Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81922/Gau-11531.inp" -scrdir="/home/scan-user-1/run/81922/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 31-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5536121.cx1b/rwf --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=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=15,26=1/3(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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- exo --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03378 0.47324 -0.61479 C -0.51162 0.53992 -0.22788 C -1.54399 2.81983 -0.46248 C -2.6012 1.74074 -0.73985 H -2.55798 -0.06273 0.14866 H -3.4031 1.84148 -0.03864 C 0.14945 1.2595 -1.40145 H -0.18397 0.7029 -2.25228 C -0.31218 2.67982 -1.37166 H -0.46532 3.04609 -2.36529 H -1.9768 3.79309 -0.56416 H -0.09316 -0.43999 -0.13003 C -0.87958 2.6868 0.91917 H -0.01067 3.30721 0.84853 H -1.47839 3.00182 1.74808 C -0.4954 1.22815 1.13351 H 0.43518 1.19227 1.66042 H -1.2436 0.71048 1.69666 C 1.68012 1.41458 -1.36648 C 0.85213 3.40422 -0.69248 O 2.11041 2.74456 -0.96346 O 0.72921 4.43475 0.0192 O 2.47826 0.48839 -1.66433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.572 estimate D2E/DX2 ! ! R2 R(1,4) 1.3943 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5271 estimate D2E/DX2 ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.5256 estimate D2E/DX2 ! ! R7 R(3,4) 1.5359 estimate D2E/DX2 ! ! R8 R(3,9) 1.5374 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.5389 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.4937 estimate D2E/DX2 ! ! R14 R(7,19) 1.5389 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,20) 1.5302 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.5236 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,21) 1.4548 estimate D2E/DX2 ! ! R23 R(19,23) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4463 estimate D2E/DX2 ! ! R25 R(20,22) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.1829 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.6637 estimate D2E/DX2 ! ! A3 A(4,1,5) 108.6614 estimate D2E/DX2 ! ! A4 A(1,2,7) 104.4781 estimate D2E/DX2 ! ! A5 A(1,2,12) 111.2447 estimate D2E/DX2 ! ! A6 A(1,2,16) 104.4224 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.4218 estimate D2E/DX2 ! ! A8 A(7,2,16) 117.9446 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.1096 estimate D2E/DX2 ! ! A10 A(4,3,9) 112.3791 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.0882 estimate D2E/DX2 ! ! A12 A(4,3,13) 113.4899 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.5322 estimate D2E/DX2 ! ! A14 A(9,3,13) 100.2041 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.7909 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.0204 estimate D2E/DX2 ! ! A17 A(1,4,6) 109.3779 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.3516 estimate D2E/DX2 ! ! A19 A(2,7,8) 103.3601 estimate D2E/DX2 ! ! A20 A(2,7,9) 107.3937 estimate D2E/DX2 ! ! A21 A(2,7,19) 117.4254 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.4676 estimate D2E/DX2 ! ! A23 A(8,7,19) 112.3603 estimate D2E/DX2 ! ! A24 A(9,7,19) 102.1879 estimate D2E/DX2 ! ! A25 A(3,9,7) 110.243 estimate D2E/DX2 ! ! A26 A(3,9,10) 113.7859 estimate D2E/DX2 ! ! A27 A(3,9,20) 107.7007 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.56 estimate D2E/DX2 ! ! A29 A(7,9,20) 102.9342 estimate D2E/DX2 ! ! A30 A(10,9,20) 111.0392 estimate D2E/DX2 ! ! A31 A(3,13,14) 103.9583 estimate D2E/DX2 ! ! A32 A(3,13,15) 115.3708 estimate D2E/DX2 ! ! A33 A(3,13,16) 108.5386 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.566 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.0779 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.3006 estimate D2E/DX2 ! ! A37 A(2,16,13) 107.6794 estimate D2E/DX2 ! ! A38 A(2,16,17) 115.694 estimate D2E/DX2 ! ! A39 A(2,16,18) 104.1219 estimate D2E/DX2 ! ! A40 A(13,16,17) 108.7041 estimate D2E/DX2 ! ! A41 A(13,16,18) 111.156 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.4353 estimate D2E/DX2 ! ! A43 A(7,19,21) 113.1168 estimate D2E/DX2 ! ! A44 A(7,19,23) 123.4569 estimate D2E/DX2 ! ! A45 A(21,19,23) 123.4249 estimate D2E/DX2 ! ! A46 A(9,20,21) 111.2766 estimate D2E/DX2 ! ! A47 A(9,20,22) 124.3575 estimate D2E/DX2 ! ! A48 A(21,20,22) 124.3635 estimate D2E/DX2 ! ! A49 A(19,21,20) 102.2134 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -62.391 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.6492 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 62.0905 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 177.4463 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 59.4865 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -58.0722 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.2569 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -119.8763 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.421 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.2877 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -52.2077 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 69.1579 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -176.524 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 66.9921 estimate D2E/DX2 ! ! D15 D(12,2,7,9) -171.6423 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -57.3242 estimate D2E/DX2 ! ! D17 D(16,2,7,8) -167.5587 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -46.1931 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 68.125 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -70.1171 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 168.0887 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 47.9689 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 45.2641 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -76.5301 estimate D2E/DX2 ! ! D25 D(7,2,16,18) 163.3501 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 170.8662 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 49.072 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -71.0478 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 55.9746 estimate D2E/DX2 ! ! D30 D(9,3,4,6) 176.1238 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.6475 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -60.2033 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -56.8456 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 63.3037 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -47.0935 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 77.7681 estimate D2E/DX2 ! ! D37 D(4,3,9,20) -158.6933 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -170.5186 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -45.657 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 77.8816 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 73.7099 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -161.4285 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -37.8899 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 164.6402 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -75.3741 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 46.3322 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 44.6378 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 164.6235 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -73.6702 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -71.6905 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 48.2952 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 170.0015 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -15.7233 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -142.4099 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 98.9341 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 98.3924 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -28.2941 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -146.9502 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -139.8797 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 93.4337 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -25.2223 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -101.6673 estimate D2E/DX2 ! ! D63 D(2,7,19,23) 78.764 estimate D2E/DX2 ! ! D64 D(8,7,19,21) 138.666 estimate D2E/DX2 ! ! D65 D(8,7,19,23) -40.9028 estimate D2E/DX2 ! ! D66 D(9,7,19,21) 15.5026 estimate D2E/DX2 ! ! D67 D(9,7,19,23) -164.0662 estimate D2E/DX2 ! ! D68 D(3,9,20,21) 146.3612 estimate D2E/DX2 ! ! D69 D(3,9,20,22) -33.0928 estimate D2E/DX2 ! ! D70 D(7,9,20,21) 29.8772 estimate D2E/DX2 ! ! D71 D(7,9,20,22) -149.5768 estimate D2E/DX2 ! ! D72 D(10,9,20,21) -88.4434 estimate D2E/DX2 ! ! D73 D(10,9,20,22) 92.1025 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 17.1048 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 143.1444 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -96.3446 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -96.5929 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 29.4468 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 149.9578 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 143.0428 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -90.9176 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 29.5934 estimate D2E/DX2 ! ! D83 D(7,19,21,20) 2.2926 estimate D2E/DX2 ! ! D84 D(23,19,21,20) -178.1385 estimate D2E/DX2 ! ! D85 D(9,20,21,19) -19.6819 estimate D2E/DX2 ! ! D86 D(22,20,21,19) 159.772 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033784 0.473240 -0.614791 2 6 0 -0.511616 0.539921 -0.227884 3 6 0 -1.543990 2.819826 -0.462484 4 6 0 -2.601199 1.740737 -0.739849 5 1 0 -2.557980 -0.062731 0.148657 6 1 0 -3.403105 1.841485 -0.038638 7 6 0 0.149448 1.259505 -1.401450 8 1 0 -0.183974 0.702899 -2.252284 9 6 0 -0.312181 2.679818 -1.371657 10 1 0 -0.465318 3.046087 -2.365285 11 1 0 -1.976799 3.793087 -0.564163 12 1 0 -0.093159 -0.439986 -0.130026 13 6 0 -0.879585 2.686800 0.919170 14 1 0 -0.010673 3.307206 0.848531 15 1 0 -1.478385 3.001822 1.748085 16 6 0 -0.495404 1.228145 1.133509 17 1 0 0.435177 1.192272 1.660416 18 1 0 -1.243596 0.710484 1.696657 19 6 0 1.680124 1.414581 -1.366485 20 6 0 0.852127 3.404223 -0.692477 21 8 0 2.110407 2.744563 -0.963461 22 8 0 0.729208 4.434746 0.019199 23 8 0 2.478261 0.488387 -1.664331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571985 0.000000 3 C 2.401991 2.513723 0.000000 4 C 1.394327 2.463823 1.535921 0.000000 5 H 1.070000 2.166235 3.116216 2.010922 0.000000 6 H 2.019675 3.176569 2.143153 1.070000 2.091734 7 C 2.450213 1.527110 2.486763 2.869731 3.388408 8 H 2.481113 2.057209 3.087784 3.034394 3.462169 9 C 2.899267 2.434574 1.537385 2.553557 3.857012 10 H 3.484803 3.294161 2.198950 2.984621 4.512636 11 H 3.320722 3.583705 1.070000 2.152413 3.963990 12 H 2.198864 1.070000 3.583548 3.379009 2.509050 13 C 2.930028 2.461753 1.538863 2.571252 3.312193 14 H 3.776989 3.011226 2.075418 3.418713 4.281947 15 H 3.505050 3.301523 2.219018 3.006802 3.621488 16 C 2.448070 1.525551 2.485996 2.864715 2.624979 17 H 3.433561 2.210805 3.327573 3.909177 3.580424 18 H 2.454276 2.066094 3.033389 2.973393 2.172963 19 C 3.904392 2.620147 3.631369 4.339214 4.737049 20 C 4.114021 3.206223 2.477053 3.833390 4.935190 21 O 4.738649 3.503788 3.689345 4.822541 5.559815 22 O 4.871303 4.095163 2.829738 4.350338 5.572222 23 O 4.632527 3.317439 4.801932 5.312623 5.380928 6 7 8 9 10 6 H 0.000000 7 C 3.849232 0.000000 8 H 4.069325 1.070000 0.000000 9 C 3.468941 1.493746 2.167983 0.000000 10 H 3.936361 2.121035 2.362722 1.070000 0.000000 11 H 2.473717 3.411893 3.951359 2.159252 2.467109 12 H 4.021095 2.136269 2.412139 3.364936 4.157835 13 C 2.828447 2.912277 3.804979 2.360061 3.329918 14 H 3.800526 3.046495 4.053085 2.326748 3.256301 15 H 2.871116 3.950326 4.792025 3.346119 4.236517 16 C 3.194501 2.615881 3.440417 2.901169 3.943016 17 H 4.247431 3.075904 3.991498 3.459018 4.522587 18 H 2.992305 3.440968 4.088642 3.763026 4.749750 19 C 5.271114 1.538909 2.183116 2.360112 2.874428 20 C 4.580027 2.365631 3.286891 1.530248 2.159215 21 O 5.663008 2.498518 3.330712 2.457590 2.947947 22 O 4.878971 3.526545 4.463207 2.469564 3.006831 23 O 6.250137 2.467205 2.734813 3.560140 3.962048 11 12 13 14 15 11 H 0.000000 12 H 4.653546 0.000000 13 C 2.151286 3.390586 0.000000 14 H 2.469299 3.873735 1.070000 0.000000 15 H 2.494195 4.158388 1.070000 1.748324 0.000000 16 C 3.414023 2.130958 1.523552 2.153757 2.118935 17 H 4.186959 2.479735 2.124067 2.308871 2.635124 18 H 3.892472 2.446192 2.154720 2.997062 2.303910 19 C 4.435550 2.848295 3.659900 3.368548 4.711269 20 C 2.858409 3.998482 2.472029 1.768768 3.398464 21 O 4.238408 3.961271 3.533792 2.845850 4.505341 22 O 2.841569 4.945863 2.540369 1.583212 3.148934 23 O 5.654996 3.134991 4.773115 4.522721 5.798016 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.746915 0.000000 19 C 3.319285 3.280464 4.292637 0.000000 20 C 3.144102 3.256176 4.166082 2.257994 0.000000 21 O 3.672473 3.478611 4.739519 1.454793 1.446324 22 O 3.608829 3.646050 4.536071 3.456263 1.258400 23 O 4.149438 3.965298 5.019740 1.258400 3.477198 21 22 23 21 O 0.000000 22 O 2.393752 0.000000 23 O 2.390996 4.633272 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 -2.042272 -1.439020 -0.345336 2 6 0 -0.704677 -1.315728 0.471227 3 6 0 -1.367469 0.849874 -0.619496 4 6 0 -2.406139 -0.233839 -0.944741 5 1 0 -2.823694 -1.739693 0.320904 6 1 0 -3.363565 0.070850 -0.576774 7 6 0 0.347823 -0.950017 -0.573073 8 1 0 0.222389 -1.701611 -1.324253 9 6 0 0.055191 0.440349 -1.034079 10 1 0 0.243344 0.535846 -2.083068 11 1 0 -1.642458 1.773714 -1.084040 12 1 0 -0.442902 -2.246577 0.929369 13 6 0 -1.159723 1.067132 0.889723 14 1 0 -0.246739 1.622147 0.947322 15 1 0 -1.938846 1.606355 1.386821 16 6 0 -1.016927 -0.293645 1.559875 17 1 0 -0.293341 -0.215604 2.344243 18 1 0 -1.949751 -0.623147 1.967511 19 6 0 1.807128 -0.834529 -0.098380 20 6 0 1.038203 1.284995 -0.220494 21 8 0 2.240888 0.541943 0.084919 22 8 0 0.823140 2.469744 0.145139 23 8 0 2.552064 -1.828652 0.102517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3164226 0.9157271 0.6812282 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.2307556474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = 0.403109441020E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0009 ********************************************************************** 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 -- -1.61136 -1.45883 -1.43795 -1.37196 -1.23962 Alpha occ. eigenvalues -- -1.20579 -1.18591 -0.96529 -0.91579 -0.86887 Alpha occ. eigenvalues -- -0.83067 -0.81139 -0.71055 -0.67730 -0.67117 Alpha occ. eigenvalues -- -0.64857 -0.63433 -0.61402 -0.59155 -0.57704 Alpha occ. eigenvalues -- -0.55960 -0.55657 -0.52749 -0.51646 -0.50963 Alpha occ. eigenvalues -- -0.50061 -0.48210 -0.45996 -0.45607 -0.44825 Alpha occ. eigenvalues -- -0.44026 -0.42830 -0.41027 -0.36936 Alpha virt. eigenvalues -- -0.02680 -0.00747 0.00906 0.03201 0.06082 Alpha virt. eigenvalues -- 0.08187 0.09412 0.09749 0.11023 0.11296 Alpha virt. eigenvalues -- 0.12009 0.12494 0.12899 0.13660 0.14079 Alpha virt. eigenvalues -- 0.14700 0.14951 0.15237 0.15613 0.15694 Alpha virt. eigenvalues -- 0.16136 0.16598 0.16979 0.17196 0.17729 Alpha virt. eigenvalues -- 0.18133 0.19873 0.20513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168624 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.073303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.065962 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154969 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862558 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855039 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.126413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844844 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136993 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856365 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.882544 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885444 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.232904 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.898505 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.165496 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.891711 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910787 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.711041 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.693389 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.208631 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267074 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255557 Mulliken charges: 1 1 C -0.168624 2 C -0.073303 3 C -0.065962 4 C -0.154969 5 H 0.137442 6 H 0.144961 7 C -0.126413 8 H 0.155156 9 C -0.136993 10 H 0.143635 11 H 0.117456 12 H 0.114556 13 C -0.232904 14 H 0.148150 15 H 0.101495 16 C -0.165496 17 H 0.108289 18 H 0.089213 19 C 0.288959 20 C 0.306611 21 O -0.208631 22 O -0.267074 23 O -0.255557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031182 2 C 0.041253 3 C 0.051495 4 C -0.010007 7 C 0.028744 9 C 0.006642 13 C 0.016741 16 C 0.032007 19 C 0.288959 20 C 0.306611 21 O -0.208631 22 O -0.267074 23 O -0.255557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6198 Y= -0.5193 Z= -0.2319 Tot= 3.6643 N-N= 4.782307556474D+02 E-N=-8.576723622668D+02 KE=-4.732269995361D+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 0.027796652 0.071392744 0.039103162 2 6 -0.026354033 -0.007051998 -0.032684439 3 6 -0.006823291 -0.015873921 -0.027117501 4 6 0.086756363 -0.028287546 0.050913959 5 1 -0.020103782 -0.047209918 -0.008968452 6 1 -0.046136104 0.014526083 -0.014583378 7 6 0.030604073 0.003127475 0.033579079 8 1 -0.001905684 -0.015587377 -0.036898454 9 6 -0.004776410 0.015391004 0.017741746 10 1 -0.007072336 0.017479806 -0.030374738 11 1 -0.014069216 0.032301767 -0.004296495 12 1 0.012562968 -0.033817623 0.001745101 13 6 -0.049308917 -0.054829341 0.004478185 14 1 0.004321480 -0.005652759 0.055701062 15 1 -0.024162768 0.013460882 0.021235107 16 6 -0.006922797 0.023166127 -0.038333589 17 1 0.032200238 -0.006816897 0.011555008 18 1 -0.024239456 -0.015181886 0.028559274 19 6 0.039184327 -0.048477539 -0.008595632 20 6 0.032116216 0.053893711 -0.018557729 21 8 -0.061209098 -0.028956458 0.002160551 22 8 0.063601774 -0.013883947 -0.070195598 23 8 -0.036060199 0.076887608 0.023833773 ------------------------------------------------------------------- Cartesian Forces: Max 0.086756363 RMS 0.033844296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085102213 RMS 0.027499049 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00422 0.00519 0.00566 0.00725 0.00882 Eigenvalues --- 0.01174 0.02031 0.02302 0.02760 0.03142 Eigenvalues --- 0.03626 0.03749 0.04081 0.04391 0.04500 Eigenvalues --- 0.05033 0.05078 0.05185 0.05317 0.05801 Eigenvalues --- 0.05890 0.06455 0.07020 0.07302 0.07470 Eigenvalues --- 0.07711 0.08397 0.08694 0.09105 0.09375 Eigenvalues --- 0.10421 0.11550 0.12594 0.15720 0.18915 Eigenvalues --- 0.21610 0.24854 0.24999 0.24999 0.25179 Eigenvalues --- 0.25415 0.26771 0.27057 0.27800 0.28653 Eigenvalues --- 0.28896 0.29457 0.29615 0.36094 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.42732 0.80209 0.80209 RFO step: Lambda=-2.70051274D-01 EMin= 4.22234947D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.09940080 RMS(Int)= 0.00390569 Iteration 2 RMS(Cart)= 0.00470785 RMS(Int)= 0.00055675 Iteration 3 RMS(Cart)= 0.00001583 RMS(Int)= 0.00055662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97062 -0.03784 0.00000 -0.04062 -0.04054 2.93008 R2 2.63490 -0.03143 0.00000 -0.02359 -0.02333 2.61157 R3 2.02201 0.02710 0.00000 0.02263 0.02263 2.04464 R4 2.88582 0.02821 0.00000 0.02594 0.02581 2.91163 R5 2.02201 0.03604 0.00000 0.03011 0.03011 2.05211 R6 2.88287 0.01522 0.00000 0.01267 0.01227 2.89514 R7 2.90247 -0.02537 0.00000 -0.02286 -0.02275 2.87972 R8 2.90524 0.07503 0.00000 0.07421 0.07424 2.97948 R9 2.02201 0.03548 0.00000 0.02964 0.02964 2.05164 R10 2.90803 0.05317 0.00000 0.05247 0.05275 2.96078 R11 2.02201 0.02639 0.00000 0.02204 0.02204 2.04405 R12 2.02201 0.03804 0.00000 0.03178 0.03178 2.05378 R13 2.82277 0.05541 0.00000 0.05458 0.05426 2.87704 R14 2.90812 -0.00752 0.00000 -0.00807 -0.00775 2.90037 R15 2.02201 0.03520 0.00000 0.02940 0.02940 2.05141 R16 2.89175 0.03747 0.00000 0.03682 0.03633 2.92808 R17 2.02201 -0.00345 0.00000 -0.00288 -0.00288 2.01913 R18 2.02201 0.03394 0.00000 0.02835 0.02835 2.05035 R19 2.87910 0.01721 0.00000 0.01511 0.01485 2.89394 R20 2.02201 0.03392 0.00000 0.02833 0.02833 2.05034 R21 2.02201 0.03933 0.00000 0.03285 0.03285 2.05485 R22 2.74916 -0.05228 0.00000 -0.04607 -0.04554 2.70362 R23 2.37803 -0.08510 0.00000 -0.04259 -0.04259 2.33544 R24 2.73316 -0.05963 0.00000 -0.04947 -0.04946 2.68370 R25 2.37803 -0.05728 0.00000 -0.02866 -0.02866 2.34937 A1 1.95796 0.00337 0.00000 -0.00024 -0.00086 1.95710 A2 1.89654 0.01362 0.00000 0.02395 0.02363 1.92017 A3 1.89650 0.01032 0.00000 0.02177 0.02167 1.91817 A4 1.82349 -0.01524 0.00000 -0.02119 -0.02010 1.80338 A5 1.94159 0.00771 0.00000 0.00469 0.00438 1.94597 A6 1.82251 -0.03296 0.00000 -0.04072 -0.04021 1.78230 A7 1.90977 -0.01655 0.00000 -0.01758 -0.01837 1.89140 A8 2.05852 0.05651 0.00000 0.06851 0.06775 2.12627 A9 1.90432 -0.00115 0.00000 0.00315 0.00275 1.90707 A10 1.96139 -0.02187 0.00000 -0.02915 -0.02750 1.93388 A11 1.92140 0.01407 0.00000 0.00938 0.00914 1.93054 A12 1.98077 -0.05720 0.00000 -0.07487 -0.07393 1.90685 A13 1.92915 -0.01349 0.00000 -0.01418 -0.01611 1.91304 A14 1.74889 0.07004 0.00000 0.09404 0.09325 1.84214 A15 1.91621 0.01179 0.00000 0.02062 0.01947 1.93569 A16 1.92022 0.02705 0.00000 0.02975 0.02891 1.94913 A17 1.90900 0.00191 0.00000 0.01112 0.01039 1.91940 A18 1.90854 0.00868 0.00000 0.01822 0.01778 1.92633 A19 1.80397 -0.02662 0.00000 -0.03546 -0.03529 1.76868 A20 1.87437 0.01063 0.00000 0.01775 0.01729 1.89166 A21 2.04946 0.03753 0.00000 0.04214 0.04277 2.09223 A22 1.99784 0.01336 0.00000 0.01318 0.01334 2.01117 A23 1.96106 -0.01010 0.00000 -0.01734 -0.01699 1.94406 A24 1.78352 -0.02046 0.00000 -0.01488 -0.01584 1.76768 A25 1.92410 -0.03273 0.00000 -0.03660 -0.03691 1.88720 A26 1.98594 0.00425 0.00000 0.00474 0.00541 1.99135 A27 1.87973 0.06543 0.00000 0.08894 0.08937 1.96910 A28 1.92964 0.01117 0.00000 0.00671 0.00606 1.93569 A29 1.79654 -0.00579 0.00000 0.00017 0.00033 1.79687 A30 1.93800 -0.04266 0.00000 -0.06329 -0.06368 1.87432 A31 1.81441 0.02297 0.00000 0.03411 0.03426 1.84868 A32 2.01360 0.00172 0.00000 0.00087 0.00094 2.01454 A33 1.89436 -0.00605 0.00000 -0.00228 -0.00287 1.89148 A34 1.91229 -0.01129 0.00000 -0.01727 -0.01745 1.89483 A35 1.93867 -0.02464 0.00000 -0.03763 -0.03740 1.90127 A36 1.89020 0.01534 0.00000 0.01947 0.01966 1.90987 A37 1.87936 0.00553 0.00000 0.00689 0.00560 1.88496 A38 2.01924 0.00934 0.00000 0.01123 0.01161 2.03085 A39 1.81727 -0.01293 0.00000 -0.01583 -0.01546 1.80181 A40 1.89724 -0.00603 0.00000 -0.00431 -0.00385 1.89340 A41 1.94004 0.00389 0.00000 0.00245 0.00265 1.94269 A42 1.91001 0.00041 0.00000 -0.00048 -0.00064 1.90936 A43 1.97426 0.01600 0.00000 0.01637 0.01651 1.99077 A44 2.15473 0.01956 0.00000 0.02019 0.01972 2.17445 A45 2.15417 -0.03570 0.00000 -0.03683 -0.03722 2.11695 A46 1.94214 -0.00987 0.00000 -0.00847 -0.00903 1.93311 A47 2.17045 0.06680 0.00000 0.06808 0.06826 2.23871 A48 2.17055 -0.05686 0.00000 -0.05943 -0.05923 2.11132 A49 1.78396 0.03251 0.00000 0.03250 0.03270 1.81666 D1 -1.08893 -0.01674 0.00000 -0.01759 -0.01752 -1.10645 D2 3.13547 0.00779 0.00000 0.01310 0.01336 -3.13436 D3 1.08368 0.02423 0.00000 0.03039 0.03062 1.11431 D4 3.09702 -0.04085 0.00000 -0.06062 -0.06071 3.03631 D5 1.03823 -0.01631 0.00000 -0.02993 -0.02983 1.00840 D6 -1.01355 0.00013 0.00000 -0.01264 -0.01257 -1.02612 D7 0.00448 0.00169 0.00000 0.00243 0.00273 0.00722 D8 -2.09224 -0.02691 0.00000 -0.04534 -0.04536 -2.13760 D9 2.10174 0.02771 0.00000 0.04673 0.04704 2.14878 D10 0.00502 -0.00089 0.00000 -0.00104 -0.00105 0.00397 D11 -0.91120 -0.00045 0.00000 0.00356 0.00326 -0.90794 D12 1.20703 0.00626 0.00000 0.00888 0.00829 1.21533 D13 -3.08093 0.00960 0.00000 0.02703 0.02687 -3.05406 D14 1.16923 -0.00795 0.00000 -0.01123 -0.01090 1.15833 D15 -2.99572 -0.00124 0.00000 -0.00592 -0.00587 -3.00159 D16 -1.00050 0.00210 0.00000 0.01223 0.01270 -0.98779 D17 -2.92445 0.02132 0.00000 0.03281 0.03317 -2.89128 D18 -0.80622 0.02802 0.00000 0.03813 0.03821 -0.76801 D19 1.18901 0.03137 0.00000 0.05628 0.05678 1.24579 D20 -1.22377 -0.00432 0.00000 -0.00488 -0.00432 -1.22809 D21 2.93370 -0.00700 0.00000 -0.01211 -0.01159 2.92211 D22 0.83721 -0.00376 0.00000 -0.00679 -0.00643 0.83078 D23 0.79001 -0.01648 0.00000 -0.02356 -0.02405 0.76596 D24 -1.33570 -0.01917 0.00000 -0.03079 -0.03131 -1.36702 D25 2.85100 -0.01592 0.00000 -0.02547 -0.02616 2.82484 D26 2.98218 0.00503 0.00000 0.01006 0.01048 2.99265 D27 0.85647 0.00234 0.00000 0.00284 0.00321 0.85967 D28 -1.24002 0.00559 0.00000 0.00816 0.00836 -1.23166 D29 0.97694 0.01588 0.00000 0.02146 0.02186 0.99880 D30 3.07394 0.04037 0.00000 0.06492 0.06572 3.13966 D31 3.13544 -0.00682 0.00000 -0.01080 -0.01141 3.12403 D32 -1.05075 0.01767 0.00000 0.03266 0.03245 -1.01830 D33 -0.99214 -0.02219 0.00000 -0.03101 -0.03146 -1.02360 D34 1.10486 0.00230 0.00000 0.01245 0.01240 1.11726 D35 -0.82194 -0.00010 0.00000 -0.00734 -0.00727 -0.82921 D36 1.35731 -0.00802 0.00000 -0.02390 -0.02404 1.33327 D37 -2.76972 -0.01152 0.00000 -0.03615 -0.03489 -2.80461 D38 -2.97611 0.00737 0.00000 0.01198 0.01145 -2.96466 D39 -0.79686 -0.00055 0.00000 -0.00457 -0.00531 -0.80218 D40 1.35929 -0.00405 0.00000 -0.01683 -0.01617 1.34312 D41 1.28648 -0.03607 0.00000 -0.05328 -0.05350 1.23298 D42 -2.81746 -0.04399 0.00000 -0.06984 -0.07027 -2.88773 D43 -0.66130 -0.04749 0.00000 -0.08209 -0.08112 -0.74242 D44 2.87351 0.00175 0.00000 0.00983 0.00892 2.88243 D45 -1.31553 0.00457 0.00000 0.01245 0.01172 -1.30380 D46 0.80865 0.02111 0.00000 0.03666 0.03587 0.84452 D47 0.77908 0.01144 0.00000 0.02169 0.02315 0.80222 D48 2.87322 0.01426 0.00000 0.02432 0.02595 2.89917 D49 -1.28579 0.03080 0.00000 0.04853 0.05010 -1.23569 D50 -1.25123 -0.01216 0.00000 -0.01625 -0.01705 -1.26829 D51 0.84291 -0.00934 0.00000 -0.01362 -0.01425 0.82866 D52 2.96709 0.00720 0.00000 0.01059 0.00990 2.97699 D53 -0.27442 0.00681 0.00000 0.01123 0.01166 -0.26276 D54 -2.48552 0.01733 0.00000 0.02728 0.02716 -2.45836 D55 1.72673 0.06504 0.00000 0.09783 0.09808 1.82480 D56 1.71727 -0.01177 0.00000 -0.01374 -0.01334 1.70394 D57 -0.49383 -0.00125 0.00000 0.00231 0.00217 -0.49166 D58 -2.56476 0.04647 0.00000 0.07286 0.07308 -2.49168 D59 -2.44136 -0.03064 0.00000 -0.03782 -0.03764 -2.47900 D60 1.63073 -0.02012 0.00000 -0.02177 -0.02214 1.60859 D61 -0.44021 0.02760 0.00000 0.04878 0.04877 -0.39144 D62 -1.77443 -0.03643 0.00000 -0.06996 -0.06978 -1.84421 D63 1.37469 -0.01535 0.00000 -0.02977 -0.02922 1.34547 D64 2.42018 -0.02058 0.00000 -0.03958 -0.03956 2.38062 D65 -0.71389 0.00051 0.00000 0.00061 0.00100 -0.71289 D66 0.27057 -0.01838 0.00000 -0.03689 -0.03707 0.23351 D67 -2.86349 0.00270 0.00000 0.00330 0.00349 -2.86000 D68 2.55449 -0.03593 0.00000 -0.04979 -0.04904 2.50544 D69 -0.57758 -0.04398 0.00000 -0.06999 -0.06929 -0.64687 D70 0.52146 -0.02345 0.00000 -0.04551 -0.04594 0.47551 D71 -2.61061 -0.03150 0.00000 -0.06571 -0.06619 -2.67680 D72 -1.54363 -0.01329 0.00000 -0.02382 -0.02487 -1.56850 D73 1.60749 -0.02135 0.00000 -0.04402 -0.04512 1.56237 D74 0.29853 -0.02083 0.00000 -0.03268 -0.03276 0.26578 D75 2.49834 -0.00956 0.00000 -0.01709 -0.01720 2.48114 D76 -1.68153 -0.01055 0.00000 -0.01896 -0.01886 -1.70039 D77 -1.68586 -0.03172 0.00000 -0.05210 -0.05209 -1.73795 D78 0.51394 -0.02044 0.00000 -0.03651 -0.03653 0.47741 D79 2.61726 -0.02144 0.00000 -0.03838 -0.03819 2.57907 D80 2.49657 -0.01261 0.00000 -0.02036 -0.02043 2.47614 D81 -1.58681 -0.00134 0.00000 -0.00477 -0.00487 -1.59168 D82 0.51650 -0.00233 0.00000 -0.00664 -0.00653 0.50998 D83 0.04001 0.00773 0.00000 0.01289 0.01301 0.05303 D84 -3.10910 -0.01307 0.00000 -0.02700 -0.02579 -3.13489 D85 -0.34351 0.00538 0.00000 0.01603 0.01674 -0.32677 D86 2.78855 0.01425 0.00000 0.03706 0.03609 2.82464 Item Value Threshold Converged? Maximum Force 0.085102 0.000450 NO RMS Force 0.027499 0.000300 NO Maximum Displacement 0.508781 0.001800 NO RMS Displacement 0.098918 0.001200 NO Predicted change in Energy=-1.321590D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989240 0.485124 -0.600390 2 6 0 -0.494659 0.548212 -0.192474 3 6 0 -1.534947 2.841391 -0.428603 4 6 0 -2.549501 1.742649 -0.721291 5 1 0 -2.545783 -0.098247 0.121145 6 1 0 -3.402227 1.832178 -0.061869 7 6 0 0.168642 1.265661 -1.383804 8 1 0 -0.189179 0.668960 -2.218717 9 6 0 -0.285761 2.718730 -1.382742 10 1 0 -0.464658 3.069411 -2.394403 11 1 0 -1.988047 3.821035 -0.545665 12 1 0 -0.063116 -0.444663 -0.107534 13 6 0 -0.974884 2.654228 1.022635 14 1 0 -0.101046 3.266331 1.080783 15 1 0 -1.650029 2.939018 1.822821 16 6 0 -0.567377 1.188426 1.197489 17 1 0 0.339091 1.152053 1.792641 18 1 0 -1.348514 0.617669 1.693937 19 6 0 1.694254 1.428213 -1.425271 20 6 0 0.957468 3.471024 -0.844868 21 8 0 2.147261 2.755996 -1.144810 22 8 0 0.998444 4.555173 -0.237772 23 8 0 2.487814 0.528542 -1.722279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550532 0.000000 3 C 2.405803 2.529155 0.000000 4 C 1.381983 2.434893 1.523884 0.000000 5 H 1.081977 2.173333 3.156816 2.024503 0.000000 6 H 2.025115 3.181129 2.154005 1.081663 2.119796 7 C 2.424754 1.540769 2.509492 2.838088 3.390165 8 H 2.427550 2.052695 3.120105 2.994363 3.408393 9 C 2.915975 2.484255 1.576672 2.552405 3.912127 10 H 3.495908 3.347512 2.249863 2.984321 4.548969 11 H 3.336360 3.614737 1.085682 2.160038 4.014534 12 H 2.194850 1.085931 3.614903 3.367958 2.517128 13 C 2.892773 2.478388 1.566777 2.520253 3.294925 14 H 3.758554 3.027256 2.124827 3.400590 4.268258 15 H 3.465344 3.333504 2.256476 2.951755 3.594865 16 C 2.397644 1.532044 2.512501 2.813840 2.593865 17 H 3.404778 2.236167 3.361518 3.874612 3.560849 18 H 2.385798 2.071820 3.079752 2.922546 2.102300 19 C 3.890755 2.661865 3.663081 4.313225 4.764388 20 C 4.202196 3.328230 2.604198 3.911698 5.093686 21 O 4.750147 3.572253 3.752186 4.823465 5.636844 22 O 5.061921 4.276346 3.064561 4.553240 5.860434 23 O 4.615683 3.351989 4.817206 5.277364 5.397052 6 7 8 9 10 6 H 0.000000 7 C 3.849619 0.000000 8 H 4.040885 1.086815 0.000000 9 C 3.499006 1.522462 2.215793 0.000000 10 H 3.949781 2.162381 2.422586 1.085559 0.000000 11 H 2.487874 3.447278 3.996324 2.193982 2.510674 12 H 4.041752 2.146576 2.390217 3.418008 4.211855 13 C 2.782788 3.004450 3.881363 2.502977 3.479778 14 H 3.776274 3.185844 4.200095 2.530404 3.499701 15 H 2.801312 4.048473 4.860172 3.490758 4.382589 16 C 3.168087 2.685286 3.476109 3.013093 4.055902 17 H 4.230749 3.183043 4.074731 3.595549 4.674784 18 H 2.962368 3.492012 4.081120 3.874255 4.848377 19 C 5.291141 1.534807 2.180215 2.363832 2.879870 20 C 4.722906 2.403398 3.324729 1.549475 2.141213 21 O 5.729138 2.488604 3.311789 2.444912 2.912358 22 O 5.177987 3.580900 4.520756 2.516478 2.999868 23 O 6.256917 2.456922 2.726253 3.550341 3.952829 11 12 13 14 15 11 H 0.000000 12 H 4.700373 0.000000 13 C 2.201705 3.422241 0.000000 14 H 2.552215 3.896795 1.068477 0.000000 15 H 2.549890 4.206408 1.085000 1.748457 0.000000 16 C 3.462300 2.150429 1.531409 2.132785 2.151220 17 H 4.243432 2.514346 2.139152 2.273903 2.674089 18 H 3.960603 2.454811 2.176653 2.991244 2.344394 19 C 4.478688 2.886597 3.823565 3.589162 4.900700 20 C 2.981290 4.113132 2.808684 2.206917 3.768108 21 O 4.312083 4.025659 3.802100 3.204464 4.822836 22 O 3.090774 5.112948 3.015997 2.146760 3.724568 23 O 5.679636 3.172030 4.903404 4.696258 5.958177 16 17 18 19 20 16 C 0.000000 17 H 1.084994 0.000000 18 H 1.087382 1.772940 0.000000 19 C 3.471503 3.502525 4.432253 0.000000 20 C 3.421494 3.566015 4.461469 2.247843 0.000000 21 O 3.913170 3.804041 4.985114 1.430693 1.420154 22 O 3.980798 4.017281 4.974298 3.416458 1.243231 23 O 4.277228 4.166586 5.137692 1.235864 3.430744 21 22 23 21 O 0.000000 22 O 2.319383 0.000000 23 O 2.326156 4.542658 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 -2.108526 -1.279095 -0.482038 2 6 0 -0.852352 -1.275651 0.426899 3 6 0 -1.310099 0.986943 -0.606426 4 6 0 -2.352984 -0.037321 -1.037119 5 1 0 -2.972187 -1.607359 0.080996 6 1 0 -3.344980 0.299139 -0.767430 7 6 0 0.291971 -0.943793 -0.550016 8 1 0 0.130269 -1.685026 -1.328215 9 6 0 0.140710 0.505133 -0.992311 10 1 0 0.378836 0.615496 -2.045665 11 1 0 -1.508261 1.950488 -1.065793 12 1 0 -0.665810 -2.257520 0.851612 13 6 0 -1.312850 1.101369 0.956165 14 1 0 -0.411583 1.614041 1.214098 15 1 0 -2.151721 1.641765 1.382183 16 6 0 -1.266141 -0.312048 1.543772 17 1 0 -0.634446 -0.297182 2.425788 18 1 0 -2.259675 -0.659437 1.816921 19 6 0 1.745596 -0.957209 -0.057647 20 6 0 1.248720 1.231121 -0.188489 21 8 0 2.316099 0.343816 0.111887 22 8 0 1.284114 2.420059 0.173172 23 8 0 2.411698 -1.980262 0.134787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3014448 0.8667257 0.6546673 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1140821261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998855 -0.015606 0.020675 0.040223 Ang= -5.