,0.4559392339,2.7472623197|O,-3.5467396148,1.7914587456, -1.441405943|O,-3.4970164446,1.107404598,0.6870679505||Version=IA32W-G 09RevB.01|State=1-A|HF=-0.0523881|RMSD=4.646e-009|RMSF=2.714e-003|Dipo le=2.2308634,-0.5741472,-0.5163085|PG=C01 [X(C10H10O3)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 19:33:20 2011.