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.387031362775E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.014339446 0.053599990 0.039916824 2 6 -0.011491128 -0.008027660 -0.032606789 3 6 0.019009349 -0.007802520 -0.024467439 4 6 0.062481921 -0.019422847 0.049833298 5 1 -0.014886462 -0.040223400 -0.016467311 6 1 -0.037218713 0.013354423 -0.020147819 7 6 0.018931141 0.019489529 0.033158930 8 1 0.000520780 -0.007023648 -0.027781082 9 6 -0.007906999 0.005982680 0.041884487 10 1 -0.009704451 0.009965482 -0.017711550 11 1 -0.006838020 0.020032137 -0.001195408 12 1 0.009467529 -0.022150938 0.001705858 13 6 -0.020200909 -0.034493329 -0.030224048 14 1 0.026222111 0.022557849 0.012533039 15 1 -0.019366294 0.007609064 0.009125045 16 6 -0.001522151 0.024950939 -0.031314059 17 1 0.021001624 -0.006342257 0.006310887 18 1 -0.015144408 -0.009261430 0.021615167 19 6 0.013519705 -0.030235688 -0.003309391 20 6 -0.006878587 0.034005292 0.002512643 21 8 -0.039750135 -0.023321362 0.005460892 22 8 0.015341296 -0.043210111 -0.030761174 23 8 -0.009926644 0.039967805 0.011929000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062481921 RMS 0.024226479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052196703 RMS 0.011553390 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.90D-02 DEPred=-1.32D-01 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3194D+00 Trust test= 5.98D-01 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00527 0.00563 0.00734 0.00895 Eigenvalues --- 0.01204 0.01993 0.02240 0.02806 0.02972 Eigenvalues --- 0.03557 0.03627 0.03986 0.04370 0.04775 Eigenvalues --- 0.04990 0.05118 0.05184 0.05547 0.05983 Eigenvalues --- 0.06184 0.06454 0.07092 0.07375 0.07717 Eigenvalues --- 0.07797 0.08269 0.09018 0.09364 0.09785 Eigenvalues --- 0.10333 0.12025 0.14289 0.16488 0.18828 Eigenvalues --- 0.22429 0.24059 0.24982 0.25094 0.25522 Eigenvalues --- 0.26245 0.26799 0.27690 0.27903 0.28884 Eigenvalues --- 0.29177 0.29461 0.33570 0.36389 0.36549 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.42457 Eigenvalues --- 0.73777 0.75843 0.85294 RFO step: Lambda=-1.23152200D-01 EMin= 4.15821771D-03 Quartic linear search produced a step of 0.67608. Iteration 1 RMS(Cart)= 0.07132348 RMS(Int)= 0.00873747 Iteration 2 RMS(Cart)= 0.00852594 RMS(Int)= 0.00295318 Iteration 3 RMS(Cart)= 0.00016837 RMS(Int)= 0.00294797 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00294797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93008 -0.01387 -0.02741 -0.04303 -0.06955 2.86053 R2 2.61157 -0.00552 -0.01577 -0.00958 -0.02150 2.59007 R3 2.04464 0.01836 0.01530 0.04466 0.05997 2.10461 R4 2.91163 -0.00661 0.01745 -0.03394 -0.01773 2.89390 R5 2.05211 0.02415 0.02035 0.05854 0.07889 2.13100 R6 2.89514 0.00461 0.00829 0.01656 0.02392 2.91906 R7 2.87972 -0.01455 -0.01538 -0.04369 -0.05689 2.82283 R8 2.97948 -0.02291 0.05019 -0.13038 -0.08051 2.89896 R9 2.05164 0.02106 0.02004 0.04909 0.06913 2.12077 R10 2.96078 -0.00928 0.03566 -0.06482 -0.02922 2.93156 R11 2.04405 0.01816 0.01490 0.04438 0.05928 2.10333 R12 2.05378 0.02503 0.02148 0.06034 0.08182 2.13560 R13 2.87704 0.00952 0.03669 0.01334 0.04666 2.92370 R14 2.90037 -0.01416 -0.00524 -0.05247 -0.05822 2.84215 R15 2.05141 0.02132 0.01988 0.05006 0.06994 2.12135 R16 2.92808 -0.01903 0.02456 -0.08743 -0.06373 2.86436 R17 2.01913 0.03505 -0.00195 0.11188 0.10994 2.12907 R18 2.05035 0.02078 0.01916 0.04896 0.06812 2.11847 R19 2.89394 0.00911 0.01004 0.03317 0.04179 2.93573 R20 2.05034 0.02122 0.01916 0.05035 0.06951 2.11985 R21 2.05485 0.02561 0.02221 0.06155 0.08375 2.13861 R22 2.70362 -0.03223 -0.03079 -0.08132 -0.11098 2.59264 R23 2.33544 -0.03834 -0.02879 -0.03806 -0.06686 2.26859 R24 2.68370 -0.02512 -0.03344 -0.04981 -0.08180 2.60190 R25 2.34937 -0.05220 -0.01938 -0.07006 -0.08944 2.25992 A1 1.95710 -0.00202 -0.00058 -0.00256 -0.00302 1.95408 A2 1.92017 0.01439 0.01598 0.11191 0.11517 2.03534 A3 1.91817 0.00992 0.01465 0.09925 0.09926 2.01742 A4 1.80338 0.00130 -0.01359 0.01635 0.00299 1.80638 A5 1.94597 0.00277 0.00296 0.01644 0.01956 1.96552 A6 1.78230 -0.00588 -0.02719 -0.01520 -0.04274 1.73956 A7 1.89140 -0.00159 -0.01242 0.00162 -0.01171 1.87969 A8 2.12627 -0.00332 0.04581 -0.07242 -0.02726 2.09901 A9 1.90707 0.00667 0.00186 0.05476 0.05674 1.96381 A10 1.93388 -0.00181 -0.01860 -0.00023 -0.01637 1.91751 A11 1.93054 0.00600 0.00618 0.02511 0.03126 1.96180 A12 1.90685 -0.00936 -0.04998 -0.02703 -0.07579 1.83106 A13 1.91304 -0.00330 -0.01089 -0.00750 -0.02161 1.89143 A14 1.84214 0.00525 0.06304 -0.01983 0.04237 1.88451 A15 1.93569 0.00309 0.01316 0.02749 0.03990 1.97559 A16 1.94913 0.01159 0.01955 0.05033 0.06724 2.01637 A17 1.91940 0.00608 0.00702 0.08786 0.07492 1.99432 A18 1.92633 0.00963 0.01202 0.09200 0.08612 2.01244 A19 1.76868 0.00143 -0.02386 0.03383 0.01024 1.77892 A20 1.89166 0.00040 0.01169 0.01145 0.02363 1.91529 A21 2.09223 0.00084 0.02892 -0.03849 -0.01050 2.08174 A22 2.01117 -0.00289 0.00902 -0.03397 -0.02529 1.98588 A23 1.94406 -0.00271 -0.01149 -0.01546 -0.02572 1.91835 A24 1.76768 0.00257 -0.01071 0.03645 0.02433 1.79201 A25 1.88720 0.00371 -0.02495 0.03782 0.01147 1.89867 A26 1.99135 -0.00135 0.00366 -0.01526 -0.01141 1.97994 A27 1.96910 0.00494 0.06042 -0.00454 0.05865 2.02775 A28 1.93569 -0.00201 0.00410 -0.01475 -0.01005 1.92565 A29 1.79687 -0.00453 0.00022 -0.01104 -0.01343 1.78344 A30 1.87432 -0.00114 -0.04305 0.00736 -0.03663 1.83769 A31 1.84868 0.00058 0.02317 -0.00223 0.02123 1.86991 A32 2.01454 -0.00305 0.00064 -0.03060 -0.02993 1.98461 A33 1.89148 0.00145 -0.00194 0.01395 0.01103 1.90251 A34 1.89483 -0.00133 -0.01180 -0.00628 -0.01814 1.87670 A35 1.90127 -0.00128 -0.02529 0.00921 -0.01599 1.88528 A36 1.90987 0.00351 0.01329 0.01705 0.03102 1.94088 A37 1.88496 0.00003 0.00379 0.01497 0.01662 1.90158 A38 2.03085 -0.00208 0.00785 -0.03304 -0.02480 2.00605 A39 1.80181 0.00222 -0.01045 0.02833 0.01863 1.82044 A40 1.89340 0.00317 -0.00260 0.02681 0.02490 1.91830 A41 1.94269 -0.00194 0.00179 -0.02532 -0.02293 1.91976 A42 1.90936 -0.00166 -0.00044 -0.01400 -0.01462 1.89474 A43 1.99077 -0.01110 0.01116 -0.05646 -0.04673 1.94404 A44 2.17445 0.02801 0.01333 0.10620 0.11921 2.29366 A45 2.11695 -0.01706 -0.02516 -0.05072 -0.07553 2.04142 A46 1.93311 -0.00523 -0.00611 -0.00835 -0.01558 1.91753 A47 2.23871 0.02205 0.04615 0.05050 0.09707 2.33578 A48 2.11132 -0.01679 -0.04005 -0.04186 -0.08146 2.02986 A49 1.81666 0.02208 0.02211 0.07147 0.09481 1.91147 D1 -1.10645 0.00556 -0.01184 0.05098 0.03983 -1.06662 D2 -3.13436 0.00543 0.00903 0.03248 0.04281 -3.09155 D3 1.11431 -0.00030 0.02070 -0.02991 -0.00766 1.10665 D4 3.03631 -0.01607 -0.04105 -0.15474 -0.19865 2.83766 D5 1.00840 -0.01620 -0.02017 -0.17324 -0.19568 0.81273 D6 -1.02612 -0.02193 -0.00850 -0.23562 -0.24615 -1.27227 D7 0.00722 0.00045 0.00185 0.00319 0.00581 0.01302 D8 -2.13760 -0.02417 -0.03067 -0.21137 -0.24568 -2.38328 D9 2.14878 0.02459 0.03180 0.21592 0.25147 2.40026 D10 0.00397 -0.00002 -0.00071 0.00137 -0.00002 0.00395 D11 -0.90794 -0.00488 0.00220 -0.03934 -0.03736 -0.94530 D12 1.21533 -0.00727 0.00561 -0.05570 -0.05038 1.16494 D13 -3.05406 -0.00303 0.01816 -0.02319 -0.00592 -3.05998 D14 1.15833 -0.00178 -0.00737 -0.01152 -0.01876 1.13956 D15 -3.00159 -0.00417 -0.00397 -0.02788 -0.03178 -3.03338 D16 -0.98779 0.00008 0.00859 0.00463 0.01268 -0.97512 D17 -2.89128 0.00346 0.02243 0.00590 0.02820 -2.86308 D18 -0.76801 0.00107 0.02583 -0.01046 0.01518 -0.75284 D19 1.24579 0.00532 0.03839 0.02206 0.05964 1.30542 D20 -1.22809 0.00281 -0.00292 0.03283 0.02880 -1.19930 D21 2.92211 0.00006 -0.00783 0.00873 0.00049 2.92260 D22 0.83078 0.00171 -0.00435 0.02452 0.01943 0.85022 D23 0.76596 -0.00181 -0.01626 0.00472 -0.01162 0.75434 D24 -1.36702 -0.00456 -0.02117 -0.01938 -0.03993 -1.40694 D25 2.82484 -0.00291 -0.01768 -0.00360 -0.02099 2.80385 D26 2.99265 -0.00022 0.00708 -0.00178 0.00499 2.99764 D27 0.85967 -0.00297 0.00217 -0.02588 -0.02332 0.83635 D28 -1.23166 -0.00132 0.00565 -0.01009 -0.00438 -1.23604 D29 0.99880 -0.00399 0.01478 -0.04164 -0.02692 0.97188 D30 3.13966 0.01871 0.04443 0.17131 0.22074 -2.92279 D31 3.12403 -0.00531 -0.00772 -0.03422 -0.04452 3.07950 D32 -1.01830 0.01738 0.02194 0.17873 0.20314 -0.81516 D33 -1.02360 -0.00377 -0.02127 -0.00146 -0.02621 -1.04981 D34 1.11726 0.01892 0.00838 0.21149 0.22145 1.33871 D35 -0.82921 0.00631 -0.00492 0.04016 0.03476 -0.79445 D36 1.33327 0.00558 -0.01625 0.03912 0.02247 1.35574 D37 -2.80461 0.00693 -0.02359 0.03334 0.01072 -2.79389 D38 -2.96466 0.00219 0.00774 0.01379 0.02066 -2.94399 D39 -0.80218 0.00145 -0.00359 0.01274 0.00837 -0.79381 D40 1.34312 0.00281 -0.01093 0.00696 -0.00337 1.33975 D41 1.23298 -0.00272 -0.03617 -0.00359 -0.03979 1.19319 D42 -2.88773 -0.00345 -0.04751 -0.00463 -0.05209 -2.93981 D43 -0.74242 -0.00210 -0.05484 -0.01041 -0.06383 -0.80625 D44 2.88243 -0.00073 0.00603 0.00437 0.01047 2.89290 D45 -1.30380 -0.00384 0.00792 -0.02368 -0.01545 -1.31926 D46 0.84452 -0.00024 0.02425 -0.01195 0.01241 0.85693 D47 0.80222 0.00330 0.01565 0.02954 0.04628 0.84851 D48 2.89917 0.00019 0.01754 0.00148 0.02036 2.91953 D49 -1.23569 0.00379 0.03387 0.01321 0.04823 -1.18746 D50 -1.26829 0.00253 -0.01153 0.03567 0.02300 -1.24528 D51 0.82866 -0.00058 -0.00963 0.00761 -0.00292 0.82574 D52 2.97699 0.00302 0.00669 0.01934 0.02495 3.00194 D53 -0.26276 0.00317 0.00788 0.01795 0.02579 -0.23698 D54 -2.45836 0.00363 0.01836 0.02057 0.03900 -2.41936 D55 1.82480 0.00819 0.06631 0.02420 0.09165 1.91645 D56 1.70394 0.00359 -0.00902 0.04834 0.03924 1.74318 D57 -0.49166 0.00405 0.00146 0.05097 0.05245 -0.43921 D58 -2.49168 0.00862 0.04941 0.05459 0.10510 -2.38658 D59 -2.47900 0.00053 -0.02545 0.03648 0.01113 -2.46787 D60 1.60859 0.00100 -0.01497 0.03910 0.02435 1.63294 D61 -0.39144 0.00556 0.03298 0.04273 0.07700 -0.31444 D62 -1.84421 -0.00642 -0.04717 -0.04652 -0.09326 -1.93747 D63 1.34547 -0.00238 -0.01975 -0.02170 -0.03947 1.30601 D64 2.38062 -0.00669 -0.02674 -0.05097 -0.07810 2.30252 D65 -0.71289 -0.00265 0.00068 -0.02615 -0.02430 -0.73718 D66 0.23351 -0.00347 -0.02506 -0.02497 -0.04991 0.18360 D67 -2.86000 0.00057 0.00236 -0.00015 0.00389 -2.85611 D68 2.50544 -0.00671 -0.03316 -0.03980 -0.07169 2.43375 D69 -0.64687 -0.00328 -0.04685 -0.00886 -0.05439 -0.70126 D70 0.47551 -0.01074 -0.03106 -0.07590 -0.10555 0.36996 D71 -2.67680 -0.00731 -0.04475 -0.04495 -0.08825 -2.76505 D72 -1.56850 -0.00586 -0.01681 -0.05715 -0.07410 -1.64260 D73 1.56237 -0.00243 -0.03050 -0.02621 -0.05680 1.50557 D74 0.26578 -0.00425 -0.02215 -0.01989 -0.04233 0.22345 D75 2.48114 -0.00472 -0.01163 -0.03339 -0.04524 2.43590 D76 -1.70039 -0.00591 -0.01275 -0.04894 -0.06167 -1.76205 D77 -1.73795 -0.00503 -0.03522 -0.02950 -0.06474 -1.80270 D78 0.47741 -0.00550 -0.02470 -0.04300 -0.06765 0.40976 D79 2.57907 -0.00669 -0.02582 -0.05855 -0.08408 2.49498 D80 2.47614 -0.00471 -0.01381 -0.03725 -0.05108 2.42506 D81 -1.59168 -0.00518 -0.00329 -0.05076 -0.05399 -1.64567 D82 0.50998 -0.00637 -0.00441 -0.06631 -0.07042 0.43956 D83 0.05303 -0.00103 0.00880 -0.01415 -0.00558 0.04744 D84 -3.13489 -0.00354 -0.01744 -0.03325 -0.04494 3.10335 D85 -0.32677 0.00338 0.01132 0.04136 0.05524 -0.27153 D86 2.82464 -0.00003 0.02440 0.01239 0.04013 2.86477 Item Value Threshold Converged? Maximum Force 0.052197 0.000450 NO RMS Force 0.011553 0.000300 NO Maximum Displacement 0.385926 0.001800 NO RMS Displacement 0.072718 0.001200 NO Predicted change in Energy=-6.445852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947466 0.497343 -0.542985 2 6 0 -0.478038 0.518952 -0.180095 3 6 0 -1.507508 2.876207 -0.394219 4 6 0 -2.469896 1.760693 -0.640823 5 1 0 -2.582389 -0.245750 -0.009097 6 1 0 -3.469106 1.880575 -0.165375 7 6 0 0.166943 1.274188 -1.345755 8 1 0 -0.196554 0.682253 -2.237178 9 6 0 -0.306455 2.747127 -1.339823 10 1 0 -0.522807 3.091498 -2.386134 11 1 0 -1.973374 3.885277 -0.549861 12 1 0 -0.024270 -0.512877 -0.147157 13 6 0 -1.001608 2.653872 1.055335 14 1 0 -0.090396 3.302212 1.192063 15 1 0 -1.744947 2.946023 1.842000 16 6 0 -0.565436 1.171651 1.217205 17 1 0 0.375289 1.114525 1.825611 18 1 0 -1.374630 0.586064 1.749223 19 6 0 1.664041 1.408927 -1.396285 20 6 0 0.951431 3.485751 -0.927924 21 8 0 2.056999 2.706249 -1.184549 22 8 0 1.160489 4.558292 -0.441995 23 8 0 2.523695 0.618064 -1.673221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513729 0.000000 3 C 2.423776 2.581145 0.000000 4 C 1.370606 2.392005 1.493779 0.000000 5 H 1.113710 2.245507 3.324200 2.106549 0.000000 6 H 2.090768 3.286445 2.211678 1.113033 2.309101 7 C 2.391371 1.531387 2.505129 2.772460 3.414043 8 H 2.443394 2.082665 3.150957 2.979843 3.393780 9 C 2.896446 2.517772 1.534066 2.478332 3.988486 10 H 3.486617 3.389190 2.232423 2.933992 4.585784 11 H 3.388040 3.702013 1.122264 2.183727 4.210547 12 H 2.208145 1.127679 3.707685 3.375487 2.575731 13 C 2.846031 2.521566 1.551314 2.414661 3.469826 14 H 3.785022 3.127238 2.169327 3.376058 4.498983 15 H 3.424208 3.403616 2.249873 2.845165 3.783555 16 C 2.337299 1.544701 2.527786 2.725106 2.753351 17 H 3.374367 2.259586 3.402366 3.820459 3.736892 18 H 2.364367 2.128532 3.139547 2.879527 2.289604 19 C 3.821269 2.619099 3.635350 4.217096 4.763866 20 C 4.181192 3.377059 2.588970 3.842360 5.220750 21 O 4.618074 3.495655 3.655026 4.656446 5.623158 22 O 5.114772 4.366879 3.154346 4.587569 6.105355 23 O 4.613382 3.354050 4.794336 5.225648 5.439447 6 7 8 9 10 6 H 0.000000 7 C 3.870640 0.000000 8 H 4.054373 1.130111 0.000000 9 C 3.483189 1.547156 2.254114 0.000000 10 H 3.883142 2.204713 2.435794 1.122572 0.000000 11 H 2.530588 3.468745 4.032802 2.167498 2.471059 12 H 4.194739 2.160277 2.413753 3.482772 4.272362 13 C 2.859487 3.005707 3.921229 2.495739 3.502067 14 H 3.908884 3.258777 4.316845 2.601009 3.610384 15 H 2.852623 4.075799 4.915472 3.497544 4.403625 16 C 3.293236 2.667519 3.508325 3.014563 4.083097 17 H 4.396617 3.182210 4.125545 3.626312 4.738544 18 H 3.119018 3.525458 4.157945 3.918341 4.909581 19 C 5.299698 1.503998 2.167250 2.382608 2.931408 20 C 4.764370 2.383489 3.300245 1.515752 2.110732 21 O 5.679638 2.376783 3.206725 2.368901 2.871867 22 O 5.355357 3.548134 4.481956 2.497666 2.960514 23 O 6.307234 2.468200 2.778835 3.557220 3.988395 11 12 13 14 15 11 H 0.000000 12 H 4.827518 0.000000 13 C 2.244401 3.525546 0.000000 14 H 2.630565 4.043858 1.126653 0.000000 15 H 2.579801 4.345280 1.121047 1.812961 0.000000 16 C 3.531087 2.234273 1.553522 2.183022 2.220363 17 H 4.340063 2.588416 2.204260 2.324698 2.801795 18 H 4.065598 2.574374 2.212794 3.055674 2.390637 19 C 4.481019 2.846761 3.829623 3.655424 4.946752 20 C 2.976078 4.189346 2.905116 2.369269 3.903107 21 O 4.246980 3.971225 3.791424 3.258030 4.865417 22 O 3.207130 5.216065 3.247072 2.410933 4.032072 23 O 5.671001 3.178054 4.900744 4.716776 5.999790 16 17 18 19 20 16 C 0.000000 17 H 1.121778 0.000000 18 H 1.131703 1.829570 0.000000 19 C 3.443428 3.482552 4.450264 0.000000 20 C 3.501075 3.679213 4.581033 2.245078 0.000000 21 O 3.873057 3.797735 4.987813 1.371966 1.376866 22 O 4.147421 4.197393 5.196813 3.329074 1.195899 23 O 4.266585 4.135691 5.187590 1.200484 3.354268 21 22 23 21 O 0.000000 22 O 2.187505 0.000000 23 O 2.194794 4.347372 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 -2.124446 -1.173072 -0.536297 2 6 0 -0.907543 -1.302492 0.354643 3 6 0 -1.257796 1.090441 -0.547304 4 6 0 -2.291370 0.108377 -0.993008 5 1 0 -3.051398 -1.685772 -0.192426 6 1 0 -3.342044 0.473859 -0.956275 7 6 0 0.252072 -0.908477 -0.564699 8 1 0 0.103620 -1.607237 -1.440397 9 6 0 0.139169 0.589326 -0.935547 10 1 0 0.382729 0.741897 -2.020706 11 1 0 -1.408308 2.105573 -1.001537 12 1 0 -0.730114 -2.362819 0.695063 13 6 0 -1.351902 1.093938 1.001148 14 1 0 -0.428228 1.609646 1.388728 15 1 0 -2.240709 1.650429 1.397489 16 6 0 -1.333601 -0.372923 1.512434 17 1 0 -0.701457 -0.447668 2.436118 18 1 0 -2.384431 -0.707091 1.767070 19 6 0 1.663334 -1.017070 -0.056212 20 6 0 1.302215 1.195548 -0.175730 21 8 0 2.229756 0.220626 0.115737 22 8 0 1.556280 2.299901 0.206410 23 8 0 2.371407 -1.969576 0.124141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3365701 0.8665027 0.6591610 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.4800384576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 -0.020042 0.005429 0.019179 Ang= -3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.974127754536E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 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 -0.018904447 0.025563750 0.034154554 2 6 0.000810385 -0.016698047 -0.011613921 3 6 0.005954596 0.008596753 -0.009868335 4 6 0.000288724 -0.025576503 0.038326071 5 1 0.005180785 -0.010577818 -0.026124469 6 1 -0.004928428 0.008116001 -0.026774218 7 6 -0.008171666 -0.001250513 0.005081433 8 1 0.005860500 0.007838714 -0.005008907 9 6 -0.005257215 -0.006361715 0.001350019 10 1 -0.006864553 -0.000499223 0.001724862 11 1 0.000565450 -0.001914349 0.005174297 12 1 -0.001952800 0.005145218 0.004664046 13 6 0.013272983 -0.011670213 -0.002721100 14 1 -0.004480994 0.000005238 0.003923241 15 1 -0.000078007 -0.002728476 -0.007522937 16 6 0.001580640 0.017336920 -0.005768342 17 1 -0.002801192 -0.001592830 -0.007145313 18 1 0.007084845 0.005409455 0.004739064 19 6 -0.034388394 -0.006076635 0.002574195 20 6 -0.031121799 -0.025223506 -0.015486867 21 8 0.031626071 0.009393604 0.004066318 22 8 0.009582962 0.055277328 0.020381229 23 8 0.037141553 -0.032513152 -0.008124920 ------------------------------------------------------------------- Cartesian Forces: Max 0.055277328 RMS 0.016208849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059532097 RMS 0.008473540 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.87D-02 DEPred=-6.45D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 8.4853D-01 2.6905D+00 Trust test= 9.11D-01 RLast= 8.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00495 0.00545 0.00732 0.00832 Eigenvalues --- 0.01224 0.01711 0.02006 0.02422 0.02800 Eigenvalues --- 0.03139 0.03585 0.03896 0.04282 0.04811 Eigenvalues --- 0.04986 0.05121 0.05171 0.05577 0.05972 Eigenvalues --- 0.06076 0.06470 0.07268 0.07423 0.07717 Eigenvalues --- 0.08012 0.08211 0.09567 0.09738 0.10432 Eigenvalues --- 0.10731 0.12831 0.14040 0.16899 0.18823 Eigenvalues --- 0.22032 0.23716 0.24905 0.25121 0.25449 Eigenvalues --- 0.26090 0.26946 0.27705 0.28134 0.28914 Eigenvalues --- 0.29409 0.29621 0.34357 0.36450 0.37063 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37290 0.40069 0.43074 Eigenvalues --- 0.65998 0.81626 0.94668 RFO step: Lambda=-4.82546643D-02 EMin= 3.95019939D-03 Quartic linear search produced a step of 0.09766. Iteration 1 RMS(Cart)= 0.05788621 RMS(Int)= 0.00708646 Iteration 2 RMS(Cart)= 0.00634366 RMS(Int)= 0.00222558 Iteration 3 RMS(Cart)= 0.00008960 RMS(Int)= 0.00222335 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00222335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86053 0.00855 -0.00679 0.02820 0.02223 2.88276 R2 2.59007 -0.01039 -0.00210 -0.01688 -0.01647 2.57360 R3 2.10461 -0.00842 0.00586 -0.02454 -0.01869 2.08592 R4 2.89390 -0.00159 -0.00173 -0.00446 -0.00702 2.88688 R5 2.13100 -0.00536 0.00770 -0.02030 -0.01260 2.11841 R6 2.91906 -0.00209 0.00234 -0.00723 -0.00532 2.91374 R7 2.82283 0.00841 -0.00556 0.02671 0.02237 2.84520 R8 2.89896 -0.00745 -0.00786 -0.02389 -0.03220 2.86677 R9 2.12077 -0.00267 0.00675 -0.01409 -0.00734 2.11343 R10 2.93156 -0.00516 -0.00285 -0.02139 -0.02428 2.90728 R11 2.10333 -0.00614 0.00579 -0.01961 -0.01382 2.08951 R12 2.13560 -0.00204 0.00799 -0.01375 -0.00576 2.12984 R13 2.92370 0.00116 0.00456 -0.00794 -0.00546 2.91824 R14 2.84215 0.00932 -0.00569 0.02440 0.01872 2.86087 R15 2.12135 -0.00044 0.00683 -0.00938 -0.00255 2.11880 R16 2.86436 0.00803 -0.00622 0.01736 0.01074 2.87510 R17 2.12907 -0.00314 0.01074 -0.01152 -0.00078 2.12828 R18 2.11847 -0.00594 0.00665 -0.02070 -0.01405 2.10443 R19 2.93573 -0.01211 0.00408 -0.03577 -0.03234 2.90339 R20 2.11985 -0.00614 0.00679 -0.02120 -0.01441 2.10544 R21 2.13861 -0.00564 0.00818 -0.02160 -0.01342 2.12519 R22 2.59264 0.03069 -0.01084 0.08165 0.07120 2.66384 R23 2.26859 0.04989 -0.00653 0.06539 0.05886 2.32745 R24 2.60190 0.03097 -0.00799 0.08186 0.07416 2.67606 R25 2.25992 0.05953 -0.00873 0.07357 0.06484 2.32476 A1 1.95408 0.00105 -0.00030 0.00690 0.00535 1.95943 A2 2.03534 0.00484 0.01125 0.06175 0.06002 2.09536 A3 2.01742 0.00378 0.00969 0.07796 0.07444 2.09187 A4 1.80638 0.00420 0.00029 0.01088 0.01203 1.81841 A5 1.96552 -0.00042 0.00191 0.01085 0.01188 1.97740 A6 1.73956 0.00195 -0.00417 0.02412 0.02000 1.75956 A7 1.87969 0.00004 -0.00114 0.00649 0.00464 1.88433 A8 2.09901 -0.00880 -0.00266 -0.05860 -0.06125 2.03776 A9 1.96381 0.00347 0.00554 0.01077 0.01569 1.97950 A10 1.91751 0.00435 -0.00160 0.00377 0.00331 1.92083 A11 1.96180 -0.00190 0.00305 -0.01025 -0.00794 1.95386 A12 1.83106 0.00282 -0.00740 0.01664 0.00953 1.84058 A13 1.89143 0.00009 -0.00211 0.01024 0.00772 1.89915 A14 1.88451 -0.00780 0.00414 -0.03276 -0.02887 1.85564 A15 1.97559 0.00235 0.00390 0.01103 0.01500 1.99059 A16 2.01637 -0.00101 0.00657 -0.00213 0.00316 2.01953 A17 1.99432 0.00561 0.00732 0.08445 0.07831 2.07263 A18 2.01244 0.00433 0.00841 0.05974 0.05443 2.06687 A19 1.77892 0.00612 0.00100 0.03260 0.03358 1.81250 A20 1.91529 -0.00228 0.00231 0.00287 0.00530 1.92060 A21 2.08174 -0.00658 -0.00103 -0.03187 -0.03309 2.04865 A22 1.98588 -0.00465 -0.00247 -0.03108 -0.03347 1.95241 A23 1.91835 -0.00254 -0.00251 -0.00976 -0.01146 1.90688 A24 1.79201 0.00887 0.00238 0.03172 0.03397 1.82598 A25 1.89867 0.00177 0.00112 0.01298 0.01355 1.91222 A26 1.97994 -0.00007 -0.00111 -0.01529 -0.01633 1.96361 A27 2.02775 -0.00661 0.00573 -0.00971 -0.00323 2.02452 A28 1.92565 -0.00259 -0.00098 -0.01252 -0.01292 1.91272 A29 1.78344 0.00589 -0.00131 0.02484 0.02253 1.80596 A30 1.83769 0.00206 -0.00358 0.00253 -0.00154 1.83615 A31 1.86991 -0.00026 0.00207 0.00952 0.01140 1.88131 A32 1.98461 -0.00165 -0.00292 -0.01771 -0.02049 1.96413 A33 1.90251 0.00144 0.00108 0.00976 0.01059 1.91310 A34 1.87670 -0.00001 -0.00177 -0.00426 -0.00598 1.87072 A35 1.88528 0.00172 -0.00156 0.00935 0.00740 1.89268 A36 1.94088 -0.00106 0.00303 -0.00500 -0.00166 1.93923 A37 1.90158 0.00267 0.00162 0.01601 0.01674 1.91831 A38 2.00605 -0.00350 -0.00242 -0.02241 -0.02457 1.98148 A39 1.82044 0.00281 0.00182 0.02345 0.02559 1.84604 A40 1.91830 0.00279 0.00243 0.01548 0.01805 1.93634 A41 1.91976 -0.00425 -0.00224 -0.02204 -0.02396 1.89579 A42 1.89474 -0.00084 -0.00143 -0.01176 -0.01316 1.88158 A43 1.94404 -0.00646 -0.00456 -0.02125 -0.02650 1.91754 A44 2.29366 0.00528 0.01164 0.00880 0.02070 2.31436 A45 2.04142 0.00119 -0.00738 0.01238 0.00538 2.04680 A46 1.91753 -0.00331 -0.00152 -0.00528 -0.00809 1.90944 A47 2.33578 0.00039 0.00948 -0.01297 -0.00287 2.33291 A48 2.02986 0.00292 -0.00795 0.01830 0.01097 2.04083 A49 1.91147 -0.00356 0.00926 -0.00279 0.00579 1.91726 D1 -1.06662 0.00264 0.00389 0.01570 0.01980 -1.04682 D2 -3.09155 0.00036 0.00418 -0.00339 0.00131 -3.09024 D3 1.10665 -0.00463 -0.00075 -0.03449 -0.03461 1.07204 D4 2.83766 -0.00987 -0.01940 -0.18338 -0.20426 2.63340 D5 0.81273 -0.01216 -0.01911 -0.20247 -0.22275 0.58998 D6 -1.27227 -0.01714 -0.02404 -0.23357 -0.25867 -1.53093 D7 0.01302 -0.00031 0.00057 0.00214 0.00287 0.01590 D8 -2.38328 -0.01282 -0.02399 -0.19287 -0.22030 -2.60357 D9 2.40026 0.01258 0.02456 0.19193 0.21982 2.62007 D10 0.00395 0.00007 0.00000 -0.00308 -0.00335 0.00060 D11 -0.94530 -0.00050 -0.00365 -0.01275 -0.01597 -0.96128 D12 1.16494 -0.00359 -0.00492 -0.02966 -0.03386 1.13108 D13 -3.05998 0.00183 -0.00058 -0.00704 -0.00750 -3.06748 D14 1.13956 0.00115 -0.00183 0.00809 0.00608 1.14564 D15 -3.03338 -0.00195 -0.00310 -0.00882 -0.01181 -3.04519 D16 -0.97512 0.00347 0.00124 0.01380 0.01456 -0.96056 D17 -2.86308 -0.00179 0.00275 -0.02324 -0.02039 -2.88347 D18 -0.75284 -0.00489 0.00148 -0.04015 -0.03828 -0.79112 D19 1.30542 0.00053 0.00582 -0.01753 -0.01191 1.29351 D20 -1.19930 0.00318 0.00281 0.03749 0.03934 -1.15996 D21 2.92260 -0.00008 0.00005 0.02066 0.02041 2.94301 D22 0.85022 0.00098 0.00190 0.03165 0.03320 0.88342 D23 0.75434 0.00602 -0.00113 0.04319 0.04171 0.79606 D24 -1.40694 0.00276 -0.00390 0.02636 0.02278 -1.38416 D25 2.80385 0.00382 -0.00205 0.03735 0.03558 2.83943 D26 2.99764 0.00106 0.00049 0.00638 0.00616 3.00380 D27 0.83635 -0.00220 -0.00228 -0.01044 -0.01277 0.82358 D28 -1.23604 -0.00114 -0.00043 0.00055 0.00002 -1.23601 D29 0.97188 -0.00253 -0.00263 -0.01045 -0.01312 0.95876 D30 -2.92279 0.01063 0.02156 0.19684 0.21963 -2.70315 D31 3.07950 -0.00067 -0.00435 -0.00165 -0.00633 3.07317 D32 -0.81516 0.01249 0.01984 0.20564 0.22642 -0.58874 D33 -1.04981 0.00299 -0.00256 0.01704 0.01386 -1.03595 D34 1.33871 0.01615 0.02163 0.22433 0.24661 1.58533 D35 -0.79445 0.00208 0.00339 -0.00694 -0.00434 -0.79879 D36 1.35574 -0.00001 0.00219 -0.02403 -0.02228 1.33346 D37 -2.79389 -0.00265 0.00105 -0.04159 -0.04067 -2.83456 D38 -2.94399 0.00163 0.00202 -0.00329 -0.00164 -2.94563 D39 -0.79381 -0.00046 0.00082 -0.02038 -0.01958 -0.81339 D40 1.33975 -0.00310 -0.00033 -0.03794 -0.03796 1.30178 D41 1.19319 0.00345 -0.00389 -0.00299 -0.00689 1.18630 D42 -2.93981 0.00137 -0.00509 -0.02008 -0.02483 -2.96464 D43 -0.80625 -0.00128 -0.00623 -0.03764 -0.04322 -0.84947 D44 2.89290 0.00141 0.00102 0.02209 0.02380 2.91670 D45 -1.31926 0.00026 -0.00151 0.01269 0.01184 -1.30742 D46 0.85693 -0.00121 0.00121 0.00088 0.00301 0.85995 D47 0.84851 -0.00137 0.00452 0.02466 0.02872 0.87723 D48 2.91953 -0.00252 0.00199 0.01527 0.01676 2.93630 D49 -1.18746 -0.00400 0.00471 0.00346 0.00793 -1.17953 D50 -1.24528 0.00237 0.00225 0.02730 0.02966 -1.21562 D51 0.82574 0.00122 -0.00028 0.01791 0.01770 0.84345 D52 3.00194 -0.00025 0.00244 0.00610 0.00887 3.01081 D53 -0.23698 0.00038 0.00252 0.02056 0.02348 -0.21350 D54 -2.41936 0.00100 0.00381 0.03935 0.04349 -2.37587 D55 1.91645 -0.00321 0.00895 0.02921 0.03943 1.95588 D56 1.74318 0.00380 0.00383 0.04467 0.04860 1.79177 D57 -0.43921 0.00442 0.00512 0.06345 0.06861 -0.37060 D58 -2.38658 0.00022 0.01026 0.05331 0.06454 -2.32204 D59 -2.46787 0.00399 0.00109 0.03732 0.03874 -2.42913 D60 1.63294 0.00461 0.00238 0.05610 0.05875 1.69169 D61 -0.31444 0.00041 0.00752 0.04597 0.05469 -0.25975 D62 -1.93747 -0.00138 -0.00911 -0.03674 -0.04459 -1.98206 D63 1.30601 -0.00149 -0.00385 -0.03617 -0.03925 1.26676 D64 2.30252 -0.00296 -0.00763 -0.05037 -0.05747 2.24506 D65 -0.73718 -0.00306 -0.00237 -0.04980 -0.05212 -0.78931 D66 0.18360 -0.00128 -0.00487 -0.02714 -0.03158 0.15201 D67 -2.85611 -0.00138 0.00038 -0.02657 -0.02624 -2.88235 D68 2.43375 -0.00095 -0.00700 -0.03930 -0.04611 2.38765 D69 -0.70126 0.00048 -0.00531 -0.04846 -0.05396 -0.75522 D70 0.36996 -0.00372 -0.01031 -0.06700 -0.07661 0.29336 D71 -2.76505 -0.00230 -0.00862 -0.07617 -0.08446 -2.84951 D72 -1.64260 -0.00401 -0.00724 -0.06421 -0.07095 -1.71354 D73 1.50557 -0.00259 -0.00555 -0.07338 -0.07880 1.42677 D74 0.22345 -0.00043 -0.00413 -0.02100 -0.02548 0.19797 D75 2.43590 -0.00103 -0.00442 -0.02736 -0.03199 2.40391 D76 -1.76205 -0.00297 -0.00602 -0.04592 -0.05203 -1.81408 D77 -1.80270 -0.00181 -0.00632 -0.04252 -0.04899 -1.85168 D78 0.40976 -0.00242 -0.00661 -0.04888 -0.05549 0.35427 D79 2.49498 -0.00436 -0.00821 -0.06743 -0.07553 2.41945 D80 2.42506 -0.00224 -0.00499 -0.04018 -0.04528 2.37979 D81 -1.64567 -0.00285 -0.00527 -0.04654 -0.05179 -1.69745 D82 0.43956 -0.00479 -0.00688 -0.06510 -0.07183 0.36773 D83 0.04744 -0.00106 -0.00055 -0.01455 -0.01533 0.03211 D84 3.10335 -0.00063 -0.00439 -0.01491 -0.01840 3.08496 D85 -0.27153 0.00414 0.00539 0.05593 0.06110 -0.21043 D86 2.86477 0.00298 0.00392 0.06320 0.06743 2.93220 Item Value Threshold Converged? Maximum Force 0.059532 0.000450 NO RMS Force 0.008474 0.000300 NO Maximum Displacement 0.319908 0.001800 NO RMS Displacement 0.062046 0.001200 NO Predicted change in Energy=-3.742747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983892 0.500878 -0.512084 2 6 0 -0.496122 0.497552 -0.174959 3 6 0 -1.508690 2.878284 -0.360904 4 6 0 -2.491999 1.761876 -0.592460 5 1 0 -2.628217 -0.330933 -0.178385 6 1 0 -3.550316 1.927367 -0.318238 7 6 0 0.149580 1.271982 -1.322612 8 1 0 -0.197481 0.725924 -2.245458 9 6 0 -0.331451 2.739341 -1.307572 10 1 0 -0.579549 3.064364 -2.351574 11 1 0 -1.975009 3.883751 -0.510418 12 1 0 -0.048127 -0.529876 -0.155979 13 6 0 -0.953847 2.648796 1.055556 14 1 0 -0.050567 3.309386 1.182518 15 1 0 -1.681735 2.930488 1.849889 16 6 0 -0.510601 1.185320 1.204959 17 1 0 0.460727 1.116670 1.746389 18 1 0 -1.282160 0.636607 1.811866 19 6 0 1.660546 1.365273 -1.336283 20 6 0 0.920446 3.518990 -0.933845 21 8 0 2.059904 2.701296 -1.129765 22 8 0 1.118191 4.660044 -0.518740 23 8 0 2.544374 0.543735 -1.582941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525490 0.000000 3 C 2.429142 2.593791 0.000000 4 C 1.361892 2.399238 1.505616 0.000000 5 H 1.103820 2.287406 3.403781 2.137724 0.000000 6 H 2.127471 3.375352 2.252621 1.105722 2.443306 7 C 2.408995 1.527672 2.500989 2.784072 3.405106 8 H 2.499299 2.104354 3.146977 3.011713 3.361282 9 C 2.893800 2.517051 1.517028 2.476851 3.997096 10 H 3.453602 3.366473 2.204698 2.906617 4.521928 11 H 3.382884 3.710253 1.118379 2.185488 4.277906 12 H 2.221812 1.121012 3.713595 3.378631 2.587845 13 C 2.851672 2.520224 1.538465 2.422497 3.633856 14 H 3.807510 3.153993 2.166592 3.392038 4.663503 15 H 3.401943 3.380069 2.218170 2.826172 3.955577 16 C 2.363743 1.541885 2.512814 2.736616 2.949061 17 H 3.384680 2.233931 3.379729 3.821661 3.916872 18 H 2.431377 2.141183 3.130074 2.917314 2.590194 19 C 3.835154 2.598621 3.644807 4.237239 4.755137 20 C 4.209757 3.422230 2.576716 3.853410 5.290145 21 O 4.644960 3.507337 3.654768 4.678784 5.663745 22 O 5.188605 4.477782 3.178063 4.630149 6.249901 23 O 4.653360 3.350994 4.834337 5.275412 5.430793 6 7 8 9 10 6 H 0.000000 7 C 3.889412 0.000000 8 H 4.049586 1.127065 0.000000 9 C 3.463983 1.544267 2.225181 0.000000 10 H 3.775272 2.191581 2.371822 1.121220 0.000000 11 H 2.519120 3.463361 4.017691 2.155553 2.451236 12 H 4.281319 2.155647 2.442388 3.477674 4.245187 13 C 3.024801 2.961224 3.894383 2.445393 3.452728 14 H 4.050986 3.235235 4.294983 2.569901 3.581852 15 H 3.032923 4.021085 4.882109 3.439384 4.345691 16 C 3.480033 2.613802 3.494920 2.959710 4.022995 17 H 4.583490 3.088640 4.064574 3.547856 4.654996 18 H 3.368670 3.504074 4.200760 3.880236 4.870514 19 C 5.339050 1.513905 2.165093 2.420112 2.989273 20 C 4.785389 2.407160 3.281967 1.521437 2.113439 21 O 5.721198 2.393630 3.200414 2.398258 2.931100 22 O 5.413196 3.614330 4.493311 2.532354 2.964421 23 O 6.376453 2.516576 2.826639 3.628620 4.086962 11 12 13 14 15 11 H 0.000000 12 H 4.828933 0.000000 13 C 2.240571 3.520241 0.000000 14 H 2.626671 4.065896 1.126239 0.000000 15 H 2.562375 4.320451 1.113614 1.802681 0.000000 16 C 3.516892 2.237841 1.536408 2.173428 2.198431 17 H 4.322351 2.566914 2.196743 2.321072 2.809056 18 H 4.051787 2.599218 2.174557 3.009426 2.328732 19 C 4.499116 2.811454 3.768737 3.612733 4.875698 20 C 2.948898 4.235153 2.868436 2.337903 3.855756 21 O 4.249977 3.979011 3.723047 3.189124 4.788604 22 O 3.189136 5.331713 3.288901 2.466688 4.054794 23 O 5.721086 3.148003 4.861121 4.693645 5.944822 16 17 18 19 20 16 C 0.000000 17 H 1.114153 0.000000 18 H 1.124600 1.808978 0.000000 19 C 3.347263 3.317263 4.370505 0.000000 20 C 3.473959 3.628517 4.549564 2.312618 0.000000 21 O 3.789012 3.652488 4.907700 1.409643 1.416111 22 O 4.206876 4.256591 5.232729 3.437738 1.230211 23 O 4.185318 3.969165 5.116219 1.231632 3.451175 21 22 23 21 O 0.000000 22 O 2.257624 0.000000 23 O 2.257244 4.484475 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 -2.181695 -1.116220 -0.538052 2 6 0 -0.930447 -1.325009 0.309241 3 6 0 -1.256823 1.128789 -0.465422 4 6 0 -2.334688 0.181611 -0.921428 5 1 0 -3.070925 -1.749896 -0.376360 6 1 0 -3.357391 0.577229 -1.063503 7 6 0 0.215645 -0.888204 -0.601503 8 1 0 0.078306 -1.515529 -1.527720 9 6 0 0.102788 0.621270 -0.907300 10 1 0 0.293724 0.799259 -1.997711 11 1 0 -1.406678 2.159677 -0.872342 12 1 0 -0.759287 -2.396539 0.590657 13 6 0 -1.267929 1.053461 1.071157 14 1 0 -0.332284 1.555139 1.447056 15 1 0 -2.133140 1.593144 1.518695 16 6 0 -1.243083 -0.417052 1.515592 17 1 0 -0.547298 -0.562089 2.373605 18 1 0 -2.274838 -0.706559 1.856754 19 6 0 1.625835 -1.068295 -0.081081 20 6 0 1.303448 1.219188 -0.189192 21 8 0 2.226703 0.190913 0.120035 22 8 0 1.606509 2.361434 0.152637 23 8 0 2.330726 -2.063729 0.089676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964598 0.8724554 0.6511802 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6857489957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.011857 -0.009995 0.007258 Ang= -1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.127223917680 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9973 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 -0.006488437 0.019563771 0.025522962 2 6 -0.011597843 -0.007400019 -0.008466369 3 6 -0.005422729 -0.001177451 -0.004022230 4 6 0.001058349 -0.016852850 0.025310451 5 1 0.007213049 -0.004581537 -0.017679553 6 1 0.001585248 0.006026855 -0.018725716 7 6 0.005159565 -0.003494827 0.001859119 8 1 0.004747738 0.004330511 -0.004168940 9 6 0.012740395 -0.000953415 -0.009308720 10 1 -0.005347325 0.000670893 -0.000741451 11 1 -0.000590670 0.000393742 0.005358543 12 1 -0.002205142 0.001883848 0.005094374 13 6 0.011475231 -0.002778870 0.002034894 14 1 -0.003216542 0.000701348 0.003848798 15 1 -0.003357676 -0.000979802 -0.001641838 16 6 -0.000432157 0.005796536 -0.004952523 17 1 0.002049650 -0.000350270 -0.003466709 18 1 0.003350976 0.000068515 0.003547486 19 6 0.008156140 -0.001822656 -0.005404936 20 6 0.008100356 0.005088588 0.003805031 21 8 -0.008380204 -0.001361215 0.004855134 22 8 -0.000035448 -0.025281124 -0.012291662 23 8 -0.018562523 0.022509430 0.009633856 ------------------------------------------------------------------- Cartesian Forces: Max 0.025522962 RMS 0.009205076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030264484 RMS 0.004799610 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.98D-02 DEPred=-3.74D-02 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 1.4270D+00 2.3136D+00 Trust test= 7.97D-01 RLast= 7.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00506 0.00536 0.00731 0.00831 Eigenvalues --- 0.01211 0.01614 0.01918 0.02049 0.02855 Eigenvalues --- 0.03085 0.03567 0.03990 0.04336 0.04789 Eigenvalues --- 0.04905 0.05102 0.05198 0.05579 0.05754 Eigenvalues --- 0.06154 0.06517 0.07583 0.07612 0.07927 Eigenvalues --- 0.08118 0.08446 0.09354 0.09616 0.10676 Eigenvalues --- 0.12306 0.13548 0.14464 0.16851 0.18926 Eigenvalues --- 0.21887 0.23848 0.24867 0.25056 0.25554 Eigenvalues --- 0.25953 0.26875 0.27674 0.28190 0.29012 Eigenvalues --- 0.29442 0.29569 0.34252 0.36456 0.37045 Eigenvalues --- 0.37186 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37280 0.41844 0.43713 Eigenvalues --- 0.67025 0.83199 1.11695 RFO step: Lambda=-2.90149056D-02 EMin= 3.92079979D-03 Quartic linear search produced a step of 0.45157. Iteration 1 RMS(Cart)= 0.05932451 RMS(Int)= 0.01542916 Iteration 2 RMS(Cart)= 0.01215397 RMS(Int)= 0.00336735 Iteration 3 RMS(Cart)= 0.00035059 RMS(Int)= 0.00334540 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00334540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88276 -0.00424 0.01004 -0.02265 -0.01116 2.87160 R2 2.57360 -0.00856 -0.00744 -0.02565 -0.02934 2.54426 R3 2.08592 -0.00610 -0.00844 -0.01684 -0.02528 2.06064 R4 2.88688 0.00220 -0.00317 0.01349 0.00961 2.89649 R5 2.11841 -0.00252 -0.00569 -0.00838 -0.01407 2.10434 R6 2.91374 -0.00170 -0.00240 -0.00751 -0.01069 2.90305 R7 2.84520 0.00020 0.01010 -0.00568 0.00601 2.85121 R8 2.86677 0.00694 -0.01454 0.04174 0.02648 2.89325 R9 2.11343 -0.00012 -0.00332 -0.00194 -0.00525 2.10818 R10 2.90728 0.00329 -0.01096 0.01928 0.00795 2.91523 R11 2.08951 -0.00526 -0.00624 -0.01518 -0.02142 2.06809 R12 2.12984 -0.00015 -0.00260 -0.00281 -0.00541 2.12443 R13 2.91824 -0.01071 -0.00246 -0.01516 -0.01970 2.89854 R14 2.86087 -0.00808 0.00845 -0.02697 -0.01808 2.84279 R15 2.11880 0.00207 -0.00115 0.00348 0.00233 2.12113 R16 2.87510 -0.00597 0.00485 -0.01652 -0.01209 2.86301 R17 2.12828 -0.00173 -0.00035 -0.00975 -0.01010 2.11818 R18 2.10443 0.00078 -0.00634 0.00167 -0.00467 2.09976 R19 2.90339 -0.00391 -0.01460 -0.01053 -0.02681 2.87658 R20 2.10544 0.00012 -0.00651 -0.00019 -0.00669 2.09875 R21 2.12519 -0.00042 -0.00606 -0.00246 -0.00852 2.11666 R22 2.66384 -0.01338 0.03215 -0.04949 -0.01706 2.64678 R23 2.32745 -0.03026 0.02658 -0.05031 -0.02373 2.30371 R24 2.67606 -0.01677 0.03349 -0.05929 -0.02606 2.65000 R25 2.32476 -0.02760 0.02928 -0.04711 -0.01783 2.30693 A1 1.95943 0.00211 0.00242 0.01021 0.01017 1.96960 A2 2.09536 -0.00143 0.02710 0.00995 0.01576 2.11112 A3 2.09187 0.00339 0.03362 0.05927 0.07364 2.16550 A4 1.81841 -0.00025 0.00543 0.00661 0.01361 1.83202 A5 1.97740 0.00085 0.00536 0.00810 0.01229 1.98970 A6 1.75956 0.00182 0.00903 0.02943 0.03968 1.79925 A7 1.88433 0.00047 0.00209 0.00689 0.00744 1.89177 A8 2.03776 -0.00145 -0.02766 -0.01697 -0.04522 1.99254 A9 1.97950 -0.00122 0.00709 -0.02907 -0.02342 1.95608 A10 1.92083 -0.00150 0.00150 -0.01030 -0.00784 1.91299 A11 1.95386 0.00046 -0.00359 -0.00316 -0.00786 1.94600 A12 1.84058 0.00167 0.00430 0.02210 0.02766 1.86824 A13 1.89915 0.00099 0.00348 0.01359 0.01699 1.91614 A14 1.85564 -0.00047 -0.01303 -0.00063 -0.01408 1.84156 A15 1.99059 -0.00127 0.00677 -0.02189 -0.01540 1.97519 A16 2.01953 -0.00079 0.00142 -0.00854 -0.00871 2.01082 A17 2.07263 0.00471 0.03536 0.06264 0.07962 2.15225 A18 2.06687 -0.00035 0.02458 0.01637 0.02067 2.08754 A19 1.81250 0.00146 0.01516 0.02848 0.04396 1.85646 A20 1.92060 0.00136 0.00240 -0.00112 0.00013 1.92073 A21 2.04865 0.00054 -0.01494 -0.00324 -0.01744 2.03121 A22 1.95241 -0.00127 -0.01511 -0.00694 -0.02144 1.93098 A23 1.90688 0.00099 -0.00518 0.00511 -0.00027 1.90661 A24 1.82598 -0.00310 0.01534 -0.02253 -0.00761 1.81837 A25 1.91222 -0.00089 0.00612 -0.00892 -0.00315 1.90907 A26 1.96361 -0.00032 -0.00738 0.00062 -0.00642 1.95719 A27 2.02452 0.00157 -0.00146 -0.01114 -0.01247 2.01205 A28 1.91272 0.00092 -0.00584 0.01142 0.00601 1.91874 A29 1.80596 -0.00233 0.01017 -0.00881 0.00053 1.80649 A30 1.83615 0.00099 -0.00070 0.01798 0.01717 1.85332 A31 1.88131 0.00100 0.00515 0.00950 0.01460 1.89591 A32 1.96413 0.00005 -0.00925 -0.00583 -0.01495 1.94918 A33 1.91310 -0.00249 0.00478 -0.01056 -0.00638 1.90672 A34 1.87072 -0.00085 -0.00270 -0.00203 -0.00468 1.86605 A35 1.89268 0.00162 0.00334 0.01445 0.01767 1.91035 A36 1.93923 0.00081 -0.00075 -0.00392 -0.00458 1.93465 A37 1.91831 0.00137 0.00756 0.00350 0.01005 1.92837 A38 1.98148 -0.00180 -0.01109 -0.01135 -0.02207 1.95941 A39 1.84604 0.00042 0.01156 0.00397 0.01575 1.86179 A40 1.93634 0.00086 0.00815 0.00132 0.00974 1.94609 A41 1.89579 -0.00061 -0.01082 0.00675 -0.00390 1.89189 A42 1.88158 -0.00029 -0.00594 -0.00344 -0.00939 1.87220 A43 1.91754 0.00488 -0.01197 0.03596 0.02343 1.94096 A44 2.31436 0.00279 0.00935 -0.00111 0.00777 2.32214 A45 2.04680 -0.00753 0.00243 -0.02951 -0.02755 2.01926 A46 1.90944 0.00444 -0.00365 0.02831 0.02342 1.93286 A47 2.33291 0.00269 -0.00129 0.00230 0.00162 2.33453 A48 2.04083 -0.00713 0.00495 -0.03061 -0.02504 2.01579 A49 1.91726 -0.00340 0.00262 -0.02248 -0.02095 1.89631 D1 -1.04682 0.00015 0.00894 -0.00369 0.00450 -1.04232 D2 -3.09024 -0.00069 0.00059 -0.02010 -0.01956 -3.10979 D3 1.07204 -0.00078 -0.01563 -0.00768 -0.02320 1.04883 D4 2.63340 -0.00831 -0.09224 -0.16488 -0.25667 2.37673 D5 0.58998 -0.00915 -0.10059 -0.18129 -0.28073 0.30925 D6 -1.53093 -0.00924 -0.11681 -0.16887 -0.28437 -1.81531 D7 0.01590 -0.00020 0.00130 -0.00639 -0.00517 0.01073 D8 -2.60357 -0.00693 -0.09948 -0.14659 -0.25402 -2.85759 D9 2.62007 0.00659 0.09926 0.13752 0.24474 2.86481 D10 0.00060 -0.00014 -0.00151 -0.00269 -0.00411 -0.00352 D11 -0.96128 -0.00080 -0.00721 -0.02355 -0.02992 -0.99120 D12 1.13108 -0.00081 -0.01529 -0.01623 -0.02994 1.10114 D13 -3.06748 -0.00347 -0.00339 -0.04945 -0.05199 -3.11947 D14 1.14564 0.00028 0.00274 -0.00733 -0.00440 1.14124 D15 -3.04519 0.00028 -0.00533 -0.00001 -0.00441 -3.04960 D16 -0.96056 -0.00239 0.00657 -0.03322 -0.02647 -0.98703 D17 -2.88347 -0.00219 -0.00921 -0.05558 -0.06495 -2.94842 D18 -0.79112 -0.00219 -0.01729 -0.04826 -0.06496 -0.85608 D19 1.29351 -0.00486 -0.00538 -0.08147 -0.08702 1.20649 D20 -1.15996 0.00160 0.01776 0.02759 0.04442 -1.11554 D21 2.94301 0.00073 0.00921 0.03157 0.04026 2.98327 D22 0.88342 0.00180 0.01499 0.03948 0.05390 0.93732 D23 0.79606 0.00184 0.01884 0.04680 0.06520 0.86126 D24 -1.38416 0.00097 0.01029 0.05078 0.06105 -1.32312 D25 2.83943 0.00204 0.01607 0.05869 0.07468 2.91411 D26 3.00380 0.00005 0.00278 0.01374 0.01674 3.02054 D27 0.82358 -0.00082 -0.00577 0.01772 0.01258 0.83616 D28 -1.23601 0.00025 0.00001 0.02563 0.02622 -1.20979 D29 0.95876 0.00032 -0.00593 0.01916 0.01376 0.97251 D30 -2.70315 0.00862 0.09918 0.17340 0.27168 -2.43148 D31 3.07317 0.00085 -0.00286 0.02717 0.02464 3.09781 D32 -0.58874 0.00915 0.10225 0.18141 0.28256 -0.30618 D33 -1.03595 0.00069 0.00626 0.01310 0.01942 -1.01653 D34 1.58533 0.00898 0.11136 0.16734 0.27734 1.86266 D35 -0.79879 -0.00049 -0.00196 -0.02839 -0.03209 -0.83087 D36 1.33346 -0.00016 -0.01006 -0.01972 -0.03099 1.30247 D37 -2.83456 0.00213 -0.01836 -0.00347 -0.02264 -2.85719 D38 -2.94563 -0.00075 -0.00074 -0.02675 -0.02834 -2.97398 D39 -0.81339 -0.00042 -0.00884 -0.01809 -0.02725 -0.84063 D40 1.30178 0.00188 -0.01714 -0.00183 -0.01889 1.28289 D41 1.18630 0.00050 -0.00311 -0.00786 -0.01099 1.17530 D42 -2.96464 0.00082 -0.01121 0.00080 -0.00990 -2.97454 D43 -0.84947 0.00312 -0.01952 0.01706 -0.00154 -0.85101 D44 2.91670 0.00017 0.01075 0.01982 0.03128 2.94799 D45 -1.30742 -0.00020 0.00535 0.02000 0.02601 -1.28140 D46 0.85995 -0.00096 0.00136 0.00292 0.00517 0.86512 D47 0.87723 0.00130 0.01297 0.02149 0.03395 0.91118 D48 2.93630 0.00094 0.00757 0.02167 0.02868 2.96498 D49 -1.17953 0.00017 0.00358 0.00459 0.00784 -1.17169 D50 -1.21562 0.00115 0.01339 0.01799 0.03132 -1.18430 D51 0.84345 0.00078 0.00799 0.01817 0.02605 0.86949 D52 3.01081 0.00001 0.00401 0.00109 0.00521 3.01602 D53 -0.21350 0.00132 0.01060 0.02987 0.04096 -0.17254 D54 -2.37587 0.00170 0.01964 0.02743 0.04711 -2.32876 D55 1.95588 0.00133 0.01780 0.00667 0.02485 1.98073 D56 1.79177 0.00319 0.02194 0.06007 0.08222 1.87399 D57 -0.37060 0.00357 0.03098 0.05762 0.08838 -0.28222 D58 -2.32204 0.00320 0.02915 0.03687 0.06612 -2.25592 D59 -2.42913 0.00188 0.01749 0.04922 0.06693 -2.36220 D60 1.69169 0.00225 0.02653 0.04677 0.07308 1.76477 D61 -0.25975 0.00188 0.02470 0.02602 0.05083 -0.20893 D62 -1.98206 0.00058 -0.02014 0.02090 0.00185 -1.98021 D63 1.26676 -0.00066 -0.01772 -0.04155 -0.05866 1.20810 D64 2.24506 -0.00245 -0.02595 -0.01816 -0.04374 2.20132 D65 -0.78931 -0.00369 -0.02354 -0.08060 -0.10425 -0.89355 D66 0.15201 0.00026 -0.01426 -0.00013 -0.01448 0.13753 D67 -2.88235 -0.00098 -0.01185 -0.06257 -0.07498 -2.95734 D68 2.38765 -0.00298 -0.02082 -0.05514 -0.07686 2.31079 D69 -0.75522 -0.00256 -0.02437 -0.04945 -0.07439 -0.82962 D70 0.29336 -0.00112 -0.03459 -0.03165 -0.06646 0.22689 D71 -2.84951 -0.00070 -0.03814 -0.02595 -0.06400 -2.91351 D72 -1.71354 -0.00157 -0.03204 -0.04771 -0.08023 -1.79377 D73 1.42677 -0.00115 -0.03558 -0.04201 -0.07777 1.34901 D74 0.19797 -0.00076 -0.01151 -0.02219 -0.03393 0.16403 D75 2.40391 -0.00144 -0.01445 -0.03335 -0.04796 2.35595 D76 -1.81408 -0.00166 -0.02349 -0.03261 -0.05614 -1.87022 D77 -1.85168 -0.00149 -0.02212 -0.03597 -0.05819 -1.90987 D78 0.35427 -0.00217 -0.02506 -0.04713 -0.07222 0.28205 D79 2.41945 -0.00239 -0.03411 -0.04640 -0.08039 2.33906 D80 2.37979 -0.00191 -0.02045 -0.04004 -0.06060 2.31918 D81 -1.69745 -0.00260 -0.02338 -0.05120 -0.07463 -1.77208 D82 0.36773 -0.00282 -0.03243 -0.05047 -0.08281 0.28493 D83 0.03211 -0.00125 -0.00692 -0.02326 -0.02960 0.00251 D84 3.08496 0.00034 -0.00831 0.02962 0.02126 3.10622 D85 -0.21043 0.00162 0.02759 0.03498 0.06193 -0.14849 D86 2.93220 0.00128 0.03045 0.03033 0.05995 2.99215 Item Value Threshold Converged? Maximum Force 0.030264 0.000450 NO RMS Force 0.004800 0.000300 NO Maximum Displacement 0.362573 0.001800 NO RMS Displacement 0.067584 0.001200 NO Predicted change in Energy=-2.135473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020792 0.517211 -0.478605 2 6 0 -0.533724 0.490912 -0.167035 3 6 0 -1.515893 2.870990 -0.321928 4 6 0 -2.518357 1.766319 -0.548277 5 1 0 -2.632549 -0.378934 -0.370251 6 1 0 -3.588705 1.990265 -0.504881 7 6 0 0.124848 1.265176 -1.314268 8 1 0 -0.184945 0.749024 -2.263712 9 6 0 -0.355394 2.721891 -1.309396 10 1 0 -0.641739 3.033944 -2.348881 11 1 0 -1.983344 3.877295 -0.437695 12 1 0 -0.095352 -0.532284 -0.136559 13 6 0 -0.901026 2.644375 1.074648 14 1 0 -0.014944 3.321125 1.189831 15 1 0 -1.615051 2.905854 1.884855 16 6 0 -0.451287 1.195161 1.195768 17 1 0 0.560160 1.119264 1.648178 18 1 0 -1.161357 0.660446 1.877296 19 6 0 1.624905 1.371412 -1.274486 20 6 0 0.894148 3.505197 -0.962384 21 8 0 2.033860 2.695177 -1.069255 22 8 0 1.099559 4.658728 -0.619649 23 8 0 2.520985 0.558566 -1.424358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519585 0.000000 3 C 2.412415 2.579422 0.000000 4 C 1.346364 2.389723 1.508796 0.000000 5 H 1.090442 2.281008 3.436752 2.155655 0.000000 6 H 2.151494 3.419811 2.259579 1.094386 2.558411 7 C 2.421066 1.532758 2.501082 2.797217 3.346268 8 H 2.571124 2.141103 3.169336 3.069596 3.293668 9 C 2.885200 2.512778 1.531040 2.484115 3.960119 10 H 3.425443 3.352481 2.213422 2.893223 4.418828 11 H 3.360542 3.693541 1.115599 2.180525 4.305985 12 H 2.219405 1.113567 3.692503 3.365121 2.552547 13 C 2.862044 2.512785 1.542673 2.453696 3.771778 14 H 3.830018 3.181246 2.177358 3.421332 4.793345 15 H 3.384698 3.348352 2.209284 2.834542 4.112255 16 C 2.393008 1.536227 2.499038 2.764180 3.112571 17 H 3.398086 2.210521 3.355572 3.836712 4.063501 18 H 2.511855 2.145217 3.138278 2.991288 2.880310 19 C 3.828080 2.580970 3.608423 4.224920 4.691190 20 C 4.202259 3.428894 2.573073 3.852320 5.279649 21 O 4.640324 3.502181 3.631826 4.675134 5.631531 22 O 5.187354 4.499240 3.182017 4.632541 6.274462 23 O 4.639386 3.304041 4.781113 5.255583 5.343123 6 7 8 9 10 6 H 0.000000 7 C 3.869282 0.000000 8 H 4.027375 1.124201 0.000000 9 C 3.411278 1.533843 2.198176 0.000000 10 H 3.629630 2.187834 2.331689 1.122452 0.000000 11 H 2.478423 3.469297 4.044090 2.178312 2.482696 12 H 4.324631 2.160174 2.484865 3.468836 4.232125 13 C 3.185341 2.943047 3.905096 2.446914 3.455364 14 H 4.173129 3.242990 4.309474 2.592513 3.605250 15 H 3.231788 3.994179 4.889553 3.438578 4.346063 16 C 3.656199 2.576260 3.498282 2.935293 3.997740 17 H 4.754723 2.997811 3.999392 3.486244 4.592062 18 H 3.651740 3.493724 4.255488 3.879966 4.874840 19 C 5.306317 1.504340 2.154412 2.397206 3.009320 20 C 4.753977 2.394439 3.233325 1.515039 2.122122 21 O 5.694617 2.397762 3.183918 2.401441 2.985136 22 O 5.395710 3.598437 4.431555 2.518725 2.943176 23 O 6.342201 2.500577 2.839515 3.600937 4.121293 11 12 13 14 15 11 H 0.000000 12 H 4.806203 0.000000 13 C 2.231297 3.493894 0.000000 14 H 2.613956 4.076094 1.120892 0.000000 15 H 2.544322 4.268067 1.111143 1.793279 0.000000 16 C 3.494173 2.210396 1.522221 2.170289 2.180748 17 H 4.292670 2.518450 2.188599 2.321427 2.824795 18 H 4.047587 2.571884 2.155920 2.977597 2.290797 19 C 4.472039 2.806817 3.676845 3.544481 4.778416 20 C 2.948511 4.238202 2.848362 2.343579 3.842143 21 O 4.234879 3.977433 3.634894 3.113339 4.699543 22 O 3.185598 5.348625 3.306146 2.511079 4.088302 23 O 5.681236 3.113454 4.722900 4.571285 5.793741 16 17 18 19 20 16 C 0.000000 17 H 1.110613 0.000000 18 H 1.120090 1.796283 0.000000 19 C 3.231685 3.120773 4.266434 0.000000 20 C 3.435707 3.552360 4.514587 2.276939 0.000000 21 O 3.681892 3.469832 4.799136 1.400613 1.402319 22 O 4.206799 4.238136 5.228072 3.392822 1.220776 23 O 4.013067 3.687775 4.946811 1.219073 3.397448 21 22 23 21 O 0.000000 22 O 2.220494 0.000000 23 O 2.220021 4.413539 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 -2.243051 -1.014540 -0.538369 2 6 0 -0.980652 -1.315765 0.252044 3 6 0 -1.241306 1.173666 -0.371022 4 6 0 -2.367003 0.289748 -0.848471 5 1 0 -3.061398 -1.733777 -0.583875 6 1 0 -3.307136 0.742404 -1.178523 7 6 0 0.170857 -0.870775 -0.656448 8 1 0 0.050804 -1.436770 -1.620329 9 6 0 0.091542 0.640923 -0.903734 10 1 0 0.227202 0.857572 -1.996693 11 1 0 -1.383903 2.230341 -0.699147 12 1 0 -0.842641 -2.394531 0.491307 13 6 0 -1.164282 1.019272 1.161972 14 1 0 -0.217764 1.499006 1.523022 15 1 0 -2.004575 1.539648 1.669668 16 6 0 -1.149977 -0.460866 1.517140 17 1 0 -0.380006 -0.687918 2.284638 18 1 0 -2.145360 -0.728910 1.955280 19 6 0 1.562072 -1.085011 -0.125730 20 6 0 1.326730 1.178159 -0.210170 21 8 0 2.204062 0.135265 0.120223 22 8 0 1.697018 2.297059 0.108017 23 8 0 2.228320 -2.084314 0.083184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3110863 0.8821645 0.6628049 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3855523037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.013267 -0.009804 0.014090 Ang= -2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.147760848043 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9969 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 0.003162548 0.005393951 0.013020092 2 6 -0.007293337 -0.001732411 -0.006733271 3 6 0.000864246 -0.000973305 -0.001026629 4 6 0.002570015 0.000257997 0.011657908 5 1 0.002462546 -0.004572254 -0.008392717 6 1 0.000087523 0.003412680 -0.009017740 7 6 -0.000968192 -0.007059564 -0.000479905 8 1 0.002921958 0.000094330 -0.002280241 9 6 -0.001834588 0.004907712 -0.006068859 10 1 -0.004570307 0.001050718 0.000748967 11 1 0.000266658 0.001615945 0.003274150 12 1 -0.001318156 -0.003130302 0.002832711 13 6 0.002527700 0.001601388 -0.003834804 14 1 -0.000408970 0.002095101 0.002583406 15 1 -0.004819003 0.000288082 0.000737038 16 6 -0.000943925 -0.001270150 -0.001757257 17 1 0.005001684 0.000355190 -0.001477836 18 1 0.000711408 -0.002454016 0.003419147 19 6 0.003759815 -0.000787831 0.002264031 20 6 0.002143767 0.004144919 0.001715311 21 8 -0.005596731 -0.000983271 0.001006448 22 8 -0.000180532 -0.000799421 -0.003178118 23 8 0.001453874 -0.001455488 0.000988168 ------------------------------------------------------------------- Cartesian Forces: Max 0.013020092 RMS 0.003871429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006807063 RMS 0.001790249 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.05D-02 DEPred=-2.14D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6933D+00 Trust test= 9.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00500 0.00526 0.00694 0.00760 Eigenvalues --- 0.01204 0.01529 0.01613 0.02048 0.02890 Eigenvalues --- 0.03036 0.03547 0.04128 0.04401 0.04756 Eigenvalues --- 0.04915 0.05073 0.05176 0.05487 0.05674 Eigenvalues --- 0.06176 0.06599 0.07606 0.07656 0.07944 Eigenvalues --- 0.08079 0.08741 0.09232 0.09526 0.10642 Eigenvalues --- 0.13602 0.14441 0.15334 0.16656 0.19034 Eigenvalues --- 0.21871 0.23850 0.24863 0.25106 0.25775 Eigenvalues --- 0.26258 0.26991 0.27932 0.28189 0.29406 Eigenvalues --- 0.29479 0.30106 0.34559 0.36447 0.37023 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37259 0.37447 0.42632 0.44206 Eigenvalues --- 0.67010 0.83483 1.13675 RFO step: Lambda=-8.89664227D-03 EMin= 3.79428911D-03 Quartic linear search produced a step of 0.72191. Iteration 1 RMS(Cart)= 0.08005453 RMS(Int)= 0.01157620 Iteration 2 RMS(Cart)= 0.00947807 RMS(Int)= 0.00396951 Iteration 3 RMS(Cart)= 0.00019694 RMS(Int)= 0.00396376 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00396376 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00396376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87160 -0.00559 -0.00806 -0.02221 -0.02825 2.84335 R2 2.54426 0.00326 -0.02118 0.01952 0.00261 2.54687 R3 2.06064 0.00154 -0.01825 0.01338 -0.00487 2.05577 R4 2.89649 0.00024 0.00694 -0.00624 -0.00010 2.89639 R5 2.10434 0.00243 -0.01016 0.01328 0.00313 2.10746 R6 2.90305 0.00116 -0.00772 0.00444 -0.00461 2.89844 R7 2.85121 -0.00306 0.00434 -0.02307 -0.01725 2.83396 R8 2.89325 -0.00007 0.01911 -0.02253 -0.00378 2.88947 R9 2.10818 0.00101 -0.00379 0.00411 0.00032 2.10850 R10 2.91523 -0.00029 0.00574 -0.01653 -0.01125 2.90398 R11 2.06809 0.00026 -0.01546 0.00700 -0.00846 2.05963 R12 2.12443 0.00108 -0.00391 0.00487 0.00096 2.12539 R13 2.89854 0.00681 -0.01422 0.04418 0.02778 2.92632 R14 2.84279 0.00207 -0.01305 0.01710 0.00434 2.84713 R15 2.12113 0.00076 0.00168 0.00085 0.00253 2.12366 R16 2.86301 0.00008 -0.00873 -0.00483 -0.01414 2.84886 R17 2.11818 0.00121 -0.00729 0.01534 0.00805 2.12622 R18 2.09976 0.00370 -0.00337 0.01504 0.01167 2.11143 R19 2.87658 0.00595 -0.01935 0.03289 0.01091 2.88749 R20 2.09875 0.00393 -0.00483 0.01673 0.01190 2.11066 R21 2.11666 0.00280 -0.00615 0.01268 0.00653 2.12319 R22 2.64678 0.00050 -0.01232 0.01094 -0.00065 2.64612 R23 2.30371 0.00192 -0.01713 0.01704 -0.00009 2.30363 R24 2.65000 -0.00061 -0.01882 0.01223 -0.00636 2.64363 R25 2.30693 -0.00168 -0.01287 0.00401 -0.00886 2.29807 A1 1.96960 0.00073 0.00734 0.00781 0.01193 1.98153 A2 2.11112 -0.00235 0.01138 -0.01833 -0.03001 2.08111 A3 2.16550 0.00256 0.05316 0.02302 0.05402 2.21952 A4 1.83202 -0.00101 0.00982 -0.00213 0.00902 1.84104 A5 1.98970 0.00053 0.00888 -0.00868 -0.00115 1.98854 A6 1.79925 0.00035 0.02865 0.01611 0.04729 1.84654 A7 1.89177 0.00033 0.00537 0.01783 0.02222 1.91399 A8 1.99254 0.00031 -0.03264 -0.01839 -0.05272 1.93982 A9 1.95608 -0.00051 -0.01691 -0.00599 -0.02443 1.93165 A10 1.91299 -0.00203 -0.00566 -0.02693 -0.03308 1.87991 A11 1.94600 0.00110 -0.00567 0.00811 0.00159 1.94759 A12 1.86824 -0.00015 0.01996 0.00427 0.02683 1.89507 A13 1.91614 0.00007 0.01226 0.00711 0.02028 1.93642 A14 1.84156 0.00193 -0.01017 0.02427 0.01363 1.85519 A15 1.97519 -0.00096 -0.01112 -0.01711 -0.02922 1.94596 A16 2.01082 0.00125 -0.00629 0.00359 -0.00461 2.00621 A17 2.15225 0.00200 0.05748 0.01962 0.05701 2.20926 A18 2.08754 -0.00240 0.01492 -0.01495 -0.02085 2.06669 A19 1.85646 0.00040 0.03174 0.00111 0.03330 1.88976 A20 1.92073 -0.00010 0.00010 -0.00263 -0.00528 1.91545 A21 2.03121 -0.00058 -0.01259 -0.02814 -0.03865 1.99256 A22 1.93098 0.00019 -0.01547 0.01460 0.00067 1.93165 A23 1.90661 0.00006 -0.00020 0.00493 0.00453 1.91114 A24 1.81837 0.00005 -0.00549 0.01196 0.00467 1.82304 A25 1.90907 -0.00048 -0.00228 0.00647 0.00283 1.91189 A26 1.95719 -0.00025 -0.00463 -0.01587 -0.01972 1.93747 A27 2.01205 -0.00066 -0.00900 -0.02390 -0.03182 1.98023 A28 1.91874 0.00085 0.00434 0.01824 0.02362 1.94236 A29 1.80649 0.00015 0.00038 0.00731 0.00603 1.81252 A30 1.85332 0.00051 0.01240 0.01129 0.02274 1.87606 A31 1.89591 -0.00001 0.01054 -0.00745 0.00295 1.89886 A32 1.94918 -0.00068 -0.01079 -0.01803 -0.02854 1.92063 A33 1.90672 -0.00049 -0.00461 0.00754 0.00178 1.90850 A34 1.86605 -0.00026 -0.00338 0.00108 -0.00248 1.86356 A35 1.91035 0.00094 0.01276 0.01517 0.02809 1.93844 A36 1.93465 0.00054 -0.00331 0.00197 -0.00142 1.93323 A37 1.92837 0.00011 0.00726 -0.00333 0.00204 1.93041 A38 1.95941 -0.00057 -0.01593 -0.01347 -0.02868 1.93073 A39 1.86179 -0.00048 0.01137 -0.00142 0.01017 1.87196 A40 1.94609 0.00050 0.00703 -0.00301 0.00444 1.95053 A41 1.89189 0.00047 -0.00282 0.01849 0.01593 1.90782 A42 1.87220 -0.00003 -0.00678 0.00439 -0.00263 1.86957 A43 1.94096 -0.00296 0.01691 -0.02803 -0.01224 1.92872 A44 2.32214 0.00157 0.00561 0.00717 0.01279 2.33493 A45 2.01926 0.00138 -0.01989 0.01922 -0.00060 2.01866 A46 1.93286 -0.00176 0.01691 -0.01480 0.00017 1.93304 A47 2.33453 0.00067 0.00117 -0.00645 -0.00433 2.33020 A48 2.01579 0.00109 -0.01808 0.02126 0.00414 2.01993 A49 1.89631 0.00485 -0.01512 0.03791 0.02146 1.91777 D1 -1.04232 -0.00061 0.00325 0.00548 0.00719 -1.03513 D2 -3.10979 -0.00063 -0.01412 -0.01021 -0.02549 -3.13529 D3 1.04883 -0.00053 -0.01675 -0.00886 -0.02686 1.02198 D4 2.37673 -0.00452 -0.18529 -0.04449 -0.22512 2.15161 D5 0.30925 -0.00454 -0.20266 -0.06018 -0.25780 0.05145 D6 -1.81531 -0.00444 -0.20529 -0.05883 -0.25916 -2.07447 D7 0.01073 -0.00018 -0.00373 -0.00872 -0.01268 -0.00195 D8 -2.85759 -0.00328 -0.18338 -0.04005 -0.23613 -3.09372 D9 2.86481 0.00295 0.17668 0.03531 0.22539 3.09021 D10 -0.00352 -0.00015 -0.00297 0.00398 0.00195 -0.00157 D11 -0.99120 -0.00101 -0.02160 -0.05549 -0.07566 -1.06685 D12 1.10114 -0.00060 -0.02161 -0.03879 -0.05781 1.04333 D13 -3.11947 -0.00101 -0.03753 -0.04428 -0.08090 3.08282 D14 1.14124 -0.00079 -0.00317 -0.05754 -0.05967 1.08157 D15 -3.04960 -0.00038 -0.00319 -0.04084 -0.04182 -3.09143 D16 -0.98703 -0.00078 -0.01911 -0.04633 -0.06491 -1.05194 D17 -2.94842 -0.00097 -0.04689 -0.06478 -0.11174 -3.06015 D18 -0.85608 -0.00056 -0.04690 -0.04808 -0.09389 -0.94997 D19 1.20649 -0.00097 -0.06282 -0.05357 -0.11697 1.08952 D20 -1.11554 0.00145 0.03207 0.04136 0.07312 -1.04242 D21 2.98327 0.00114 0.02906 0.05790 0.08675 3.07002 D22 0.93732 0.00179 0.03891 0.06083 0.09937 1.03669 D23 0.86126 0.00060 0.04707 0.04012 0.08618 0.94744 D24 -1.32312 0.00029 0.04407 0.05666 0.09981 -1.22331 D25 2.91411 0.00094 0.05391 0.05959 0.11243 3.02655 D26 3.02054 0.00088 0.01209 0.04485 0.05814 3.07868 D27 0.83616 0.00057 0.00908 0.06140 0.07177 0.90794 D28 -1.20979 0.00121 0.01893 0.06433 0.08440 -1.12539 D29 0.97251 0.00129 0.00993 0.02669 0.03751 1.01002 D30 -2.43148 0.00498 0.19613 0.06245 0.25442 -2.17705 D31 3.09781 0.00072 0.01779 0.02263 0.04161 3.13942 D32 -0.30618 0.00441 0.20398 0.05839 0.25853 -0.04765 D33 -1.01653 0.00012 0.01402 0.00933 0.02443 -0.99210 D34 1.86266 0.00381 0.20021 0.04510 0.24134 2.10401 D35 -0.83087 -0.00069 -0.02316 -0.04711 -0.07290 -0.90378 D36 1.30247 -0.00011 -0.02237 -0.03003 -0.05425 1.24822 D37 -2.85719 -0.00013 -0.01634 -0.04600 -0.06292 -2.92011 D38 -2.97398 -0.00077 -0.02046 -0.04418 -0.06611 -3.04008 D39 -0.84063 -0.00020 -0.01967 -0.02711 -0.04745 -0.88809 D40 1.28289 -0.00022 -0.01364 -0.04308 -0.05612 1.22677 D41 1.17530 -0.00082 -0.00794 -0.04219 -0.05066 1.12465 D42 -2.97454 -0.00025 -0.00715 -0.02512 -0.03200 -3.00654 D43 -0.85101 -0.00026 -0.00112 -0.04109 -0.04067 -0.89169 D44 2.94799 0.00013 0.02258 0.03341 0.05620 3.00418 D45 -1.28140 -0.00060 0.01878 0.01945 0.03851 -1.24290 D46 0.86512 -0.00072 0.00373 0.01507 0.01917 0.88429 D47 0.91118 0.00159 0.02451 0.05053 0.07479 0.98597 D48 2.96498 0.00087 0.02070 0.03658 0.05710 3.02208 D49 -1.17169 0.00074 0.00566 0.03219 0.03777 -1.13392 D50 -1.18430 0.00079 0.02261 0.03563 0.05793 -1.12637 D51 0.86949 0.00006 0.01881 0.02168 0.04024 0.90974 D52 3.01602 -0.00006 0.00376 0.01730 0.02091 3.03692 D53 -0.17254 0.00134 0.02957 0.05248 0.08296 -0.08958 D54 -2.32876 0.00141 0.03401 0.05596 0.09007 -2.23869 D55 1.98073 0.00040 0.01794 0.03186 0.05037 2.03110 D56 1.87399 0.00188 0.05936 0.06106 0.12113 1.99513 D57 -0.28222 0.00195 0.06380 0.06454 0.12824 -0.15398 D58 -2.25592 0.00094 0.04773 0.04044 0.08854 -2.16737 D59 -2.36220 0.00206 0.04832 0.08045 0.12938 -2.23282 D60 1.76477 0.00213 0.05276 0.08393 0.13649 1.90126 D61 -0.20893 0.00112 0.03669 0.05983 0.09679 -0.11213 D62 -1.98021 -0.00075 0.00134 -0.05476 -0.05125 -2.03146 D63 1.20810 -0.00044 -0.04234 -0.00877 -0.04954 1.15856 D64 2.20132 -0.00091 -0.03157 -0.04048 -0.07136 2.12996 D65 -0.89355 -0.00060 -0.07526 0.00551 -0.06964 -0.96320 D66 0.13753 -0.00118 -0.01045 -0.06613 -0.07683 0.06071 D67 -2.95734 -0.00087 -0.05413 -0.02014 -0.07511 -3.03245 D68 2.31079 -0.00227 -0.05548 -0.04581 -0.10307 2.20772 D69 -0.82962 -0.00173 -0.05371 -0.05615 -0.11107 -0.94069 D70 0.22689 -0.00143 -0.04798 -0.04578 -0.09356 0.13333 D71 -2.91351 -0.00088 -0.04620 -0.05611 -0.10156 -3.01508 D72 -1.79377 -0.00265 -0.05792 -0.07397 -0.13271 -1.92648 D73 1.34901 -0.00210 -0.05614 -0.08430 -0.14071 1.20829 D74 0.16403 -0.00105 -0.02450 -0.03740 -0.06205 0.10198 D75 2.35595 -0.00134 -0.03463 -0.05973 -0.09458 2.26137 D76 -1.87022 -0.00080 -0.04053 -0.04463 -0.08509 -1.95531 D77 -1.90987 -0.00130 -0.04201 -0.04183 -0.08394 -1.99381 D78 0.28205 -0.00160 -0.05213 -0.06416 -0.11647 0.16558 D79 2.33906 -0.00105 -0.05804 -0.04906 -0.10697 2.23209 D80 2.31918 -0.00189 -0.04375 -0.05367 -0.09762 2.22157 D81 -1.77208 -0.00218 -0.05388 -0.07600 -0.13015 -1.90223 D82 0.28493 -0.00164 -0.05978 -0.06090 -0.12065 0.16428 D83 0.00251 0.00036 -0.02137 0.03984 0.01975 0.02226 D84 3.10622 0.00014 0.01535 0.00245 0.01885 3.12507 D85 -0.14849 0.00041 0.04471 0.00332 0.04752 -0.10097 D86 2.99215 -0.00003 0.04328 0.01158 0.05396 3.04611 Item Value Threshold Converged? Maximum Force 0.006807 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.446009 0.001800 NO RMS Displacement 0.084528 0.001200 NO Predicted change in Energy=-9.521862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052193 0.544275 -0.461965 2 6 0 -0.578127 0.470308 -0.169396 3 6 0 -1.506716 2.876271 -0.275781 4 6 0 -2.527365 1.804282 -0.516866 5 1 0 -2.621092 -0.377629 -0.561468 6 1 0 -3.564493 2.101175 -0.672174 7 6 0 0.103556 1.242523 -1.304372 8 1 0 -0.140554 0.730566 -2.275597 9 6 0 -0.399577 2.707000 -1.316720 10 1 0 -0.758245 3.006597 -2.338731 11 1 0 -1.958765 3.894576 -0.336188 12 1 0 -0.176531 -0.569300 -0.128748 13 6 0 -0.852774 2.630778 1.093016 14 1 0 0.010103 3.342412 1.215421 15 1 0 -1.578588 2.860334 1.910881 16 6 0 -0.383503 1.179047 1.176825 17 1 0 0.680227 1.106348 1.509519 18 1 0 -1.005382 0.630751 1.935107 19 6 0 1.598622 1.359775 -1.159540 20 6 0 0.836420 3.515768 -1.015185 21 8 0 1.973466 2.700797 -1.011537 22 8 0 1.031064 4.694712 -0.789202 23 8 0 2.514452 0.555753 -1.188340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504638 0.000000 3 C 2.402169 2.581134 0.000000 4 C 1.347747 2.387415 1.499668 0.000000 5 H 1.087866 2.246424 3.451277 2.184379 0.000000 6 H 2.180637 3.439607 2.234356 1.089909 2.654567 7 C 2.417530 1.532703 2.513983 2.803120 3.255842 8 H 2.641653 2.166861 3.235695 3.153231 3.212383 9 C 2.852915 2.520124 1.529041 2.445842 3.875625 10 H 3.355531 3.342338 2.198399 2.809722 4.252276 11 H 3.353963 3.695889 1.115770 2.173771 4.329107 12 H 2.206624 1.115221 3.696346 3.363175 2.489953 13 C 2.865322 2.517290 1.536721 2.465577 3.861966 14 H 3.859567 3.242331 2.177547 3.435899 4.890728 15 H 3.349452 3.322754 2.187900 2.812361 4.205202 16 C 2.423447 1.533786 2.500449 2.802794 3.232910 17 H 3.415961 2.192432 3.332063 3.857718 4.170118 18 H 2.617106 2.153420 3.190880 3.115410 3.140101 19 C 3.805273 2.551426 3.567060 4.199331 4.602418 20 C 4.180898 3.462821 2.538891 3.806909 5.226738 21 O 4.599842 3.492121 3.561432 4.615832 5.548804 22 O 5.180703 4.562811 3.163963 4.592512 6.254498 23 O 4.624068 3.257238 4.731529 5.237330 5.257184 6 7 8 9 10 6 H 0.000000 7 C 3.819888 0.000000 8 H 4.021554 1.124708 0.000000 9 C 3.286208 1.548544 2.211974 0.000000 10 H 3.387069 2.219135 2.359205 1.123792 0.000000 11 H 2.430543 3.496274 4.132573 2.191540 2.497986 12 H 4.347992 2.177898 2.509961 3.492158 4.243755 13 C 3.278689 2.930749 3.932636 2.453167 3.453558 14 H 4.228643 3.281406 4.362527 2.642598 3.651729 15 H 3.345491 3.973005 4.912276 3.439620 4.330538 16 C 3.793128 2.529347 3.489897 2.924495 3.979888 17 H 4.875153 2.875600 3.891272 3.422819 4.526497 18 H 3.938161 3.478251 4.299758 3.905405 4.896061 19 C 5.238794 1.506634 2.160144 2.415061 3.107626 20 C 4.635383 2.405902 3.209434 1.507554 2.134007 21 O 5.580654 2.389326 3.154162 2.392594 3.052409 22 O 5.278189 3.611548 4.392780 2.505196 2.907301 23 O 6.293516 2.509489 2.874325 3.624350 4.247421 11 12 13 14 15 11 H 0.000000 12 H 4.810985 0.000000 13 C 2.205227 3.491492 0.000000 14 H 2.566869 4.140424 1.125149 0.000000 15 H 2.502701 4.229449 1.117320 1.800001 0.000000 16 C 3.484933 2.191820 1.527994 2.199219 2.189473 17 H 4.259710 2.495145 2.201694 2.352773 2.887872 18 H 4.089043 2.527175 2.175434 2.983665 2.302214 19 C 4.445011 2.816919 3.563538 3.477741 4.666243 20 C 2.901308 4.301119 2.842727 2.385049 3.850159 21 O 4.164570 4.011899 3.524440 3.037401 4.602506 22 O 3.128021 5.440984 3.369186 2.624803 4.179195 23 O 5.646554 3.103203 4.566019 4.451438 5.627543 16 17 18 19 20 16 C 0.000000 17 H 1.116912 0.000000 18 H 1.123544 1.802385 0.000000 19 C 3.069216 2.833999 4.109641 0.000000 20 C 3.428322 3.493399 4.518825 2.291309 0.000000 21 O 3.558083 3.251224 4.673471 1.400268 1.398951 22 O 4.269211 4.275928 5.299504 3.403098 1.216085 23 O 3.792183 3.308471 4.706461 1.219027 3.406973 21 22 23 21 O 0.000000 22 O 2.216585 0.000000 23 O 2.219265 4.414831 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 -2.286733 -0.878637 -0.580491 2 6 0 -1.037525 -1.322803 0.130939 3 6 0 -1.200245 1.230952 -0.206865 4 6 0 -2.361963 0.455860 -0.753353 5 1 0 -3.033147 -1.620276 -0.856699 6 1 0 -3.188266 1.007178 -1.201875 7 6 0 0.125048 -0.837249 -0.741895 8 1 0 0.038870 -1.329150 -1.749652 9 6 0 0.067989 0.704141 -0.879188 10 1 0 0.113579 1.019757 -1.956785 11 1 0 -1.318902 2.326504 -0.381875 12 1 0 -0.965363 -2.426721 0.271921 13 6 0 -1.059269 0.911808 1.289726 14 1 0 -0.107147 1.374497 1.670964 15 1 0 -1.896999 1.380213 1.861748 16 6 0 -1.050277 -0.603557 1.485569 17 1 0 -0.188930 -0.934575 2.114854 18 1 0 -1.988674 -0.914771 2.019336 19 6 0 1.488258 -1.112958 -0.162594 20 6 0 1.337964 1.172800 -0.215681 21 8 0 2.157473 0.086604 0.109352 22 8 0 1.774992 2.269676 0.075408 23 8 0 2.116973 -2.131881 0.066623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2990138 0.9027089 0.6737254 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4928319969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 -0.029283 -0.009903 0.014090 Ang= -3.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.157260450753 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9967 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 -0.001929884 0.006002861 0.001338988 2 6 0.000383803 0.001833799 -0.000216541 3 6 0.002152252 0.000962473 0.002497163 4 6 0.000524726 -0.006305997 0.002446747 5 1 -0.002794102 -0.001826769 -0.001782540 6 1 -0.002821228 -0.001023922 -0.001725658 7 6 -0.001086081 -0.001825370 -0.002691543 8 1 0.002226767 0.000724169 0.000468363 9 6 -0.000224115 -0.000375503 -0.007287147 10 1 -0.001619265 -0.001421754 0.001464639 11 1 0.000703491 0.002250207 0.000540328 12 1 -0.001075160 -0.002460280 0.000260881 13 6 0.000599786 -0.001421098 0.001196122 14 1 -0.001380117 -0.002406352 0.001428967 15 1 -0.001199239 -0.001080729 -0.000019137 16 6 -0.001617598 0.000706215 0.003265753 17 1 0.001224628 0.001957620 -0.001612923 18 1 0.001542022 0.000625458 0.000608087 19 6 -0.000312178 0.004387524 -0.001236470 20 6 0.002275401 -0.006508888 -0.001788944 21 8 0.002254521 -0.000772425 0.001583869 22 8 0.001961164 0.009067950 0.000097124 23 8 0.000210408 -0.001089190 0.001163871 ------------------------------------------------------------------- Cartesian Forces: Max 0.009067950 RMS 0.002494599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009122946 RMS 0.001489030 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.50D-03 DEPred=-9.52D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 4.0363D+00 2.9965D+00 Trust test= 9.98D-01 RLast= 9.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00495 0.00525 0.00705 0.00720 Eigenvalues --- 0.01218 0.01424 0.01495 0.02091 0.02954 Eigenvalues --- 0.03067 0.03563 0.04229 0.04507 0.04763 Eigenvalues --- 0.04994 0.05053 0.05151 0.05309 0.05633 Eigenvalues --- 0.06058 0.06672 0.07633 0.07797 0.07909 Eigenvalues --- 0.08100 0.08858 0.09137 0.09655 0.10564 Eigenvalues --- 0.13493 0.15751 0.15917 0.16297 0.19104 Eigenvalues --- 0.21793 0.23913 0.24869 0.25148 0.25752 Eigenvalues --- 0.26245 0.27101 0.28160 0.28545 0.29385 Eigenvalues --- 0.29513 0.30779 0.34398 0.36460 0.37141 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37291 0.37297 0.37395 0.43154 0.44495 Eigenvalues --- 0.67223 0.84530 1.14053 RFO step: Lambda=-2.65915102D-03 EMin= 3.69279461D-03 Quartic linear search produced a step of 0.24521. Iteration 1 RMS(Cart)= 0.05019069 RMS(Int)= 0.00189272 Iteration 2 RMS(Cart)= 0.00191798 RMS(Int)= 0.00072614 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00072613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84335 0.00295 -0.00693 0.01734 0.01065 2.85400 R2 2.54687 -0.00484 0.00064 -0.01322 -0.01208 2.53480 R3 2.05577 0.00317 -0.00119 0.01085 0.00966 2.06543 R4 2.89639 0.00361 -0.00003 0.00760 0.00745 2.90384 R5 2.10746 0.00192 0.00077 0.00696 0.00773 2.11519 R6 2.89844 0.00223 -0.00113 0.00669 0.00531 2.90375 R7 2.83396 0.00468 -0.00423 0.01459 0.01054 2.84451 R8 2.88947 0.00573 -0.00093 0.01344 0.01245 2.90192 R9 2.10850 0.00174 0.00008 0.00606 0.00614 2.11464 R10 2.90398 0.00180 -0.00276 0.00089 -0.00177 2.90222 R11 2.05963 0.00265 -0.00207 0.00936 0.00728 2.06691 R12 2.12539 -0.00122 0.00024 -0.00295 -0.00271 2.12268 R13 2.92632 -0.00053 0.00681 -0.00299 0.00317 2.92950 R14 2.84713 0.00163 0.00106 0.00280 0.00426 2.85139 R15 2.12366 -0.00119 0.00062 -0.00323 -0.00261 2.12105 R16 2.84886 0.00544 -0.00347 0.01375 0.00971 2.85858 R17 2.12622 -0.00242 0.00197 -0.00090 0.00108 2.12730 R18 2.11143 0.00054 0.00286 0.00207 0.00493 2.11636 R19 2.88749 -0.00293 0.00267 -0.01122 -0.00877 2.87872 R20 2.11066 0.00056 0.00292 0.00216 0.00508 2.11573 R21 2.12319 -0.00075 0.00160 -0.00160 0.00000 2.12319 R22 2.64612 -0.00041 -0.00016 -0.00555 -0.00512 2.64100 R23 2.30363 0.00085 -0.00002 0.00060 0.00058 2.30421 R24 2.64363 0.00051 -0.00156 0.00033 -0.00122 2.64241 R25 2.29807 0.00912 -0.00217 0.01050 0.00833 2.30639 A1 1.98153 0.00020 0.00292 0.00140 0.00358 1.98511 A2 2.08111 0.00159 -0.00736 0.01171 0.00096 2.08206 A3 2.21952 -0.00177 0.01325 -0.01337 -0.00353 2.21600 A4 1.84104 0.00017 0.00221 0.01337 0.01611 1.85715 A5 1.98854 -0.00023 -0.00028 -0.01332 -0.01400 1.97454 A6 1.84654 -0.00058 0.01160 0.01275 0.02498 1.87152 A7 1.91399 -0.00045 0.00545 0.00150 0.00693 1.92092 A8 1.93982 0.00128 -0.01293 -0.01657 -0.03045 1.90937 A9 1.93165 -0.00011 -0.00599 0.00220 -0.00374 1.92790 A10 1.87991 -0.00024 -0.00811 0.00299 -0.00530 1.87461 A11 1.94759 0.00079 0.00039 0.00971 0.00985 1.95744 A12 1.89507 -0.00151 0.00658 -0.00856 -0.00145 1.89362 A13 1.93642 -0.00076 0.00497 -0.00856 -0.00309 1.93333 A14 1.85519 0.00188 0.00334 0.01250 0.01542 1.87061 A15 1.94596 -0.00014 -0.00717 -0.00771 -0.01487 1.93109 A16 2.00621 0.00010 -0.00113 -0.00620 -0.00781 1.99840 A17 2.20926 -0.00198 0.01398 -0.01099 -0.00008 2.20919 A18 2.06669 0.00190 -0.00511 0.01708 0.00891 2.07559 A19 1.88976 -0.00027 0.00817 0.01100 0.01935 1.90911 A20 1.91545 0.00009 -0.00129 -0.00353 -0.00601 1.90945 A21 1.99256 0.00080 -0.00948 -0.00786 -0.01660 1.97596 A22 1.93165 0.00052 0.00017 0.00692 0.00761 1.93927 A23 1.91114 -0.00030 0.00111 -0.00442 -0.00336 1.90778 A24 1.82304 -0.00083 0.00115 -0.00229 -0.00169 1.82136 A25 1.91189 -0.00137 0.00069 -0.00118 -0.00106 1.91083 A26 1.93747 0.00012 -0.00484 -0.00363 -0.00821 1.92926 A27 1.98023 0.00135 -0.00780 -0.00746 -0.01463 1.96560 A28 1.94236 0.00043 0.00579 -0.00330 0.00285 1.94521 A29 1.81252 -0.00033 0.00148 -0.00062 -0.00002 1.81250 A30 1.87606 -0.00019 0.00558 0.01650 0.02188 1.89794 A31 1.89886 0.00058 0.00072 0.00140 0.00230 1.90116 A32 1.92063 0.00017 -0.00700 0.00105 -0.00578 1.91485 A33 1.90850 0.00049 0.00044 0.00643 0.00616 1.91466 A34 1.86356 0.00029 -0.00061 0.00735 0.00660 1.87017 A35 1.93844 -0.00133 0.00689 -0.01141 -0.00459 1.93385 A36 1.93323 -0.00020 -0.00035 -0.00476 -0.00473 1.92850 A37 1.93041 -0.00021 0.00050 -0.00548 -0.00630 1.92411 A38 1.93073 0.00054 -0.00703 -0.00546 -0.01240 1.91833 A39 1.87196 0.00028 0.00249 0.01791 0.02071 1.89267 A40 1.95053 -0.00077 0.00109 -0.01711 -0.01608 1.93444 A41 1.90782 -0.00008 0.00391 0.00471 0.00901 1.91683 A42 1.86957 0.00029 -0.00064 0.00753 0.00684 1.87640 A43 1.92872 0.00248 -0.00300 0.01050 0.00600 1.93472 A44 2.33493 -0.00180 0.00314 -0.00345 -0.00204 2.33289 A45 2.01866 -0.00067 -0.00015 -0.00285 -0.00475 2.01391 A46 1.93304 0.00022 0.00004 0.00620 0.00408 1.93712 A47 2.33020 0.00023 -0.00106 -0.00427 -0.00559 2.32461 A48 2.01993 -0.00045 0.00102 -0.00148 -0.00077 2.01917 A49 1.91777 -0.00144 0.00526 -0.00571 -0.00071 1.91707 D1 -1.03513 -0.00082 0.00176 -0.00009 0.00149 -1.03364 D2 -3.13529 -0.00025 -0.00625 -0.00325 -0.00972 3.13818 D3 1.02198 0.00044 -0.00659 -0.00680 -0.01377 1.00821 D4 2.15161 -0.00116 -0.05520 0.00607 -0.04826 2.10335 D5 0.05145 -0.00058 -0.06321 0.00291 -0.05947 -0.00801 D6 -2.07447 0.00010 -0.06355 -0.00064 -0.06351 -2.13798 D7 -0.00195 0.00015 -0.00311 0.00472 0.00157 -0.00038 D8 -3.09372 -0.00051 -0.05790 0.00682 -0.05288 3.13659 D9 3.09021 0.00063 0.05527 -0.00120 0.05603 -3.13695 D10 -0.00157 -0.00004 0.00048 0.00089 0.00158 0.00001 D11 -1.06685 -0.00029 -0.01855 -0.03460 -0.05300 -1.11986 D12 1.04333 0.00025 -0.01418 -0.02150 -0.03527 1.00806 D13 3.08282 -0.00024 -0.01984 -0.03175 -0.05159 3.03123 D14 1.08157 -0.00071 -0.01463 -0.04166 -0.05602 1.02555 D15 -3.09143 -0.00018 -0.01026 -0.02855 -0.03828 -3.12971 D16 -1.05194 -0.00066 -0.01592 -0.03881 -0.05460 -1.10654 D17 -3.06015 -0.00030 -0.02740 -0.04899 -0.07616 -3.13632 D18 -0.94997 0.00023 -0.02302 -0.03589 -0.05843 -1.00839 D19 1.08952 -0.00025 -0.02868 -0.04615 -0.07475 1.01477 D20 -1.04242 -0.00010 0.01793 0.03137 0.04920 -0.99322 D21 3.07002 0.00066 0.02127 0.06115 0.08251 -3.13065 D22 1.03669 -0.00014 0.02437 0.04476 0.06916 1.10585 D23 0.94744 0.00040 0.02113 0.04610 0.06660 1.01403 D24 -1.22331 0.00115 0.02447 0.07588 0.09991 -1.12340 D25 3.02655 0.00036 0.02757 0.05950 0.08656 3.11311 D26 3.07868 0.00062 0.01426 0.03813 0.05245 3.13113 D27 0.90794 0.00138 0.01760 0.06791 0.08576 0.99370 D28 -1.12539 0.00058 0.02069 0.05153 0.07241 -1.05298 D29 1.01002 0.00068 0.00920 0.00039 0.00949 1.01951 D30 -2.17705 0.00117 0.06239 -0.00232 0.05922 -2.11783 D31 3.13942 0.00007 0.01020 -0.00221 0.00823 -3.13553 D32 -0.04765 0.00056 0.06339 -0.00491 0.05795 0.01030 D33 -0.99210 -0.00063 0.00599 -0.01146 -0.00507 -0.99717 D34 2.10401 -0.00014 0.05918 -0.01416 0.04466 2.14866 D35 -0.90378 -0.00029 -0.01788 -0.02131 -0.03983 -0.94361 D36 1.24822 -0.00060 -0.01330 -0.02877 -0.04247 1.20575 D37 -2.92011 0.00020 -0.01543 -0.01529 -0.03045 -2.95057 D38 -3.04008 -0.00063 -0.01621 -0.02997 -0.04662 -3.08670 D39 -0.88809 -0.00095 -0.01164 -0.03743 -0.04926 -0.93735 D40 1.22677 -0.00015 -0.01376 -0.02395 -0.03725 1.18953 D41 1.12465 -0.00121 -0.01242 -0.02350 -0.03638 1.08827 D42 -3.00654 -0.00152 -0.00785 -0.03096 -0.03902 -3.04556 D43 -0.89169 -0.00072 -0.00997 -0.01748 -0.02700 -0.91869 D44 3.00418 -0.00021 0.01378 0.02679 0.04058 3.04476 D45 -1.24290 0.00057 0.00944 0.03704 0.04659 -1.19631 D46 0.88429 0.00075 0.00470 0.03596 0.04098 0.92527 D47 0.98597 -0.00016 0.01834 0.02106 0.03950 1.02548 D48 3.02208 0.00062 0.01400 0.03131 0.04551 3.06759 D49 -1.13392 0.00080 0.00926 0.03023 0.03990 -1.09402 D50 -1.12637 -0.00035 0.01421 0.02802 0.04221 -1.08415 D51 0.90974 0.00043 0.00987 0.03827 0.04822 0.95796 D52 3.03692 0.00061 0.00513 0.03719 0.04261 3.07954 D53 -0.08958 0.00050 0.02034 0.02778 0.04832 -0.04126 D54 -2.23869 0.00100 0.02208 0.03546 0.05755 -2.18114 D55 2.03110 0.00121 0.01235 0.01806 0.03061 2.06172 D56 1.99513 0.00056 0.02970 0.04348 0.07331 2.06844 D57 -0.15398 0.00106 0.03145 0.05116 0.08254 -0.07144 D58 -2.16737 0.00127 0.02171 0.03376 0.05560 -2.11177 D59 -2.23282 -0.00001 0.03172 0.04039 0.07214 -2.16068 D60 1.90126 0.00049 0.03347 0.04807 0.08137 1.98262 D61 -0.11213 0.00070 0.02373 0.03067 0.05443 -0.05771 D62 -2.03146 -0.00029 -0.01257 0.01871 0.00687 -2.02459 D63 1.15856 -0.00067 -0.01215 -0.09692 -0.10842 1.05014 D64 2.12996 -0.00027 -0.01750 0.01317 -0.00421 2.12575 D65 -0.96320 -0.00065 -0.01708 -0.10245 -0.11950 -1.08270 D66 0.06071 -0.00029 -0.01884 0.00849 -0.01054 0.05017 D67 -3.03245 -0.00067 -0.01842 -0.10713 -0.12583 3.12490 D68 2.20772 -0.00178 -0.02527 -0.06606 -0.09203 2.11569 D69 -0.94069 -0.00152 -0.02724 0.02039 -0.00739 -0.94809 D70 0.13333 -0.00063 -0.02294 -0.06035 -0.08324 0.05009 D71 -3.01508 -0.00036 -0.02490 0.02609 0.00140 -3.01368 D72 -1.92648 -0.00088 -0.03254 -0.06366 -0.09650 -2.02299 D73 1.20829 -0.00061 -0.03450 0.02278 -0.01187 1.19642 D74 0.10198 -0.00083 -0.01522 -0.04240 -0.05761 0.04437 D75 2.26137 -0.00084 -0.02319 -0.06577 -0.08907 2.17229 D76 -1.95531 -0.00100 -0.02086 -0.06392 -0.08479 -2.04010 D77 -1.99381 -0.00104 -0.02058 -0.04113 -0.06157 -2.05538 D78 0.16558 -0.00105 -0.02856 -0.06450 -0.09303 0.07255 D79 2.23209 -0.00121 -0.02623 -0.06264 -0.08874 2.14334 D80 2.22157 -0.00043 -0.02394 -0.03993 -0.06383 2.15773 D81 -1.90223 -0.00044 -0.03191 -0.06329 -0.09529 -1.99753 D82 0.16428 -0.00060 -0.02958 -0.06144 -0.09101 0.07327 D83 0.02226 -0.00005 0.00484 -0.04761 -0.04243 -0.02017 D84 3.12507 0.00019 0.00462 0.04489 0.04988 -3.10824 D85 -0.10097 0.00056 0.01165 0.06904 0.08055 -0.02042 D86 3.04611 0.00034 0.01323 -0.00053 0.01212 3.05823 Item Value Threshold Converged? Maximum Force 0.009123 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.364495 0.001800 NO RMS Displacement 0.050375 0.001200 NO Predicted change in Energy=-1.916798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084217 0.562346 -0.462422 2 6 0 -0.602503 0.465952 -0.186458 3 6 0 -1.498646 2.877142 -0.266447 4 6 0 -2.545116 1.821374 -0.503139 5 1 0 -2.661534 -0.354001 -0.609431 6 1 0 -3.576913 2.131983 -0.690845 7 6 0 0.100241 1.236158 -1.315267 8 1 0 -0.094924 0.722326 -2.294873 9 6 0 -0.414627 2.698187 -1.339308 10 1 0 -0.812339 2.976750 -2.351254 11 1 0 -1.926164 3.910638 -0.302770 12 1 0 -0.229468 -0.588778 -0.151235 13 6 0 -0.838101 2.611964 1.094436 14 1 0 0.013849 3.334460 1.233806 15 1 0 -1.574013 2.806659 1.915881 16 6 0 -0.342020 1.172834 1.152793 17 1 0 0.750184 1.137676 1.396423 18 1 0 -0.886866 0.614434 1.961298 19 6 0 1.589148 1.367199 -1.108563 20 6 0 0.822564 3.522391 -1.059506 21 8 0 1.953426 2.707181 -0.950700 22 8 0 1.004535 4.710563 -0.848003 23 8 0 2.497510 0.561679 -0.995458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510272 0.000000 3 C 2.395741 2.573578 0.000000 4 C 1.341356 2.389812 1.505247 0.000000 5 H 1.092978 2.256289 3.451120 2.181079 0.000000 6 H 2.178090 3.446328 2.248237 1.093762 2.650408 7 C 2.439922 1.536644 2.519779 2.828417 3.264079 8 H 2.709383 2.183753 3.275390 3.228260 3.253718 9 C 2.849258 2.519371 1.535627 2.450910 3.859684 10 H 3.318840 3.321818 2.197126 2.784410 4.188958 11 H 3.355820 3.692082 1.119020 2.188213 4.338428 12 H 2.204999 1.119309 3.692788 3.360788 2.485963 13 C 2.859641 2.510292 1.535787 2.468032 3.876213 14 H 3.868292 3.259660 2.178885 3.443068 4.915277 15 H 3.309618 3.292806 2.184766 2.786662 4.189233 16 C 2.452929 1.536596 2.501337 2.831316 3.288891 17 H 3.438042 2.187805 3.293647 3.864555 4.229465 18 H 2.703846 2.171582 3.233724 3.206236 3.270469 19 C 3.815612 2.542806 3.538864 4.202970 4.613021 20 C 4.191390 3.483511 2.536397 3.813696 5.231437 21 O 4.597966 3.484243 3.523335 4.606718 5.548437 22 O 5.186208 4.586604 3.156827 4.589811 6.256739 23 O 4.612629 3.205265 4.675691 5.220851 5.253877 6 7 8 9 10 6 H 0.000000 7 C 3.835865 0.000000 8 H 4.084641 1.123272 0.000000 9 C 3.277368 1.550224 2.217959 0.000000 10 H 3.333685 2.221650 2.366493 1.122412 0.000000 11 H 2.457476 3.504898 4.181776 2.197542 2.511780 12 H 4.347311 2.189536 2.516402 3.499991 4.229989 13 C 3.304346 2.929163 3.951008 2.471816 3.465042 14 H 4.247800 3.302742 4.391657 2.685023 3.696377 15 H 3.355863 3.963574 4.925708 3.457195 4.337917 16 C 3.844931 2.508171 3.485744 2.922762 3.969087 17 H 4.906027 2.790231 3.809513 3.358005 4.457438 18 H 4.071016 3.478045 4.330567 3.931798 4.917743 19 C 5.239043 1.508888 2.158539 2.416586 3.146756 20 C 4.628665 2.411229 3.195040 1.512695 2.153891 21 O 5.566240 2.393974 3.153123 2.399745 3.111861 22 O 5.259604 3.620438 4.382725 2.510988 2.926928 23 O 6.281501 2.510797 2.904307 3.628145 4.315768 11 12 13 14 15 11 H 0.000000 12 H 4.811080 0.000000 13 C 2.196047 3.488106 0.000000 14 H 2.541003 4.167654 1.125719 0.000000 15 H 2.503037 4.196399 1.119931 1.806961 0.000000 16 C 3.481917 2.194638 1.523350 2.192221 2.183917 17 H 4.211818 2.517063 2.188006 2.322605 2.908132 18 H 4.131720 2.518470 2.178062 2.956193 2.297843 19 C 4.413140 2.837197 3.506306 3.440694 4.607049 20 C 2.877306 4.339751 2.868127 2.438979 3.887003 21 O 4.113313 4.033300 3.461830 2.987893 4.546429 22 O 3.086447 5.485550 3.401836 2.684966 4.232353 23 O 5.591443 3.077770 4.438200 4.338952 5.485720 16 17 18 19 20 16 C 0.000000 17 H 1.119599 0.000000 18 H 1.123543 1.809088 0.000000 19 C 2.980087 2.651698 4.015140 0.000000 20 C 3.430881 3.423988 4.528093 2.287993 0.000000 21 O 3.471019 3.069222 4.574558 1.397559 1.398305 22 O 4.281579 4.227016 5.314870 3.404078 1.220491 23 O 3.612675 3.017618 4.494350 1.219334 3.402258 21 22 23 21 O 0.000000 22 O 2.219118 0.000000 23 O 2.213867 4.411798 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 -2.331595 -0.780603 -0.588156 2 6 0 -1.071226 -1.309401 0.054314 3 6 0 -1.164338 1.257007 -0.113571 4 6 0 -2.374031 0.557394 -0.672994 5 1 0 -3.092842 -1.485474 -0.932047 6 1 0 -3.181252 1.158008 -1.101914 7 6 0 0.098186 -0.809991 -0.808438 8 1 0 0.025660 -1.263749 -1.833418 9 6 0 0.061482 0.738177 -0.879295 10 1 0 0.044436 1.100196 -1.941585 11 1 0 -1.243594 2.369967 -0.198685 12 1 0 -1.047983 -2.426353 0.123090 13 6 0 -0.993739 0.836981 1.353779 14 1 0 -0.035168 1.274636 1.749815 15 1 0 -1.828899 1.261123 1.967666 16 6 0 -0.976596 -0.682958 1.454222 17 1 0 -0.047580 -1.037601 1.968671 18 1 0 -1.854304 -1.034681 2.061074 19 6 0 1.450294 -1.125517 -0.217683 20 6 0 1.366948 1.160821 -0.242605 21 8 0 2.137547 0.047437 0.106405 22 8 0 1.827925 2.244657 0.077396 23 8 0 2.018181 -2.163036 0.078686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970495 0.9111899 0.6797719 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9690054442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.017734 -0.007948 0.010808 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.158699087308 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9967 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 0.006203353 -0.002646541 -0.000018648 2 6 -0.000975227 -0.000617465 0.000897478 3 6 0.000144286 0.001452971 0.001255364 4 6 0.000380625 0.004200859 -0.000634459 5 1 -0.000590425 0.000636437 0.000530798 6 1 -0.000123089 -0.000918540 0.000569365 7 6 -0.002256121 -0.001009665 -0.003870506 8 1 0.000544955 0.000598806 0.001139429 9 6 0.000649233 0.000322125 -0.004579349 10 1 -0.000466643 -0.000865352 0.001493504 11 1 0.000655047 -0.000250151 -0.000551533 12 1 -0.001290002 0.000438896 -0.000320543 13 6 -0.000903529 0.001315699 0.001242975 14 1 -0.001901526 -0.002154170 0.000692374 15 1 -0.000028502 -0.000459237 -0.001013718 16 6 -0.001921681 -0.002397903 0.001243152 17 1 0.000139193 0.000322252 -0.000989675 18 1 0.001559842 0.000702856 -0.001280487 19 6 -0.001923989 0.000864021 0.008248864 20 6 -0.001091691 -0.000308703 0.006760460 21 8 0.001612645 0.002632463 -0.003909634 22 8 0.000760883 -0.000232580 -0.004008918 23 8 0.000822365 -0.001627080 -0.002896290 ------------------------------------------------------------------- Cartesian Forces: Max 0.008248864 RMS 0.002172548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513243 RMS 0.000911031 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.44D-03 DEPred=-1.92D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 5.0396D+00 1.6908D+00 Trust test= 7.51D-01 RLast= 5.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00446 0.00541 0.00645 0.01120 Eigenvalues --- 0.01212 0.01472 0.01771 0.02096 0.02998 Eigenvalues --- 0.03081 0.03578 0.04276 0.04558 0.04792 Eigenvalues --- 0.05017 0.05053 0.05132 0.05289 0.05621 Eigenvalues --- 0.05988 0.06836 0.07618 0.07807 0.07894 Eigenvalues --- 0.08032 0.08864 0.09219 0.09708 0.10486 Eigenvalues --- 0.13518 0.15442 0.16000 0.16207 0.19139 Eigenvalues --- 0.21823 0.23956 0.24810 0.25338 0.25782 Eigenvalues --- 0.26211 0.27166 0.28173 0.29114 0.29467 Eigenvalues --- 0.29845 0.31122 0.34937 0.36466 0.36767 Eigenvalues --- 0.37176 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37257 0.37381 0.37423 0.43401 0.45507 Eigenvalues --- 0.65448 0.83539 1.12894 RFO step: Lambda=-2.76386546D-03 EMin= 2.89758945D-03 Quartic linear search produced a step of -0.11350. Iteration 1 RMS(Cart)= 0.03795788 RMS(Int)= 0.00188666 Iteration 2 RMS(Cart)= 0.00165632 RMS(Int)= 0.00095635 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00095634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 -0.00451 -0.00121 0.00406 0.00271 2.85671 R2 2.53480 0.00213 0.00137 -0.00559 -0.00448 2.53032 R3 2.06543 -0.00029 -0.00110 0.00772 0.00662 2.07205 R4 2.90384 -0.00012 -0.00085 0.00024 -0.00062 2.90322 R5 2.11519 -0.00085 -0.00088 0.00382 0.00294 2.11813 R6 2.90375 -0.00125 -0.00060 0.00008 -0.00057 2.90318 R7 2.84451 -0.00195 -0.00120 0.00830 0.00703 2.85154 R8 2.90192 0.00103 -0.00141 -0.00329 -0.00455 2.89737 R9 2.11464 -0.00046 -0.00070 0.00320 0.00250 2.11715 R10 2.90222 0.00031 0.00020 -0.01079 -0.01051 2.89171 R11 2.06691 -0.00024 -0.00083 0.00603 0.00520 2.07211 R12 2.12268 -0.00136 0.00031 -0.00712 -0.00682 2.11586 R13 2.92950 0.00023 -0.00036 -0.01081 -0.01110 2.91840 R14 2.85139 0.00053 -0.00048 0.00155 0.00091 2.85230 R15 2.12105 -0.00140 0.00030 -0.00716 -0.00687 2.11418 R16 2.85858 0.00063 -0.00110 -0.00231 -0.00333 2.85525 R17 2.12730 -0.00274 -0.00012 0.00196 0.00184 2.12914 R18 2.11636 -0.00080 -0.00056 0.00055 -0.00001 2.11636 R19 2.87872 0.00113 0.00100 -0.00801 -0.00697 2.87175 R20 2.11573 -0.00009 -0.00058 0.00208 0.00151 2.11724 R21 2.12319 -0.00203 0.00000 -0.00640 -0.00640 2.11678 R22 2.64100 0.00152 0.00058 -0.00425 -0.00361 2.63739 R23 2.30421 0.00142 -0.00007 0.00149 0.00143 2.30564 R24 2.64241 -0.00037 0.00014 -0.00244 -0.00212 2.64030 R25 2.30639 -0.00081 -0.00095 0.00373 0.00279 2.30918 A1 1.98511 0.00067 -0.00041 0.00597 0.00542 1.99053 A2 2.08206 0.00045 -0.00011 0.00692 0.00687 2.08894 A3 2.21600 -0.00112 0.00040 -0.01301 -0.01254 2.20345 A4 1.85715 -0.00086 -0.00183 0.01514 0.01354 1.87069 A5 1.97454 -0.00002 0.00159 -0.01502 -0.01364 1.96090 A6 1.87152 -0.00056 -0.00283 0.02277 0.02008 1.89160 A7 1.92092 0.00014 -0.00079 0.01019 0.00945 1.93037 A8 1.90937 0.00132 0.00346 -0.03689 -0.03365 1.87572 A9 1.92790 0.00001 0.00042 0.00295 0.00351 1.93142 A10 1.87461 -0.00090 0.00060 -0.00499 -0.00422 1.87039 A11 1.95744 0.00055 -0.00112 0.01256 0.01132 1.96875 A12 1.89362 -0.00142 0.00016 -0.00078 -0.00056 1.89306 A13 1.93333 -0.00033 0.00035 -0.00362 -0.00323 1.93010 A14 1.87061 0.00164 -0.00175 0.00592 0.00393 1.87454 A15 1.93109 0.00045 0.00169 -0.00917 -0.00738 1.92371 A16 1.99840 -0.00006 0.00089 -0.00902 -0.00822 1.99018 A17 2.20919 -0.00086 0.00001 -0.00720 -0.00718 2.20201 A18 2.07559 0.00093 -0.00101 0.01611 0.01511 2.09070 A19 1.90911 -0.00054 -0.00220 0.02384 0.02168 1.93079 A20 1.90945 0.00084 0.00068 -0.00390 -0.00372 1.90572 A21 1.97596 0.00022 0.00188 -0.02175 -0.01978 1.95617 A22 1.93927 0.00009 -0.00086 0.00096 0.00039 1.93965 A23 1.90778 0.00010 0.00038 0.00043 0.00080 1.90858 A24 1.82136 -0.00070 0.00019 -0.00101 -0.00085 1.82051 A25 1.91083 -0.00064 0.00012 0.00624 0.00607 1.91691 A26 1.92926 0.00005 0.00093 -0.00922 -0.00815 1.92111 A27 1.96560 0.00074 0.00166 -0.02160 -0.02017 1.94543 A28 1.94521 0.00004 -0.00032 -0.00465 -0.00483 1.94039 A29 1.81250 0.00030 0.00000 -0.00190 -0.00168 1.81082 A30 1.89794 -0.00046 -0.00248 0.03149 0.02905 1.92699 A31 1.90116 0.00046 -0.00026 -0.00200 -0.00221 1.89895 A32 1.91485 -0.00004 0.00066 -0.00654 -0.00576 1.90909 A33 1.91466 -0.00008 -0.00070 0.00835 0.00740 1.92206 A34 1.87017 0.00002 -0.00075 0.01041 0.00961 1.87978 A35 1.93385 -0.00077 0.00052 -0.00377 -0.00323 1.93061 A36 1.92850 0.00042 0.00054 -0.00655 -0.00587 1.92263 A37 1.92411 0.00019 0.00072 -0.00589 -0.00574 1.91836 A38 1.91833 0.00000 0.00141 -0.01624 -0.01483 1.90350 A39 1.89267 -0.00044 -0.00235 0.02296 0.02069 1.91336 A40 1.93444 -0.00034 0.00183 -0.01564 -0.01401 1.92044 A41 1.91683 0.00046 -0.00102 0.00896 0.00813 1.92496 A42 1.87640 0.00013 -0.00078 0.00708 0.00636 1.88276 A43 1.93472 0.00086 -0.00068 0.00961 0.00394 1.93866 A44 2.33289 -0.00150 0.00023 -0.00182 -0.00709 2.32579 A45 2.01391 0.00080 0.00054 0.00213 -0.00301 2.01090 A46 1.93712 0.00061 -0.00046 0.00925 0.00548 1.94260 A47 2.32461 0.00023 0.00063 -0.00726 -0.01100 2.31362 A48 2.01917 -0.00069 0.00009 0.00815 0.00368 2.02285 A49 1.91707 -0.00104 0.00008 -0.01239 -0.01104 1.90603 D1 -1.03364 -0.00026 -0.00017 0.00718 0.00700 -1.02664 D2 3.13818 0.00016 0.00110 -0.00669 -0.00559 3.13259 D3 1.00821 0.00056 0.00156 -0.01678 -0.01526 0.99296 D4 2.10335 -0.00007 0.00548 -0.01710 -0.01170 2.09166 D5 -0.00801 0.00035 0.00675 -0.03097 -0.02428 -0.03230 D6 -2.13798 0.00075 0.00721 -0.04106 -0.03395 -2.17193 D7 -0.00038 0.00011 -0.00018 0.00295 0.00273 0.00235 D8 3.13659 0.00027 0.00600 -0.02514 -0.01896 3.11763 D9 -3.13695 -0.00010 -0.00636 0.02938 0.02281 -3.11415 D10 0.00001 0.00005 -0.00018 0.00130 0.00111 0.00113 D11 -1.11986 0.00001 0.00602 -0.05166 -0.04576 -1.16562 D12 1.00806 0.00031 0.00400 -0.03783 -0.03375 0.97431 D13 3.03123 0.00012 0.00586 -0.05466 -0.04874 2.98248 D14 1.02555 -0.00047 0.00636 -0.05446 -0.04818 0.97738 D15 -3.12971 -0.00017 0.00435 -0.04064 -0.03616 3.11731 D16 -1.10654 -0.00036 0.00620 -0.05747 -0.05116 -1.15770 D17 -3.13632 0.00048 0.00864 -0.06808 -0.05943 3.08744 D18 -1.00839 0.00077 0.00663 -0.05425 -0.04742 -1.05581 D19 1.01477 0.00059 0.00848 -0.07108 -0.06241 0.95236 D20 -0.99322 -0.00015 -0.00558 0.04642 0.04078 -0.95244 D21 -3.13065 0.00016 -0.00937 0.08081 0.07145 -3.05920 D22 1.10585 0.00026 -0.00785 0.06812 0.06030 1.16616 D23 1.01403 -0.00079 -0.00756 0.05766 0.04985 1.06389 D24 -1.12340 -0.00049 -0.01134 0.09205 0.08052 -1.04287 D25 3.11311 -0.00039 -0.00982 0.07936 0.06938 -3.10070 D26 3.13113 0.00024 -0.00595 0.04822 0.04216 -3.10989 D27 0.99370 0.00055 -0.00973 0.08261 0.07283 1.06653 D28 -1.05298 0.00065 -0.00822 0.06992 0.06169 -0.99130 D29 1.01951 0.00036 -0.00108 0.00144 0.00030 1.01981 D30 -2.11783 0.00022 -0.00672 0.02727 0.02053 -2.09730 D31 -3.13553 -0.00032 -0.00093 0.00140 0.00046 -3.13508 D32 0.01030 -0.00046 -0.00658 0.02722 0.02069 0.03100 D33 -0.99717 -0.00038 0.00058 -0.00249 -0.00182 -0.99900 D34 2.14866 -0.00051 -0.00507 0.02333 0.01841 2.16708 D35 -0.94361 0.00002 0.00452 -0.03484 -0.03043 -0.97404 D36 1.20575 -0.00033 0.00482 -0.04261 -0.03784 1.16791 D37 -2.95057 -0.00037 0.00346 -0.02378 -0.02039 -2.97095 D38 -3.08670 0.00014 0.00529 -0.04486 -0.03965 -3.12635 D39 -0.93735 -0.00022 0.00559 -0.05264 -0.04706 -0.98440 D40 1.18953 -0.00026 0.00423 -0.03381 -0.02961 1.15992 D41 1.08827 -0.00125 0.00413 -0.03527 -0.03122 1.05705 D42 -3.04556 -0.00160 0.00443 -0.04304 -0.03863 -3.08419 D43 -0.91869 -0.00165 0.00306 -0.02421 -0.02118 -0.93987 D44 3.04476 -0.00033 -0.00461 0.03426 0.02971 3.07447 D45 -1.19631 -0.00007 -0.00529 0.04194 0.03674 -1.15957 D46 0.92527 0.00037 -0.00465 0.03497 0.03049 0.95575 D47 1.02548 0.00058 -0.00448 0.03741 0.03288 1.05836 D48 3.06759 0.00085 -0.00517 0.04508 0.03992 3.10751 D49 -1.09402 0.00129 -0.00453 0.03811 0.03366 -1.06035 D50 -1.08415 -0.00031 -0.00479 0.04349 0.03868 -1.04547 D51 0.95796 -0.00004 -0.00547 0.05116 0.04571 1.00367 D52 3.07954 0.00040 -0.00484 0.04420 0.03946 3.11900 D53 -0.04126 0.00006 -0.00548 0.04639 0.04097 -0.00029 D54 -2.18114 0.00042 -0.00653 0.05686 0.05034 -2.13080 D55 2.06172 0.00078 -0.00347 0.02315 0.01943 2.08115 D56 2.06844 0.00000 -0.00832 0.07420 0.06589 2.13433 D57 -0.07144 0.00036 -0.00937 0.08467 0.07526 0.00382 D58 -2.11177 0.00071 -0.00631 0.05096 0.04435 -2.06742 D59 -2.16068 -0.00023 -0.00819 0.07461 0.06654 -2.09414 D60 1.98262 0.00013 -0.00924 0.08508 0.07591 2.05853 D61 -0.05771 0.00048 -0.00618 0.05137 0.04501 -0.01270 D62 -2.02459 -0.00203 -0.00078 -0.08519 -0.08614 -2.11074 D63 1.05014 0.00107 0.01231 0.11309 0.12512 1.17526 D64 2.12575 -0.00157 0.00048 -0.10126 -0.10097 2.02478 D65 -1.08270 0.00154 0.01356 0.09702 0.11030 -0.97240 D66 0.05017 -0.00134 0.00120 -0.10204 -0.10135 -0.05118 D67 3.12490 0.00176 0.01428 0.09624 0.10992 -3.04837 D68 2.11569 0.00035 0.01045 0.00899 0.01951 2.13519 D69 -0.94809 -0.00221 0.00084 -0.16369 -0.16233 -1.11042 D70 0.05009 0.00056 0.00945 0.01359 0.02330 0.07339 D71 -3.01368 -0.00200 -0.00016 -0.15910 -0.15854 3.11097 D72 -2.02299 0.00058 0.01095 0.00523 0.01595 -2.00704 D73 1.19642 -0.00198 0.00135 -0.16746 -0.16589 1.03054 D74 0.04437 -0.00054 0.00654 -0.05092 -0.04448 -0.00012 D75 2.17229 -0.00064 0.01011 -0.08593 -0.07590 2.09640 D76 -2.04010 -0.00040 0.00962 -0.08121 -0.07166 -2.11176 D77 -2.05538 -0.00057 0.00699 -0.05146 -0.04446 -2.09984 D78 0.07255 -0.00067 0.01056 -0.08647 -0.07588 -0.00332 D79 2.14334 -0.00043 0.01007 -0.08175 -0.07164 2.07170 D80 2.15773 -0.00037 0.00725 -0.05784 -0.05063 2.10710 D81 -1.99753 -0.00047 0.01082 -0.09285 -0.08205 -2.07957 D82 0.07327 -0.00024 0.01033 -0.08813 -0.07781 -0.00454 D83 -0.02017 0.00174 0.00482 0.11525 0.12003 0.09986 D84 -3.10824 -0.00064 -0.00566 -0.04324 -0.04960 3.12535 D85 -0.02042 -0.00143 -0.00914 -0.07951 -0.08870 -0.10912 D86 3.05823 0.00068 -0.00138 0.05937 0.05936 3.11759 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.234511 0.001800 NO RMS Displacement 0.037983 0.001200 NO Predicted change in Energy=-1.927157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106985 0.577329 -0.468909 2 6 0 -0.625607 0.459720 -0.191530 3 6 0 -1.492435 2.877742 -0.254969 4 6 0 -2.557915 1.837715 -0.500082 5 1 0 -2.700238 -0.328020 -0.644024 6 1 0 -3.588517 2.151370 -0.704586 7 6 0 0.106228 1.234854 -1.297806 8 1 0 -0.031876 0.732514 -2.288883 9 6 0 -0.417829 2.687171 -1.331850 10 1 0 -0.833359 2.943383 -2.338504 11 1 0 -1.893041 3.923741 -0.278955 12 1 0 -0.280689 -0.606363 -0.162611 13 6 0 -0.839130 2.592503 1.099071 14 1 0 0.004670 3.322420 1.256095 15 1 0 -1.588168 2.757153 1.915201 16 6 0 -0.324879 1.163101 1.140770 17 1 0 0.781805 1.158306 1.315448 18 1 0 -0.807935 0.600805 1.980547 19 6 0 1.581126 1.377157 -1.010355 20 6 0 0.809685 3.518863 -1.041302 21 8 0 1.952682 2.720923 -0.946570 22 8 0 0.993461 4.724946 -0.972101 23 8 0 2.502952 0.579782 -0.955139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511705 0.000000 3 C 2.390678 2.569483 0.000000 4 C 1.338986 2.393301 1.508967 0.000000 5 H 1.096481 2.264813 3.447761 2.175174 0.000000 6 H 2.174416 3.450180 2.263478 1.096514 2.634403 7 C 2.453105 1.536315 2.518395 2.845604 3.278149 8 H 2.764500 2.196776 3.297278 3.286662 3.309146 9 C 2.837138 2.510984 1.533221 2.448138 3.843680 10 H 3.273487 3.289565 2.186277 2.752524 4.130203 11 H 3.358619 3.689643 1.120345 2.200558 4.343076 12 H 2.197795 1.120865 3.689965 3.357553 2.482630 13 C 2.850779 2.502000 1.530227 2.466012 3.877055 14 H 3.869140 3.269238 2.173103 3.443160 4.924702 15 H 3.271817 3.262367 2.175626 2.760321 4.159883 16 C 2.471861 1.536296 2.500253 2.852008 3.324344 17 H 3.444790 2.177112 3.254972 3.861539 4.263018 18 H 2.772709 2.184277 3.263512 3.278094 3.366289 19 C 3.812486 2.526230 3.502734 4.195731 4.622976 20 C 4.181772 3.484326 2.515773 3.802618 5.222633 21 O 4.615631 3.511509 3.517348 4.617888 5.571108 22 O 5.202758 4.628480 3.179012 4.601214 6.267656 23 O 4.635509 3.222638 4.661972 5.234678 5.290944 6 7 8 9 10 6 H 0.000000 7 C 3.852669 0.000000 8 H 4.144013 1.119666 0.000000 9 C 3.276249 1.544351 2.210330 0.000000 10 H 3.299677 2.210191 2.352187 1.118777 0.000000 11 H 2.489398 3.502177 4.205671 2.194069 2.515107 12 H 4.340571 2.197374 2.524981 3.497613 4.200077 13 C 3.317666 2.912376 3.948348 2.468974 3.455441 14 H 4.257537 3.300099 4.390423 2.698056 3.710405 15 H 3.351366 3.938501 4.918896 3.452236 4.324168 16 C 3.877286 2.477429 3.468973 2.906076 3.941231 17 H 4.915937 2.700253 3.719487 3.284013 4.375686 18 H 4.164833 3.461981 4.341387 3.934092 4.913503 19 C 5.236231 1.509372 2.156844 2.411497 3.169666 20 C 4.618181 2.403610 3.166769 1.510933 2.171060 21 O 5.575647 2.396071 3.113526 2.401853 3.122338 22 O 5.262070 3.615800 4.327210 2.504732 2.894528 23 O 6.295925 2.508152 2.868372 3.621321 4.316397 11 12 13 14 15 11 H 0.000000 12 H 4.809891 0.000000 13 C 2.186751 3.483739 0.000000 14 H 2.513816 4.186823 1.126692 0.000000 15 H 2.503637 4.164138 1.119927 1.814134 0.000000 16 C 3.477913 2.198126 1.519665 2.187363 2.176384 17 H 4.164679 2.535273 2.175126 2.300185 2.921095 18 H 4.162296 2.515625 2.178263 2.931270 2.294095 19 C 4.369196 2.849452 3.432839 3.377286 4.528543 20 C 2.837221 4.356432 2.856209 2.442268 3.882114 21 O 4.084368 4.083303 3.463431 3.001380 4.552875 22 O 3.074780 5.540901 3.492199 2.812409 4.344368 23 O 5.564534 3.127890 4.409120 4.318915 5.451336 16 17 18 19 20 16 C 0.000000 17 H 1.120395 0.000000 18 H 1.120154 1.811198 0.000000 19 C 2.882015 2.469043 3.905871 0.000000 20 C 3.405625 3.335757 4.501480 2.276617 0.000000 21 O 3.459924 2.988218 4.547957 1.395646 1.397185 22 O 4.346145 4.242476 5.382536 3.399192 1.221965 23 O 3.567874 2.907336 4.425004 1.220090 3.393048 21 22 23 21 O 0.000000 22 O 2.221906 0.000000 23 O 2.210736 4.411490 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 -2.353892 -0.714238 -0.620841 2 6 0 -1.105002 -1.300786 -0.003196 3 6 0 -1.144938 1.267942 -0.050989 4 6 0 -2.374376 0.624396 -0.643704 5 1 0 -3.127900 -1.381381 -1.018463 6 1 0 -3.169515 1.252317 -1.063004 7 6 0 0.089936 -0.787407 -0.821015 8 1 0 0.068293 -1.208828 -1.858121 9 6 0 0.061759 0.756474 -0.846634 10 1 0 0.021428 1.142588 -1.895896 11 1 0 -1.186590 2.387264 -0.074568 12 1 0 -1.121772 -2.421451 0.009717 13 6 0 -0.986117 0.774795 1.388864 14 1 0 -0.031401 1.196014 1.813747 15 1 0 -1.834582 1.160755 2.009654 16 6 0 -0.961926 -0.744324 1.421614 17 1 0 0.004888 -1.103433 1.859332 18 1 0 -1.794646 -1.132383 2.062499 19 6 0 1.409551 -1.125655 -0.171086 20 6 0 1.364245 1.150433 -0.189940 21 8 0 2.143202 0.028871 0.105778 22 8 0 1.882473 2.234247 0.033634 23 8 0 1.996370 -2.175772 0.032671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3037735 0.9103255 0.6788134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.2799009629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.012965 -0.001838 0.005815 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.158033910848 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9967 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 0.007999648 -0.006663603 -0.000349148 2 6 -0.004110928 -0.003830166 0.000653327 3 6 -0.006464127 0.000965729 -0.000151602 4 6 0.000269143 0.008778025 -0.001407274 5 1 0.001466267 0.001701940 0.001718674 6 1 0.002139312 -0.000232949 0.001709949 7 6 -0.003490752 -0.004281983 0.004248332 8 1 0.000503634 -0.001153429 0.000152414 9 6 -0.000561261 0.001144407 0.002389095 10 1 0.000968342 0.001719234 -0.000680503 11 1 -0.000370424 -0.001369880 -0.001140885 12 1 -0.000732005 0.001743084 -0.000474887 13 6 -0.001109372 0.003591546 0.004872647 14 1 -0.002489314 -0.002150954 0.001191428 15 1 0.000309165 0.000543953 -0.000297532 16 6 -0.001373733 -0.003558321 0.000461105 17 1 0.000468802 -0.001036053 0.001184962 18 1 0.000473595 -0.000255090 -0.001067123 19 6 0.005338737 -0.002546643 -0.014328461 20 6 0.002600772 0.009209220 -0.012827554 21 8 -0.001398255 0.003345749 0.007191703 22 8 -0.000006676 -0.003629730 0.002689032 23 8 -0.000430568 -0.002034084 0.004262303 ------------------------------------------------------------------- Cartesian Forces: Max 0.014328461 RMS 0.003845870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007348638 RMS 0.001900448 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 6.65D-04 DEPred=-1.93D-03 R=-3.45D-01 Trust test=-3.45D-01 RLast= 5.80D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59027. Iteration 1 RMS(Cart)= 0.02240845 RMS(Int)= 0.00061097 Iteration 2 RMS(Cart)= 0.00058177 RMS(Int)= 0.00023808 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00023808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85671 -0.00735 -0.00160 0.00000 -0.00156 2.85515 R2 2.53032 0.00542 0.00264 0.00000 0.00271 2.53302 R3 2.07205 -0.00247 -0.00391 0.00000 -0.00391 2.06814 R4 2.90322 0.00275 0.00037 0.00000 0.00037 2.90359 R5 2.11813 -0.00190 -0.00174 0.00000 -0.00174 2.11639 R6 2.90318 0.00047 0.00033 0.00000 0.00035 2.90352 R7 2.85154 -0.00579 -0.00415 0.00000 -0.00413 2.84740 R8 2.89737 0.00569 0.00268 0.00000 0.00265 2.90002 R9 2.11715 -0.00112 -0.00148 0.00000 -0.00148 2.11567 R10 2.89171 0.00464 0.00620 0.00000 0.00618 2.89789 R11 2.07211 -0.00240 -0.00307 0.00000 -0.00307 2.06904 R12 2.11586 0.00032 0.00402 0.00000 0.00402 2.11988 R13 2.91840 0.00727 0.00655 0.00000 0.00655 2.92495 R14 2.85230 0.00269 -0.00054 0.00000 -0.00051 2.85179 R15 2.11418 0.00065 0.00405 0.00000 0.00405 2.11824 R16 2.85525 0.00276 0.00196 0.00000 0.00196 2.85721 R17 2.12914 -0.00309 -0.00108 0.00000 -0.00108 2.12805 R18 2.11636 -0.00034 0.00000 0.00000 0.00000 2.11636 R19 2.87175 0.00523 0.00411 0.00000 0.00409 2.87584 R20 2.11724 0.00065 -0.00089 0.00000 -0.00089 2.11635 R21 2.11678 -0.00088 0.00378 0.00000 0.00378 2.12056 R22 2.63739 0.00449 0.00213 0.00000 0.00211 2.63950 R23 2.30564 0.00120 -0.00084 0.00000 -0.00084 2.30479 R24 2.64030 0.00063 0.00125 0.00000 0.00120 2.64150 R25 2.30918 -0.00343 -0.00164 0.00000 -0.00164 2.30754 A1 1.99053 0.00137 -0.00320 0.00000 -0.00315 1.98738 A2 2.08894 -0.00116 -0.00406 0.00000 -0.00406 2.08488 A3 2.20345 -0.00020 0.00740 0.00000 0.00740 2.21086 A4 1.87069 -0.00161 -0.00799 0.00000 -0.00806 1.86263 A5 1.96090 0.00071 0.00805 0.00000 0.00811 1.96901 A6 1.89160 -0.00203 -0.01185 0.00000 -0.01190 1.87970 A7 1.93037 -0.00071 -0.00558 0.00000 -0.00559 1.92477 A8 1.87572 0.00418 0.01986 0.00000 0.01994 1.89566 A9 1.93142 -0.00042 -0.00207 0.00000 -0.00211 1.92930 A10 1.87039 -0.00145 0.00249 0.00000 0.00245 1.87284 A11 1.96875 0.00055 -0.00668 0.00000 -0.00664 1.96211 A12 1.89306 -0.00267 0.00033 0.00000 0.00031 1.89337 A13 1.93010 -0.00084 0.00190 0.00000 0.00188 1.93199 A14 1.87454 0.00401 -0.00232 0.00000 -0.00225 1.87229 A15 1.92371 0.00049 0.00435 0.00000 0.00432 1.92804 A16 1.99018 0.00075 0.00485 0.00000 0.00488 1.99506 A17 2.20201 0.00016 0.00424 0.00000 0.00425 2.20626 A18 2.09070 -0.00090 -0.00892 0.00000 -0.00891 2.08180 A19 1.93079 -0.00145 -0.01279 0.00000 -0.01281 1.91798 A20 1.90572 0.00033 0.00220 0.00000 0.00234 1.90806 A21 1.95617 0.00246 0.01168 0.00000 0.01165 1.96782 A22 1.93965 0.00121 -0.00023 0.00000 -0.00030 1.93935 A23 1.90858 -0.00128 -0.00047 0.00000 -0.00047 1.90811 A24 1.82051 -0.00118 0.00050 0.00000 0.00051 1.82102 A25 1.91691 -0.00197 -0.00358 0.00000 -0.00351 1.91340 A26 1.92111 -0.00016 0.00481 0.00000 0.00477 1.92588 A27 1.94543 0.00278 0.01190 0.00000 0.01194 1.95737 A28 1.94039 0.00110 0.00285 0.00000 0.00281 1.94320 A29 1.81082 0.00078 0.00099 0.00000 0.00096 1.81178 A30 1.92699 -0.00245 -0.01715 0.00000 -0.01715 1.90984 A31 1.89895 0.00128 0.00130 0.00000 0.00129 1.90024 A32 1.90909 -0.00002 0.00340 0.00000 0.00337 1.91246 A33 1.92206 -0.00115 -0.00437 0.00000 -0.00429 1.91777 A34 1.87978 -0.00068 -0.00568 0.00000 -0.00566 1.87412 A35 1.93061 -0.00041 0.00191 0.00000 0.00191 1.93252 A36 1.92263 0.00101 0.00346 0.00000 0.00342 1.92605 A37 1.91836 0.00064 0.00339 0.00000 0.00356 1.92192 A38 1.90350 0.00033 0.00876 0.00000 0.00876 1.91226 A39 1.91336 -0.00117 -0.01222 0.00000 -0.01224 1.90112 A40 1.92044 -0.00012 0.00827 0.00000 0.00832 1.92875 A41 1.92496 0.00061 -0.00480 0.00000 -0.00485 1.92010 A42 1.88276 -0.00033 -0.00375 0.00000 -0.00377 1.87900 A43 1.93866 -0.00057 -0.00233 0.00000 -0.00109 1.93757 A44 2.32579 -0.00053 0.00419 0.00000 0.00559 2.33139 A45 2.01090 0.00151 0.00178 0.00000 0.00319 2.01408 A46 1.94260 -0.00088 -0.00323 0.00000 -0.00239 1.94021 A47 2.31362 0.00187 0.00649 0.00000 0.00759 2.32120 A48 2.02285 -0.00071 -0.00217 0.00000 -0.00108 2.02177 A49 1.90603 0.00216 0.00652 0.00000 0.00623 1.91225 D1 -1.02664 -0.00145 -0.00413 0.00000 -0.00413 -1.03077 D2 3.13259 0.00009 0.00330 0.00000 0.00330 3.13589 D3 0.99296 0.00158 0.00901 0.00000 0.00902 1.00197 D4 2.09166 -0.00093 0.00691 0.00000 0.00692 2.09858 D5 -0.03230 0.00061 0.01433 0.00000 0.01435 -0.01795 D6 -2.17193 0.00210 0.02004 0.00000 0.02007 -2.15186 D7 0.00235 0.00000 -0.00161 0.00000 -0.00161 0.00075 D8 3.11763 0.00058 0.01119 0.00000 0.01114 3.12877 D9 -3.11415 -0.00055 -0.01346 0.00000 -0.01341 -3.12755 D10 0.00113 0.00004 -0.00066 0.00000 -0.00066 0.00047 D11 -1.16562 -0.00024 0.02701 0.00000 0.02704 -1.13858 D12 0.97431 0.00055 0.01992 0.00000 0.01990 0.99422 D13 2.98248 0.00071 0.02877 0.00000 0.02876 3.01124 D14 0.97738 -0.00085 0.02844 0.00000 0.02845 1.00583 D15 3.11731 -0.00006 0.02135 0.00000 0.02131 3.13863 D16 -1.15770 0.00011 0.03020 0.00000 0.03017 -1.12753 D17 3.08744 0.00084 0.03508 0.00000 0.03507 3.12251 D18 -1.05581 0.00162 0.02799 0.00000 0.02793 -1.02788 D19 0.95236 0.00179 0.03684 0.00000 0.03679 0.98915 D20 -0.95244 -0.00036 -0.02407 0.00000 -0.02405 -0.97650 D21 -3.05920 -0.00082 -0.04217 0.00000 -0.04218 -3.10138 D22 1.16616 0.00005 -0.03560 0.00000 -0.03561 1.13055 D23 1.06389 -0.00111 -0.02943 0.00000 -0.02935 1.03453 D24 -1.04287 -0.00157 -0.04753 0.00000 -0.04748 -1.09035 D25 -3.10070 -0.00070 -0.04095 0.00000 -0.04091 3.14158 D26 -3.10989 0.00039 -0.02489 0.00000 -0.02486 -3.13475 D27 1.06653 -0.00007 -0.04299 0.00000 -0.04298 1.02355 D28 -0.99130 0.00081 -0.03641 0.00000 -0.03641 -1.02771 D29 1.01981 0.00147 -0.00017 0.00000 -0.00015 1.01966 D30 -2.09730 0.00090 -0.01212 0.00000 -0.01211 -2.10941 D31 -3.13508 -0.00023 -0.00027 0.00000 -0.00027 -3.13534 D32 0.03100 -0.00079 -0.01221 0.00000 -0.01223 0.01877 D33 -0.99900 -0.00113 0.00108 0.00000 0.00105 -0.99795 D34 2.16708 -0.00169 -0.01087 0.00000 -0.01091 2.15616 D35 -0.97404 0.00019 0.01796 0.00000 0.01800 -0.95604 D36 1.16791 0.00015 0.02233 0.00000 0.02235 1.19026 D37 -2.97095 -0.00118 0.01203 0.00000 0.01204 -2.95891 D38 -3.12635 0.00096 0.02340 0.00000 0.02343 -3.10292 D39 -0.98440 0.00092 0.02778 0.00000 0.02778 -0.95662 D40 1.15992 -0.00040 0.01748 0.00000 0.01748 1.17739 D41 1.05705 -0.00163 0.01843 0.00000 0.01846 1.07551 D42 -3.08419 -0.00167 0.02280 0.00000 0.02282 -3.06138 D43 -0.93987 -0.00300 0.01250 0.00000 0.01251 -0.92736 D44 3.07447 0.00010 -0.01754 0.00000 -0.01755 3.05692 D45 -1.15957 0.00000 -0.02169 0.00000 -0.02171 -1.18128 D46 0.95575 0.00051 -0.01800 0.00000 -0.01805 0.93771 D47 1.05836 0.00106 -0.01941 0.00000 -0.01940 1.03895 D48 3.10751 0.00096 -0.02356 0.00000 -0.02357 3.08394 D49 -1.06035 0.00147 -0.01987 0.00000 -0.01990 -1.08026 D50 -1.04547 -0.00067 -0.02283 0.00000 -0.02283 -1.06830 D51 1.00367 -0.00077 -0.02698 0.00000 -0.02699 0.97668 D52 3.11900 -0.00026 -0.02329 0.00000 -0.02333 3.09567 D53 -0.00029 -0.00038 -0.02418 0.00000 -0.02420 -0.02449 D54 -2.13080 0.00044 -0.02971 0.00000 -0.02971 -2.16052 D55 2.08115 0.00234 -0.01147 0.00000 -0.01142 2.06973 D56 2.13433 -0.00118 -0.03889 0.00000 -0.03890 2.09543 D57 0.00382 -0.00037 -0.04442 0.00000 -0.04441 -0.04059 D58 -2.06742 0.00153 -0.02618 0.00000 -0.02612 -2.09354 D59 -2.09414 -0.00277 -0.03928 0.00000 -0.03931 -2.13345 D60 2.05853 -0.00196 -0.04481 0.00000 -0.04482 2.01371 D61 -0.01270 -0.00006 -0.02657 0.00000 -0.02653 -0.03923 D62 -2.11074 0.00077 0.05085 0.00000 0.05089 -2.05984 D63 1.17526 -0.00304 -0.07386 0.00000 -0.07384 1.10143 D64 2.02478 0.00184 0.05960 0.00000 0.05966 2.08444 D65 -0.97240 -0.00197 -0.06510 0.00000 -0.06507 -1.03748 D66 -0.05118 0.00170 0.05982 0.00000 0.05996 0.00878 D67 -3.04837 -0.00211 -0.06488 0.00000 -0.06477 -3.11314 D68 2.13519 -0.00206 -0.01151 0.00000 -0.01153 2.12366 D69 -1.11042 0.00129 0.09582 0.00000 0.09573 -1.01468 D70 0.07339 -0.00153 -0.01375 0.00000 -0.01383 0.05957 D71 3.11097 0.00182 0.09358 0.00000 0.09344 -3.07878 D72 -2.00704 -0.00207 -0.00941 0.00000 -0.00937 -2.01641 D73 1.03054 0.00128 0.09792 0.00000 0.09789 1.12843 D74 -0.00012 -0.00036 0.02626 0.00000 0.02628 0.02616 D75 2.09640 0.00038 0.04480 0.00000 0.04482 2.14122 D76 -2.11176 0.00028 0.04230 0.00000 0.04232 -2.06944 D77 -2.09984 -0.00094 0.02625 0.00000 0.02624 -2.07360 D78 -0.00332 -0.00020 0.04479 0.00000 0.04478 0.04145 D79 2.07170 -0.00029 0.04229 0.00000 0.04228 2.11398 D80 2.10710 -0.00048 0.02989 0.00000 0.02990 2.13699 D81 -2.07957 0.00027 0.04843 0.00000 0.04843 -2.03114 D82 -0.00454 0.00017 0.04593 0.00000 0.04593 0.04139 D83 0.09986 -0.00256 -0.07085 0.00000 -0.07088 0.02898 D84 3.12535 0.00036 0.02927 0.00000 0.02945 -3.12839 D85 -0.10912 0.00257 0.05236 0.00000 0.05241 -0.05671 D86 3.11759 -0.00035 -0.03504 0.00000 -0.03535 3.08224 Item Value Threshold Converged? Maximum Force 0.007349 0.000450 NO RMS Force 0.001900 0.000300 NO Maximum Displacement 0.138853 0.001800 NO RMS Displacement 0.022440 0.001200 NO Predicted change in Energy=-6.175097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093721 0.568429 -0.465087 2 6 0 -0.612103 0.463164 -0.188533 3 6 0 -1.496093 2.877418 -0.261777 4 6 0 -2.550444 1.828100 -0.501903 5 1 0 -2.677712 -0.343474 -0.623604 6 1 0 -3.581769 2.140010 -0.696494 7 6 0 0.102563 1.235464 -1.308209 8 1 0 -0.069363 0.726324 -2.292912 9 6 0 -0.415986 2.693564 -1.336317 10 1 0 -0.821065 2.962984 -2.346165 11 1 0 -1.912534 3.916177 -0.293065 12 1 0 -0.250616 -0.596335 -0.155863 13 6 0 -0.838526 2.603981 1.096327 14 1 0 0.010163 3.329514 1.242855 15 1 0 -1.579855 2.786463 1.915701 16 6 0 -0.335097 1.168759 1.147944 17 1 0 0.763659 1.145861 1.363446 18 1 0 -0.854913 0.608751 1.969779 19 6 0 1.586305 1.371079 -1.068405 20 6 0 0.817370 3.520706 -1.052208 21 8 0 1.953771 2.713336 -0.949002 22 8 0 0.999642 4.718312 -0.898623 23 8 0 2.500327 0.568528 -0.978928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510879 0.000000 3 C 2.393726 2.572046 0.000000 4 C 1.340419 2.391321 1.506780 0.000000 5 H 1.094413 2.259799 3.449824 2.178702 0.000000 6 H 2.176626 3.448006 2.254506 1.094889 2.643921 7 C 2.445292 1.536512 2.519272 2.835453 3.269810 8 H 2.732014 2.189117 3.284551 3.252291 3.276361 9 C 2.844299 2.516059 1.534623 2.449732 3.853176 10 H 3.300303 3.308797 2.192637 2.771284 4.164975 11 H 3.357057 3.691252 1.119563 2.193309 4.340435 12 H 2.202120 1.119946 3.691801 3.359590 2.484656 13 C 2.856047 2.507036 1.533496 2.467184 3.876630 14 H 3.868718 3.263747 2.176491 3.443128 4.919266 15 H 3.294220 3.280558 2.180986 2.775844 4.177303 16 C 2.460696 1.536479 2.500947 2.839804 3.303494 17 H 3.441160 2.183446 3.278128 3.863711 4.243763 18 H 2.732187 2.176801 3.246198 3.235869 3.309829 19 C 3.814555 2.536037 3.524327 4.200297 4.617292 20 C 4.187493 3.483947 2.527986 3.809190 5.227924 21 O 4.606190 3.496469 3.521471 4.612103 5.558831 22 O 5.194071 4.605240 3.165937 4.594978 6.262607 23 O 4.622695 3.212950 4.670830 5.227272 5.269734 6 7 8 9 10 6 H 0.000000 7 C 3.842746 0.000000 8 H 4.109021 1.121795 0.000000 9 C 3.276885 1.547817 2.214782 0.000000 10 H 3.319667 2.216927 2.360200 1.120922 0.000000 11 H 2.470601 3.503905 4.191877 2.196090 2.512986 12 H 4.344703 2.192744 2.519774 3.499180 4.218007 13 C 3.309813 2.922376 3.950209 2.470693 3.461205 14 H 4.251820 3.301743 4.391420 2.690383 3.702208 15 H 3.353971 3.953444 4.923229 3.455263 4.332484 16 C 3.858258 2.495733 3.479347 2.916012 3.957802 17 H 4.910645 2.753692 3.773446 3.328013 4.424308 18 H 4.109684 3.471993 4.336064 3.933113 4.916394 19 C 5.238183 1.509102 2.157861 2.414522 3.156305 20 C 4.624422 2.408073 3.183428 1.511969 2.160983 21 O 5.570877 2.395852 3.138054 2.401282 3.116745 22 O 5.260972 3.619771 4.361512 2.509021 2.914023 23 O 6.288181 2.510479 2.890461 3.626071 4.316758 11 12 13 14 15 11 H 0.000000 12 H 4.810775 0.000000 13 C 2.192205 3.486494 0.000000 14 H 2.529820 4.175728 1.126118 0.000000 15 H 2.503113 4.183488 1.119929 1.809913 0.000000 16 C 3.480390 2.196044 1.521830 2.190222 2.180788 17 H 4.192933 2.524342 2.182765 2.313145 2.913523 18 H 4.144646 2.517094 2.178102 2.946069 2.295842 19 C 4.395515 2.842135 3.476481 3.414910 4.575234 20 C 2.860957 4.346729 2.863316 2.440379 3.885137 21 O 4.101877 4.054913 3.462983 2.993580 4.549548 22 O 3.080729 5.510020 3.439344 2.737473 4.278582 23 O 5.581264 3.098715 4.426928 4.331313 5.472294 16 17 18 19 20 16 C 0.000000 17 H 1.119925 0.000000 18 H 1.122155 1.809946 0.000000 19 C 2.940225 2.577086 3.971304 0.000000 20 C 3.420600 3.387943 4.517568 2.283072 0.000000 21 O 3.467249 3.036571 4.564786 1.396762 1.397821 22 O 4.309210 4.234980 5.343744 3.402495 1.221095 23 O 3.594926 2.972549 4.467005 1.219644 3.398980 21 22 23 21 O 0.000000 22 O 2.220998 0.000000 23 O 2.213554 4.413527 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 -2.341363 -0.753098 -0.601696 2 6 0 -1.085676 -1.306197 0.030829 3 6 0 -1.156138 1.262141 -0.087909 4 6 0 -2.374355 0.585594 -0.661162 5 1 0 -3.108268 -1.442733 -0.967757 6 1 0 -3.176547 1.197651 -1.086202 7 6 0 0.094243 -0.800955 -0.813795 8 1 0 0.042258 -1.241359 -1.844215 9 6 0 0.061539 0.745633 -0.866080 10 1 0 0.034875 1.117508 -1.923182 11 1 0 -1.219637 2.378293 -0.147873 12 1 0 -1.079167 -2.425181 0.076782 13 6 0 -0.990208 0.811941 1.368592 14 1 0 -0.032965 1.242769 1.776284 15 1 0 -1.830579 1.220741 1.985762 16 6 0 -0.970700 -0.708020 1.441408 17 1 0 -0.025733 -1.065609 1.924522 18 1 0 -1.830351 -1.073799 2.063049 19 6 0 1.433496 -1.125826 -0.198776 20 6 0 1.366096 1.156140 -0.221358 21 8 0 2.140572 0.039517 0.106122 22 8 0 1.851046 2.241067 0.059409 23 8 0 2.008946 -2.169634 0.059782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994043 0.9106905 0.6791634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0611090046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005293 -0.000793 0.002502 Ang= -0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007670 0.001043 -0.003314 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159286398508 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9966 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 0.006961039 -0.004251345 -0.000125540 2 6 -0.002292017 -0.001836070 0.000808686 3 6 -0.002559253 0.001205602 0.000674298 4 6 0.000352690 0.006038677 -0.000951585 5 1 0.000252831 0.001095174 0.001007123 6 1 0.000815678 -0.000635774 0.001030543 7 6 -0.002455019 -0.002304003 -0.000422650 8 1 0.000508196 -0.000129477 0.000756533 9 6 0.000335672 0.000621065 -0.001705174 10 1 0.000143585 0.000201126 0.000626765 11 1 0.000240352 -0.000718624 -0.000790639 12 1 -0.001076487 0.000979596 -0.000387869 13 6 -0.000969476 0.002261405 0.002677427 14 1 -0.002140314 -0.002145617 0.000885821 15 1 0.000116805 -0.000040337 -0.000727244 16 6 -0.001616404 -0.002919233 0.000890250 17 1 0.000260033 -0.000222069 -0.000242982 18 1 0.001103861 0.000311154 -0.001226210 19 6 0.000990088 -0.000588008 -0.000922307 20 6 0.000347812 0.003973967 -0.001079328 21 8 0.000157871 0.002639193 0.000593086 22 8 0.000448350 -0.002029993 -0.001380146 23 8 0.000074105 -0.001506409 0.000011144 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961039 RMS 0.001784121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005704603 RMS 0.001096203 Search for a local minimum. Step number 9 out of a maximum of 138 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 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00470 0.00624 0.00651 0.01207 Eigenvalues --- 0.01419 0.01480 0.02081 0.02680 0.03047 Eigenvalues --- 0.03305 0.03658 0.04286 0.04540 0.04801 Eigenvalues --- 0.05006 0.05068 0.05123 0.05277 0.05637 Eigenvalues --- 0.05979 0.06776 0.07601 0.07818 0.07919 Eigenvalues --- 0.08003 0.08806 0.09240 0.09709 0.10498 Eigenvalues --- 0.13384 0.15201 0.16000 0.16173 0.19156 Eigenvalues --- 0.21730 0.23954 0.24768 0.25008 0.25775 Eigenvalues --- 0.26262 0.27211 0.28226 0.28857 0.29434 Eigenvalues --- 0.29488 0.31298 0.34655 0.36462 0.36788 Eigenvalues --- 0.37173 0.37227 0.37230 0.37230 0.37232 Eigenvalues --- 0.37256 0.37341 0.37434 0.43346 0.46131 Eigenvalues --- 0.64706 0.83544 1.12882 RFO step: Lambda=-6.73917139D-04 EMin= 4.40538710D-03 Quartic linear search produced a step of -0.00082. Iteration 1 RMS(Cart)= 0.01112993 RMS(Int)= 0.00009338 Iteration 2 RMS(Cart)= 0.00010840 RMS(Int)= 0.00003230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 -0.00570 0.00000 -0.01830 -0.01829 2.83686 R2 2.53302 0.00345 0.00000 0.00871 0.00873 2.54176 R3 2.06814 -0.00119 0.00000 -0.00155 -0.00156 2.06659 R4 2.90359 0.00087 0.00000 -0.00233 -0.00232 2.90127 R5 2.11639 -0.00129 0.00000 -0.00274 -0.00274 2.11365 R6 2.90352 -0.00073 0.00000 -0.00421 -0.00421 2.89931 R7 2.84740 -0.00353 0.00000 -0.01066 -0.01065 2.83675 R8 2.90002 0.00285 0.00000 -0.00203 -0.00204 2.89798 R9 2.11567 -0.00073 0.00000 -0.00150 -0.00150 2.11417 R10 2.89789 0.00201 0.00000 -0.00003 -0.00004 2.89785 R11 2.06904 -0.00113 0.00000 -0.00137 -0.00137 2.06767 R12 2.11988 -0.00068 0.00000 -0.00263 -0.00263 2.11725 R13 2.92495 0.00302 0.00000 0.00049 0.00049 2.92544 R14 2.85179 0.00119 0.00000 0.00250 0.00250 2.85428 R15 2.11824 -0.00057 0.00000 -0.00270 -0.00270 2.11554 R16 2.85721 0.00131 0.00000 -0.00325 -0.00325 2.85396 R17 2.12805 -0.00288 0.00000 -0.00288 -0.00288 2.12517 R18 2.11636 -0.00062 0.00000 -0.00214 -0.00214 2.11422 R19 2.87584 0.00277 0.00000 0.00780 0.00779 2.88363 R20 2.11635 0.00021 0.00000 0.00046 0.00046 2.11681 R21 2.12056 -0.00156 0.00000 -0.00535 -0.00534 2.11522 R22 2.63950 0.00258 0.00000 0.00632 0.00632 2.64582 R23 2.30479 0.00105 0.00000 0.00181 0.00181 2.30660 R24 2.64150 -0.00004 0.00000 0.00078 0.00078 2.64227 R25 2.30754 -0.00210 0.00000 -0.00374 -0.00374 2.30380 A1 1.98738 0.00094 0.00000 0.00654 0.00656 1.99393 A2 2.08488 -0.00020 0.00000 0.00324 0.00316 2.08804 A3 2.21086 -0.00074 0.00000 -0.00958 -0.00965 2.20121 A4 1.86263 -0.00111 0.00000 -0.00325 -0.00327 1.85937 A5 1.96901 0.00026 0.00000 -0.00517 -0.00516 1.96385 A6 1.87970 -0.00110 -0.00001 -0.00277 -0.00278 1.87692 A7 1.92477 -0.00020 0.00000 0.00412 0.00410 1.92887 A8 1.89566 0.00237 0.00001 -0.00092 -0.00094 1.89472 A9 1.92930 -0.00017 0.00000 0.00759 0.00758 1.93689 A10 1.87284 -0.00108 0.00000 -0.00664 -0.00661 1.86624 A11 1.96211 0.00054 0.00000 0.00368 0.00367 1.96578 A12 1.89337 -0.00187 0.00000 -0.01093 -0.01090 1.88248 A13 1.93199 -0.00051 0.00000 -0.00285 -0.00288 1.92910 A14 1.87229 0.00249 0.00000 0.00874 0.00865 1.88095 A15 1.92804 0.00047 0.00000 0.00773 0.00774 1.93578 A16 1.99506 0.00026 0.00000 0.00036 0.00032 1.99537 A17 2.20626 -0.00043 0.00000 -0.00624 -0.00636 2.19989 A18 2.08180 0.00018 -0.00001 0.00619 0.00605 2.08784 A19 1.91798 -0.00091 -0.00001 0.00159 0.00159 1.91957 A20 1.90806 0.00065 0.00000 0.00285 0.00284 1.91089 A21 1.96782 0.00106 0.00001 -0.00007 -0.00007 1.96776 A22 1.93935 0.00054 0.00000 0.00196 0.00196 1.94131 A23 1.90811 -0.00041 0.00000 -0.00458 -0.00459 1.90352 A24 1.82102 -0.00089 0.00000 -0.00184 -0.00184 1.81918 A25 1.91340 -0.00119 0.00000 0.00297 0.00294 1.91634 A26 1.92588 0.00000 0.00000 -0.00565 -0.00565 1.92024 A27 1.95737 0.00150 0.00001 -0.00112 -0.00111 1.95626 A28 1.94320 0.00046 0.00000 -0.00133 -0.00130 1.94190 A29 1.81178 0.00051 0.00000 0.00360 0.00358 1.81536 A30 1.90984 -0.00123 -0.00001 0.00209 0.00206 1.91190 A31 1.90024 0.00077 0.00000 0.00099 0.00100 1.90124 A32 1.91246 0.00000 0.00000 -0.00448 -0.00444 1.90802 A33 1.91777 -0.00055 0.00000 0.00252 0.00244 1.92021 A34 1.87412 -0.00027 0.00000 0.00184 0.00183 1.87595 A35 1.93252 -0.00060 0.00000 -0.00082 -0.00078 1.93175 A36 1.92605 0.00066 0.00000 -0.00014 -0.00014 1.92591 A37 1.92192 0.00041 0.00000 0.00092 0.00083 1.92275 A38 1.91226 0.00006 0.00000 -0.00571 -0.00566 1.90660 A39 1.90112 -0.00075 -0.00001 0.00178 0.00177 1.90289 A40 1.92875 -0.00023 0.00000 -0.00102 -0.00100 1.92775 A41 1.92010 0.00050 0.00000 0.00503 0.00504 1.92515 A42 1.87900 -0.00001 0.00000 -0.00104 -0.00105 1.87795 A43 1.93757 0.00018 0.00000 -0.00065 -0.00065 1.93692 A44 2.33139 -0.00134 0.00000 -0.00416 -0.00416 2.32723 A45 2.01408 0.00115 0.00000 0.00485 0.00485 2.01893 A46 1.94021 -0.00011 0.00000 -0.00013 -0.00013 1.94007 A47 2.32120 0.00073 0.00000 -0.00137 -0.00138 2.31983 A48 2.02177 -0.00062 0.00000 0.00152 0.00151 2.02328 A49 1.91225 0.00032 0.00000 -0.00056 -0.00056 1.91169 D1 -1.03077 -0.00071 0.00000 0.00718 0.00716 -1.02362 D2 3.13589 0.00013 0.00000 0.00740 0.00738 -3.13992 D3 1.00197 0.00094 0.00001 0.00309 0.00307 1.00504 D4 2.09858 -0.00039 0.00000 0.02332 0.02334 2.12192 D5 -0.01795 0.00045 0.00001 0.02354 0.02356 0.00561 D6 -2.15186 0.00126 0.00001 0.01923 0.01925 -2.13261 D7 0.00075 0.00006 0.00000 -0.00633 -0.00636 -0.00562 D8 3.12877 0.00040 0.00001 0.02077 0.02061 -3.13380 D9 -3.12755 -0.00030 -0.00001 -0.02398 -0.02390 3.13173 D10 0.00047 0.00005 0.00000 0.00312 0.00308 0.00355 D11 -1.13858 -0.00013 0.00002 -0.01044 -0.01041 -1.14899 D12 0.99422 0.00038 0.00001 -0.00513 -0.00510 0.98912 D13 3.01124 0.00032 0.00002 -0.00564 -0.00561 3.00563 D14 1.00583 -0.00063 0.00002 -0.01636 -0.01635 0.98947 D15 3.13863 -0.00012 0.00001 -0.01106 -0.01104 3.12759 D16 -1.12753 -0.00018 0.00002 -0.01157 -0.01155 -1.13909 D17 3.12251 0.00055 0.00002 -0.00505 -0.00503 3.11748 D18 -1.02788 0.00106 0.00002 0.00025 0.00029 -1.02759 D19 0.98915 0.00100 0.00002 -0.00026 -0.00023 0.98892 D20 -0.97650 -0.00021 -0.00001 0.01516 0.01515 -0.96135 D21 -3.10138 -0.00022 -0.00002 0.01955 0.01953 -3.08185 D22 1.13055 0.00019 -0.00002 0.02303 0.02300 1.15355 D23 1.03453 -0.00086 -0.00002 0.00943 0.00940 1.04394 D24 -1.09035 -0.00088 -0.00003 0.01382 0.01378 -1.07657 D25 3.14158 -0.00047 -0.00002 0.01730 0.01726 -3.12435 D26 -3.13475 0.00030 -0.00001 0.01862 0.01861 -3.11614 D27 1.02355 0.00029 -0.00002 0.02301 0.02299 1.04654 D28 -1.02771 0.00070 -0.00002 0.02649 0.02647 -1.00124 D29 1.01966 0.00076 0.00000 0.00261 0.00263 1.02229 D30 -2.10941 0.00045 -0.00001 -0.02229 -0.02236 -2.13177 D31 -3.13534 -0.00028 0.00000 -0.00317 -0.00318 -3.13852 D32 0.01877 -0.00059 -0.00001 -0.02807 -0.02816 -0.00940 D33 -0.99795 -0.00064 0.00000 0.00137 0.00137 -0.99658 D34 2.15616 -0.00095 -0.00001 -0.02353 -0.02361 2.13255 D35 -0.95604 0.00011 0.00001 0.00052 0.00051 -0.95554 D36 1.19026 -0.00011 0.00001 -0.00291 -0.00291 1.18735 D37 -2.95891 -0.00065 0.00001 -0.00506 -0.00505 -2.96396 D38 -3.10292 0.00047 0.00001 0.00207 0.00203 -3.10089 D39 -0.95662 0.00025 0.00002 -0.00136 -0.00138 -0.95801 D40 1.17739 -0.00030 0.00001 -0.00351 -0.00353 1.17387 D41 1.07551 -0.00136 0.00001 -0.01112 -0.01116 1.06435 D42 -3.06138 -0.00158 0.00001 -0.01456 -0.01457 -3.07595 D43 -0.92736 -0.00212 0.00001 -0.01670 -0.01671 -0.94407 D44 3.05692 -0.00017 -0.00001 0.01505 0.01502 3.07194 D45 -1.18128 -0.00006 -0.00001 0.01530 0.01528 -1.16600 D46 0.93771 0.00042 -0.00001 0.01386 0.01382 0.95152 D47 1.03895 0.00075 -0.00001 0.02380 0.02380 1.06275 D48 3.08394 0.00086 -0.00001 0.02404 0.02406 3.10800 D49 -1.08026 0.00133 -0.00001 0.02260 0.02260 -1.05766 D50 -1.06830 -0.00045 -0.00001 0.01734 0.01728 -1.05102 D51 0.97668 -0.00033 -0.00002 0.01759 0.01754 0.99422 D52 3.09567 0.00014 -0.00001 0.01615 0.01608 3.11175 D53 -0.02449 -0.00010 -0.00001 0.00173 0.00169 -0.02280 D54 -2.16052 0.00041 -0.00002 0.00773 0.00768 -2.15283 D55 2.06973 0.00135 -0.00001 0.00386 0.00384 2.07356 D56 2.09543 -0.00046 -0.00002 0.00689 0.00686 2.10230 D57 -0.04059 0.00005 -0.00003 0.01289 0.01286 -0.02774 D58 -2.09354 0.00099 -0.00001 0.00902 0.00901 -2.08453 D59 -2.13345 -0.00118 -0.00002 0.00140 0.00137 -2.13208 D60 2.01371 -0.00067 -0.00003 0.00740 0.00736 2.02107 D61 -0.03923 0.00027 -0.00002 0.00353 0.00351 -0.03572 D62 -2.05984 -0.00095 0.00003 -0.00223 -0.00217 -2.06201 D63 1.10143 -0.00064 -0.00004 -0.00485 -0.00488 1.09655 D64 2.08444 -0.00021 0.00003 -0.00090 -0.00086 2.08358 D65 -1.03748 0.00010 -0.00004 -0.00353 -0.00356 -1.04104 D66 0.00878 -0.00016 0.00003 0.00003 0.00007 0.00884 D67 -3.11314 0.00015 -0.00004 -0.00260 -0.00264 -3.11578 D68 2.12366 -0.00065 -0.00001 -0.00109 -0.00113 2.12253 D69 -1.01468 -0.00077 0.00005 -0.00813 -0.00809 -1.02278 D70 0.05957 -0.00029 -0.00001 -0.00620 -0.00620 0.05336 D71 -3.07878 -0.00041 0.00005 -0.01324 -0.01317 -3.09195 D72 -2.01641 -0.00051 -0.00001 -0.00759 -0.00762 -2.02403 D73 1.12843 -0.00063 0.00006 -0.01463 -0.01459 1.11384 D74 0.02616 -0.00048 0.00001 -0.02065 -0.02066 0.00550 D75 2.14122 -0.00029 0.00003 -0.02786 -0.02785 2.11337 D76 -2.06944 -0.00014 0.00002 -0.02662 -0.02661 -2.09605 D77 -2.07360 -0.00071 0.00001 -0.02301 -0.02300 -2.09660 D78 0.04145 -0.00052 0.00003 -0.03021 -0.03019 0.01126 D79 2.11398 -0.00036 0.00002 -0.02898 -0.02895 2.08503 D80 2.13699 -0.00041 0.00002 -0.02469 -0.02470 2.11230 D81 -2.03114 -0.00022 0.00003 -0.03190 -0.03189 -2.06302 D82 0.04139 -0.00007 0.00003 -0.03066 -0.03064 0.01075 D83 0.02898 -0.00002 -0.00004 -0.00411 -0.00414 0.02484 D84 -3.12839 -0.00030 0.00002 -0.00210 -0.00205 -3.13044 D85 -0.05671 0.00021 0.00003 0.00665 0.00666 -0.05005 D86 3.08224 0.00031 -0.00002 0.01236 0.01233 3.09457 Item Value Threshold Converged? Maximum Force 0.005705 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.052019 0.001800 NO RMS Displacement 0.011129 0.001200 NO Predicted change in Energy=-3.448289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082749 0.574820 -0.463816 2 6 0 -0.611247 0.460976 -0.189367 3 6 0 -1.491596 2.884857 -0.263010 4 6 0 -2.540527 1.838858 -0.506051 5 1 0 -2.678305 -0.331521 -0.604522 6 1 0 -3.576380 2.142841 -0.684370 7 6 0 0.102774 1.234277 -1.307079 8 1 0 -0.063467 0.725379 -2.291299 9 6 0 -0.413133 2.693568 -1.336364 10 1 0 -0.823471 2.958964 -2.343565 11 1 0 -1.903279 3.924421 -0.301365 12 1 0 -0.261437 -0.601063 -0.162227 13 6 0 -0.850496 2.599997 1.100586 14 1 0 -0.011316 3.329513 1.268789 15 1 0 -1.607382 2.766453 1.907505 16 6 0 -0.334043 1.164801 1.145442 17 1 0 0.767574 1.151385 1.348017 18 1 0 -0.836476 0.596788 1.968737 19 6 0 1.587719 1.370165 -1.066562 20 6 0 0.818289 3.522434 -1.058094 21 8 0 1.955200 2.715976 -0.948051 22 8 0 0.999014 4.720154 -0.920078 23 8 0 2.498740 0.563073 -0.974301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501201 0.000000 3 C 2.392917 2.579852 0.000000 4 C 1.345041 2.391855 1.501145 0.000000 5 H 1.093590 2.252362 3.445285 2.176976 0.000000 6 H 2.176755 3.444664 2.252655 1.094164 2.633511 7 C 2.433617 1.535285 2.521212 2.827403 3.267983 8 H 2.727611 2.188170 3.288898 3.250042 3.286279 9 C 2.835145 2.517800 1.533546 2.438391 3.849384 10 H 3.286850 3.305382 2.186457 2.753067 4.158361 11 H 3.358336 3.698289 1.118771 2.190331 4.336543 12 H 2.188798 1.118494 3.697983 3.356439 2.471746 13 C 2.840271 2.509308 1.533476 2.452920 3.852541 14 H 3.857601 3.273322 2.176088 3.430600 4.901560 15 H 3.263800 3.271755 2.176824 2.748898 4.129721 16 C 2.448625 1.534251 2.506443 2.837314 3.285867 17 H 3.426297 2.177467 3.271725 3.854053 4.229126 18 H 2.733312 2.174071 3.262688 3.251323 3.297841 19 C 3.803711 2.536049 3.524510 4.192405 4.616078 20 C 4.178231 3.488664 2.524724 3.797475 5.223491 21 O 4.596093 3.499611 3.518268 4.601767 5.556493 22 O 5.185483 4.611667 3.162783 4.582754 6.256330 23 O 4.609857 3.209137 4.671124 5.219300 5.266767 6 7 8 9 10 6 H 0.000000 7 C 3.840499 0.000000 8 H 4.114848 1.120403 0.000000 9 C 3.276359 1.548079 2.215386 0.000000 10 H 3.316247 2.215125 2.359924 1.119493 0.000000 11 H 2.473860 3.503225 4.192685 2.192431 2.503731 12 H 4.334799 2.193584 2.516264 3.500885 4.212827 13 C 3.290213 2.927587 3.954552 2.477653 3.462912 14 H 4.234702 3.322367 4.411174 2.711588 3.721022 15 H 3.314161 3.950411 4.917276 3.457489 4.327028 16 C 3.849353 2.492087 3.475268 2.915947 3.953698 17 H 4.897297 2.738315 3.757224 3.313352 4.407556 18 H 4.115377 3.466923 4.331511 3.936928 4.916909 19 C 5.235553 1.510422 2.154564 2.414042 3.157350 20 C 4.621262 2.410314 3.181478 1.510250 2.159933 21 O 5.567440 2.399128 3.137166 2.400061 3.118897 22 O 5.256647 3.619993 4.355151 2.504896 2.906812 23 O 6.283853 2.510360 2.885435 3.626169 4.318827 11 12 13 14 15 11 H 0.000000 12 H 4.816119 0.000000 13 C 2.197253 3.491198 0.000000 14 H 2.529590 4.190440 1.124592 0.000000 15 H 2.511484 4.175586 1.118796 1.808983 0.000000 16 C 3.488733 2.198532 1.525950 2.192109 2.183442 17 H 4.188514 2.531951 2.185829 2.314560 2.926070 18 H 4.167082 2.511279 2.183284 2.939150 2.303365 19 C 4.392814 2.850077 3.486245 3.442357 4.582943 20 C 2.853272 4.355641 2.880213 2.477871 3.905145 21 O 4.094680 4.066171 3.475959 3.026217 4.566042 22 O 3.072345 5.520726 3.463933 2.783126 4.313406 23 O 5.579361 3.103748 4.435267 4.357180 5.479044 16 17 18 19 20 16 C 0.000000 17 H 1.120168 0.000000 18 H 1.119327 1.807166 0.000000 19 C 2.937398 2.559433 3.960793 0.000000 20 C 3.426641 3.378433 4.523202 2.285684 0.000000 21 O 3.468355 3.021643 4.559832 1.400105 1.398231 22 O 4.322493 4.234847 5.358771 3.404476 1.219116 23 O 3.588878 2.955707 4.448177 1.220602 3.404225 21 22 23 21 O 0.000000 22 O 2.220766 0.000000 23 O 2.220612 4.419665 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 -2.329108 -0.747157 -0.608864 2 6 0 -1.086878 -1.309091 0.019388 3 6 0 -1.150815 1.267953 -0.082547 4 6 0 -2.360224 0.596336 -0.665381 5 1 0 -3.108335 -1.425666 -0.967150 6 1 0 -3.171805 1.204847 -1.075557 7 6 0 0.095142 -0.797453 -0.816170 8 1 0 0.051962 -1.233056 -1.847522 9 6 0 0.065586 0.749738 -0.859455 10 1 0 0.035874 1.125893 -1.913443 11 1 0 -1.207715 2.383723 -0.141434 12 1 0 -1.090435 -2.427160 0.050011 13 6 0 -1.009920 0.803078 1.371959 14 1 0 -0.067428 1.238245 1.804447 15 1 0 -1.868226 1.197561 1.971456 16 6 0 -0.976803 -0.721319 1.432304 17 1 0 -0.024623 -1.073710 1.905541 18 1 0 -1.825440 -1.103932 2.053846 19 6 0 1.433251 -1.126117 -0.197446 20 6 0 1.368130 1.158582 -0.213639 21 8 0 2.140470 0.040749 0.116496 22 8 0 1.854752 2.242336 0.060080 23 8 0 2.003029 -2.174841 0.058288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972388 0.9127932 0.6792372 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1094626482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002224 0.001639 0.000327 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159625678313 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9966 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 -0.002882245 0.000778043 -0.000959330 2 6 0.000629341 -0.001072910 0.000230802 3 6 -0.000892828 0.000943019 0.000611815 4 6 -0.001930133 -0.001976535 0.000098165 5 1 -0.000078138 0.000327468 0.000190884 6 1 0.000524874 -0.000303829 0.000139926 7 6 0.000925605 -0.000762633 -0.000641723 8 1 -0.000012118 -0.000408270 -0.000056510 9 6 0.000811241 0.000165639 -0.001056233 10 1 0.000098159 0.000494697 -0.000550997 11 1 0.000189717 -0.000204044 -0.000091099 12 1 0.000304838 0.000221340 0.000017283 13 6 0.000829631 0.000627960 0.002415708 14 1 -0.001387711 -0.001846579 0.000620310 15 1 -0.000134811 -0.000082741 0.000015925 16 6 0.000057878 0.000407992 0.001168664 17 1 0.000328633 0.000180503 0.000226146 18 1 0.000012377 0.000077986 0.000003613 19 6 0.002199865 0.000476200 -0.000218216 20 6 0.000928514 -0.000460112 -0.001827249 21 8 -0.000263176 -0.001000023 0.000274271 22 8 0.001251380 0.002072665 -0.000431300 23 8 -0.001510893 0.001344165 -0.000180856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882245 RMS 0.000944237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004188731 RMS 0.000798122 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 10 DE= -3.39D-04 DEPred=-3.45D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.5198D+00 4.4511D-01 Trust test= 9.84D-01 RLast= 1.48D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00478 0.00614 0.00650 0.01209 Eigenvalues --- 0.01375 0.01492 0.02073 0.02572 0.03036 Eigenvalues --- 0.03244 0.03657 0.04271 0.04560 0.04780 Eigenvalues --- 0.05030 0.05077 0.05152 0.05308 0.05652 Eigenvalues --- 0.05958 0.06873 0.07583 0.07862 0.07948 Eigenvalues --- 0.08022 0.08812 0.09405 0.09697 0.10545 Eigenvalues --- 0.13138 0.14943 0.15981 0.16186 0.19150 Eigenvalues --- 0.21907 0.23959 0.24929 0.25303 0.25824 Eigenvalues --- 0.26264 0.27238 0.28181 0.29270 0.29475 Eigenvalues --- 0.30575 0.32370 0.35580 0.36428 0.36713 Eigenvalues --- 0.37109 0.37209 0.37230 0.37230 0.37231 Eigenvalues --- 0.37239 0.37402 0.38600 0.42591 0.44167 Eigenvalues --- 0.61350 0.90925 1.12940 RFO step: Lambda=-2.23313062D-04 EMin= 4.19994792D-03 Quartic linear search produced a step of 0.00706. Iteration 1 RMS(Cart)= 0.00752532 RMS(Int)= 0.00004507 Iteration 2 RMS(Cart)= 0.00004219 RMS(Int)= 0.00002092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83686 0.00247 -0.00013 0.00317 0.00305 2.83990 R2 2.54176 -0.00147 0.00006 0.00014 0.00020 2.54196 R3 2.06659 -0.00025 -0.00001 -0.00037 -0.00038 2.06621 R4 2.90127 0.00220 -0.00002 0.00399 0.00398 2.90525 R5 2.11365 -0.00011 -0.00002 -0.00033 -0.00035 2.11330 R6 2.89931 0.00149 -0.00003 0.00335 0.00333 2.90264 R7 2.83675 0.00198 -0.00008 0.00244 0.00236 2.83911 R8 2.89798 0.00419 -0.00001 0.00759 0.00757 2.90555 R9 2.11417 -0.00026 -0.00001 -0.00061 -0.00062 2.11355 R10 2.89785 0.00258 0.00000 0.00437 0.00437 2.90221 R11 2.06767 -0.00060 -0.00001 -0.00135 -0.00136 2.06631 R12 2.11725 0.00024 -0.00002 0.00017 0.00015 2.11740 R13 2.92544 0.00136 0.00000 0.00365 0.00365 2.92909 R14 2.85428 0.00071 0.00002 0.00262 0.00266 2.85694 R15 2.11554 0.00058 -0.00002 0.00081 0.00080 2.11633 R16 2.85396 0.00215 -0.00002 0.00248 0.00243 2.85639 R17 2.12517 -0.00214 -0.00002 -0.00359 -0.00361 2.12156 R18 2.11422 0.00009 -0.00002 0.00015 0.00014 2.11435 R19 2.88363 -0.00028 0.00005 0.00206 0.00212 2.88574 R20 2.11681 0.00036 0.00000 0.00195 0.00195 2.11876 R21 2.11522 -0.00004 -0.00004 -0.00148 -0.00152 2.11370 R22 2.64582 -0.00111 0.00004 -0.00125 -0.00119 2.64463 R23 2.30660 -0.00203 0.00001 -0.00166 -0.00165 2.30495 R24 2.64227 -0.00033 0.00001 -0.00017 -0.00017 2.64210 R25 2.30380 0.00217 -0.00003 0.00056 0.00054 2.30433 A1 1.99393 0.00001 0.00005 0.00103 0.00107 1.99500 A2 2.08804 0.00022 0.00002 0.00333 0.00334 2.09138 A3 2.20121 -0.00023 -0.00007 -0.00439 -0.00447 2.19674 A4 1.85937 -0.00017 -0.00002 0.00088 0.00087 1.86023 A5 1.96385 0.00027 -0.00004 -0.00052 -0.00056 1.96329 A6 1.87692 -0.00064 -0.00002 0.00144 0.00142 1.87834 A7 1.92887 -0.00058 0.00003 -0.00154 -0.00152 1.92736 A8 1.89472 0.00146 -0.00001 -0.00060 -0.00062 1.89410 A9 1.93689 -0.00028 0.00005 0.00042 0.00048 1.93737 A10 1.86624 -0.00005 -0.00005 0.00107 0.00104 1.86727 A11 1.96578 0.00006 0.00003 0.00155 0.00157 1.96735 A12 1.88248 -0.00090 -0.00008 -0.00512 -0.00521 1.87727 A13 1.92910 -0.00048 -0.00002 -0.00435 -0.00437 1.92473 A14 1.88095 0.00141 0.00006 0.00658 0.00664 1.88759 A15 1.93578 0.00002 0.00005 0.00053 0.00060 1.93638 A16 1.99537 0.00017 0.00000 -0.00135 -0.00136 1.99401 A17 2.19989 -0.00023 -0.00004 -0.00242 -0.00246 2.19743 A18 2.08784 0.00006 0.00004 0.00376 0.00380 2.09165 A19 1.91957 -0.00075 0.00001 -0.00002 -0.00001 1.91956 A20 1.91089 0.00012 0.00002 -0.00070 -0.00069 1.91020 A21 1.96776 0.00120 0.00000 0.00209 0.00208 1.96984 A22 1.94131 0.00051 0.00001 0.00269 0.00271 1.94402 A23 1.90352 -0.00031 -0.00003 -0.00248 -0.00252 1.90100 A24 1.81918 -0.00073 -0.00001 -0.00155 -0.00154 1.81764 A25 1.91634 -0.00111 0.00002 -0.00143 -0.00142 1.91492 A26 1.92024 0.00003 -0.00004 -0.00284 -0.00288 1.91736 A27 1.95626 0.00189 -0.00001 0.00435 0.00434 1.96060 A28 1.94190 0.00051 -0.00001 0.00211 0.00211 1.94401 A29 1.81536 -0.00021 0.00003 0.00060 0.00062 1.81598 A30 1.91190 -0.00109 0.00001 -0.00249 -0.00247 1.90943 A31 1.90124 0.00073 0.00001 0.00350 0.00352 1.90476 A32 1.90802 0.00000 -0.00003 -0.00311 -0.00313 1.90489 A33 1.92021 -0.00020 0.00002 -0.00070 -0.00072 1.91949 A34 1.87595 -0.00013 0.00001 0.00225 0.00226 1.87821 A35 1.93175 -0.00068 -0.00001 -0.00211 -0.00210 1.92964 A36 1.92591 0.00029 0.00000 0.00024 0.00025 1.92616 A37 1.92275 0.00009 0.00001 -0.00041 -0.00043 1.92232 A38 1.90660 0.00037 -0.00004 -0.00100 -0.00103 1.90556 A39 1.90289 -0.00024 0.00001 0.00242 0.00244 1.90533 A40 1.92775 -0.00027 -0.00001 -0.00205 -0.00205 1.92570 A41 1.92515 0.00005 0.00004 0.00163 0.00166 1.92681 A42 1.87795 0.00001 -0.00001 -0.00056 -0.00057 1.87738 A43 1.93692 0.00088 0.00000 0.00047 0.00040 1.93732 A44 2.32723 -0.00044 -0.00003 -0.00105 -0.00123 2.32599 A45 2.01893 -0.00045 0.00003 0.00017 0.00004 2.01898 A46 1.94007 -0.00032 0.00000 -0.00108 -0.00111 1.93897 A47 2.31983 0.00110 -0.00001 0.00209 0.00206 2.32188 A48 2.02328 -0.00078 0.00001 -0.00097 -0.00099 2.02229 A49 1.91169 0.00040 0.00000 0.00194 0.00199 1.91368 D1 -1.02362 -0.00074 0.00005 -0.00329 -0.00325 -1.02687 D2 -3.13992 -0.00007 0.00005 -0.00166 -0.00162 -3.14154 D3 1.00504 0.00055 0.00002 -0.00285 -0.00284 1.00220 D4 2.12192 -0.00058 0.00016 0.00461 0.00479 2.12671 D5 0.00561 0.00009 0.00017 0.00624 0.00642 0.01203 D6 -2.13261 0.00071 0.00014 0.00505 0.00519 -2.12741 D7 -0.00562 0.00012 -0.00004 0.00394 0.00390 -0.00172 D8 -3.13380 0.00010 0.00015 0.00520 0.00534 -3.12847 D9 3.13173 -0.00005 -0.00017 -0.00454 -0.00468 3.12705 D10 0.00355 -0.00007 0.00002 -0.00328 -0.00324 0.00030 D11 -1.14899 0.00008 -0.00007 -0.00531 -0.00538 -1.15437 D12 0.98912 0.00030 -0.00004 -0.00242 -0.00246 0.98666 D13 3.00563 0.00019 -0.00004 -0.00354 -0.00357 3.00206 D14 0.98947 -0.00005 -0.00012 -0.00629 -0.00641 0.98307 D15 3.12759 0.00018 -0.00008 -0.00341 -0.00349 3.12410 D16 -1.13909 0.00007 -0.00008 -0.00453 -0.00460 -1.14369 D17 3.11748 0.00020 -0.00004 -0.00714 -0.00717 3.11031 D18 -1.02759 0.00043 0.00000 -0.00425 -0.00425 -1.03184 D19 0.98892 0.00031 0.00000 -0.00537 -0.00536 0.98356 D20 -0.96135 -0.00023 0.00011 0.00870 0.00880 -0.95255 D21 -3.08185 -0.00018 0.00014 0.01214 0.01228 -3.06957 D22 1.15355 -0.00026 0.00016 0.01200 0.01216 1.16571 D23 1.04394 -0.00003 0.00007 0.01016 0.01024 1.05417 D24 -1.07657 0.00002 0.00010 0.01361 0.01371 -1.06286 D25 -3.12435 -0.00006 0.00012 0.01346 0.01359 -3.11076 D26 -3.11614 0.00004 0.00013 0.00811 0.00825 -3.10789 D27 1.04654 0.00009 0.00016 0.01156 0.01173 1.05827 D28 -1.00124 0.00001 0.00019 0.01141 0.01160 -0.98964 D29 1.02229 0.00056 0.00002 -0.00168 -0.00166 1.02063 D30 -2.13177 0.00057 -0.00016 -0.00290 -0.00305 -2.13482 D31 -3.13852 -0.00005 -0.00002 -0.00542 -0.00544 3.13923 D32 -0.00940 -0.00003 -0.00020 -0.00663 -0.00683 -0.01623 D33 -0.99658 -0.00062 0.00001 -0.00734 -0.00731 -1.00389 D34 2.13255 -0.00060 -0.00017 -0.00855 -0.00871 2.12384 D35 -0.95554 -0.00024 0.00000 -0.00295 -0.00296 -0.95850 D36 1.18735 -0.00032 -0.00002 -0.00314 -0.00316 1.18419 D37 -2.96396 -0.00040 -0.00004 -0.00536 -0.00539 -2.96935 D38 -3.10089 0.00002 0.00001 -0.00291 -0.00291 -3.10380 D39 -0.95801 -0.00006 -0.00001 -0.00310 -0.00311 -0.96112 D40 1.17387 -0.00014 -0.00002 -0.00532 -0.00534 1.16852 D41 1.06435 -0.00061 -0.00008 -0.00511 -0.00520 1.05915 D42 -3.07595 -0.00069 -0.00010 -0.00530 -0.00540 -3.08135 D43 -0.94407 -0.00077 -0.00012 -0.00752 -0.00764 -0.95171 D44 3.07194 0.00016 0.00011 0.01154 0.01164 3.08358 D45 -1.16600 0.00043 0.00011 0.01448 0.01458 -1.15142 D46 0.95152 0.00066 0.00010 0.01236 0.01245 0.96397 D47 1.06275 -0.00004 0.00017 0.00955 0.00972 1.07248 D48 3.10800 0.00022 0.00017 0.01249 0.01267 3.12066 D49 -1.05766 0.00046 0.00016 0.01036 0.01053 -1.04713 D50 -1.05102 -0.00036 0.00012 0.01036 0.01048 -1.04055 D51 0.99422 -0.00010 0.00012 0.01330 0.01342 1.00764 D52 3.11175 0.00014 0.00011 0.01117 0.01128 3.12303 D53 -0.02280 -0.00007 0.00001 0.00358 0.00359 -0.01921 D54 -2.15283 0.00032 0.00005 0.00674 0.00680 -2.14604 D55 2.07356 0.00148 0.00003 0.00831 0.00833 2.08189 D56 2.10230 -0.00059 0.00005 0.00485 0.00490 2.10720 D57 -0.02774 -0.00021 0.00009 0.00801 0.00810 -0.01963 D58 -2.08453 0.00095 0.00006 0.00957 0.00963 -2.07489 D59 -2.13208 -0.00113 0.00001 0.00235 0.00237 -2.12971 D60 2.02107 -0.00075 0.00005 0.00551 0.00557 2.02664 D61 -0.03572 0.00041 0.00002 0.00708 0.00710 -0.02862 D62 -2.06201 -0.00063 -0.00002 -0.00434 -0.00436 -2.06637 D63 1.09655 -0.00027 -0.00003 0.02754 0.02750 1.12405 D64 2.08358 -0.00026 -0.00001 -0.00395 -0.00395 2.07963 D65 -1.04104 0.00010 -0.00003 0.02793 0.02791 -1.01313 D66 0.00884 -0.00031 0.00000 -0.00506 -0.00506 0.00378 D67 -3.11578 0.00005 -0.00002 0.02683 0.02680 -3.08898 D68 2.12253 -0.00089 -0.00001 -0.00642 -0.00643 2.11611 D69 -1.02278 -0.00078 -0.00006 0.00846 0.00841 -1.01437 D70 0.05336 -0.00039 -0.00004 -0.00727 -0.00731 0.04606 D71 -3.09195 -0.00028 -0.00009 0.00762 0.00753 -3.08442 D72 -2.02403 -0.00034 -0.00005 -0.00885 -0.00891 -2.03294 D73 1.11384 -0.00023 -0.00010 0.00603 0.00593 1.11977 D74 0.00550 -0.00025 -0.00015 -0.01252 -0.01266 -0.00715 D75 2.11337 0.00009 -0.00020 -0.01536 -0.01555 2.09781 D76 -2.09605 -0.00005 -0.00019 -0.01631 -0.01650 -2.11255 D77 -2.09660 -0.00059 -0.00016 -0.01506 -0.01522 -2.11182 D78 0.01126 -0.00025 -0.00021 -0.01791 -0.01812 -0.00686 D79 2.08503 -0.00039 -0.00020 -0.01886 -0.01906 2.06597 D80 2.11230 -0.00020 -0.00017 -0.01668 -0.01686 2.09544 D81 -2.06302 0.00015 -0.00023 -0.01952 -0.01975 -2.08277 D82 0.01075 0.00001 -0.00022 -0.02048 -0.02069 -0.00995 D83 0.02484 0.00010 -0.00003 0.00068 0.00066 0.02550 D84 -3.13044 -0.00019 -0.00001 -0.02507 -0.02510 3.12765 D85 -0.05005 0.00020 0.00005 0.00432 0.00436 -0.04569 D86 3.09457 0.00010 0.00009 -0.00780 -0.00770 3.08687 Item Value Threshold Converged? Maximum Force 0.004189 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.038322 0.001800 NO RMS Displacement 0.007522 0.001200 NO Predicted change in Energy=-1.127169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085614 0.577289 -0.464969 2 6 0 -0.613194 0.460392 -0.187917 3 6 0 -1.490511 2.886273 -0.262399 4 6 0 -2.542775 1.841734 -0.505017 5 1 0 -2.686575 -0.325791 -0.602061 6 1 0 -3.579045 2.143677 -0.679937 7 6 0 0.106309 1.232269 -1.305991 8 1 0 -0.054400 0.720087 -2.289515 9 6 0 -0.409634 2.693521 -1.338791 10 1 0 -0.823638 2.957883 -2.345231 11 1 0 -1.897496 3.927220 -0.303761 12 1 0 -0.265982 -0.602322 -0.161389 13 6 0 -0.858499 2.597887 1.107284 14 1 0 -0.025127 3.327857 1.289069 15 1 0 -1.626216 2.754765 1.905949 16 6 0 -0.334206 1.164236 1.148535 17 1 0 0.769734 1.158586 1.344437 18 1 0 -0.826540 0.592693 1.974393 19 6 0 1.591947 1.370449 -1.062254 20 6 0 0.824004 3.524332 -1.069280 21 8 0 1.959036 2.716411 -0.951957 22 8 0 1.006677 4.721901 -0.930013 23 8 0 2.505751 0.565766 -0.990227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502812 0.000000 3 C 2.393029 2.580724 0.000000 4 C 1.345147 2.394148 1.502394 0.000000 5 H 1.093391 2.255773 3.444314 2.174456 0.000000 6 H 2.174883 3.445549 2.255607 1.093445 2.626944 7 C 2.437384 1.537390 2.524806 2.833841 3.274641 8 H 2.734079 2.190070 3.296055 3.261063 3.296925 9 C 2.837413 2.520479 1.537553 2.443566 3.852724 10 H 3.285604 3.306926 2.188158 2.754561 4.158328 11 H 3.359080 3.698885 1.118445 2.192292 4.335866 12 H 2.189681 1.118311 3.698644 3.357867 2.475870 13 C 2.839121 2.511296 1.535786 2.451137 3.848586 14 H 3.858481 3.278668 2.179311 3.430140 4.899880 15 H 3.251723 3.267207 2.176568 2.736141 4.111484 16 C 2.452617 1.536012 2.508623 2.840953 3.289135 17 H 3.429995 2.179007 3.267344 3.854853 4.235363 18 H 2.745176 2.176833 3.271789 3.263899 3.307787 19 C 3.809239 2.540731 3.526902 4.198636 4.625447 20 C 4.185227 3.497151 2.532815 3.805881 5.231243 21 O 4.601325 3.505673 3.521891 4.607724 5.564092 22 O 5.191949 4.618999 3.170361 4.590708 6.263135 23 O 4.621327 3.222208 4.678097 5.229832 5.282595 6 7 8 9 10 6 H 0.000000 7 C 3.847654 0.000000 8 H 4.128011 1.120481 0.000000 9 C 3.283533 1.550010 2.219123 0.000000 10 H 3.320904 2.218686 2.366974 1.119914 0.000000 11 H 2.479948 3.504634 4.198324 2.192495 2.502076 12 H 4.334257 2.194183 2.514449 3.502784 4.213693 13 C 3.286615 2.935927 3.963705 2.488757 3.471408 14 H 4.231973 3.338128 4.428045 2.730545 3.739336 15 H 3.297541 3.954264 4.920614 3.465857 4.331042 16 C 3.851180 2.494670 3.477894 2.920820 3.957665 17 H 4.896976 2.733190 3.751944 3.308572 4.403403 18 H 4.126414 3.469897 4.335129 3.945184 4.924762 19 C 5.242443 1.511827 2.153973 2.415226 3.162441 20 C 4.630835 2.413435 3.181879 1.511537 2.159546 21 O 5.574259 2.400128 3.135011 2.400158 3.121345 22 O 5.266748 3.623473 4.357597 2.507462 2.909408 23 O 6.293713 2.510230 2.875124 3.626059 4.317765 11 12 13 14 15 11 H 0.000000 12 H 4.816520 0.000000 13 C 2.199475 3.493129 0.000000 14 H 2.530238 4.196207 1.122680 0.000000 15 H 2.516160 4.170631 1.118868 1.808995 0.000000 16 C 3.491006 2.200292 1.527069 2.190100 2.184663 17 H 4.182823 2.537916 2.186087 2.310976 2.933201 18 H 4.178038 2.510748 2.184880 2.931391 2.306235 19 C 4.391879 2.855746 3.495452 3.460505 4.591638 20 C 2.855678 4.363669 2.902852 2.514247 3.930369 21 O 4.093782 4.073044 3.491851 3.054990 4.585099 22 O 3.075375 5.527911 3.484379 2.816434 4.341017 23 O 5.582042 3.119921 4.455025 4.385166 5.500246 16 17 18 19 20 16 C 0.000000 17 H 1.121202 0.000000 18 H 1.118524 1.806978 0.000000 19 C 2.939417 2.552073 3.959192 0.000000 20 C 3.439507 3.380197 4.536821 2.286700 0.000000 21 O 3.475668 3.019053 4.564332 1.399476 1.398142 22 O 4.333048 4.233967 5.370904 3.404741 1.219400 23 O 3.605250 2.969149 4.460254 1.219729 3.404062 21 22 23 21 O 0.000000 22 O 2.220239 0.000000 23 O 2.219377 4.418632 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 -2.329357 -0.748102 -0.617043 2 6 0 -1.089063 -1.311035 0.017955 3 6 0 -1.153642 1.266867 -0.083954 4 6 0 -2.362575 0.595539 -0.671310 5 1 0 -3.111094 -1.423206 -0.975684 6 1 0 -3.175722 1.200820 -1.081246 7 6 0 0.099612 -0.800288 -0.812562 8 1 0 0.064670 -1.240738 -1.842251 9 6 0 0.068943 0.748718 -0.859116 10 1 0 0.038318 1.125017 -1.913474 11 1 0 -1.206804 2.382402 -0.144565 12 1 0 -1.093150 -2.428956 0.047204 13 6 0 -1.027939 0.801620 1.374259 14 1 0 -0.096555 1.240694 1.821638 15 1 0 -1.899555 1.188736 1.959317 16 6 0 -0.983702 -0.723666 1.433310 17 1 0 -0.026307 -1.067724 1.904597 18 1 0 -1.826271 -1.114278 2.056683 19 6 0 1.436616 -1.124624 -0.185785 20 6 0 1.373485 1.160998 -0.216514 21 8 0 2.142562 0.043727 0.122642 22 8 0 1.858634 2.244863 0.060622 23 8 0 2.016079 -2.170956 0.053278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962986 0.9081452 0.6768753 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6989515984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000046 0.001239 -0.000733 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159719682138 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9966 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 -0.001560663 0.001205358 0.000017469 2 6 0.000298085 0.000380931 -0.000341806 3 6 0.000963024 0.000074780 0.000088973 4 6 0.000081218 -0.001694841 -0.000213860 5 1 0.000291151 -0.000043403 0.000015995 6 1 0.000249648 0.000179504 0.000004194 7 6 0.000285276 0.000332857 0.001621779 8 1 -0.000147594 -0.000128494 0.000126852 9 6 -0.000133223 -0.000508209 0.000795076 10 1 0.000168174 0.000098907 -0.000204647 11 1 0.000057322 -0.000234681 0.000089701 12 1 0.000263187 0.000253486 0.000113044 13 6 0.000358265 -0.000505759 0.000137236 14 1 -0.000804246 -0.001046018 0.000278830 15 1 0.000009996 -0.000065599 0.000018349 16 6 0.000186374 0.000873709 -0.000506484 17 1 -0.000280345 0.000062442 0.000087212 18 1 -0.000304128 -0.000062643 0.000060989 19 6 -0.000074348 0.001322639 -0.003291107 20 6 -0.000536111 -0.001243860 0.000514017 21 8 -0.000068153 -0.000475563 0.000537150 22 8 0.000927006 0.001296324 -0.001126314 23 8 -0.000229916 -0.000071867 0.001177353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291107 RMS 0.000725246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676023 RMS 0.000383467 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -9.40D-05 DEPred=-1.13D-04 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.5198D+00 3.0332D-01 Trust test= 8.34D-01 RLast= 1.01D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00286 0.00561 0.00632 0.00944 0.01212 Eigenvalues --- 0.01427 0.01514 0.02158 0.02705 0.03098 Eigenvalues --- 0.03218 0.03697 0.04293 0.04572 0.04781 Eigenvalues --- 0.05019 0.05084 0.05166 0.05315 0.05647 Eigenvalues --- 0.05990 0.06739 0.07525 0.07828 0.07932 Eigenvalues --- 0.08014 0.08812 0.09351 0.09700 0.10534 Eigenvalues --- 0.12297 0.15288 0.15975 0.16347 0.19191 Eigenvalues --- 0.21880 0.23802 0.24688 0.25087 0.25869 Eigenvalues --- 0.26260 0.27243 0.28677 0.29119 0.29480 Eigenvalues --- 0.30301 0.31462 0.34548 0.36553 0.36859 Eigenvalues --- 0.37191 0.37225 0.37230 0.37230 0.37235 Eigenvalues --- 0.37378 0.37484 0.38577 0.41567 0.44942 Eigenvalues --- 0.55904 0.87040 1.12904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.88826935D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86806 0.13194 Iteration 1 RMS(Cart)= 0.01876580 RMS(Int)= 0.00039479 Iteration 2 RMS(Cart)= 0.00036759 RMS(Int)= 0.00011750 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83990 0.00047 -0.00040 0.00049 0.00008 2.83999 R2 2.54196 -0.00168 -0.00003 0.00308 0.00302 2.54498 R3 2.06621 -0.00013 0.00005 -0.00033 -0.00028 2.06593 R4 2.90525 -0.00028 -0.00052 0.00106 0.00053 2.90578 R5 2.11330 -0.00016 0.00005 -0.00091 -0.00087 2.11243 R6 2.90264 -0.00043 -0.00044 0.00199 0.00158 2.90422 R7 2.83911 0.00033 -0.00031 0.00067 0.00035 2.83946 R8 2.90555 0.00022 -0.00100 0.00057 -0.00042 2.90514 R9 2.11355 -0.00024 0.00008 -0.00176 -0.00168 2.11188 R10 2.90221 0.00011 -0.00058 0.00074 0.00015 2.90237 R11 2.06631 -0.00019 0.00018 -0.00218 -0.00200 2.06431 R12 2.11740 -0.00003 -0.00002 -0.00024 -0.00026 2.11714 R13 2.92909 -0.00042 -0.00048 0.00141 0.00095 2.93004 R14 2.85694 -0.00041 -0.00035 0.00194 0.00153 2.85846 R15 2.11633 0.00015 -0.00010 0.00074 0.00063 2.11697 R16 2.85639 0.00038 -0.00032 -0.00276 -0.00301 2.85338 R17 2.12156 -0.00123 0.00048 -0.00454 -0.00407 2.11749 R18 2.11435 0.00000 -0.00002 0.00007 0.00005 2.11440 R19 2.88574 -0.00123 -0.00028 0.00364 0.00337 2.88912 R20 2.11876 -0.00026 -0.00026 0.00356 0.00330 2.12207 R21 2.11370 0.00021 0.00020 -0.00322 -0.00302 2.11068 R22 2.64463 -0.00090 0.00016 -0.00273 -0.00261 2.64201 R23 2.30495 -0.00006 0.00022 -0.00141 -0.00120 2.30376 R24 2.64210 -0.00047 0.00002 -0.00017 -0.00012 2.64199 R25 2.30433 0.00128 -0.00007 -0.00100 -0.00108 2.30326 A1 1.99500 -0.00016 -0.00014 0.00236 0.00220 1.99720 A2 2.09138 -0.00019 -0.00044 0.00642 0.00591 2.09728 A3 2.19674 0.00035 0.00059 -0.00901 -0.00849 2.18825 A4 1.86023 -0.00011 -0.00011 0.00120 0.00113 1.86136 A5 1.96329 0.00009 0.00007 -0.00143 -0.00139 1.96190 A6 1.87834 -0.00024 -0.00019 0.00198 0.00179 1.88013 A7 1.92736 -0.00022 0.00020 -0.00127 -0.00106 1.92630 A8 1.89410 0.00068 0.00008 -0.00431 -0.00428 1.88982 A9 1.93737 -0.00017 -0.00006 0.00364 0.00361 1.94098 A10 1.86727 -0.00017 -0.00014 -0.00025 -0.00032 1.86696 A11 1.96735 -0.00002 -0.00021 0.00461 0.00437 1.97172 A12 1.87727 -0.00040 0.00069 -0.00986 -0.00918 1.86808 A13 1.92473 -0.00017 0.00058 -0.00804 -0.00749 1.91725 A14 1.88759 0.00075 -0.00088 0.01126 0.01033 1.89792 A15 1.93638 0.00003 -0.00008 0.00257 0.00256 1.93895 A16 1.99401 0.00013 0.00018 -0.00232 -0.00217 1.99185 A17 2.19743 0.00018 0.00032 -0.00525 -0.00500 2.19243 A18 2.09165 -0.00031 -0.00050 0.00730 0.00671 2.09836 A19 1.91956 -0.00051 0.00000 -0.00076 -0.00072 1.91884 A20 1.91020 0.00002 0.00009 -0.00027 -0.00019 1.91001 A21 1.96984 0.00080 -0.00027 0.00551 0.00518 1.97502 A22 1.94402 0.00034 -0.00036 0.00383 0.00347 1.94749 A23 1.90100 -0.00028 0.00033 -0.00683 -0.00651 1.89450 A24 1.81764 -0.00034 0.00020 -0.00137 -0.00111 1.81653 A25 1.91492 -0.00038 0.00019 0.00093 0.00106 1.91597 A26 1.91736 0.00003 0.00038 -0.00689 -0.00648 1.91088 A27 1.96060 0.00084 -0.00057 0.00487 0.00423 1.96483 A28 1.94401 0.00011 -0.00028 0.00042 0.00014 1.94414 A29 1.81598 -0.00006 -0.00008 0.00187 0.00190 1.81788 A30 1.90943 -0.00054 0.00033 -0.00061 -0.00032 1.90911 A31 1.90476 0.00038 -0.00046 0.00536 0.00494 1.90970 A32 1.90489 0.00004 0.00041 -0.00790 -0.00744 1.89746 A33 1.91949 -0.00011 0.00009 0.00062 0.00055 1.92004 A34 1.87821 -0.00007 -0.00030 0.00549 0.00518 1.88339 A35 1.92964 -0.00035 0.00028 -0.00301 -0.00268 1.92696 A36 1.92616 0.00013 -0.00003 -0.00049 -0.00051 1.92565 A37 1.92232 0.00008 0.00006 -0.00107 -0.00114 1.92118 A38 1.90556 0.00022 0.00014 -0.00331 -0.00314 1.90243 A39 1.90533 -0.00021 -0.00032 0.00480 0.00451 1.90983 A40 1.92570 -0.00018 0.00027 -0.00250 -0.00220 1.92349 A41 1.92681 0.00004 -0.00022 0.00269 0.00250 1.92932 A42 1.87738 0.00006 0.00007 -0.00058 -0.00051 1.87687 A43 1.93732 0.00066 -0.00005 -0.00126 -0.00151 1.93581 A44 2.32599 -0.00033 0.00016 -0.00024 -0.00047 2.32552 A45 2.01898 -0.00030 -0.00001 0.00327 0.00287 2.02185 A46 1.93897 0.00000 0.00015 -0.00187 -0.00206 1.93691 A47 2.32188 0.00062 -0.00027 0.00257 0.00146 2.32334 A48 2.02229 -0.00061 0.00013 -0.00010 -0.00080 2.02149 A49 1.91368 -0.00026 -0.00026 0.00310 0.00317 1.91685 D1 -1.02687 -0.00029 0.00043 0.00290 0.00332 -1.02354 D2 -3.14154 0.00001 0.00021 0.00453 0.00471 -3.13683 D3 1.00220 0.00033 0.00038 -0.00051 -0.00019 1.00201 D4 2.12671 -0.00032 -0.00063 0.02265 0.02208 2.14879 D5 0.01203 -0.00002 -0.00085 0.02428 0.02347 0.03551 D6 -2.12741 0.00029 -0.00069 0.01924 0.01857 -2.10884 D7 -0.00172 -0.00005 -0.00051 -0.00215 -0.00266 -0.00438 D8 -3.12847 0.00000 -0.00070 0.01913 0.01833 -3.11013 D9 3.12705 -0.00002 0.00062 -0.02316 -0.02244 3.10462 D10 0.00030 0.00003 0.00043 -0.00188 -0.00144 -0.00114 D11 -1.15437 0.00013 0.00071 -0.00829 -0.00757 -1.16194 D12 0.98666 0.00023 0.00032 -0.00418 -0.00383 0.98283 D13 3.00206 0.00030 0.00047 -0.00278 -0.00225 2.99981 D14 0.98307 0.00003 0.00085 -0.01003 -0.00917 0.97389 D15 3.12410 0.00014 0.00046 -0.00591 -0.00544 3.11866 D16 -1.14369 0.00021 0.00061 -0.00451 -0.00386 -1.14754 D17 3.11031 0.00012 0.00095 -0.00910 -0.00813 3.10218 D18 -1.03184 0.00023 0.00056 -0.00499 -0.00440 -1.03623 D19 0.98356 0.00030 0.00071 -0.00358 -0.00281 0.98075 D20 -0.95255 -0.00018 -0.00116 0.02048 0.01931 -0.93324 D21 -3.06957 -0.00015 -0.00162 0.02637 0.02475 -3.04483 D22 1.16571 -0.00022 -0.00160 0.02621 0.02459 1.19030 D23 1.05417 -0.00009 -0.00135 0.02073 0.01939 1.07356 D24 -1.06286 -0.00006 -0.00181 0.02662 0.02483 -1.03803 D25 -3.11076 -0.00013 -0.00179 0.02646 0.02467 -3.08609 D26 -3.10789 -0.00003 -0.00109 0.01862 0.01753 -3.09036 D27 1.05827 0.00000 -0.00155 0.02451 0.02297 1.08123 D28 -0.98964 -0.00007 -0.00153 0.02435 0.02281 -0.96682 D29 1.02063 0.00039 0.00022 0.00145 0.00169 1.02232 D30 -2.13482 0.00035 0.00040 -0.01853 -0.01817 -2.15299 D31 3.13923 0.00006 0.00072 -0.00591 -0.00518 3.13405 D32 -0.01623 0.00001 0.00090 -0.02590 -0.02504 -0.04126 D33 -1.00389 -0.00020 0.00096 -0.00660 -0.00558 -1.00947 D34 2.12384 -0.00024 0.00115 -0.02659 -0.02544 2.09840 D35 -0.95850 -0.00021 0.00039 -0.00317 -0.00278 -0.96128 D36 1.18419 -0.00030 0.00042 -0.00657 -0.00616 1.17803 D37 -2.96935 -0.00039 0.00071 -0.00892 -0.00830 -2.97765 D38 -3.10380 0.00002 0.00038 -0.00380 -0.00342 -3.10722 D39 -0.96112 -0.00007 0.00041 -0.00719 -0.00681 -0.96792 D40 1.16852 -0.00016 0.00071 -0.00954 -0.00894 1.15959 D41 1.05915 -0.00038 0.00069 -0.00918 -0.00851 1.05064 D42 -3.08135 -0.00048 0.00071 -0.01258 -0.01190 -3.09325 D43 -0.95171 -0.00057 0.00101 -0.01493 -0.01403 -0.96574 D44 3.08358 0.00004 -0.00154 0.02589 0.02435 3.10793 D45 -1.15142 0.00019 -0.00192 0.03105 0.02913 -1.12229 D46 0.96397 0.00030 -0.00164 0.02581 0.02415 0.98812 D47 1.07248 0.00006 -0.00128 0.02555 0.02427 1.09674 D48 3.12066 0.00021 -0.00167 0.03071 0.02905 -3.13347 D49 -1.04713 0.00032 -0.00139 0.02547 0.02407 -1.02306 D50 -1.04055 -0.00024 -0.00138 0.02665 0.02524 -1.01531 D51 1.00764 -0.00008 -0.00177 0.03180 0.03002 1.03766 D52 3.12303 0.00002 -0.00149 0.02656 0.02504 -3.13511 D53 -0.01921 0.00003 -0.00047 0.00323 0.00273 -0.01647 D54 -2.14604 0.00018 -0.00090 0.01102 0.01010 -2.13594 D55 2.08189 0.00079 -0.00110 0.01046 0.00931 2.09121 D56 2.10720 -0.00038 -0.00065 0.00462 0.00399 2.11118 D57 -0.01963 -0.00023 -0.00107 0.01241 0.01135 -0.00828 D58 -2.07489 0.00039 -0.00127 0.01185 0.01057 -2.06432 D59 -2.12971 -0.00073 -0.00031 -0.00235 -0.00264 -2.13235 D60 2.02664 -0.00058 -0.00073 0.00545 0.00473 2.03137 D61 -0.02862 0.00003 -0.00094 0.00488 0.00394 -0.02467 D62 -2.06637 -0.00014 0.00057 -0.00130 -0.00070 -2.06707 D63 1.12405 -0.00077 -0.00363 -0.04931 -0.05292 1.07113 D64 2.07963 0.00018 0.00052 0.00085 0.00141 2.08104 D65 -1.01313 -0.00046 -0.00368 -0.04717 -0.05081 -1.06394 D66 0.00378 0.00009 0.00067 0.00039 0.00107 0.00485 D67 -3.08898 -0.00054 -0.00354 -0.04763 -0.05116 -3.14014 D68 2.11611 -0.00020 0.00085 -0.00426 -0.00342 2.11268 D69 -1.01437 -0.00070 -0.00111 -0.07517 -0.07629 -1.09066 D70 0.04606 -0.00013 0.00096 -0.00898 -0.00801 0.03804 D71 -3.08442 -0.00063 -0.00099 -0.07989 -0.08088 3.11788 D72 -2.03294 0.00003 0.00118 -0.01019 -0.00905 -2.04199 D73 1.11977 -0.00047 -0.00078 -0.08110 -0.08192 1.03785 D74 -0.00715 -0.00016 0.00167 -0.03005 -0.02839 -0.03555 D75 2.09781 0.00005 0.00205 -0.03649 -0.03445 2.06337 D76 -2.11255 0.00003 0.00218 -0.03708 -0.03490 -2.14745 D77 -2.11182 -0.00034 0.00201 -0.03520 -0.03319 -2.14501 D78 -0.00686 -0.00013 0.00239 -0.04163 -0.03924 -0.04609 D79 2.06597 -0.00015 0.00251 -0.04223 -0.03969 2.02628 D80 2.09544 -0.00011 0.00222 -0.03980 -0.03760 2.05784 D81 -2.08277 0.00010 0.00261 -0.04623 -0.04365 -2.12643 D82 -0.00995 0.00008 0.00273 -0.04683 -0.04411 -0.05405 D83 0.02550 -0.00018 -0.00009 -0.00611 -0.00621 0.01929 D84 3.12765 0.00032 0.00331 0.03260 0.03598 -3.11956 D85 -0.04569 0.00021 -0.00058 0.00958 0.00902 -0.03667 D86 3.08687 0.00062 0.00102 0.06721 0.06812 -3.12820 Item Value Threshold Converged? Maximum Force 0.001676 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.140997 0.001800 NO RMS Displacement 0.018736 0.001200 NO Predicted change in Energy=-1.717756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086472 0.582568 -0.468515 2 6 0 -0.614379 0.459358 -0.192225 3 6 0 -1.486162 2.889318 -0.258404 4 6 0 -2.541980 1.849374 -0.506402 5 1 0 -2.699443 -0.314380 -0.590704 6 1 0 -3.580935 2.147368 -0.664763 7 6 0 0.109234 1.234526 -1.305750 8 1 0 -0.046506 0.723366 -2.290446 9 6 0 -0.405318 2.696885 -1.334572 10 1 0 -0.825988 2.962308 -2.338338 11 1 0 -1.883297 3.933031 -0.301800 12 1 0 -0.271984 -0.604593 -0.173092 13 6 0 -0.872350 2.588208 1.116897 14 1 0 -0.052325 3.322193 1.327627 15 1 0 -1.661580 2.720125 1.898969 16 6 0 -0.329309 1.159342 1.145929 17 1 0 0.779310 1.169255 1.324474 18 1 0 -0.798761 0.578460 1.976416 19 6 0 1.596224 1.372332 -1.065057 20 6 0 0.828045 3.527586 -1.072498 21 8 0 1.961000 2.717281 -0.952305 22 8 0 1.024636 4.728541 -1.004625 23 8 0 2.502346 0.564665 -0.951858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502855 0.000000 3 C 2.392825 2.582459 0.000000 4 C 1.346745 2.397186 1.502577 0.000000 5 H 1.093243 2.259414 3.441824 2.171113 0.000000 6 H 2.172678 3.445740 2.259135 1.092385 2.615858 7 C 2.438674 1.537673 2.525977 2.836535 3.286193 8 H 2.738743 2.189682 3.300477 3.267736 3.317245 9 C 2.836664 2.520950 1.537332 2.443249 3.857987 10 H 3.278448 3.303837 2.183411 2.745768 4.159416 11 H 3.360755 3.699806 1.117558 2.194847 4.334750 12 H 2.188376 1.117851 3.699854 3.359454 2.480158 13 C 2.830232 2.512439 1.535866 2.443079 3.831342 14 H 3.856089 3.289632 2.181459 3.425090 4.889979 15 H 3.217866 3.252812 2.171096 2.705387 4.060030 16 C 2.454937 1.536846 2.510633 2.846446 3.287139 17 H 3.430993 2.178692 3.255225 3.853004 4.239198 18 H 2.763314 2.179722 3.287402 3.289137 3.316604 19 C 3.813376 2.546001 3.528887 4.202904 4.639263 20 C 4.187163 3.502783 2.534894 3.807089 5.237938 21 O 4.601421 3.508349 3.520515 4.607486 5.571486 22 O 5.211094 4.644598 3.200577 4.610703 6.282607 23 O 4.614237 3.209689 4.668307 5.224379 5.287888 6 7 8 9 10 6 H 0.000000 7 C 3.855060 0.000000 8 H 4.142802 1.120341 0.000000 9 C 3.291679 1.550512 2.221984 0.000000 10 H 3.324863 2.219484 2.371232 1.120250 0.000000 11 H 2.490444 3.501432 4.198864 2.186115 2.491525 12 H 4.331764 2.193308 2.509483 3.502366 4.209274 13 C 3.271862 2.943668 3.971100 2.497925 3.475737 14 H 4.219114 3.364391 4.454703 2.757339 3.763957 15 H 3.253413 3.951330 4.913929 3.469080 4.325695 16 C 3.850697 2.491726 3.475445 2.919366 3.954427 17 H 4.891370 2.715021 3.734760 3.287479 4.382717 18 H 4.144610 3.468068 4.335089 3.950337 4.929562 19 C 5.250132 1.512634 2.149719 2.415212 3.164866 20 C 4.637925 2.414378 3.179919 1.509944 2.158174 21 O 5.578577 2.398442 3.129919 2.397083 3.122248 22 O 5.290486 3.624470 4.340750 2.506245 2.884992 23 O 6.292350 2.510167 2.883340 3.625926 4.329991 11 12 13 14 15 11 H 0.000000 12 H 4.816942 0.000000 13 C 2.200741 3.495495 0.000000 14 H 2.525988 4.209519 1.120528 0.000000 15 H 2.522634 4.156700 1.118893 1.810696 0.000000 16 C 3.493444 2.203308 1.528854 2.188072 2.185877 17 H 4.168057 2.548423 2.187350 2.307979 2.948421 18 H 4.197575 2.509480 2.187071 2.916534 2.310234 19 C 4.387119 2.862522 3.511856 3.499230 4.606005 20 C 2.847760 4.369656 2.926982 2.564729 3.959778 21 O 4.084095 4.077773 3.510859 3.101207 4.610082 22 O 3.095622 5.551125 3.560960 2.928662 4.436254 23 O 5.567974 3.109750 4.445565 4.396175 5.487394 16 17 18 19 20 16 C 0.000000 17 H 1.122949 0.000000 18 H 1.116924 1.806759 0.000000 19 C 2.939643 2.533465 3.951803 0.000000 20 C 3.445209 3.362971 4.543096 2.288072 0.000000 21 O 3.474950 2.996080 4.557219 1.398093 1.398081 22 O 4.381465 4.260681 5.425363 3.405071 1.218831 23 O 3.573880 2.918230 4.412742 1.219097 3.405398 21 22 23 21 O 0.000000 22 O 2.219163 0.000000 23 O 2.219642 4.418629 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 -2.333787 -0.711653 -0.641700 2 6 0 -1.102736 -1.303093 -0.014575 3 6 0 -1.141705 1.278737 -0.056124 4 6 0 -2.354115 0.634702 -0.666877 5 1 0 -3.132752 -1.363632 -1.004687 6 1 0 -3.168770 1.251529 -1.053097 7 6 0 0.096941 -0.784243 -0.824518 8 1 0 0.067697 -1.204653 -1.862576 9 6 0 0.079701 0.766128 -0.836373 10 1 0 0.049925 1.166431 -1.882237 11 1 0 -1.175074 2.395150 -0.094130 12 1 0 -1.118878 -2.420828 -0.015832 13 6 0 -1.047714 0.777558 1.392624 14 1 0 -0.133416 1.207671 1.877026 15 1 0 -1.941176 1.143772 1.957899 16 6 0 -0.994342 -0.750196 1.415268 17 1 0 -0.027977 -1.097886 1.869431 18 1 0 -1.825808 -1.162228 2.036890 19 6 0 1.430651 -1.132659 -0.201714 20 6 0 1.386730 1.154951 -0.187971 21 8 0 2.141832 0.023254 0.134072 22 8 0 1.912832 2.228873 0.047524 23 8 0 1.981396 -2.189215 0.056288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959088 0.9049997 0.6748540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4610948236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006761 0.001604 0.005157 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159643611239 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9966 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 -0.002404175 0.003217996 0.001058383 2 6 0.000373028 0.001281868 -0.000591227 3 6 0.000981275 -0.000637471 -0.000621972 4 6 0.001275053 -0.003962899 0.000659467 5 1 0.000919973 -0.000550697 -0.000623474 6 1 -0.000097091 0.000895603 -0.000694694 7 6 0.000648161 0.000555533 -0.000271220 8 1 -0.000856501 0.000108164 -0.000108780 9 6 -0.001555979 -0.001673275 0.002950574 10 1 0.000614450 0.000144160 -0.000400740 11 1 -0.000649709 0.000161234 0.000547986 12 1 0.000448197 0.000091673 0.000450910 13 6 0.000766680 -0.001903826 -0.000631778 14 1 -0.000204184 -0.000221861 0.000124416 15 1 0.000372539 0.000065584 0.000508704 16 6 0.000814953 0.001893776 -0.001512614 17 1 -0.001214948 -0.000027262 0.000124685 18 1 -0.000855242 -0.000364223 0.000439354 19 6 -0.003232549 0.001165364 0.002364367 20 6 0.000577865 -0.002082933 -0.005670405 21 8 0.001508446 0.000336740 0.000859708 22 8 0.000504834 0.002209208 0.001815921 23 8 0.001264924 -0.000702459 -0.000777570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005670405 RMS 0.001432734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003076559 RMS 0.000570990 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 DE= 7.61D-05 DEPred=-1.72D-04 R=-4.43D-01 Trust test=-4.43D-01 RLast= 2.51D-01 DXMaxT set to 7.49D-01 ITU= -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.00559 0.00629 0.01204 0.01331 Eigenvalues --- 0.01480 0.01636 0.02142 0.02802 0.03201 Eigenvalues --- 0.03254 0.03853 0.04370 0.04600 0.04777 Eigenvalues --- 0.05055 0.05092 0.05205 0.05315 0.05705 Eigenvalues --- 0.06035 0.06529 0.07457 0.07901 0.07994 Eigenvalues --- 0.08081 0.08748 0.09078 0.09628 0.10573 Eigenvalues --- 0.11823 0.15255 0.15941 0.16534 0.19131 Eigenvalues --- 0.21823 0.22486 0.24358 0.24984 0.25863 Eigenvalues --- 0.26171 0.27068 0.28001 0.28827 0.29461 Eigenvalues --- 0.29767 0.31592 0.34524 0.36525 0.36832 Eigenvalues --- 0.37188 0.37224 0.37230 0.37232 0.37235 Eigenvalues --- 0.37375 0.37592 0.38059 0.42628 0.45319 Eigenvalues --- 0.55643 0.85538 1.13672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.10355012D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41293 0.62933 -0.04225 Iteration 1 RMS(Cart)= 0.00820886 RMS(Int)= 0.00008057 Iteration 2 RMS(Cart)= 0.00007810 RMS(Int)= 0.00002444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83999 0.00016 0.00008 -0.00095 -0.00087 2.83912 R2 2.54498 -0.00308 -0.00176 -0.00169 -0.00344 2.54154 R3 2.06593 0.00001 0.00015 -0.00065 -0.00050 2.06543 R4 2.90578 -0.00109 -0.00015 -0.00229 -0.00244 2.90334 R5 2.11243 0.00006 0.00050 -0.00061 -0.00012 2.11232 R6 2.90422 -0.00111 -0.00078 -0.00260 -0.00339 2.90083 R7 2.83946 0.00020 -0.00010 0.00036 0.00026 2.83972 R8 2.90514 -0.00013 0.00056 -0.00294 -0.00237 2.90276 R9 2.11188 0.00036 0.00096 -0.00059 0.00037 2.11225 R10 2.90237 -0.00008 0.00010 -0.00133 -0.00123 2.90114 R11 2.06431 0.00044 0.00112 -0.00070 0.00042 2.06472 R12 2.11714 0.00017 0.00016 0.00003 0.00019 2.11733 R13 2.93004 -0.00162 -0.00040 -0.00264 -0.00306 2.92698 R14 2.85846 -0.00056 -0.00078 -0.00131 -0.00211 2.85635 R15 2.11697 0.00016 -0.00034 0.00043 0.00010 2.11706 R16 2.85338 0.00109 0.00187 -0.00081 0.00107 2.85445 R17 2.11749 -0.00027 0.00224 -0.00194 0.00030 2.11779 R18 2.11440 0.00010 -0.00002 0.00003 0.00001 2.11441 R19 2.88912 -0.00234 -0.00189 -0.00335 -0.00525 2.88387 R20 2.12207 -0.00118 -0.00186 -0.00047 -0.00233 2.11974 R21 2.11068 0.00088 0.00171 0.00010 0.00181 2.11249 R22 2.64201 0.00005 0.00148 -0.00075 0.00074 2.64275 R23 2.30376 0.00133 0.00063 0.00061 0.00124 2.30500 R24 2.64199 0.00004 0.00006 0.00016 0.00024 2.64223 R25 2.30326 0.00236 0.00065 0.00080 0.00145 2.30471 A1 1.99720 -0.00008 -0.00124 -0.00077 -0.00202 1.99518 A2 2.09728 -0.00096 -0.00333 -0.00126 -0.00457 2.09272 A3 2.18825 0.00105 0.00479 0.00205 0.00686 2.19511 A4 1.86136 -0.00002 -0.00063 0.00069 0.00005 1.86141 A5 1.96190 0.00004 0.00079 0.00132 0.00213 1.96402 A6 1.88013 0.00003 -0.00099 -0.00027 -0.00127 1.87887 A7 1.92630 -0.00012 0.00056 -0.00071 -0.00015 1.92615 A8 1.88982 0.00033 0.00249 0.00052 0.00302 1.89284 A9 1.94098 -0.00023 -0.00210 -0.00147 -0.00358 1.93740 A10 1.86696 -0.00005 0.00023 -0.00235 -0.00215 1.86481 A11 1.97172 -0.00014 -0.00250 -0.00037 -0.00285 1.96886 A12 1.86808 -0.00008 0.00517 -0.00074 0.00444 1.87252 A13 1.91725 0.00013 0.00421 0.00004 0.00425 1.92150 A14 1.89792 0.00022 -0.00578 0.00363 -0.00213 1.89578 A15 1.93895 -0.00008 -0.00148 -0.00012 -0.00162 1.93733 A16 1.99185 0.00008 0.00122 -0.00030 0.00093 1.99277 A17 2.19243 0.00075 0.00283 0.00166 0.00452 2.19695 A18 2.09836 -0.00082 -0.00378 -0.00141 -0.00517 2.09319 A19 1.91884 -0.00029 0.00042 -0.00238 -0.00198 1.91687 A20 1.91001 0.00017 0.00008 0.00060 0.00069 1.91070 A21 1.97502 -0.00017 -0.00296 0.00129 -0.00164 1.97338 A22 1.94749 -0.00008 -0.00192 -0.00100 -0.00292 1.94457 A23 1.89450 0.00040 0.00371 0.00144 0.00516 1.89966 A24 1.81653 -0.00002 0.00059 0.00020 0.00076 1.81729 A25 1.91597 -0.00050 -0.00068 -0.00066 -0.00133 1.91465 A26 1.91088 0.00026 0.00368 -0.00087 0.00281 1.91369 A27 1.96483 0.00093 -0.00230 0.00656 0.00428 1.96911 A28 1.94414 0.00009 0.00001 -0.00120 -0.00119 1.94295 A29 1.81788 -0.00008 -0.00109 0.00061 -0.00050 1.81738 A30 1.90911 -0.00070 0.00008 -0.00438 -0.00430 1.90482 A31 1.90970 0.00020 -0.00275 0.00234 -0.00042 1.90928 A32 1.89746 0.00033 0.00423 -0.00139 0.00283 1.90029 A33 1.92004 -0.00023 -0.00035 0.00021 -0.00010 1.91994 A34 1.88339 -0.00020 -0.00295 0.00043 -0.00251 1.88087 A35 1.92696 0.00008 0.00148 -0.00073 0.00075 1.92771 A36 1.92565 -0.00017 0.00031 -0.00085 -0.00055 1.92511 A37 1.92118 0.00016 0.00065 -0.00022 0.00046 1.92164 A38 1.90243 0.00009 0.00180 0.00026 0.00206 1.90448 A39 1.90983 -0.00013 -0.00254 -0.00023 -0.00278 1.90705 A40 1.92349 -0.00010 0.00121 0.00043 0.00163 1.92512 A41 1.92932 -0.00013 -0.00140 -0.00069 -0.00210 1.92722 A42 1.87687 0.00010 0.00028 0.00047 0.00076 1.87762 A43 1.93581 0.00102 0.00090 0.00049 0.00145 1.93726 A44 2.32552 -0.00029 0.00022 -0.00035 0.00005 2.32557 A45 2.02185 -0.00073 -0.00168 -0.00016 -0.00167 2.02017 A46 1.93691 0.00034 0.00116 -0.00001 0.00115 1.93805 A47 2.32334 0.00036 -0.00077 0.00166 0.00093 2.32427 A48 2.02149 -0.00063 0.00043 -0.00112 -0.00065 2.02084 A49 1.91685 -0.00123 -0.00178 -0.00061 -0.00245 1.91440 D1 -1.02354 -0.00020 -0.00209 0.00135 -0.00074 -1.02428 D2 -3.13683 -0.00005 -0.00283 0.00098 -0.00186 -3.13869 D3 1.00201 0.00020 -0.00001 0.00216 0.00216 1.00417 D4 2.14879 -0.00052 -0.01276 0.00071 -0.01206 2.13673 D5 0.03551 -0.00037 -0.01351 0.00033 -0.01318 0.02233 D6 -2.10884 -0.00012 -0.01068 0.00152 -0.00916 -2.11800 D7 -0.00438 -0.00007 0.00173 -0.00150 0.00023 -0.00415 D8 -3.11013 -0.00020 -0.01054 0.00008 -0.01044 -3.12058 D9 3.10462 0.00023 0.01297 -0.00089 0.01208 3.11669 D10 -0.00114 0.00010 0.00071 0.00069 0.00140 0.00027 D11 -1.16194 0.00039 0.00422 -0.00051 0.00369 -1.15825 D12 0.98283 0.00021 0.00215 -0.00293 -0.00078 0.98204 D13 2.99981 0.00020 0.00117 -0.00153 -0.00038 2.99943 D14 0.97389 0.00035 0.00512 0.00111 0.00623 0.98012 D15 3.11866 0.00018 0.00305 -0.00130 0.00175 3.12041 D16 -1.14754 0.00016 0.00207 0.00010 0.00215 -1.14539 D17 3.10218 0.00020 0.00447 -0.00080 0.00366 3.10584 D18 -1.03623 0.00002 0.00240 -0.00322 -0.00082 -1.03705 D19 0.98075 0.00001 0.00142 -0.00181 -0.00042 0.98033 D20 -0.93324 -0.00011 -0.01097 -0.00124 -0.01221 -0.94544 D21 -3.04483 -0.00015 -0.01401 -0.00180 -0.01581 -3.06064 D22 1.19030 -0.00025 -0.01392 -0.00239 -0.01631 1.17399 D23 1.07356 0.00005 -0.01095 -0.00031 -0.01127 1.06229 D24 -1.03803 0.00001 -0.01399 -0.00087 -0.01488 -1.05291 D25 -3.08609 -0.00009 -0.01391 -0.00147 -0.01538 -3.10147 D26 -3.09036 -0.00003 -0.00994 -0.00177 -0.01172 -3.10208 D27 1.08123 -0.00008 -0.01299 -0.00233 -0.01532 1.06591 D28 -0.96682 -0.00018 -0.01290 -0.00292 -0.01582 -0.98265 D29 1.02232 0.00028 -0.00106 0.00339 0.00232 1.02464 D30 -2.15299 0.00044 0.01054 0.00197 0.01251 -2.14048 D31 3.13405 0.00032 0.00281 0.00161 0.00442 3.13847 D32 -0.04126 0.00048 0.01441 0.00019 0.01461 -0.02665 D33 -1.00947 0.00008 0.00297 0.00071 0.00367 -1.00580 D34 2.09840 0.00024 0.01457 -0.00071 0.01386 2.11226 D35 -0.96128 -0.00004 0.00151 -0.00542 -0.00391 -0.96518 D36 1.17803 -0.00009 0.00349 -0.00790 -0.00442 1.17360 D37 -2.97765 -0.00018 0.00464 -0.00967 -0.00501 -2.98266 D38 -3.10722 0.00009 0.00189 -0.00351 -0.00161 -3.10884 D39 -0.96792 0.00004 0.00386 -0.00600 -0.00213 -0.97005 D40 1.15959 -0.00005 0.00502 -0.00777 -0.00271 1.15687 D41 1.05064 -0.00004 0.00478 -0.00569 -0.00091 1.04973 D42 -3.09325 -0.00009 0.00676 -0.00818 -0.00142 -3.09467 D43 -0.96574 -0.00018 0.00791 -0.00995 -0.00201 -0.96775 D44 3.10793 0.00004 -0.01380 0.00150 -0.01230 3.09563 D45 -1.12229 0.00010 -0.01648 0.00255 -0.01393 -1.13623 D46 0.98812 -0.00005 -0.01365 0.00076 -0.01289 0.97523 D47 1.09674 0.00002 -0.01384 0.00282 -0.01102 1.08572 D48 -3.13347 0.00009 -0.01652 0.00387 -0.01265 3.13706 D49 -1.02306 -0.00006 -0.01369 0.00208 -0.01161 -1.03467 D50 -1.01531 -0.00024 -0.01437 0.00047 -0.01389 -1.02920 D51 1.03766 -0.00017 -0.01706 0.00152 -0.01552 1.02214 D52 -3.13511 -0.00032 -0.01422 -0.00026 -0.01448 3.13359 D53 -0.01647 -0.00007 -0.00145 0.00561 0.00416 -0.01231 D54 -2.13594 -0.00012 -0.00564 0.00795 0.00231 -2.13362 D55 2.09121 0.00072 -0.00512 0.01336 0.00825 2.09945 D56 2.11118 -0.00037 -0.00213 0.00235 0.00021 2.11140 D57 -0.00828 -0.00041 -0.00632 0.00469 -0.00164 -0.00992 D58 -2.06432 0.00042 -0.00580 0.01009 0.00430 -2.06003 D59 -2.13235 0.00005 0.00165 0.00368 0.00532 -2.12703 D60 2.03137 0.00001 -0.00254 0.00601 0.00347 2.03483 D61 -0.02467 0.00084 -0.00201 0.01142 0.00940 -0.01527 D62 -2.06707 -0.00069 0.00023 -0.00494 -0.00472 -2.07180 D63 1.07113 0.00024 0.03223 -0.01148 0.02076 1.09188 D64 2.08104 -0.00050 -0.00099 -0.00380 -0.00481 2.07623 D65 -1.06394 0.00043 0.03101 -0.01033 0.02067 -1.04327 D66 0.00485 -0.00058 -0.00084 -0.00343 -0.00427 0.00057 D67 -3.14014 0.00034 0.03116 -0.00996 0.02120 -3.11893 D68 2.11268 -0.00103 0.00174 -0.01346 -0.01172 2.10096 D69 -1.09066 0.00051 0.04514 -0.00237 0.04279 -1.04787 D70 0.03804 -0.00086 0.00440 -0.01644 -0.01204 0.02600 D71 3.11788 0.00069 0.04780 -0.00535 0.04247 -3.12283 D72 -2.04199 -0.00057 0.00494 -0.01325 -0.00831 -2.05031 D73 1.03785 0.00097 0.04835 -0.00216 0.04620 1.08405 D74 -0.03555 0.00002 0.01613 -0.00051 0.01562 -0.01992 D75 2.06337 0.00018 0.01956 -0.00005 0.01952 2.08288 D76 -2.14745 0.00015 0.01979 0.00038 0.02016 -2.12728 D77 -2.14501 -0.00014 0.01884 -0.00310 0.01573 -2.12928 D78 -0.04609 0.00002 0.02227 -0.00264 0.01963 -0.02647 D79 2.02628 0.00000 0.02250 -0.00222 0.02027 2.04655 D80 2.05784 0.00017 0.02136 -0.00264 0.01872 2.07657 D81 -2.12643 0.00033 0.02479 -0.00218 0.02262 -2.10381 D82 -0.05405 0.00031 0.02502 -0.00176 0.02326 -0.03079 D83 0.01929 0.00005 0.00367 -0.00695 -0.00326 0.01603 D84 -3.11956 -0.00070 -0.02218 -0.00166 -0.02386 3.13976 D85 -0.03667 0.00055 -0.00511 0.01501 0.00988 -0.02679 D86 -3.12820 -0.00073 -0.04031 0.00593 -0.03432 3.12067 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.038434 0.001800 NO RMS Displacement 0.008210 0.001200 NO Predicted change in Energy=-1.966170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085867 0.581442 -0.467516 2 6 0 -0.614177 0.460939 -0.190393 3 6 0 -1.485313 2.887445 -0.257430 4 6 0 -2.540446 1.846641 -0.505563 5 1 0 -2.691014 -0.319098 -0.599512 6 1 0 -3.576623 2.149955 -0.673262 7 6 0 0.108237 1.235399 -1.303409 8 1 0 -0.050565 0.723457 -2.287325 9 6 0 -0.408236 2.695289 -1.335628 10 1 0 -0.830118 2.956073 -2.340158 11 1 0 -1.887002 3.929761 -0.297371 12 1 0 -0.268101 -0.601699 -0.168335 13 6 0 -0.864195 2.589378 1.114522 14 1 0 -0.036946 3.318406 1.314804 15 1 0 -1.644137 2.732713 1.903877 16 6 0 -0.333851 1.158805 1.147808 17 1 0 0.771596 1.157875 1.338162 18 1 0 -0.819099 0.582029 1.973351 19 6 0 1.593458 1.374913 -1.059811 20 6 0 0.826412 3.528787 -1.085487 21 8 0 1.959577 2.720417 -0.953378 22 8 0 1.016804 4.729403 -0.987029 23 8 0 2.503611 0.568785 -0.961960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502395 0.000000 3 C 2.392165 2.579012 0.000000 4 C 1.344923 2.393745 1.502714 0.000000 5 H 1.092976 2.255901 3.442768 2.172998 0.000000 6 H 2.173687 3.444129 2.256188 1.092605 2.624112 7 C 2.437308 1.536383 2.522446 2.832967 3.278375 8 H 2.733921 2.187166 3.295728 3.261246 3.302666 9 C 2.834857 2.519185 1.536076 2.440396 3.852203 10 H 3.274533 3.300577 2.184433 2.742590 4.149642 11 H 3.358532 3.696519 1.117753 2.193108 4.334804 12 H 2.189431 1.117790 3.696440 3.357327 2.477153 13 C 2.833220 2.509096 1.535215 2.446661 3.838543 14 H 3.855609 3.280843 2.180692 3.427440 4.892864 15 H 3.232121 3.256953 2.172652 2.719172 4.083682 16 C 2.451976 1.535051 2.507740 2.841799 3.285353 17 H 3.428971 2.177743 3.260516 3.852706 4.233875 18 H 2.750006 2.176796 3.276456 3.272200 3.306919 19 C 3.810229 2.542614 3.522840 4.197485 4.630146 20 C 4.189283 3.505449 2.537926 3.808104 5.235902 21 O 4.601836 3.508788 3.518453 4.605891 5.567035 22 O 5.205963 4.638374 3.191507 4.603929 6.275783 23 O 4.616053 3.213650 4.667340 5.223383 5.282408 6 7 8 9 10 6 H 0.000000 7 C 3.848596 0.000000 8 H 4.131970 1.120443 0.000000 9 C 3.282498 1.548891 2.218508 0.000000 10 H 3.312350 2.217223 2.365390 1.120300 0.000000 11 H 2.482706 3.500383 4.196761 2.188298 2.497609 12 H 4.332767 2.192020 2.508680 3.500334 4.205997 13 C 3.278191 2.936882 3.964368 2.494464 3.474254 14 H 4.224571 3.348886 4.439514 2.747895 3.757547 15 H 3.273494 3.949614 4.913528 3.467455 4.327165 16 C 3.848929 2.491942 3.474179 2.921262 3.955043 17 H 4.892552 2.724693 3.742836 3.302241 4.396480 18 H 4.131209 3.467564 4.331743 3.947660 4.923674 19 C 5.242122 1.511517 2.152672 2.413762 3.164344 20 C 4.632259 2.413067 3.175434 1.510511 2.155525 21 O 5.572559 2.399013 3.131763 2.398601 3.124274 22 O 5.277460 3.624039 4.344842 2.507964 2.895994 23 O 6.289093 2.509736 2.881724 3.624983 4.325774 11 12 13 14 15 11 H 0.000000 12 H 4.813691 0.000000 13 C 2.199137 3.490562 0.000000 14 H 2.528947 4.197661 1.120685 0.000000 15 H 2.517420 4.160029 1.118900 1.809172 0.000000 16 C 3.489846 2.199074 1.526078 2.186303 2.183043 17 H 4.174501 2.539016 2.185184 2.306985 2.938693 18 H 4.183767 2.508312 2.183820 2.921165 2.304551 19 C 4.384308 2.857818 3.498957 3.474792 4.594462 20 C 2.853860 4.370358 2.929279 2.559501 3.958995 21 O 4.085220 4.076186 3.502438 3.080316 4.599001 22 O 3.089845 5.544537 3.540393 2.898230 4.407348 23 O 5.569139 3.111633 4.442599 4.381609 5.486293 16 17 18 19 20 16 C 0.000000 17 H 1.121716 0.000000 18 H 1.117880 1.807035 0.000000 19 C 2.938503 2.544176 3.955903 0.000000 20 C 3.456968 3.390914 4.554951 2.286523 0.000000 21 O 3.480435 3.017282 4.567219 1.398482 1.398205 22 O 4.373897 4.268776 5.416189 3.404472 1.219600 23 O 3.584750 2.938955 4.433579 1.219753 3.404389 21 22 23 21 O 0.000000 22 O 2.219454 0.000000 23 O 2.219362 4.418367 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 -2.334347 -0.712643 -0.638321 2 6 0 -1.103695 -1.301073 -0.008687 3 6 0 -1.139611 1.277198 -0.059021 4 6 0 -2.352561 0.631837 -0.667633 5 1 0 -3.125499 -1.370495 -1.006977 6 1 0 -3.159804 1.252787 -1.063317 7 6 0 0.095035 -0.786494 -0.820308 8 1 0 0.061805 -1.209768 -1.857191 9 6 0 0.078188 0.762169 -0.840839 10 1 0 0.046403 1.155352 -1.889395 11 1 0 -1.177086 2.393629 -0.098364 12 1 0 -1.118300 -2.418751 -0.002687 13 6 0 -1.037467 0.780857 1.390150 14 1 0 -0.114603 1.204370 1.864380 15 1 0 -1.920373 1.157678 1.964971 16 6 0 -0.999304 -0.744488 1.418092 17 1 0 -0.042715 -1.101422 1.882616 18 1 0 -1.842987 -1.144577 2.032734 19 6 0 1.426538 -1.132575 -0.194199 20 6 0 1.391114 1.153650 -0.204747 21 8 0 2.142373 0.023603 0.132274 22 8 0 1.904542 2.228932 0.055219 23 8 0 1.984313 -2.188714 0.053296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966446 0.9059067 0.6756904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5927034087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000967 -0.000223 0.000111 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159851716008 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9966 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 -0.001815585 0.001003721 0.000259306 2 6 0.000652726 -0.000156681 -0.000299239 3 6 0.000579568 0.000437639 -0.000163283 4 6 -0.000082066 -0.001643983 0.000331662 5 1 0.000294864 -0.000401501 -0.000307958 6 1 -0.000196884 0.000465079 -0.000371771 7 6 0.000545553 -0.000075380 0.000061021 8 1 -0.000239293 -0.000067740 -0.000171016 9 6 -0.000305313 -0.000200653 0.000104321 10 1 0.000097841 0.000088679 -0.000388082 11 1 -0.000361865 0.000197850 0.000307004 12 1 0.000285273 -0.000203244 0.000174261 13 6 0.000082187 -0.000429342 0.000009805 14 1 -0.000140001 -0.000102942 0.000062798 15 1 0.000104517 0.000150994 0.000363318 16 6 0.000853006 0.000650736 -0.000113063 17 1 -0.000462639 -0.000031864 0.000184504 18 1 -0.000461623 -0.000312354 0.000333571 19 6 -0.000533373 0.000378529 -0.000353578 20 6 -0.000046186 -0.000481822 0.000280018 21 8 0.000646194 0.000089482 -0.000080743 22 8 0.000430828 0.000662198 -0.000394686 23 8 0.000072272 -0.000017403 0.000171829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815585 RMS 0.000458216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142761 RMS 0.000236329 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 DE= -2.08D-04 DEPred=-1.97D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.2599D+00 4.0665D-01 Trust test= 1.06D+00 RLast= 1.36D-01 DXMaxT set to 7.49D-01 ITU= 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00447 0.00542 0.00630 0.01208 0.01392 Eigenvalues --- 0.01504 0.01836 0.02129 0.02807 0.03197 Eigenvalues --- 0.03386 0.03871 0.04480 0.04588 0.04746 Eigenvalues --- 0.05065 0.05084 0.05230 0.05332 0.05701 Eigenvalues --- 0.05787 0.06418 0.07539 0.07902 0.07976 Eigenvalues --- 0.08081 0.08425 0.08933 0.09613 0.10558 Eigenvalues --- 0.11964 0.15388 0.15712 0.16027 0.18961 Eigenvalues --- 0.21518 0.22027 0.24531 0.25179 0.25815 Eigenvalues --- 0.25936 0.27047 0.27874 0.29100 0.29480 Eigenvalues --- 0.30147 0.31533 0.34877 0.36455 0.36841 Eigenvalues --- 0.37188 0.37219 0.37230 0.37232 0.37251 Eigenvalues --- 0.37333 0.37490 0.37911 0.43223 0.46984 Eigenvalues --- 0.52150 0.84652 1.12909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.96850111D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10900 -0.07448 -0.00784 -0.02668 Iteration 1 RMS(Cart)= 0.00587149 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83912 0.00114 -0.00001 0.00200 0.00199 2.84111 R2 2.54154 -0.00067 -0.00027 -0.00056 -0.00082 2.54072 R3 2.06543 0.00020 -0.00007 0.00027 0.00019 2.06562 R4 2.90334 0.00034 -0.00014 0.00113 0.00099 2.90433 R5 2.11232 0.00028 -0.00005 0.00058 0.00053 2.11285 R6 2.90083 0.00038 -0.00023 0.00077 0.00054 2.90137 R7 2.83972 0.00088 0.00010 0.00264 0.00274 2.84246 R8 2.90276 0.00070 -0.00007 0.00123 0.00116 2.90393 R9 2.11225 0.00030 -0.00003 0.00067 0.00063 2.11288 R10 2.90114 0.00046 -0.00001 0.00115 0.00114 2.90227 R11 2.06472 0.00037 -0.00006 0.00066 0.00060 2.06533 R12 2.11733 0.00022 0.00002 0.00071 0.00073 2.11806 R13 2.92698 0.00010 -0.00020 0.00091 0.00070 2.92768 R14 2.85635 -0.00005 -0.00011 -0.00019 -0.00030 2.85606 R15 2.11706 0.00033 0.00005 0.00112 0.00117 2.11823 R16 2.85445 0.00069 0.00008 0.00173 0.00181 2.85627 R17 2.11779 -0.00016 -0.00020 -0.00066 -0.00086 2.11693 R18 2.11441 0.00020 0.00001 0.00070 0.00070 2.11512 R19 2.88387 -0.00017 -0.00040 -0.00009 -0.00049 2.88338 R20 2.11974 -0.00042 -0.00009 -0.00086 -0.00094 2.11879 R21 2.11249 0.00061 0.00005 0.00154 0.00160 2.11408 R22 2.64275 -0.00001 -0.00004 0.00029 0.00024 2.64299 R23 2.30500 0.00008 0.00005 0.00012 0.00017 2.30517 R24 2.64223 0.00005 0.00002 0.00033 0.00036 2.64258 R25 2.30471 0.00069 0.00014 0.00026 0.00040 2.30511 A1 1.99518 -0.00011 -0.00012 -0.00104 -0.00116 1.99402 A2 2.09272 -0.00038 -0.00020 -0.00260 -0.00282 2.08990 A3 2.19511 0.00049 0.00034 0.00376 0.00408 2.19919 A4 1.86141 -0.00005 0.00007 -0.00102 -0.00095 1.86046 A5 1.96402 0.00006 0.00017 0.00117 0.00133 1.96535 A6 1.87887 -0.00008 -0.00004 -0.00170 -0.00174 1.87713 A7 1.92615 -0.00008 -0.00009 -0.00005 -0.00014 1.92602 A8 1.89284 0.00025 0.00017 0.00333 0.00349 1.89633 A9 1.93740 -0.00008 -0.00025 -0.00162 -0.00187 1.93553 A10 1.86481 -0.00007 -0.00022 -0.00102 -0.00123 1.86357 A11 1.96886 -0.00008 -0.00012 -0.00152 -0.00164 1.96723 A12 1.87252 -0.00010 0.00003 0.00100 0.00102 1.87354 A13 1.92150 0.00008 0.00009 0.00256 0.00265 1.92415 A14 1.89578 0.00024 0.00030 0.00020 0.00050 1.89628 A15 1.93733 -0.00006 -0.00007 -0.00121 -0.00128 1.93605 A16 1.99277 0.00009 -0.00001 0.00081 0.00079 1.99356 A17 2.19695 0.00033 0.00025 0.00246 0.00270 2.19965 A18 2.09319 -0.00041 -0.00023 -0.00308 -0.00333 2.08986 A19 1.91687 -0.00019 -0.00024 -0.00220 -0.00244 1.91442 A20 1.91070 0.00003 0.00005 0.00081 0.00085 1.91155 A21 1.97338 0.00026 0.00006 0.00195 0.00200 1.97539 A22 1.94457 0.00008 -0.00013 -0.00099 -0.00111 1.94346 A23 1.89966 -0.00002 0.00027 0.00081 0.00108 1.90074 A24 1.81729 -0.00016 0.00000 -0.00027 -0.00027 1.81701 A25 1.91465 -0.00016 -0.00015 -0.00115 -0.00130 1.91335 A26 1.91369 0.00006 0.00001 0.00109 0.00110 1.91479 A27 1.96911 0.00041 0.00073 0.00346 0.00419 1.97330 A28 1.94295 0.00003 -0.00007 -0.00019 -0.00026 1.94269 A29 1.81738 -0.00010 0.00003 -0.00042 -0.00039 1.81699 A30 1.90482 -0.00024 -0.00055 -0.00287 -0.00342 1.90139 A31 1.90928 0.00007 0.00022 -0.00035 -0.00013 1.90915 A32 1.90029 0.00010 -0.00003 0.00132 0.00129 1.90158 A33 1.91994 -0.00001 -0.00001 0.00010 0.00007 1.92001 A34 1.88087 -0.00011 -0.00003 -0.00139 -0.00143 1.87945 A35 1.92771 -0.00004 -0.00007 -0.00018 -0.00024 1.92747 A36 1.92511 -0.00001 -0.00007 0.00050 0.00043 1.92554 A37 1.92164 0.00001 0.00000 0.00006 0.00004 1.92168 A38 1.90448 0.00011 0.00009 0.00169 0.00178 1.90627 A39 1.90705 -0.00007 -0.00008 -0.00167 -0.00175 1.90531 A40 1.92512 -0.00005 0.00005 0.00074 0.00079 1.92591 A41 1.92722 0.00001 -0.00010 -0.00057 -0.00066 1.92656 A42 1.87762 0.00000 0.00005 -0.00026 -0.00021 1.87742 A43 1.93726 0.00049 0.00012 0.00109 0.00120 1.93846 A44 2.32557 -0.00018 -0.00004 -0.00052 -0.00057 2.32500 A45 2.02017 -0.00031 -0.00008 -0.00052 -0.00061 2.01956 A46 1.93805 0.00011 0.00002 0.00031 0.00032 1.93837 A47 2.32427 0.00023 0.00021 0.00100 0.00117 2.32544 A48 2.02084 -0.00034 -0.00013 -0.00136 -0.00152 2.01932 A49 1.91440 -0.00033 -0.00010 -0.00078 -0.00088 1.91353 D1 -1.02428 -0.00013 -0.00005 -0.00159 -0.00165 -1.02593 D2 -3.13869 -0.00003 -0.00008 -0.00156 -0.00165 -3.14033 D3 1.00417 0.00009 0.00015 0.00092 0.00106 1.00524 D4 2.13673 -0.00027 -0.00042 -0.00831 -0.00872 2.12801 D5 0.02233 -0.00017 -0.00045 -0.00827 -0.00872 0.01361 D6 -2.11800 -0.00004 -0.00022 -0.00580 -0.00601 -2.12401 D7 -0.00415 -0.00001 0.00004 0.00158 0.00161 -0.00254 D8 -3.12058 -0.00011 -0.00036 -0.00722 -0.00761 -3.12818 D9 3.11669 0.00012 0.00042 0.00867 0.00911 3.12580 D10 0.00027 0.00002 0.00002 -0.00013 -0.00011 0.00015 D11 -1.15825 0.00010 0.00000 0.00258 0.00258 -1.15567 D12 0.98204 0.00010 -0.00028 0.00045 0.00017 0.98221 D13 2.99943 0.00008 -0.00021 0.00179 0.00158 3.00100 D14 0.98012 0.00009 0.00019 0.00333 0.00352 0.98364 D15 3.12041 0.00009 -0.00009 0.00120 0.00111 3.12152 D16 -1.14539 0.00007 -0.00002 0.00254 0.00252 -1.14287 D17 3.10584 0.00010 -0.00007 0.00344 0.00337 3.10921 D18 -1.03705 0.00010 -0.00035 0.00131 0.00096 -1.03609 D19 0.98033 0.00008 -0.00029 0.00265 0.00237 0.98270 D20 -0.94544 -0.00007 -0.00043 -0.00741 -0.00784 -0.95328 D21 -3.06064 -0.00008 -0.00054 -0.00944 -0.00998 -3.07061 D22 1.17399 -0.00010 -0.00060 -0.00914 -0.00975 1.16424 D23 1.06229 -0.00005 -0.00029 -0.00779 -0.00808 1.05421 D24 -1.05291 -0.00005 -0.00040 -0.00982 -0.01022 -1.06312 D25 -3.10147 -0.00007 -0.00046 -0.00952 -0.00999 -3.11146 D26 -3.10208 -0.00003 -0.00045 -0.00669 -0.00714 -3.10922 D27 1.06591 -0.00004 -0.00056 -0.00871 -0.00928 1.05663 D28 -0.98265 -0.00006 -0.00063 -0.00842 -0.00905 -0.99170 D29 1.02464 0.00013 0.00027 0.00045 0.00072 1.02536 D30 -2.14048 0.00024 0.00065 0.00876 0.00940 -2.13108 D31 3.13847 0.00014 0.00016 0.00203 0.00219 3.14066 D32 -0.02665 0.00024 0.00055 0.01033 0.01087 -0.01578 D33 -1.00580 -0.00006 0.00001 0.00023 0.00025 -1.00555 D34 2.11226 0.00005 0.00040 0.00854 0.00893 2.12119 D35 -0.96518 -0.00009 -0.00060 -0.00136 -0.00197 -0.96715 D36 1.17360 -0.00012 -0.00078 -0.00164 -0.00243 1.17118 D37 -2.98266 -0.00010 -0.00098 -0.00218 -0.00316 -2.98582 D38 -3.10884 0.00000 -0.00037 -0.00040 -0.00077 -3.10961 D39 -0.97005 -0.00003 -0.00055 -0.00068 -0.00123 -0.97128 D40 1.15687 -0.00001 -0.00075 -0.00122 -0.00196 1.15491 D41 1.04973 -0.00012 -0.00053 -0.00063 -0.00117 1.04856 D42 -3.09467 -0.00015 -0.00071 -0.00091 -0.00162 -3.09629 D43 -0.96775 -0.00013 -0.00091 -0.00145 -0.00236 -0.97011 D44 3.09563 0.00007 -0.00019 -0.00701 -0.00721 3.08842 D45 -1.13623 0.00004 -0.00012 -0.00813 -0.00825 -1.14448 D46 0.97523 0.00008 -0.00024 -0.00663 -0.00687 0.96837 D47 1.08572 0.00009 -0.00010 -0.00644 -0.00655 1.07918 D48 3.13706 0.00005 -0.00004 -0.00756 -0.00759 3.12946 D49 -1.03467 0.00009 -0.00015 -0.00605 -0.00621 -1.04088 D50 -1.02920 -0.00013 -0.00036 -0.00899 -0.00936 -1.03856 D51 1.02214 -0.00016 -0.00030 -0.01011 -0.01041 1.01173 D52 3.13359 -0.00012 -0.00041 -0.00860 -0.00902 3.12457 D53 -0.01231 0.00000 0.00064 0.00142 0.00206 -0.01025 D54 -2.13362 0.00001 0.00078 0.00095 0.00173 -2.13190 D55 2.09945 0.00034 0.00144 0.00467 0.00611 2.10556 D56 2.11140 -0.00017 0.00029 -0.00146 -0.00116 2.11024 D57 -0.00992 -0.00015 0.00043 -0.00192 -0.00149 -0.01141 D58 -2.06003 0.00017 0.00109 0.00180 0.00289 -2.05714 D59 -2.12703 -0.00024 0.00055 -0.00113 -0.00058 -2.12761 D60 2.03483 -0.00023 0.00069 -0.00160 -0.00091 2.03393 D61 -0.01527 0.00010 0.00135 0.00212 0.00347 -0.01180 D62 -2.07180 -0.00020 -0.00066 -0.00606 -0.00671 -2.07851 D63 1.09188 -0.00013 0.00117 -0.00917 -0.00800 1.08388 D64 2.07623 -0.00011 -0.00058 -0.00514 -0.00572 2.07051 D65 -1.04327 -0.00005 0.00124 -0.00825 -0.00701 -1.05028 D66 0.00057 -0.00012 -0.00056 -0.00424 -0.00481 -0.00423 D67 -3.11893 -0.00006 0.00126 -0.00735 -0.00609 -3.12503 D68 2.10096 -0.00010 -0.00157 0.00072 -0.00085 2.10011 D69 -1.04787 -0.00031 0.00226 -0.00771 -0.00546 -1.05333 D70 0.02600 -0.00005 -0.00178 0.00056 -0.00122 0.02478 D71 -3.12283 -0.00027 0.00204 -0.00787 -0.00583 -3.12866 D72 -2.05031 0.00009 -0.00146 0.00239 0.00093 -2.04938 D73 1.08405 -0.00013 0.00237 -0.00604 -0.00368 1.08037 D74 -0.01992 -0.00001 0.00039 0.00894 0.00932 -0.01060 D75 2.08288 0.00009 0.00052 0.01155 0.01208 2.09496 D76 -2.12728 0.00006 0.00055 0.01135 0.01190 -2.11538 D77 -2.12928 -0.00007 0.00016 0.00943 0.00959 -2.11968 D78 -0.02647 0.00004 0.00030 0.01205 0.01235 -0.01412 D79 2.04655 0.00001 0.00033 0.01184 0.01217 2.05872 D80 2.07657 0.00010 0.00029 0.01095 0.01124 2.08781 D81 -2.10381 0.00021 0.00043 0.01357 0.01400 -2.08981 D82 -0.03079 0.00018 0.00046 0.01336 0.01382 -0.01697 D83 0.01603 0.00009 -0.00055 0.00479 0.00423 0.02026 D84 3.13976 0.00004 -0.00203 0.00730 0.00527 -3.13815 D85 -0.02679 -0.00002 0.00151 -0.00329 -0.00179 -0.02857 D86 3.12067 0.00015 -0.00159 0.00353 0.00193 3.12260 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.029300 0.001800 NO RMS Displacement 0.005870 0.001200 NO Predicted change in Energy=-3.379053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085762 0.580082 -0.468000 2 6 0 -0.613231 0.460788 -0.189101 3 6 0 -1.484992 2.887222 -0.253972 4 6 0 -2.540317 1.844897 -0.503690 5 1 0 -2.685894 -0.322607 -0.608767 6 1 0 -3.574675 2.151610 -0.678371 7 6 0 0.108634 1.237046 -1.301943 8 1 0 -0.052886 0.724668 -2.285629 9 6 0 -0.409136 2.696862 -1.334583 10 1 0 -0.832561 2.956492 -2.339455 11 1 0 -1.889816 3.928817 -0.290294 12 1 0 -0.264683 -0.601334 -0.166845 13 6 0 -0.861763 2.588415 1.117536 14 1 0 -0.030689 3.313360 1.314218 15 1 0 -1.638006 2.737923 1.909913 16 6 0 -0.338240 1.155636 1.152105 17 1 0 0.764952 1.148400 1.352209 18 1 0 -0.834074 0.579305 1.972798 19 6 0 1.594043 1.378323 -1.061504 20 6 0 0.827351 3.531778 -1.092587 21 8 0 1.961608 2.724181 -0.963153 22 8 0 1.020142 4.732886 -1.002534 23 8 0 2.504001 0.572364 -0.959392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503450 0.000000 3 C 2.393664 2.579100 0.000000 4 C 1.344489 2.393404 1.504165 0.000000 5 H 1.093079 2.255163 3.445439 2.174927 0.000000 6 H 2.175045 3.445057 2.255663 1.092924 2.629929 7 C 2.437712 1.536907 2.522096 2.832601 3.274507 8 H 2.730800 2.186104 3.294723 3.258455 3.292625 9 C 2.835983 2.520677 1.536692 2.440934 3.850666 10 H 3.274169 3.301616 2.186254 2.742646 4.145192 11 H 3.359167 3.696908 1.118088 2.193493 4.337024 12 H 2.191521 1.118072 3.696859 3.357978 2.476942 13 C 2.836459 2.509155 1.535817 2.449232 3.844688 14 H 3.856220 3.276658 2.180782 3.429199 4.895737 15 H 3.242103 3.262110 2.174420 2.727113 4.099837 16 C 2.451497 1.535339 2.508083 2.840050 3.285933 17 H 3.429682 2.178953 3.265819 3.854125 4.232922 18 H 2.743030 2.176378 3.272412 3.262818 3.302599 19 C 3.811876 2.544605 3.522689 4.197830 4.627741 20 C 4.193905 3.510347 2.542765 3.812290 5.237676 21 O 4.606902 3.514527 3.522580 4.609943 5.568463 22 O 5.213266 4.645471 3.200393 4.611528 6.280745 23 O 4.616000 3.212933 4.665646 5.222275 5.278155 6 7 8 9 10 6 H 0.000000 7 C 3.846042 0.000000 8 H 4.125826 1.120829 0.000000 9 C 3.278498 1.549263 2.218322 0.000000 10 H 3.305484 2.217831 2.364705 1.120921 0.000000 11 H 2.479480 3.501837 4.197885 2.191042 2.502452 12 H 4.335482 2.192591 2.508462 3.501796 4.207237 13 C 3.282678 2.936281 3.963504 2.495900 3.476653 14 H 4.228465 3.342871 4.434040 2.745804 3.757616 15 H 3.285372 3.952139 4.916134 3.469663 4.330548 16 C 3.849302 2.495731 3.476373 2.926435 3.959599 17 H 4.895106 2.735533 3.752636 3.315883 4.410174 18 H 4.124529 3.470627 4.331926 3.950113 4.924078 19 C 5.240268 1.511360 2.153629 2.413679 3.164203 20 C 4.631875 2.413747 3.174591 1.511471 2.154284 21 O 5.573093 2.399971 3.131322 2.399820 3.123388 22 O 5.280190 3.625105 4.343217 2.509678 2.894035 23 O 6.286756 2.509368 2.884402 3.625001 4.326811 11 12 13 14 15 11 H 0.000000 12 H 4.814412 0.000000 13 C 2.198990 3.490077 0.000000 14 H 2.531718 4.192032 1.120229 0.000000 15 H 2.514469 4.165282 1.119271 1.808162 0.000000 16 C 3.489762 2.198177 1.525820 2.185553 2.183414 17 H 4.180471 2.535595 2.185159 2.306847 2.934591 18 H 4.177967 2.509220 2.183750 2.924759 2.304320 19 C 4.386007 2.859076 3.499074 3.468166 4.596082 20 C 2.860823 4.374031 2.937291 2.564498 3.965249 21 O 4.091131 4.080384 3.509860 3.082661 4.605640 22 O 3.101881 5.550050 3.554576 2.913183 4.419047 23 O 5.569480 3.109873 4.439196 4.371158 5.484413 16 17 18 19 20 16 C 0.000000 17 H 1.121217 0.000000 18 H 1.118725 1.807175 0.000000 19 C 2.946755 2.562473 3.967514 0.000000 20 C 3.470344 3.414881 4.568808 2.286077 0.000000 21 O 3.496276 3.045649 4.586517 1.398611 1.398393 22 O 4.391399 4.296334 5.435343 3.403812 1.219811 23 O 3.588448 2.949510 4.443032 1.219845 3.403973 21 22 23 21 O 0.000000 22 O 2.218739 0.000000 23 O 2.219127 4.417426 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 -2.337405 -0.700486 -0.646880 2 6 0 -1.110859 -1.296602 -0.013955 3 6 0 -1.134734 1.282091 -0.053079 4 6 0 -2.349459 0.643765 -0.669112 5 1 0 -3.124546 -1.356515 -1.027480 6 1 0 -3.147808 1.272957 -1.070659 7 6 0 0.092728 -0.783307 -0.820175 8 1 0 0.057560 -1.202171 -1.859200 9 6 0 0.082712 0.765844 -0.835855 10 1 0 0.054168 1.162402 -1.883896 11 1 0 -1.170505 2.399126 -0.085855 12 1 0 -1.128797 -2.414526 -0.011192 13 6 0 -1.037324 0.778600 1.394588 14 1 0 -0.110437 1.190632 1.870007 15 1 0 -1.915453 1.162408 1.972817 16 6 0 -1.014226 -0.746890 1.416341 17 1 0 -0.067443 -1.115724 1.890357 18 1 0 -1.869795 -1.140980 2.019864 19 6 0 1.422299 -1.136779 -0.194468 20 6 0 1.400188 1.149179 -0.201935 21 8 0 2.146732 0.014522 0.130825 22 8 0 1.922990 2.220681 0.055947 23 8 0 1.972720 -2.196465 0.054779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961537 0.9035340 0.6745821 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3848463920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001264 0.000789 0.002442 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159893662843 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9966 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 -0.000736283 0.000606147 -0.000038928 2 6 0.000545110 0.000131002 -0.000093330 3 6 0.000521511 -0.000114146 0.000040012 4 6 0.000309526 -0.000450341 -0.000027494 5 1 0.000065637 -0.000115151 -0.000048159 6 1 -0.000082490 0.000153900 -0.000069091 7 6 0.000176151 0.000072162 0.000409954 8 1 -0.000024670 0.000035712 -0.000028988 9 6 -0.000115289 0.000053255 0.000370255 10 1 0.000041895 -0.000036878 0.000032789 11 1 -0.000098952 -0.000046735 0.000115704 12 1 0.000105906 -0.000024388 0.000021560 13 6 -0.000353362 -0.000429341 -0.000442098 14 1 0.000090950 0.000121199 0.000018714 15 1 0.000152297 0.000042190 0.000054438 16 6 0.000498721 0.000339776 -0.000264089 17 1 -0.000250372 -0.000015401 0.000022138 18 1 -0.000210854 -0.000092802 0.000027987 19 6 -0.000322841 0.000120933 -0.000102651 20 6 -0.000324427 -0.000338959 0.000314128 21 8 -0.000035885 -0.000217728 -0.000062326 22 8 0.000055359 0.000191025 -0.000332434 23 8 -0.000007638 0.000014568 0.000081910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736283 RMS 0.000242037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499411 RMS 0.000109371 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 DE= -4.19D-05 DEPred=-3.38D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 1.2599D+00 1.8847D-01 Trust test= 1.24D+00 RLast= 6.28D-02 DXMaxT set to 7.49D-01 ITU= 1 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00384 0.00516 0.00628 0.01208 0.01421 Eigenvalues --- 0.01517 0.01748 0.02041 0.02768 0.03084 Eigenvalues --- 0.03322 0.03817 0.04458 0.04505 0.04674 Eigenvalues --- 0.05038 0.05091 0.05241 0.05292 0.05604 Eigenvalues --- 0.05699 0.06425 0.07584 0.07861 0.07938 Eigenvalues --- 0.08062 0.08599 0.08912 0.09578 0.10610 Eigenvalues --- 0.12210 0.14982 0.15736 0.16029 0.19138 Eigenvalues --- 0.21899 0.22930 0.24597 0.25349 0.25521 Eigenvalues --- 0.26303 0.27109 0.27832 0.29106 0.29525 Eigenvalues --- 0.30259 0.32776 0.35222 0.36662 0.36838 Eigenvalues --- 0.37117 0.37226 0.37229 0.37234 0.37256 Eigenvalues --- 0.37276 0.37401 0.38631 0.43277 0.50527 Eigenvalues --- 0.53804 0.85214 1.13081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.14156200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30412 -0.03238 -0.08036 -0.26865 0.07726 Iteration 1 RMS(Cart)= 0.00733142 RMS(Int)= 0.00003081 Iteration 2 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84111 0.00045 0.00015 0.00298 0.00314 2.84424 R2 2.54072 -0.00045 -0.00062 -0.00008 -0.00069 2.54002 R3 2.06562 0.00007 -0.00010 0.00012 0.00002 2.06564 R4 2.90433 -0.00050 -0.00057 -0.00076 -0.00133 2.90300 R5 2.11285 0.00006 -0.00001 0.00019 0.00018 2.11303 R6 2.90137 -0.00023 -0.00071 0.00014 -0.00058 2.90079 R7 2.84246 -0.00005 0.00079 -0.00001 0.00078 2.84324 R8 2.90393 -0.00041 -0.00096 -0.00093 -0.00189 2.90204 R9 2.11288 -0.00001 0.00002 0.00000 0.00002 2.11290 R10 2.90227 -0.00034 -0.00030 -0.00089 -0.00118 2.90109 R11 2.06533 0.00013 0.00002 0.00028 0.00030 2.06562 R12 2.11806 0.00001 0.00021 0.00011 0.00032 2.11838 R13 2.92768 -0.00016 -0.00072 0.00032 -0.00041 2.92727 R14 2.85606 -0.00036 -0.00058 -0.00088 -0.00146 2.85460 R15 2.11823 -0.00005 0.00044 -0.00004 0.00040 2.11863 R16 2.85627 -0.00032 0.00008 -0.00140 -0.00132 2.85494 R17 2.11693 0.00015 -0.00068 0.00097 0.00029 2.11722 R18 2.11512 -0.00006 0.00022 -0.00017 0.00004 2.11516 R19 2.88338 -0.00025 -0.00109 0.00030 -0.00080 2.88258 R20 2.11879 -0.00024 -0.00044 -0.00048 -0.00092 2.11787 R21 2.11408 0.00016 0.00052 0.00028 0.00079 2.11488 R22 2.64299 -0.00022 -0.00013 -0.00023 -0.00035 2.64264 R23 2.30517 -0.00001 0.00029 -0.00022 0.00007 2.30525 R24 2.64258 -0.00002 0.00016 0.00036 0.00053 2.64311 R25 2.30511 0.00017 0.00027 -0.00017 0.00010 2.30521 A1 1.99402 -0.00009 -0.00056 0.00020 -0.00036 1.99366 A2 2.08990 -0.00007 -0.00123 -0.00046 -0.00168 2.08821 A3 2.19919 0.00016 0.00183 0.00022 0.00205 2.20124 A4 1.86046 -0.00004 -0.00013 0.00008 -0.00005 1.86041 A5 1.96535 0.00004 0.00076 0.00065 0.00141 1.96676 A6 1.87713 0.00003 -0.00064 0.00027 -0.00037 1.87676 A7 1.92602 0.00000 -0.00017 0.00014 -0.00002 1.92600 A8 1.89633 -0.00004 0.00111 -0.00141 -0.00030 1.89603 A9 1.93553 0.00000 -0.00089 0.00018 -0.00070 1.93483 A10 1.86357 -0.00002 -0.00110 -0.00070 -0.00180 1.86177 A11 1.96723 -0.00009 -0.00056 -0.00097 -0.00152 1.96571 A12 1.87354 0.00009 0.00016 0.00126 0.00143 1.87497 A13 1.92415 0.00008 0.00087 0.00134 0.00221 1.92636 A14 1.89628 -0.00005 0.00104 -0.00050 0.00053 1.89681 A15 1.93605 -0.00001 -0.00038 -0.00044 -0.00083 1.93522 A16 1.99356 0.00005 0.00018 -0.00021 -0.00003 1.99353 A17 2.19965 0.00009 0.00128 0.00066 0.00194 2.20159 A18 2.08986 -0.00015 -0.00142 -0.00043 -0.00186 2.08801 A19 1.91442 -0.00002 -0.00142 0.00045 -0.00096 1.91346 A20 1.91155 0.00001 0.00046 0.00016 0.00062 1.91217 A21 1.97539 -0.00002 0.00100 -0.00079 0.00022 1.97560 A22 1.94346 -0.00001 -0.00068 -0.00055 -0.00122 1.94224 A23 1.90074 0.00000 0.00068 0.00033 0.00102 1.90175 A24 1.81701 0.00004 0.00003 0.00035 0.00037 1.81738 A25 1.91335 0.00002 -0.00044 0.00037 -0.00009 1.91326 A26 1.91479 0.00003 0.00008 0.00019 0.00027 1.91506 A27 1.97330 0.00005 0.00291 0.00039 0.00331 1.97661 A28 1.94269 -0.00004 -0.00054 -0.00039 -0.00092 1.94177 A29 1.81699 -0.00001 0.00006 0.00005 0.00010 1.81709 A30 1.90139 -0.00005 -0.00208 -0.00064 -0.00272 1.89868 A31 1.90915 -0.00002 0.00052 -0.00097 -0.00045 1.90870 A32 1.90158 0.00003 -0.00002 0.00075 0.00073 1.90231 A33 1.92001 0.00006 0.00016 0.00075 0.00089 1.92090 A34 1.87945 -0.00003 -0.00030 -0.00091 -0.00121 1.87824 A35 1.92747 -0.00001 -0.00022 0.00024 0.00002 1.92749 A36 1.92554 -0.00002 -0.00013 0.00010 -0.00003 1.92551 A37 1.92168 -0.00003 -0.00005 -0.00033 -0.00039 1.92129 A38 1.90627 0.00002 0.00058 0.00060 0.00118 1.90745 A39 1.90531 -0.00003 -0.00061 -0.00082 -0.00143 1.90388 A40 1.92591 0.00004 0.00042 0.00084 0.00126 1.92717 A41 1.92656 -0.00002 -0.00042 -0.00044 -0.00086 1.92570 A42 1.87742 0.00002 0.00009 0.00016 0.00024 1.87766 A43 1.93846 0.00002 0.00044 -0.00052 -0.00012 1.93834 A44 2.32500 0.00001 -0.00015 0.00029 0.00010 2.32510 A45 2.01956 -0.00003 -0.00009 0.00016 0.00003 2.01960 A46 1.93837 -0.00001 0.00010 -0.00017 -0.00013 1.93824 A47 2.32544 -0.00003 0.00073 -0.00057 0.00012 2.32556 A48 2.01932 0.00004 -0.00072 0.00071 -0.00005 2.01927 A49 1.91353 -0.00004 -0.00048 0.00042 -0.00005 1.91348 D1 -1.02593 0.00000 0.00018 -0.00110 -0.00092 -1.02685 D2 -3.14033 0.00000 0.00002 -0.00173 -0.00171 3.14114 D3 1.00524 -0.00005 0.00109 -0.00256 -0.00147 1.00376 D4 2.12801 -0.00002 -0.00207 0.00119 -0.00087 2.12713 D5 0.01361 -0.00002 -0.00224 0.00057 -0.00166 0.01194 D6 -2.12401 -0.00006 -0.00116 -0.00026 -0.00143 -2.12544 D7 -0.00254 -0.00002 -0.00026 0.00315 0.00289 0.00035 D8 -3.12818 -0.00001 -0.00206 0.00111 -0.00096 -3.12915 D9 3.12580 0.00000 0.00212 0.00068 0.00281 3.12861 D10 0.00015 0.00001 0.00032 -0.00136 -0.00104 -0.00089 D11 -1.15567 0.00000 0.00075 -0.00416 -0.00341 -1.15908 D12 0.98221 -0.00002 -0.00071 -0.00444 -0.00515 0.97706 D13 3.00100 0.00002 0.00022 -0.00438 -0.00416 2.99684 D14 0.98364 0.00002 0.00150 -0.00323 -0.00173 0.98191 D15 3.12152 0.00000 0.00004 -0.00351 -0.00347 3.11805 D16 -1.14287 0.00005 0.00097 -0.00345 -0.00249 -1.14536 D17 3.10921 0.00000 0.00102 -0.00382 -0.00281 3.10640 D18 -1.03609 -0.00002 -0.00044 -0.00411 -0.00455 -1.04064 D19 0.98270 0.00003 0.00048 -0.00404 -0.00356 0.97914 D20 -0.95328 0.00008 -0.00268 -0.00115 -0.00384 -0.95712 D21 -3.07061 0.00004 -0.00354 -0.00237 -0.00591 -3.07652 D22 1.16424 0.00001 -0.00363 -0.00243 -0.00606 1.15818 D23 1.05421 0.00003 -0.00260 -0.00163 -0.00424 1.04997 D24 -1.06312 -0.00002 -0.00346 -0.00284 -0.00631 -1.06943 D25 -3.11146 -0.00004 -0.00355 -0.00291 -0.00646 -3.11791 D26 -3.10922 0.00000 -0.00264 -0.00226 -0.00490 -3.11412 D27 1.05663 -0.00004 -0.00350 -0.00347 -0.00697 1.04967 D28 -0.99170 -0.00006 -0.00358 -0.00354 -0.00712 -0.99882 D29 1.02536 0.00003 0.00130 -0.00126 0.00004 1.02540 D30 -2.13108 0.00002 0.00302 0.00065 0.00366 -2.12742 D31 3.14066 0.00006 0.00130 -0.00065 0.00065 3.14131 D32 -0.01578 0.00005 0.00301 0.00126 0.00426 -0.01152 D33 -1.00555 0.00005 0.00057 -0.00095 -0.00038 -1.00592 D34 2.12119 0.00004 0.00229 0.00096 0.00324 2.12443 D35 -0.96715 -0.00009 -0.00196 -0.00456 -0.00653 -0.97368 D36 1.17118 -0.00010 -0.00287 -0.00468 -0.00756 1.16362 D37 -2.98582 -0.00011 -0.00349 -0.00510 -0.00859 -2.99441 D38 -3.10961 -0.00001 -0.00110 -0.00374 -0.00484 -3.11444 D39 -0.97128 -0.00002 -0.00201 -0.00385 -0.00587 -0.97715 D40 1.15491 -0.00003 -0.00263 -0.00427 -0.00690 1.14801 D41 1.04856 -0.00002 -0.00183 -0.00370 -0.00553 1.04303 D42 -3.09629 -0.00003 -0.00274 -0.00382 -0.00657 -3.10286 D43 -0.97011 -0.00004 -0.00336 -0.00424 -0.00759 -0.97770 D44 3.08842 0.00004 -0.00177 -0.00225 -0.00402 3.08440 D45 -1.14448 0.00001 -0.00185 -0.00346 -0.00531 -1.14979 D46 0.96837 0.00003 -0.00193 -0.00240 -0.00433 0.96404 D47 1.07918 0.00004 -0.00109 -0.00183 -0.00292 1.07625 D48 3.12946 0.00001 -0.00117 -0.00305 -0.00421 3.12525 D49 -1.04088 0.00003 -0.00125 -0.00198 -0.00323 -1.04410 D50 -1.03856 -0.00002 -0.00260 -0.00289 -0.00549 -1.04404 D51 1.01173 -0.00006 -0.00268 -0.00410 -0.00678 1.00495 D52 3.12457 -0.00003 -0.00276 -0.00304 -0.00579 3.11878 D53 -0.01025 0.00001 0.00200 0.00580 0.00781 -0.00244 D54 -2.13190 -0.00002 0.00256 0.00557 0.00814 -2.12376 D55 2.10556 0.00007 0.00524 0.00648 0.01172 2.11729 D56 2.11024 -0.00001 0.00009 0.00613 0.00622 2.11645 D57 -0.01141 -0.00004 0.00065 0.00589 0.00654 -0.00487 D58 -2.05714 0.00004 0.00332 0.00680 0.01013 -2.04701 D59 -2.12761 0.00000 0.00058 0.00645 0.00703 -2.12058 D60 2.03393 -0.00002 0.00114 0.00622 0.00736 2.04128 D61 -0.01180 0.00006 0.00382 0.00713 0.01095 -0.00086 D62 -2.07851 -0.00009 -0.00312 -0.00557 -0.00868 -2.08719 D63 1.08388 -0.00006 -0.00905 -0.00074 -0.00978 1.07410 D64 2.07051 -0.00005 -0.00247 -0.00586 -0.00833 2.06218 D65 -1.05028 -0.00003 -0.00840 -0.00103 -0.00943 -1.05971 D66 -0.00423 -0.00006 -0.00203 -0.00557 -0.00760 -0.01183 D67 -3.12503 -0.00003 -0.00795 -0.00074 -0.00869 -3.13372 D68 2.10011 0.00000 -0.00360 -0.00617 -0.00977 2.09034 D69 -1.05333 -0.00015 -0.00528 -0.00940 -0.01469 -1.06801 D70 0.02478 -0.00005 -0.00461 -0.00685 -0.01146 0.01332 D71 -3.12866 -0.00020 -0.00629 -0.01008 -0.01638 3.13815 D72 -2.04938 0.00003 -0.00302 -0.00613 -0.00915 -2.05853 D73 1.08037 -0.00012 -0.00470 -0.00936 -0.01407 1.06630 D74 -0.01060 -0.00001 0.00262 0.00369 0.00631 -0.00429 D75 2.09496 0.00003 0.00358 0.00476 0.00835 2.10331 D76 -2.11538 0.00006 0.00369 0.00521 0.00890 -2.10649 D77 -2.11968 -0.00002 0.00202 0.00426 0.00628 -2.11340 D78 -0.01412 0.00002 0.00298 0.00533 0.00831 -0.00581 D79 2.05872 0.00005 0.00309 0.00577 0.00886 2.06759 D80 2.08781 0.00004 0.00261 0.00517 0.00778 2.09559 D81 -2.08981 0.00008 0.00357 0.00624 0.00981 -2.08000 D82 -0.01697 0.00012 0.00368 0.00668 0.01037 -0.00660 D83 0.02026 0.00003 -0.00084 0.00144 0.00060 0.02086 D84 -3.13815 0.00001 0.00394 -0.00247 0.00149 -3.13667 D85 -0.02857 0.00001 0.00353 0.00358 0.00711 -0.02146 D86 3.12260 0.00013 0.00489 0.00620 0.01108 3.13368 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.056410 0.001800 NO RMS Displacement 0.007332 0.001200 NO Predicted change in Energy=-1.508161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087067 0.581319 -0.471301 2 6 0 -0.613386 0.459646 -0.190560 3 6 0 -1.482958 2.886934 -0.250063 4 6 0 -2.540116 1.846414 -0.502025 5 1 0 -2.686145 -0.321376 -0.616533 6 1 0 -3.573329 2.157100 -0.677451 7 6 0 0.110229 1.238766 -1.299285 8 1 0 -0.048119 0.727109 -2.284056 9 6 0 -0.410948 2.697111 -1.333170 10 1 0 -0.838452 2.952705 -2.337585 11 1 0 -1.888304 3.928481 -0.281927 12 1 0 -0.264448 -0.602491 -0.170397 13 6 0 -0.857539 2.584851 1.119027 14 1 0 -0.022880 3.306515 1.313456 15 1 0 -1.630096 2.738249 1.914292 16 6 0 -0.340039 1.150316 1.152787 17 1 0 0.761543 1.136788 1.358627 18 1 0 -0.843666 0.574321 1.969534 19 6 0 1.593777 1.382994 -1.054005 20 6 0 0.824674 3.535302 -1.102728 21 8 0 1.959571 2.729709 -0.963745 22 8 0 1.017736 4.737736 -1.032385 23 8 0 2.503968 0.578617 -0.941549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505110 0.000000 3 C 2.393691 2.579035 0.000000 4 C 1.344122 2.394248 1.504577 0.000000 5 H 1.093089 2.255610 3.446043 2.175718 0.000000 6 H 2.175903 3.446690 2.254987 1.093082 2.633182 7 C 2.438423 1.536203 2.521025 2.833583 3.274126 8 H 2.732150 2.184900 3.295563 3.261676 3.292284 9 C 2.833508 2.520473 1.535694 2.438820 3.847252 10 H 3.265811 3.297834 2.185740 2.736571 4.134681 11 H 3.358402 3.696834 1.118097 2.192785 4.337026 12 H 2.194058 1.118167 3.696917 3.359431 2.478443 13 C 2.838137 2.508211 1.535191 2.450340 3.847352 14 H 3.856543 3.273443 2.180016 3.429919 4.896879 15 H 3.248419 3.264373 2.174440 2.731684 4.108725 16 C 2.452249 1.535033 2.508006 2.839594 3.286424 17 H 3.431001 2.179205 3.269355 3.855717 4.232500 18 H 2.739301 2.175358 3.268560 3.256496 3.299203 19 C 3.811934 2.543556 3.517735 4.196250 4.627525 20 C 4.195587 3.515640 2.544127 3.812479 5.237957 21 O 4.607967 3.517259 3.519243 4.608751 5.568874 22 O 5.218277 4.655243 3.207953 4.615121 6.283811 23 O 4.615056 3.208744 4.658547 5.219509 5.277584 6 7 8 9 10 6 H 0.000000 7 C 3.846896 0.000000 8 H 4.129546 1.121000 0.000000 9 C 3.274481 1.549046 2.217372 0.000000 10 H 3.296753 2.217126 2.362365 1.121132 0.000000 11 H 2.476598 3.501959 4.200427 2.191795 2.506004 12 H 4.338333 2.192031 2.506429 3.501553 4.203046 13 C 3.284177 2.932022 3.960725 2.495058 3.476183 14 H 4.229722 3.334625 4.426745 2.743465 3.757717 15 H 3.291052 3.950223 4.916652 3.469009 4.330260 16 C 3.849356 2.494639 3.475084 2.928751 3.959762 17 H 4.896710 2.738450 3.754003 3.324923 4.418090 18 H 4.118589 3.469377 4.330042 3.949852 4.920163 19 C 5.238321 1.510589 2.153842 2.413247 3.166593 20 C 4.628469 2.413118 3.169109 1.510771 2.151808 21 O 5.569814 2.399076 3.128011 2.399354 3.125076 22 O 5.278592 3.624582 4.334497 2.509136 2.887095 23 O 6.284496 2.508736 2.887477 3.624654 4.330933 11 12 13 14 15 11 H 0.000000 12 H 4.814463 0.000000 13 C 2.197838 3.489057 0.000000 14 H 2.532173 4.188138 1.120383 0.000000 15 H 2.511315 4.167909 1.119295 1.807504 0.000000 16 C 3.489087 2.197467 1.525396 2.185314 2.183041 17 H 4.184096 2.532916 2.185342 2.307612 2.931446 18 H 4.172617 2.509917 2.183067 2.927287 2.303065 19 C 4.381837 2.859355 3.489338 3.452302 4.587032 20 C 2.861565 4.379127 2.944383 2.570727 3.970340 21 O 4.087552 4.084020 3.506428 3.073835 4.600965 22 O 3.108561 5.559230 3.574933 2.938409 4.437552 23 O 5.563159 3.107059 4.423876 4.348728 5.469033 16 17 18 19 20 16 C 0.000000 17 H 1.120731 0.000000 18 H 1.119145 1.807283 0.000000 19 C 2.943419 2.563986 3.966972 0.000000 20 C 3.483111 3.437313 4.581436 2.286115 0.000000 21 O 3.501771 3.060405 4.594340 1.398426 1.398674 22 O 4.414534 4.330058 5.459886 3.403908 1.219865 23 O 3.577913 2.939117 4.436336 1.219883 3.404114 21 22 23 21 O 0.000000 22 O 2.218995 0.000000 23 O 2.219021 4.417625 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 -2.341644 -0.677287 -0.659441 2 6 0 -1.120218 -1.291071 -0.029566 3 6 0 -1.125424 1.287951 -0.036219 4 6 0 -2.344284 0.666828 -0.662588 5 1 0 -3.130670 -1.324134 -1.051703 6 1 0 -3.135282 1.309034 -1.058467 7 6 0 0.089199 -0.775800 -0.824378 8 1 0 0.055763 -1.184003 -1.867879 9 6 0 0.086710 0.773242 -0.826260 10 1 0 0.057043 1.178359 -1.871218 11 1 0 -1.155144 2.405522 -0.053326 12 1 0 -1.144969 -2.408913 -0.040304 13 6 0 -1.031588 0.765084 1.404135 14 1 0 -0.099593 1.161498 1.883195 15 1 0 -1.903941 1.151342 1.989476 16 6 0 -1.024873 -0.760294 1.407623 17 1 0 -0.086260 -1.146075 1.883245 18 1 0 -1.889736 -1.151653 2.000358 19 6 0 1.413459 -1.141634 -0.196382 20 6 0 1.409503 1.144478 -0.197904 21 8 0 2.146359 0.002762 0.133483 22 8 0 1.945516 2.211180 0.052910 23 8 0 1.954092 -2.206437 0.052668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961001 0.9030923 0.6743356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3649434104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003604 0.000298 0.003289 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159906616697 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9966 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 0.000471348 0.000028379 0.000291651 2 6 -0.000407272 0.000119974 -0.000101628 3 6 -0.000081582 -0.000083237 0.000197089 4 6 0.000259027 -0.000057189 -0.000105499 5 1 0.000001606 0.000001597 -0.000014319 6 1 -0.000034688 -0.000050054 0.000012702 7 6 -0.000322759 -0.000256081 0.000023989 8 1 0.000111806 0.000038252 -0.000042692 9 6 0.000014696 0.000171137 -0.000493381 10 1 -0.000118448 -0.000056010 0.000038406 11 1 0.000004540 0.000034258 -0.000018585 12 1 -0.000117895 0.000015004 -0.000046262 13 6 -0.000193325 -0.000090483 -0.000015358 14 1 0.000107389 0.000074240 -0.000026396 15 1 0.000076674 0.000007904 0.000021286 16 6 -0.000063892 -0.000011218 0.000011911 17 1 -0.000012799 0.000023206 0.000013787 18 1 -0.000037387 -0.000010441 -0.000019149 19 6 0.000135038 0.000021829 -0.000025456 20 6 0.000166203 -0.000042098 0.000498862 21 8 -0.000024810 0.000106162 -0.000116424 22 8 0.000023330 0.000009826 -0.000115141 23 8 0.000043200 0.000005041 0.000030608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498862 RMS 0.000149829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539070 RMS 0.000062746 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 15 DE= -1.30D-05 DEPred=-1.51D-05 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 1.2599D+00 1.9326D-01 Trust test= 8.59D-01 RLast= 6.44D-02 DXMaxT set to 7.49D-01 ITU= 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00337 0.00524 0.00631 0.01206 0.01398 Eigenvalues --- 0.01509 0.01701 0.02091 0.02896 0.03062 Eigenvalues --- 0.03297 0.03881 0.04445 0.04645 0.04677 Eigenvalues --- 0.05051 0.05114 0.05234 0.05306 0.05666 Eigenvalues --- 0.05984 0.06451 0.07564 0.07928 0.07996 Eigenvalues --- 0.08132 0.08443 0.08953 0.09604 0.10607 Eigenvalues --- 0.12023 0.15106 0.15769 0.16015 0.19130 Eigenvalues --- 0.21862 0.22105 0.24566 0.25312 0.26019 Eigenvalues --- 0.26660 0.27108 0.27800 0.29254 0.29744 Eigenvalues --- 0.30610 0.32775 0.34862 0.36635 0.36776 Eigenvalues --- 0.37120 0.37227 0.37232 0.37249 0.37260 Eigenvalues --- 0.37307 0.37444 0.38527 0.43273 0.50199 Eigenvalues --- 0.55034 0.85454 1.12960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.47067965D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85361 0.25999 -0.12271 0.02065 -0.01153 Iteration 1 RMS(Cart)= 0.00107731 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84424 -0.00054 -0.00022 -0.00138 -0.00160 2.84264 R2 2.54002 -0.00008 0.00007 -0.00069 -0.00062 2.53941 R3 2.06564 0.00000 0.00002 0.00003 0.00005 2.06569 R4 2.90300 0.00004 0.00034 -0.00015 0.00019 2.90319 R5 2.11303 -0.00005 0.00003 -0.00008 -0.00005 2.11298 R6 2.90079 -0.00001 0.00020 -0.00029 -0.00010 2.90069 R7 2.84324 -0.00011 0.00020 -0.00036 -0.00016 2.84308 R8 2.90204 0.00007 0.00042 -0.00009 0.00033 2.90237 R9 2.11290 0.00003 0.00005 0.00006 0.00010 2.11300 R10 2.90109 -0.00006 0.00032 -0.00037 -0.00005 2.90104 R11 2.06562 0.00002 0.00000 0.00009 0.00009 2.06572 R12 2.11838 0.00000 0.00003 0.00003 0.00006 2.11844 R13 2.92727 0.00005 0.00018 0.00031 0.00049 2.92777 R14 2.85460 0.00021 0.00022 0.00035 0.00056 2.85516 R15 2.11863 0.00000 0.00008 -0.00006 0.00003 2.11866 R16 2.85494 0.00017 0.00036 0.00023 0.00058 2.85553 R17 2.11722 0.00012 -0.00019 0.00044 0.00025 2.11747 R18 2.11516 -0.00004 0.00007 -0.00013 -0.00006 2.11510 R19 2.88258 -0.00005 0.00015 -0.00046 -0.00031 2.88227 R20 2.11787 -0.00001 0.00009 -0.00014 -0.00006 2.11782 R21 2.11488 0.00001 0.00001 0.00008 0.00010 2.11498 R22 2.64264 0.00006 0.00004 -0.00006 -0.00002 2.64262 R23 2.30525 0.00003 -0.00002 0.00004 0.00002 2.30527 R24 2.64311 -0.00008 -0.00004 -0.00015 -0.00019 2.64292 R25 2.30521 0.00001 0.00001 0.00017 0.00018 2.30539 A1 1.99366 0.00007 -0.00003 0.00001 -0.00002 1.99364 A2 2.08821 -0.00003 0.00004 -0.00007 -0.00004 2.08818 A3 2.20124 -0.00004 0.00000 0.00008 0.00008 2.20132 A4 1.86041 0.00004 -0.00009 0.00066 0.00058 1.86099 A5 1.96676 -0.00004 -0.00009 -0.00067 -0.00076 1.96600 A6 1.87676 -0.00004 -0.00011 -0.00047 -0.00058 1.87618 A7 1.92600 -0.00001 -0.00002 0.00012 0.00009 1.92609 A8 1.89603 0.00004 0.00036 0.00008 0.00044 1.89647 A9 1.93483 0.00002 -0.00004 0.00030 0.00026 1.93509 A10 1.86177 -0.00006 0.00014 -0.00048 -0.00034 1.86143 A11 1.96571 0.00008 0.00011 -0.00005 0.00006 1.96577 A12 1.87497 -0.00006 -0.00024 0.00064 0.00040 1.87537 A13 1.92636 -0.00004 -0.00015 0.00003 -0.00012 1.92624 A14 1.89681 0.00009 0.00012 -0.00010 0.00002 1.89683 A15 1.93522 -0.00001 0.00002 -0.00004 -0.00002 1.93520 A16 1.99353 0.00002 0.00006 0.00018 0.00024 1.99377 A17 2.20159 -0.00007 -0.00008 -0.00026 -0.00034 2.20125 A18 2.08801 0.00005 0.00002 0.00008 0.00010 2.08810 A19 1.91346 0.00004 -0.00013 0.00074 0.00062 1.91408 A20 1.91217 -0.00002 0.00000 0.00018 0.00018 1.91235 A21 1.97560 0.00006 0.00027 -0.00027 0.00000 1.97560 A22 1.94224 0.00000 0.00012 -0.00011 0.00001 1.94225 A23 1.90175 -0.00003 -0.00015 -0.00043 -0.00058 1.90117 A24 1.81738 -0.00005 -0.00010 -0.00017 -0.00027 1.81711 A25 1.91326 -0.00005 -0.00011 -0.00060 -0.00071 1.91255 A26 1.91506 0.00000 -0.00002 -0.00011 -0.00012 1.91494 A27 1.97661 -0.00003 0.00000 -0.00029 -0.00029 1.97632 A28 1.94177 0.00000 0.00012 0.00013 0.00025 1.94201 A29 1.81709 0.00001 -0.00003 0.00000 -0.00004 1.81706 A30 1.89868 0.00008 0.00004 0.00088 0.00093 1.89960 A31 1.90870 -0.00001 0.00011 -0.00042 -0.00031 1.90839 A32 1.90231 0.00005 -0.00007 0.00073 0.00066 1.90297 A33 1.92090 -0.00004 -0.00012 0.00012 0.00000 1.92091 A34 1.87824 -0.00001 0.00010 -0.00021 -0.00011 1.87812 A35 1.92749 0.00003 -0.00007 -0.00027 -0.00034 1.92715 A36 1.92551 -0.00002 0.00005 0.00006 0.00011 1.92562 A37 1.92129 0.00003 0.00004 -0.00020 -0.00015 1.92113 A38 1.90745 0.00000 -0.00003 0.00028 0.00026 1.90771 A39 1.90388 -0.00002 0.00009 -0.00024 -0.00015 1.90373 A40 1.92717 -0.00002 -0.00013 -0.00002 -0.00016 1.92701 A41 1.92570 -0.00001 0.00010 -0.00013 -0.00003 1.92567 A42 1.87766 0.00001 -0.00007 0.00032 0.00024 1.87790 A43 1.93834 0.00000 0.00012 0.00004 0.00016 1.93850 A44 2.32510 0.00004 -0.00009 0.00018 0.00010 2.32520 A45 2.01960 -0.00004 -0.00003 -0.00023 -0.00026 2.01934 A46 1.93824 0.00001 0.00002 0.00002 0.00004 1.93829 A47 2.32556 0.00000 0.00012 -0.00010 0.00003 2.32559 A48 2.01927 -0.00001 -0.00017 0.00005 -0.00012 2.01915 A49 1.91348 0.00003 -0.00003 0.00010 0.00007 1.91354 D1 -1.02685 0.00000 -0.00001 0.00103 0.00102 -1.02583 D2 3.14114 0.00002 0.00013 0.00084 0.00097 -3.14107 D3 1.00376 0.00004 0.00031 0.00122 0.00153 1.00530 D4 2.12713 -0.00003 -0.00050 -0.00029 -0.00079 2.12635 D5 0.01194 -0.00001 -0.00036 -0.00047 -0.00083 0.01111 D6 -2.12544 0.00001 -0.00018 -0.00010 -0.00027 -2.12571 D7 0.00035 -0.00005 -0.00027 -0.00107 -0.00135 -0.00100 D8 -3.12915 -0.00001 -0.00042 -0.00036 -0.00078 -3.12992 D9 3.12861 -0.00002 0.00026 0.00034 0.00059 3.12920 D10 -0.00089 0.00002 0.00011 0.00105 0.00116 0.00027 D11 -1.15908 -0.00001 0.00067 -0.00163 -0.00096 -1.16004 D12 0.97706 0.00001 0.00074 -0.00117 -0.00043 0.97663 D13 2.99684 -0.00004 0.00077 -0.00142 -0.00066 2.99618 D14 0.98191 -0.00004 0.00049 -0.00196 -0.00147 0.98044 D15 3.11805 -0.00002 0.00056 -0.00150 -0.00094 3.11711 D16 -1.14536 -0.00006 0.00059 -0.00175 -0.00117 -1.14653 D17 3.10640 0.00000 0.00067 -0.00147 -0.00080 3.10560 D18 -1.04064 0.00002 0.00073 -0.00101 -0.00028 -1.04091 D19 0.97914 -0.00002 0.00076 -0.00126 -0.00050 0.97864 D20 -0.95712 -0.00004 0.00001 -0.00189 -0.00188 -0.95900 D21 -3.07652 -0.00003 0.00016 -0.00192 -0.00176 -3.07827 D22 1.15818 -0.00004 0.00021 -0.00233 -0.00211 1.15607 D23 1.04997 0.00001 0.00003 -0.00132 -0.00129 1.04869 D24 -1.06943 0.00001 0.00018 -0.00134 -0.00116 -1.07059 D25 -3.11791 0.00000 0.00024 -0.00175 -0.00152 -3.11943 D26 -3.11412 0.00003 0.00022 -0.00093 -0.00072 -3.11484 D27 1.04967 0.00004 0.00037 -0.00096 -0.00059 1.04907 D28 -0.99882 0.00002 0.00042 -0.00137 -0.00095 -0.99977 D29 1.02540 0.00005 0.00007 0.00131 0.00138 1.02679 D30 -2.12742 0.00002 0.00021 0.00064 0.00085 -2.12658 D31 3.14131 0.00002 0.00005 0.00099 0.00105 -3.14083 D32 -0.01152 -0.00002 0.00019 0.00033 0.00051 -0.01100 D33 -1.00592 0.00001 -0.00001 0.00136 0.00134 -1.00458 D34 2.12443 -0.00003 0.00012 0.00069 0.00081 2.12524 D35 -0.97368 0.00006 0.00074 -0.00108 -0.00034 -0.97402 D36 1.16362 0.00003 0.00080 -0.00137 -0.00057 1.16305 D37 -2.99441 0.00010 0.00085 -0.00051 0.00034 -2.99407 D38 -3.11444 0.00002 0.00060 -0.00073 -0.00014 -3.11458 D39 -0.97715 -0.00002 0.00066 -0.00103 -0.00037 -0.97752 D40 1.14801 0.00006 0.00071 -0.00017 0.00054 1.14855 D41 1.04303 0.00000 0.00059 -0.00064 -0.00005 1.04298 D42 -3.10286 -0.00003 0.00065 -0.00093 -0.00028 -3.10314 D43 -0.97770 0.00004 0.00070 -0.00007 0.00063 -0.97707 D44 3.08440 -0.00006 0.00016 -0.00271 -0.00255 3.08185 D45 -1.14979 -0.00005 0.00030 -0.00279 -0.00249 -1.15228 D46 0.96404 -0.00007 0.00025 -0.00218 -0.00193 0.96211 D47 1.07625 -0.00001 0.00006 -0.00243 -0.00236 1.07389 D48 3.12525 0.00001 0.00020 -0.00250 -0.00230 3.12295 D49 -1.04410 -0.00002 0.00015 -0.00189 -0.00174 -1.04585 D50 -1.04404 -0.00001 0.00016 -0.00237 -0.00222 -1.04626 D51 1.00495 0.00000 0.00030 -0.00245 -0.00215 1.00280 D52 3.11878 -0.00002 0.00024 -0.00184 -0.00160 3.11718 D53 -0.00244 0.00002 -0.00092 0.00153 0.00062 -0.00182 D54 -2.12376 0.00006 -0.00090 0.00198 0.00108 -2.12268 D55 2.11729 -0.00004 -0.00099 0.00088 -0.00011 2.11718 D56 2.11645 0.00006 -0.00100 0.00252 0.00152 2.11797 D57 -0.00487 0.00010 -0.00098 0.00297 0.00199 -0.00288 D58 -2.04701 0.00000 -0.00107 0.00187 0.00079 -2.04621 D59 -2.12058 -0.00001 -0.00117 0.00186 0.00069 -2.11990 D60 2.04128 0.00003 -0.00116 0.00231 0.00115 2.04243 D61 -0.00086 -0.00007 -0.00125 0.00121 -0.00004 -0.00089 D62 -2.08719 0.00006 0.00054 -0.00145 -0.00091 -2.08810 D63 1.07410 0.00003 -0.00028 -0.00073 -0.00100 1.07310 D64 2.06218 -0.00001 0.00063 -0.00191 -0.00128 2.06091 D65 -1.05971 -0.00003 -0.00019 -0.00118 -0.00137 -1.06108 D66 -0.01183 0.00003 0.00062 -0.00148 -0.00087 -0.01269 D67 -3.13372 0.00000 -0.00020 -0.00076 -0.00096 -3.13468 D68 2.09034 0.00002 0.00140 -0.00150 -0.00010 2.09024 D69 -1.06801 -0.00010 0.00026 -0.00386 -0.00360 -1.07161 D70 0.01332 0.00009 0.00156 -0.00062 0.00093 0.01425 D71 3.13815 -0.00002 0.00042 -0.00298 -0.00257 3.13558 D72 -2.05853 0.00005 0.00142 -0.00119 0.00023 -2.05831 D73 1.06630 -0.00007 0.00028 -0.00355 -0.00328 1.06302 D74 -0.00429 -0.00001 -0.00034 0.00223 0.00189 -0.00240 D75 2.10331 0.00000 -0.00043 0.00244 0.00202 2.10532 D76 -2.10649 0.00000 -0.00054 0.00273 0.00220 -2.10429 D77 -2.11340 0.00001 -0.00036 0.00285 0.00250 -2.11090 D78 -0.00581 0.00002 -0.00045 0.00307 0.00262 -0.00319 D79 2.06759 0.00002 -0.00056 0.00336 0.00280 2.07039 D80 2.09559 0.00002 -0.00047 0.00325 0.00278 2.09838 D81 -2.08000 0.00003 -0.00056 0.00346 0.00291 -2.07709 D82 -0.00660 0.00003 -0.00067 0.00376 0.00309 -0.00352 D83 0.02086 0.00003 0.00035 0.00115 0.00150 0.02236 D84 -3.13667 0.00005 0.00101 0.00057 0.00158 -3.13508 D85 -0.02146 -0.00008 -0.00123 -0.00030 -0.00153 -0.02299 D86 3.13368 0.00002 -0.00031 0.00161 0.00130 3.13498 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.004856 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-2.383321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086783 0.581145 -0.470608 2 6 0 -0.613787 0.459693 -0.190727 3 6 0 -1.482946 2.886704 -0.249728 4 6 0 -2.539653 1.845939 -0.502066 5 1 0 -2.685638 -0.321628 -0.616485 6 1 0 -3.572965 2.156243 -0.677888 7 6 0 0.110035 1.238993 -1.299328 8 1 0 -0.047174 0.727509 -2.284406 9 6 0 -0.411249 2.697570 -1.333512 10 1 0 -0.839551 2.952959 -2.337654 11 1 0 -1.888635 3.928188 -0.281204 12 1 0 -0.265496 -0.602637 -0.171070 13 6 0 -0.856776 2.584590 1.118981 14 1 0 -0.020690 3.305235 1.311816 15 1 0 -1.627841 2.739614 1.915334 16 6 0 -0.340916 1.149648 1.153025 17 1 0 0.760398 1.135071 1.360068 18 1 0 -0.846235 0.573992 1.969036 19 6 0 1.593746 1.383703 -1.053480 20 6 0 0.824548 3.535928 -1.102593 21 8 0 1.959518 2.730488 -0.964329 22 8 0 1.018021 4.738521 -1.034485 23 8 0 2.504076 0.579649 -0.939741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504261 0.000000 3 C 2.393535 2.578624 0.000000 4 C 1.343796 2.393235 1.504492 0.000000 5 H 1.093117 2.254839 3.445921 2.175488 0.000000 6 H 2.175462 3.445626 2.255011 1.093131 2.632672 7 C 2.438350 1.536301 2.520754 2.832818 3.273774 8 H 2.733366 2.185467 3.295979 3.261913 3.293044 9 C 2.833950 2.520926 1.535869 2.438582 3.847405 10 H 3.266030 3.297975 2.185814 2.735913 4.134413 11 H 3.358249 3.696468 1.118152 2.192798 4.336884 12 H 2.192749 1.118141 3.696467 3.358106 2.476782 13 C 2.837870 2.507901 1.535164 2.450607 3.847426 14 H 3.855703 3.272080 2.179858 3.429998 4.896369 15 H 3.249975 3.265247 2.174885 2.733840 4.110990 16 C 2.451006 1.534981 2.507850 2.838766 3.285352 17 H 3.429963 2.179331 3.269901 3.855284 4.231299 18 H 2.736946 2.175241 3.267561 3.254514 3.297038 19 C 3.811842 2.543883 3.517252 4.195559 4.627337 20 C 4.195950 3.516181 2.544287 3.812420 5.238172 21 O 4.608252 3.518076 3.519320 4.608541 5.569010 22 O 5.219343 4.656511 3.209346 4.616009 6.284657 23 O 4.614767 3.208813 4.657786 5.218645 5.277303 6 7 8 9 10 6 H 0.000000 7 C 3.846040 0.000000 8 H 4.129574 1.121031 0.000000 9 C 3.274039 1.549307 2.217632 0.000000 10 H 3.295623 2.217547 2.362906 1.121146 0.000000 11 H 2.476714 3.501861 4.200969 2.191904 2.506120 12 H 4.336777 2.192165 2.506620 3.501982 4.203080 13 C 3.284799 2.931480 3.960714 2.495192 3.476251 14 H 4.230574 3.332344 4.424725 2.742180 3.756763 15 H 3.293726 3.950459 4.917814 3.469418 4.330684 16 C 3.848586 2.495069 3.475690 2.929825 3.960480 17 H 4.896334 2.739736 3.755059 3.327090 4.420147 18 H 4.116404 3.469709 4.330570 3.950395 4.920072 19 C 5.237632 1.510888 2.153693 2.413435 3.167428 20 C 4.628393 2.413534 3.169196 1.511079 2.152778 21 O 5.569575 2.399451 3.127514 2.399565 3.125748 22 O 5.279439 3.625090 4.334186 2.509524 2.887396 23 O 6.283681 2.509078 2.887710 3.624881 4.332044 11 12 13 14 15 11 H 0.000000 12 H 4.814051 0.000000 13 C 2.197841 3.488877 0.000000 14 H 2.532785 4.186925 1.120515 0.000000 15 H 2.511076 4.168897 1.119264 1.807511 0.000000 16 C 3.488944 2.197593 1.525231 2.185020 2.182952 17 H 4.184812 2.533075 2.185058 2.306955 2.930283 18 H 4.171428 2.510331 2.182936 2.927994 2.302978 19 C 4.381529 2.860241 3.488091 3.448669 4.585954 20 C 2.861802 4.379915 2.944025 2.568466 3.969409 21 O 4.087716 4.085298 3.506134 3.071220 4.600183 22 O 3.110099 5.560654 3.576548 2.939109 4.438203 23 O 5.562580 3.107923 4.421929 4.344281 5.467142 16 17 18 19 20 16 C 0.000000 17 H 1.120701 0.000000 18 H 1.119197 1.807462 0.000000 19 C 2.943869 2.565443 3.967965 0.000000 20 C 3.484315 3.439902 4.582520 2.286078 0.000000 21 O 3.503460 3.063668 4.596450 1.398415 1.398573 22 O 4.417230 4.334179 5.462590 3.403913 1.219959 23 O 3.577506 2.939052 4.436845 1.219894 3.403957 21 22 23 21 O 0.000000 22 O 2.218905 0.000000 23 O 2.218841 4.417415 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 -2.342464 -0.674365 -0.659513 2 6 0 -1.122161 -1.289689 -0.030991 3 6 0 -1.124069 1.288931 -0.035019 4 6 0 -2.343192 0.669427 -0.662275 5 1 0 -3.131886 -1.320068 -1.052941 6 1 0 -3.133471 1.312598 -1.058161 7 6 0 0.088169 -0.775161 -0.825084 8 1 0 0.055507 -1.182698 -1.868902 9 6 0 0.087632 0.774146 -0.826011 10 1 0 0.057694 1.180206 -1.870610 11 1 0 -1.152862 2.406598 -0.050953 12 1 0 -1.148785 -2.407445 -0.043301 13 6 0 -1.030232 0.764522 1.404744 14 1 0 -0.096388 1.158008 1.882926 15 1 0 -1.900600 1.152380 1.991919 16 6 0 -1.027075 -0.760705 1.406820 17 1 0 -0.089889 -1.148937 1.883189 18 1 0 -1.893696 -1.150580 1.998061 19 6 0 1.412067 -1.142728 -0.196616 20 6 0 1.410898 1.143349 -0.196712 21 8 0 2.146640 0.000604 0.133172 22 8 0 1.949229 2.209254 0.052983 23 8 0 1.951249 -2.208161 0.052935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962298 0.9029439 0.6742812 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3595833520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000280 0.000034 0.000572 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159908662021 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9966 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 0.000078245 -0.000319301 -0.000082097 2 6 0.000155662 -0.000042820 -0.000035432 3 6 -0.000053901 0.000048130 0.000087576 4 6 -0.000138094 0.000388441 -0.000011602 5 1 -0.000043616 -0.000002862 0.000024926 6 1 -0.000019477 -0.000018373 0.000018136 7 6 -0.000077279 -0.000058346 0.000057805 8 1 0.000060552 0.000036825 0.000019060 9 6 0.000126556 0.000074112 -0.000166648 10 1 -0.000020482 -0.000034898 0.000083472 11 1 0.000010064 -0.000000428 -0.000013516 12 1 0.000002727 -0.000006628 -0.000028514 13 6 -0.000125710 0.000051999 -0.000020690 14 1 0.000049032 0.000063587 -0.000014972 15 1 0.000041863 0.000011522 -0.000014293 16 6 0.000065716 -0.000063031 0.000074849 17 1 0.000000788 -0.000007191 0.000015916 18 1 -0.000001820 -0.000009159 -0.000029553 19 6 -0.000001189 -0.000035846 -0.000007389 20 6 0.000037968 0.000054717 0.000042861 21 8 -0.000077822 0.000070626 -0.000002394 22 8 -0.000067496 -0.000194174 -0.000001230 23 8 -0.000002287 -0.000006903 0.000003730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388441 RMS 0.000085946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344851 RMS 0.000042935 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 15 16 DE= -2.05D-06 DEPred=-2.38D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.2599D+00 4.3616D-02 Trust test= 8.58D-01 RLast= 1.45D-02 DXMaxT set to 7.49D-01 ITU= 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.00516 0.00632 0.01211 0.01467 Eigenvalues --- 0.01518 0.01871 0.02086 0.02862 0.03161 Eigenvalues --- 0.03281 0.03899 0.04417 0.04627 0.04691 Eigenvalues --- 0.05044 0.05084 0.05199 0.05310 0.05675 Eigenvalues --- 0.05744 0.06423 0.07517 0.07928 0.07977 Eigenvalues --- 0.08103 0.08491 0.08955 0.09607 0.10646 Eigenvalues --- 0.12073 0.15165 0.15748 0.16035 0.19326 Eigenvalues --- 0.21937 0.23319 0.24589 0.25173 0.26275 Eigenvalues --- 0.26966 0.27106 0.27970 0.29330 0.29926 Eigenvalues --- 0.31409 0.34774 0.35798 0.36447 0.36974 Eigenvalues --- 0.37139 0.37223 0.37231 0.37251 0.37315 Eigenvalues --- 0.37362 0.37552 0.40557 0.45997 0.49798 Eigenvalues --- 0.59782 0.86000 1.14068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.49815178D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94494 0.08067 -0.04978 0.01325 0.01092 Iteration 1 RMS(Cart)= 0.00096013 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84264 0.00010 0.00013 0.00002 0.00015 2.84280 R2 2.53941 0.00034 0.00007 0.00050 0.00058 2.53998 R3 2.06569 0.00002 0.00000 0.00006 0.00006 2.06575 R4 2.90319 -0.00006 -0.00004 -0.00021 -0.00025 2.90294 R5 2.11298 0.00001 0.00000 -0.00003 -0.00003 2.11294 R6 2.90069 0.00007 0.00001 0.00013 0.00015 2.90084 R7 2.84308 -0.00001 -0.00004 0.00002 -0.00002 2.84306 R8 2.90237 0.00005 -0.00007 0.00026 0.00019 2.90257 R9 2.11300 0.00000 -0.00002 0.00001 -0.00001 2.11299 R10 2.90104 -0.00002 -0.00004 -0.00007 -0.00011 2.90093 R11 2.06572 0.00001 -0.00002 0.00006 0.00005 2.06576 R12 2.11844 -0.00004 -0.00001 -0.00012 -0.00013 2.11831 R13 2.92777 0.00004 -0.00002 0.00000 -0.00002 2.92774 R14 2.85516 -0.00002 -0.00004 0.00011 0.00007 2.85523 R15 2.11866 -0.00007 -0.00002 -0.00020 -0.00022 2.11844 R16 2.85553 -0.00012 -0.00012 -0.00006 -0.00018 2.85534 R17 2.11747 0.00007 0.00001 0.00023 0.00024 2.11771 R18 2.11510 -0.00004 -0.00001 -0.00014 -0.00015 2.11495 R19 2.88227 0.00015 0.00007 0.00017 0.00023 2.88250 R20 2.11782 0.00000 0.00003 -0.00011 -0.00008 2.11774 R21 2.11498 -0.00002 -0.00004 0.00001 -0.00003 2.11494 R22 2.64262 0.00002 -0.00002 0.00009 0.00007 2.64269 R23 2.30527 0.00000 -0.00002 0.00008 0.00006 2.30533 R24 2.64292 -0.00007 0.00001 -0.00021 -0.00020 2.64272 R25 2.30539 -0.00020 -0.00003 -0.00009 -0.00013 2.30526 A1 1.99364 -0.00003 0.00004 -0.00003 0.00002 1.99365 A2 2.08818 0.00005 0.00008 0.00007 0.00015 2.08833 A3 2.20132 -0.00002 -0.00013 -0.00005 -0.00018 2.20114 A4 1.86099 0.00001 -0.00001 0.00014 0.00013 1.86112 A5 1.96600 0.00000 0.00002 -0.00014 -0.00012 1.96588 A6 1.87618 0.00001 0.00008 -0.00031 -0.00023 1.87596 A7 1.92609 0.00001 0.00000 -0.00003 -0.00003 1.92606 A8 1.89647 -0.00004 -0.00015 0.00014 -0.00001 1.89645 A9 1.93509 0.00002 0.00005 0.00019 0.00025 1.93534 A10 1.86143 0.00000 0.00003 -0.00008 -0.00005 1.86137 A11 1.96577 -0.00002 0.00003 0.00004 0.00006 1.96583 A12 1.87537 0.00004 -0.00006 0.00027 0.00021 1.87558 A13 1.92624 0.00003 -0.00005 0.00001 -0.00004 1.92620 A14 1.89683 -0.00006 0.00002 -0.00030 -0.00027 1.89656 A15 1.93520 0.00001 0.00003 0.00005 0.00008 1.93527 A16 1.99377 -0.00003 -0.00004 -0.00004 -0.00008 1.99369 A17 2.20125 -0.00001 -0.00005 -0.00011 -0.00015 2.20110 A18 2.08810 0.00004 0.00008 0.00015 0.00023 2.08833 A19 1.91408 0.00002 0.00002 0.00032 0.00034 1.91442 A20 1.91235 0.00003 -0.00002 0.00016 0.00014 1.91249 A21 1.97560 -0.00003 -0.00002 -0.00005 -0.00008 1.97552 A22 1.94225 -0.00001 0.00003 -0.00012 -0.00009 1.94216 A23 1.90117 0.00000 -0.00002 -0.00028 -0.00030 1.90087 A24 1.81711 0.00000 0.00002 -0.00006 -0.00004 1.81707 A25 1.91255 0.00004 0.00008 -0.00004 0.00005 1.91260 A26 1.91494 -0.00002 -0.00004 -0.00007 -0.00012 1.91482 A27 1.97632 -0.00005 -0.00005 -0.00042 -0.00047 1.97585 A28 1.94201 0.00000 -0.00002 0.00002 0.00000 1.94201 A29 1.81706 -0.00001 0.00002 -0.00005 -0.00003 1.81702 A30 1.89960 0.00004 0.00001 0.00057 0.00058 1.90018 A31 1.90839 -0.00002 0.00001 -0.00033 -0.00032 1.90807 A32 1.90297 -0.00001 -0.00008 0.00039 0.00031 1.90328 A33 1.92091 0.00003 0.00002 0.00009 0.00012 1.92102 A34 1.87812 0.00000 0.00004 -0.00018 -0.00014 1.87798 A35 1.92715 -0.00001 0.00002 -0.00002 -0.00001 1.92714 A36 1.92562 0.00001 -0.00001 0.00005 0.00003 1.92565 A37 1.92113 0.00000 -0.00001 -0.00003 -0.00003 1.92110 A38 1.90771 -0.00001 -0.00005 0.00022 0.00017 1.90788 A39 1.90373 0.00000 0.00004 -0.00027 -0.00023 1.90350 A40 1.92701 0.00000 0.00000 0.00000 0.00001 1.92702 A41 1.92567 0.00001 0.00002 0.00001 0.00003 1.92569 A42 1.87790 0.00000 -0.00001 0.00007 0.00006 1.87796 A43 1.93850 -0.00003 -0.00006 0.00004 -0.00001 1.93849 A44 2.32520 0.00001 0.00001 -0.00002 -0.00001 2.32520 A45 2.01934 0.00002 0.00005 -0.00003 0.00002 2.01936 A46 1.93829 0.00004 -0.00003 0.00020 0.00018 1.93846 A47 2.32559 -0.00006 -0.00004 -0.00024 -0.00027 2.32532 A48 2.01915 0.00002 0.00005 0.00004 0.00009 2.01925 A49 1.91354 0.00001 0.00004 -0.00014 -0.00010 1.91345 D1 -1.02583 0.00001 -0.00003 -0.00033 -0.00036 -1.02619 D2 -3.14107 0.00000 -0.00004 -0.00031 -0.00034 -3.14141 D3 1.00530 -0.00003 -0.00017 -0.00025 -0.00042 1.00487 D4 2.12635 0.00003 0.00036 0.00022 0.00058 2.12693 D5 0.01111 0.00002 0.00036 0.00024 0.00060 0.01171 D6 -2.12571 -0.00001 0.00022 0.00030 0.00052 -2.12519 D7 -0.00100 0.00000 0.00011 0.00077 0.00088 -0.00012 D8 -3.12992 0.00000 0.00032 0.00037 0.00069 -3.12924 D9 3.12920 -0.00001 -0.00031 0.00018 -0.00014 3.12907 D10 0.00027 -0.00001 -0.00010 -0.00022 -0.00032 -0.00005 D11 -1.16004 -0.00002 -0.00014 -0.00088 -0.00101 -1.16105 D12 0.97663 0.00000 -0.00010 -0.00071 -0.00082 0.97581 D13 2.99618 -0.00001 -0.00010 -0.00072 -0.00082 2.99536 D14 0.98044 -0.00002 -0.00012 -0.00097 -0.00109 0.97935 D15 3.11711 0.00000 -0.00008 -0.00081 -0.00089 3.11622 D16 -1.14653 0.00000 -0.00008 -0.00081 -0.00090 -1.14742 D17 3.10560 -0.00001 -0.00015 -0.00066 -0.00081 3.10479 D18 -1.04091 0.00000 -0.00012 -0.00050 -0.00061 -1.04153 D19 0.97864 0.00000 -0.00012 -0.00050 -0.00062 0.97802 D20 -0.95900 0.00000 0.00033 -0.00137 -0.00104 -0.96004 D21 -3.07827 0.00000 0.00036 -0.00149 -0.00114 -3.07941 D22 1.15607 0.00001 0.00037 -0.00154 -0.00117 1.15490 D23 1.04869 -0.00001 0.00028 -0.00129 -0.00101 1.04768 D24 -1.07059 0.00000 0.00031 -0.00142 -0.00111 -1.07170 D25 -3.11943 0.00000 0.00033 -0.00147 -0.00114 -3.12057 D26 -3.11484 -0.00002 0.00021 -0.00111 -0.00090 -3.11573 D27 1.04907 -0.00001 0.00025 -0.00124 -0.00100 1.04808 D28 -0.99977 0.00000 0.00026 -0.00129 -0.00103 -1.00080 D29 1.02679 -0.00004 -0.00012 -0.00049 -0.00061 1.02618 D30 -2.12658 -0.00004 -0.00032 -0.00012 -0.00044 -2.12701 D31 -3.14083 -0.00002 -0.00014 -0.00051 -0.00065 -3.14148 D32 -0.01100 -0.00002 -0.00034 -0.00014 -0.00048 -0.01148 D33 -1.00458 0.00000 -0.00013 -0.00024 -0.00037 -1.00495 D34 2.12524 0.00001 -0.00033 0.00013 -0.00020 2.12504 D35 -0.97402 -0.00003 -0.00006 -0.00067 -0.00073 -0.97475 D36 1.16305 -0.00001 -0.00006 -0.00072 -0.00078 1.16227 D37 -2.99407 -0.00001 -0.00011 -0.00033 -0.00044 -2.99451 D38 -3.11458 -0.00002 -0.00008 -0.00067 -0.00075 -3.11533 D39 -0.97752 0.00000 -0.00008 -0.00072 -0.00080 -0.97831 D40 1.14855 0.00000 -0.00013 -0.00033 -0.00046 1.14810 D41 1.04298 0.00000 -0.00010 -0.00055 -0.00065 1.04233 D42 -3.10314 0.00001 -0.00010 -0.00059 -0.00069 -3.10383 D43 -0.97707 0.00001 -0.00015 -0.00020 -0.00035 -0.97742 D44 3.08185 0.00001 0.00035 -0.00148 -0.00114 3.08071 D45 -1.15228 0.00000 0.00035 -0.00166 -0.00131 -1.15359 D46 0.96211 0.00002 0.00030 -0.00130 -0.00100 0.96111 D47 1.07389 0.00002 0.00033 -0.00138 -0.00105 1.07284 D48 3.12295 0.00000 0.00034 -0.00156 -0.00122 3.12173 D49 -1.04585 0.00002 0.00029 -0.00120 -0.00091 -1.04676 D50 -1.04626 0.00002 0.00036 -0.00123 -0.00087 -1.04713 D51 1.00280 0.00000 0.00037 -0.00141 -0.00104 1.00176 D52 3.11718 0.00002 0.00032 -0.00105 -0.00073 3.11645 D53 -0.00182 0.00000 0.00007 0.00107 0.00114 -0.00068 D54 -2.12268 0.00000 0.00008 0.00118 0.00126 -2.12142 D55 2.11718 -0.00004 0.00007 0.00052 0.00059 2.11777 D56 2.11797 0.00004 0.00010 0.00150 0.00161 2.11958 D57 -0.00288 0.00004 0.00011 0.00161 0.00172 -0.00116 D58 -2.04621 0.00000 0.00010 0.00096 0.00106 -2.04516 D59 -2.11990 0.00003 0.00010 0.00109 0.00119 -2.11871 D60 2.04243 0.00002 0.00011 0.00119 0.00130 2.04373 D61 -0.00089 -0.00002 0.00010 0.00054 0.00064 -0.00026 D62 -2.08810 0.00000 0.00004 -0.00081 -0.00076 -2.08886 D63 1.07310 -0.00001 -0.00023 -0.00059 -0.00082 1.07228 D64 2.06091 0.00000 0.00005 -0.00098 -0.00093 2.05998 D65 -1.06108 -0.00001 -0.00022 -0.00076 -0.00098 -1.06206 D66 -0.01269 0.00002 0.00002 -0.00068 -0.00066 -0.01335 D67 -3.13468 0.00001 -0.00025 -0.00046 -0.00071 -3.13539 D68 2.09024 0.00002 -0.00010 -0.00056 -0.00066 2.08959 D69 -1.07161 0.00002 -0.00051 -0.00025 -0.00076 -1.07237 D70 0.01425 0.00001 -0.00018 -0.00026 -0.00045 0.01380 D71 3.13558 0.00001 -0.00060 0.00005 -0.00055 3.13503 D72 -2.05831 0.00000 -0.00018 -0.00053 -0.00070 -2.05901 D73 1.06302 0.00000 -0.00060 -0.00021 -0.00081 1.06222 D74 -0.00240 0.00002 -0.00034 0.00193 0.00159 -0.00081 D75 2.10532 0.00000 -0.00040 0.00219 0.00179 2.10711 D76 -2.10429 0.00001 -0.00040 0.00228 0.00188 -2.10241 D77 -2.11090 0.00003 -0.00038 0.00229 0.00191 -2.10899 D78 -0.00319 0.00001 -0.00044 0.00255 0.00211 -0.00108 D79 2.07039 0.00002 -0.00044 0.00264 0.00220 2.07259 D80 2.09838 0.00003 -0.00043 0.00250 0.00207 2.10045 D81 -2.07709 0.00001 -0.00049 0.00276 0.00227 -2.07482 D82 -0.00352 0.00002 -0.00049 0.00285 0.00236 -0.00115 D83 0.02236 -0.00001 -0.00013 0.00054 0.00040 0.02277 D84 -3.13508 0.00000 0.00008 0.00036 0.00044 -3.13464 D85 -0.02299 0.00000 0.00020 -0.00016 0.00004 -0.02295 D86 3.13498 0.00000 0.00054 -0.00041 0.00013 3.13511 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004420 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-5.256468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086847 0.581110 -0.471112 2 6 0 -0.613796 0.459429 -0.191181 3 6 0 -1.482853 2.886754 -0.249584 4 6 0 -2.539831 1.846211 -0.501645 5 1 0 -2.686013 -0.321508 -0.616884 6 1 0 -3.573307 2.156462 -0.676739 7 6 0 0.110261 1.239026 -1.299235 8 1 0 -0.045758 0.727699 -2.284505 9 6 0 -0.411511 2.697407 -1.333827 10 1 0 -0.840420 2.952146 -2.337745 11 1 0 -1.888279 3.928338 -0.280898 12 1 0 -0.265706 -0.602956 -0.171992 13 6 0 -0.855889 2.584504 1.118666 14 1 0 -0.018837 3.304564 1.310238 15 1 0 -1.625784 2.740731 1.915803 16 6 0 -0.341263 1.148992 1.152929 17 1 0 0.759808 1.133414 1.360962 18 1 0 -0.847869 0.573588 1.968297 19 6 0 1.593788 1.384332 -1.052409 20 6 0 0.823938 3.536147 -1.103063 21 8 0 1.959109 2.731322 -0.963935 22 8 0 1.016788 4.738818 -1.035784 23 8 0 2.504276 0.580584 -0.937401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504343 0.000000 3 C 2.393716 2.578871 0.000000 4 C 1.344100 2.393566 1.504482 0.000000 5 H 1.093146 2.255032 3.446077 2.175696 0.000000 6 H 2.175679 3.445924 2.255168 1.093155 2.632719 7 C 2.438427 1.536168 2.520870 2.833339 3.274144 8 H 2.734214 2.185552 3.296614 3.263443 3.294349 9 C 2.833679 2.520932 1.535972 2.438607 3.847234 10 H 3.264921 3.297382 2.185729 2.735389 4.133326 11 H 3.358503 3.696713 1.118145 2.192830 4.337102 12 H 2.192724 1.118122 3.696693 3.358382 2.476899 13 C 2.838351 2.508038 1.535105 2.450744 3.847908 14 H 3.855784 3.271548 2.179668 3.430032 4.896532 15 H 3.251754 3.266166 2.175007 2.734904 4.112894 16 C 2.450931 1.535058 2.508004 2.838561 3.285188 17 H 3.430011 2.179494 3.270716 3.855515 4.231117 18 H 2.736026 2.175125 3.266945 3.253139 3.295926 19 C 3.811843 2.543735 3.516749 4.195650 4.627772 20 C 4.195744 3.516361 2.543899 3.812155 5.238094 21 O 4.608258 3.518307 3.518744 4.608426 5.569324 22 O 5.218998 4.656751 3.208810 4.615411 6.284355 23 O 4.614741 3.208410 4.657113 5.218688 5.277840 6 7 8 9 10 6 H 0.000000 7 C 3.846799 0.000000 8 H 4.131571 1.120962 0.000000 9 C 3.274345 1.549295 2.217502 0.000000 10 H 3.295562 2.217448 2.362728 1.121029 0.000000 11 H 2.477005 3.501938 4.201597 2.191961 2.506307 12 H 4.336978 2.192014 2.506338 3.501930 4.202324 13 C 3.284975 2.930870 3.960507 2.494983 3.475942 14 H 4.230894 3.330534 4.423023 2.741151 3.755925 15 H 3.294767 3.950372 4.918472 3.469356 4.330608 16 C 3.848219 2.495012 3.475739 2.930269 3.960470 17 H 4.896400 2.740386 3.755393 3.328655 4.421419 18 H 4.114573 3.469522 4.330526 3.950320 4.919307 19 C 5.237956 1.510924 2.153449 2.413418 3.167885 20 C 4.628287 2.413417 3.168526 1.510983 2.153040 21 O 5.569611 2.399502 3.126964 2.399544 3.126256 22 O 5.278868 3.624878 4.333288 2.509229 2.887303 23 O 6.283975 2.509138 2.887733 3.624900 4.332696 11 12 13 14 15 11 H 0.000000 12 H 4.814273 0.000000 13 C 2.197840 3.489128 0.000000 14 H 2.532907 4.186485 1.120643 0.000000 15 H 2.510939 4.170005 1.119185 1.807456 0.000000 16 C 3.489109 2.197828 1.525355 2.185222 2.183026 17 H 4.185650 2.533102 2.185142 2.307109 2.929567 18 H 4.170812 2.510778 2.183053 2.928918 2.303131 19 C 4.380866 2.860449 3.486387 3.445279 4.584294 20 C 2.861099 4.380227 2.943386 2.566695 3.968297 21 O 4.086781 4.085876 3.504710 3.068018 4.598308 22 O 3.109043 5.561068 3.576261 2.938269 4.437050 23 O 5.561743 3.107960 4.419707 4.340282 5.464833 16 17 18 19 20 16 C 0.000000 17 H 1.120659 0.000000 18 H 1.119180 1.807452 0.000000 19 C 2.943352 2.565705 3.967828 0.000000 20 C 3.485068 3.442188 4.583115 2.285945 0.000000 21 O 3.503796 3.065416 4.597055 1.398452 1.398468 22 O 4.418327 4.336977 5.463569 3.403789 1.219892 23 O 3.576263 2.937902 4.436215 1.219928 3.403870 21 22 23 21 O 0.000000 22 O 2.218822 0.000000 23 O 2.218915 4.417376 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 -2.342784 -0.672792 -0.660201 2 6 0 -1.122712 -1.289506 -0.032399 3 6 0 -1.123273 1.289365 -0.033615 4 6 0 -2.343085 0.671308 -0.660935 5 1 0 -3.132874 -1.317511 -1.053981 6 1 0 -3.133477 1.315208 -1.055474 7 6 0 0.087885 -0.774739 -0.825672 8 1 0 0.055995 -1.181628 -1.869693 9 6 0 0.087749 0.774556 -0.825831 10 1 0 0.056999 1.181100 -1.870092 11 1 0 -1.151270 2.407062 -0.048368 12 1 0 -1.149981 -2.407211 -0.046153 13 6 0 -1.028622 0.763309 1.405431 14 1 0 -0.093445 1.155065 1.882728 15 1 0 -1.897452 1.151839 1.994287 16 6 0 -1.027608 -0.762046 1.406054 17 1 0 -0.091341 -1.152043 1.882691 18 1 0 -1.895224 -1.151290 1.996219 19 6 0 1.411468 -1.142914 -0.196810 20 6 0 1.411174 1.143031 -0.196670 21 8 0 2.146533 0.000123 0.133060 22 8 0 1.949789 2.208750 0.052874 23 8 0 1.950041 -2.208625 0.053031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962238 0.9030878 0.6743456 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3681484449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 -0.000059 0.000195 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159909289465 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9966 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 -0.000033115 0.000048153 -0.000007224 2 6 0.000026025 0.000007837 -0.000024006 3 6 -0.000075722 -0.000035333 0.000046568 4 6 0.000034650 0.000007771 -0.000025056 5 1 -0.000013683 0.000023330 0.000010747 6 1 0.000014718 -0.000020585 0.000016162 7 6 -0.000015175 -0.000017148 0.000043124 8 1 0.000027822 -0.000000223 -0.000012794 9 6 0.000057073 0.000017630 -0.000068391 10 1 -0.000016293 -0.000001429 0.000024878 11 1 0.000006239 -0.000001565 -0.000012166 12 1 0.000010541 -0.000010650 -0.000004036 13 6 -0.000022192 0.000020883 0.000005444 14 1 0.000010060 0.000007575 -0.000007099 15 1 0.000002871 0.000004473 0.000000619 16 6 0.000011657 -0.000016554 0.000023719 17 1 0.000014211 -0.000005900 0.000007646 18 1 -0.000002647 -0.000002315 -0.000011280 19 6 0.000073352 -0.000084876 0.000003520 20 6 -0.000002963 0.000033443 -0.000035069 21 8 -0.000024411 -0.000022052 0.000013847 22 8 -0.000022375 -0.000008409 0.000020799 23 8 -0.000060642 0.000055944 -0.000009952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084876 RMS 0.000028791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083057 RMS 0.000013300 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 15 16 17 DE= -6.27D-07 DEPred=-5.26D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.72D-03 DXMaxT set to 7.49D-01 ITU= 0 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00525 0.00633 0.01212 0.01467 Eigenvalues --- 0.01506 0.01793 0.02070 0.02820 0.03144 Eigenvalues --- 0.03273 0.03914 0.04419 0.04540 0.04703 Eigenvalues --- 0.04988 0.05058 0.05165 0.05322 0.05540 Eigenvalues --- 0.05683 0.06454 0.07484 0.07926 0.07990 Eigenvalues --- 0.08084 0.08482 0.08971 0.09618 0.10681 Eigenvalues --- 0.12147 0.14983 0.15619 0.16038 0.19359 Eigenvalues --- 0.22085 0.23261 0.24618 0.24962 0.26332 Eigenvalues --- 0.26901 0.27400 0.28116 0.29403 0.30105 Eigenvalues --- 0.31870 0.34893 0.35816 0.36464 0.36892 Eigenvalues --- 0.37202 0.37218 0.37235 0.37261 0.37327 Eigenvalues --- 0.37358 0.37929 0.40985 0.46768 0.51046 Eigenvalues --- 0.61179 0.89982 1.13082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.16886537D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19196 -0.14474 -0.04060 -0.03180 0.02518 Iteration 1 RMS(Cart)= 0.00049225 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84280 0.00003 -0.00008 0.00016 0.00009 2.84288 R2 2.53998 -0.00005 0.00010 -0.00018 -0.00008 2.53990 R3 2.06575 -0.00001 0.00001 -0.00003 -0.00002 2.06572 R4 2.90294 -0.00002 -0.00007 -0.00003 -0.00011 2.90283 R5 2.11294 0.00001 -0.00002 0.00005 0.00003 2.11298 R6 2.90084 0.00002 0.00001 0.00006 0.00006 2.90090 R7 2.84306 -0.00004 -0.00008 -0.00017 -0.00025 2.84281 R8 2.90257 0.00003 0.00001 0.00018 0.00019 2.90275 R9 2.11299 0.00000 -0.00001 0.00001 0.00000 2.11299 R10 2.90093 0.00000 -0.00006 0.00007 0.00001 2.90094 R11 2.06576 -0.00002 0.00000 -0.00004 -0.00004 2.06572 R12 2.11831 0.00001 -0.00004 0.00004 0.00000 2.11831 R13 2.92774 0.00002 0.00000 0.00007 0.00006 2.92781 R14 2.85523 -0.00001 0.00004 -0.00003 0.00001 2.85524 R15 2.11844 -0.00002 -0.00007 -0.00003 -0.00010 2.11834 R16 2.85534 -0.00003 -0.00006 -0.00002 -0.00008 2.85526 R17 2.11771 0.00001 0.00008 0.00001 0.00009 2.11780 R18 2.11495 0.00000 -0.00005 0.00001 -0.00004 2.11491 R19 2.88250 0.00003 0.00004 0.00010 0.00014 2.88264 R20 2.11774 0.00002 0.00000 0.00001 0.00001 2.11775 R21 2.11494 -0.00001 -0.00004 0.00003 -0.00001 2.11494 R22 2.64269 0.00001 0.00000 0.00005 0.00005 2.64274 R23 2.30533 -0.00008 0.00001 -0.00009 -0.00008 2.30525 R24 2.64272 0.00002 -0.00005 0.00006 0.00001 2.64273 R25 2.30526 -0.00001 -0.00003 0.00001 -0.00001 2.30525 A1 1.99365 0.00001 0.00003 0.00004 0.00007 1.99372 A2 2.08833 0.00002 0.00009 0.00006 0.00015 2.08848 A3 2.20114 -0.00003 -0.00012 -0.00011 -0.00022 2.20092 A4 1.86112 0.00000 0.00008 0.00008 0.00016 1.86128 A5 1.96588 0.00002 -0.00008 0.00011 0.00002 1.96591 A6 1.87596 -0.00001 -0.00003 -0.00020 -0.00023 1.87573 A7 1.92606 -0.00001 0.00000 -0.00004 -0.00004 1.92602 A8 1.89645 0.00001 -0.00007 0.00010 0.00003 1.89649 A9 1.93534 0.00000 0.00010 -0.00004 0.00006 1.93539 A10 1.86137 0.00000 -0.00001 -0.00006 -0.00007 1.86130 A11 1.96583 0.00000 0.00005 -0.00002 0.00002 1.96586 A12 1.87558 0.00001 0.00004 0.00013 0.00018 1.87576 A13 1.92620 0.00000 -0.00006 -0.00007 -0.00013 1.92607 A14 1.89656 0.00000 -0.00006 -0.00003 -0.00009 1.89646 A15 1.93527 0.00000 0.00004 0.00005 0.00009 1.93536 A16 1.99369 0.00001 -0.00002 0.00003 0.00001 1.99370 A17 2.20110 -0.00002 -0.00010 -0.00006 -0.00016 2.20094 A18 2.08833 0.00001 0.00012 0.00003 0.00015 2.08848 A19 1.91442 0.00001 0.00015 0.00008 0.00023 1.91465 A20 1.91249 0.00000 0.00002 0.00003 0.00004 1.91253 A21 1.97552 -0.00001 -0.00006 0.00005 -0.00002 1.97550 A22 1.94216 -0.00001 0.00000 0.00001 0.00001 1.94217 A23 1.90087 -0.00001 -0.00011 -0.00018 -0.00029 1.90059 A24 1.81707 0.00001 -0.00001 0.00001 0.00000 1.81707 A25 1.91260 0.00000 0.00001 -0.00007 -0.00006 1.91254 A26 1.91482 -0.00001 -0.00005 -0.00007 -0.00013 1.91469 A27 1.97585 -0.00001 -0.00019 -0.00013 -0.00032 1.97553 A28 1.94201 0.00001 0.00001 0.00012 0.00014 1.94215 A29 1.81702 0.00001 0.00000 0.00003 0.00004 1.81706 A30 1.90018 0.00001 0.00022 0.00013 0.00035 1.90053 A31 1.90807 0.00000 -0.00007 -0.00008 -0.00016 1.90792 A32 1.90328 0.00000 0.00006 0.00008 0.00014 1.90342 A33 1.92102 0.00000 0.00003 0.00001 0.00004 1.92106 A34 1.87798 0.00000 0.00000 -0.00004 -0.00004 1.87794 A35 1.92714 0.00000 -0.00001 -0.00004 -0.00005 1.92709 A36 1.92565 0.00000 0.00000 0.00007 0.00007 1.92572 A37 1.92110 -0.00001 -0.00002 -0.00006 -0.00008 1.92103 A38 1.90788 0.00000 0.00001 0.00010 0.00011 1.90798 A39 1.90350 0.00000 -0.00002 -0.00015 -0.00016 1.90334 A40 1.92702 0.00001 -0.00002 0.00011 0.00009 1.92711 A41 1.92569 0.00000 0.00001 -0.00001 0.00001 1.92570 A42 1.87796 0.00000 0.00003 0.00001 0.00004 1.87800 A43 1.93849 -0.00003 -0.00003 -0.00004 -0.00007 1.93842 A44 2.32520 0.00001 0.00002 0.00003 0.00005 2.32525 A45 2.01936 0.00001 0.00001 0.00001 0.00002 2.01937 A46 1.93846 -0.00002 0.00003 -0.00006 -0.00004 1.93842 A47 2.32532 -0.00001 -0.00008 -0.00001 -0.00009 2.32523 A48 2.01925 0.00003 0.00005 0.00008 0.00013 2.01938 A49 1.91345 0.00003 0.00001 0.00006 0.00007 1.91351 D1 -1.02619 0.00000 0.00001 0.00012 0.00013 -1.02606 D2 -3.14141 0.00000 0.00001 0.00005 0.00007 -3.14135 D3 1.00487 0.00000 -0.00004 0.00018 0.00014 1.00501 D4 2.12693 0.00000 0.00029 0.00013 0.00042 2.12735 D5 0.01171 0.00000 0.00028 0.00006 0.00035 0.01206 D6 -2.12519 0.00001 0.00023 0.00019 0.00042 -2.12477 D7 -0.00012 -0.00001 0.00008 -0.00007 0.00001 -0.00010 D8 -3.12924 0.00000 0.00028 0.00013 0.00041 -3.12883 D9 3.12907 -0.00001 -0.00021 -0.00008 -0.00029 3.12878 D10 -0.00005 0.00000 -0.00001 0.00012 0.00011 0.00006 D11 -1.16105 -0.00002 -0.00033 -0.00045 -0.00078 -1.16183 D12 0.97581 -0.00002 -0.00022 -0.00037 -0.00059 0.97523 D13 2.99536 -0.00001 -0.00026 -0.00031 -0.00057 2.99480 D14 0.97935 0.00000 -0.00038 -0.00030 -0.00067 0.97868 D15 3.11622 -0.00001 -0.00027 -0.00022 -0.00048 3.11573 D16 -1.14742 0.00000 -0.00031 -0.00016 -0.00046 -1.14788 D17 3.10479 -0.00001 -0.00030 -0.00031 -0.00061 3.10419 D18 -1.04153 -0.00001 -0.00018 -0.00023 -0.00042 -1.04194 D19 0.97802 0.00000 -0.00023 -0.00017 -0.00040 0.97763 D20 -0.96004 0.00001 -0.00012 -0.00038 -0.00050 -0.96053 D21 -3.07941 0.00000 -0.00009 -0.00054 -0.00063 -3.08004 D22 1.15490 0.00001 -0.00012 -0.00052 -0.00064 1.15426 D23 1.04768 0.00001 -0.00008 -0.00034 -0.00042 1.04726 D24 -1.07170 0.00000 -0.00005 -0.00050 -0.00055 -1.07225 D25 -3.12057 0.00000 -0.00008 -0.00048 -0.00056 -3.12113 D26 -3.11573 0.00000 -0.00006 -0.00035 -0.00041 -3.11614 D27 1.04808 0.00000 -0.00003 -0.00051 -0.00054 1.04754 D28 -1.00080 0.00000 -0.00006 -0.00049 -0.00055 -1.00135 D29 1.02618 0.00000 -0.00007 0.00011 0.00004 1.02622 D30 -2.12701 -0.00001 -0.00026 -0.00007 -0.00033 -2.12734 D31 -3.14148 0.00000 -0.00013 -0.00003 -0.00015 3.14155 D32 -0.01148 -0.00001 -0.00031 -0.00021 -0.00052 -0.01200 D33 -1.00495 0.00000 -0.00002 0.00012 0.00010 -1.00485 D34 2.12504 -0.00001 -0.00020 -0.00006 -0.00027 2.12478 D35 -0.97475 0.00000 -0.00015 -0.00030 -0.00045 -0.97520 D36 1.16227 0.00000 -0.00017 -0.00023 -0.00040 1.16187 D37 -2.99451 0.00000 -0.00005 -0.00022 -0.00026 -2.99477 D38 -3.11533 0.00000 -0.00016 -0.00019 -0.00035 -3.11569 D39 -0.97831 0.00000 -0.00018 -0.00013 -0.00030 -0.97862 D40 1.14810 0.00000 -0.00006 -0.00011 -0.00017 1.14793 D41 1.04233 0.00001 -0.00013 -0.00019 -0.00032 1.04201 D42 -3.10383 0.00001 -0.00015 -0.00013 -0.00027 -3.10411 D43 -0.97742 0.00000 -0.00003 -0.00011 -0.00014 -0.97756 D44 3.08071 0.00000 -0.00018 -0.00049 -0.00067 3.08004 D45 -1.15359 0.00000 -0.00020 -0.00054 -0.00073 -1.15432 D46 0.96111 0.00000 -0.00014 -0.00040 -0.00053 0.96057 D47 1.07284 0.00000 -0.00017 -0.00047 -0.00064 1.07221 D48 3.12173 0.00000 -0.00018 -0.00051 -0.00069 3.12104 D49 -1.04676 0.00000 -0.00012 -0.00037 -0.00050 -1.04725 D50 -1.04713 0.00000 -0.00007 -0.00040 -0.00047 -1.04760 D51 1.00176 0.00000 -0.00008 -0.00044 -0.00053 1.00123 D52 3.11645 0.00000 -0.00003 -0.00030 -0.00033 3.11612 D53 -0.00068 0.00000 0.00025 0.00036 0.00061 -0.00007 D54 -2.12142 0.00001 0.00030 0.00042 0.00072 -2.12070 D55 2.11777 -0.00001 0.00003 0.00019 0.00022 2.11800 D56 2.11958 0.00001 0.00045 0.00049 0.00094 2.12051 D57 -0.00116 0.00002 0.00050 0.00054 0.00105 -0.00012 D58 -2.04516 0.00000 0.00023 0.00031 0.00055 -2.04461 D59 -2.11871 0.00000 0.00032 0.00028 0.00061 -2.11810 D60 2.04373 0.00001 0.00038 0.00034 0.00072 2.04445 D61 -0.00026 -0.00001 0.00011 0.00011 0.00022 -0.00004 D62 -2.08886 0.00001 -0.00008 -0.00012 -0.00019 -2.08906 D63 1.07228 0.00000 -0.00007 -0.00006 -0.00013 1.07215 D64 2.05998 0.00000 -0.00015 -0.00012 -0.00027 2.05971 D65 -1.06206 0.00000 -0.00014 -0.00007 -0.00021 -1.06226 D66 -0.01335 0.00001 -0.00010 -0.00005 -0.00015 -0.01350 D67 -3.13539 0.00000 -0.00009 0.00000 -0.00008 -3.13548 D68 2.08959 0.00000 -0.00017 -0.00027 -0.00045 2.08914 D69 -1.07237 0.00001 -0.00028 0.00032 0.00005 -1.07232 D70 0.01380 0.00000 -0.00009 -0.00015 -0.00023 0.01357 D71 3.13503 0.00002 -0.00019 0.00045 0.00026 3.13529 D72 -2.05901 -0.00001 -0.00021 -0.00037 -0.00058 -2.05959 D73 1.06222 0.00000 -0.00031 0.00023 -0.00008 1.06214 D74 -0.00081 0.00001 0.00020 0.00058 0.00078 -0.00003 D75 2.10711 0.00001 0.00019 0.00073 0.00092 2.10803 D76 -2.10241 0.00001 0.00022 0.00080 0.00103 -2.10138 D77 -2.10899 0.00001 0.00029 0.00070 0.00098 -2.10801 D78 -0.00108 0.00000 0.00027 0.00085 0.00112 0.00005 D79 2.07259 0.00001 0.00031 0.00092 0.00123 2.07382 D80 2.10045 0.00000 0.00030 0.00073 0.00102 2.10147 D81 -2.07482 0.00000 0.00029 0.00088 0.00116 -2.07366 D82 -0.00115 0.00001 0.00032 0.00095 0.00127 0.00011 D83 0.02277 -0.00001 0.00005 -0.00004 0.00000 0.02277 D84 -3.13464 0.00000 0.00004 -0.00008 -0.00005 -3.13469 D85 -0.02295 0.00000 0.00003 0.00012 0.00015 -0.02280 D86 3.13511 -0.00001 0.00011 -0.00036 -0.00025 3.13486 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-1.208571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086919 0.581246 -0.471185 2 6 0 -0.613810 0.459322 -0.191413 3 6 0 -1.482810 2.886704 -0.249583 4 6 0 -2.539795 1.846341 -0.501573 5 1 0 -2.686409 -0.321178 -0.616733 6 1 0 -3.573357 2.156496 -0.676196 7 6 0 0.110420 1.238993 -1.299222 8 1 0 -0.044853 0.727654 -2.284604 9 6 0 -0.411625 2.697305 -1.334112 10 1 0 -0.840925 2.951775 -2.337874 11 1 0 -1.888113 3.928335 -0.280926 12 1 0 -0.265828 -0.603120 -0.172417 13 6 0 -0.855438 2.584443 1.118485 14 1 0 -0.017886 3.304178 1.309374 15 1 0 -1.624770 2.741329 1.916008 16 6 0 -0.341403 1.148647 1.152884 17 1 0 0.759564 1.132492 1.361444 18 1 0 -0.848716 0.573355 1.967886 19 6 0 1.593840 1.384596 -1.051902 20 6 0 0.823572 3.536328 -1.103324 21 8 0 1.958828 2.731717 -0.963616 22 8 0 1.016004 4.739056 -1.036000 23 8 0 2.504433 0.581101 -0.936442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504389 0.000000 3 C 2.393573 2.578900 0.000000 4 C 1.344056 2.393625 1.504351 0.000000 5 H 1.093133 2.255159 3.445861 2.175522 0.000000 6 H 2.175532 3.445915 2.255125 1.093132 2.632314 7 C 2.438560 1.536111 2.520928 2.833507 3.274474 8 H 2.734951 2.185672 3.297048 3.264261 3.295399 9 C 2.833541 2.520953 1.536070 2.438518 3.847143 10 H 3.264419 3.297150 2.185683 2.734985 4.132838 11 H 3.358382 3.696743 1.118145 2.192732 4.336866 12 H 2.192796 1.118139 3.696737 3.358441 2.477119 13 C 2.838379 2.508058 1.535111 2.450804 3.847865 14 H 3.855600 3.271191 2.179594 3.429992 4.896336 15 H 3.252420 3.266621 2.175102 2.735503 4.113490 16 C 2.450790 1.535092 2.508100 2.838474 3.284963 17 H 3.429995 2.179605 3.271224 3.855669 4.230965 18 H 2.735375 2.175030 3.266623 3.252456 3.295081 19 C 3.811901 2.543677 3.516507 4.195595 4.628128 20 C 4.195601 3.516478 2.543675 3.811876 5.238042 21 O 4.608154 3.518315 3.518342 4.608143 5.569445 22 O 5.218672 4.656796 3.208385 4.614881 6.284077 23 O 4.614865 3.208324 4.656790 5.218639 5.278367 6 7 8 9 10 6 H 0.000000 7 C 3.847101 0.000000 8 H 4.132663 1.120962 0.000000 9 C 3.274427 1.549329 2.217539 0.000000 10 H 3.295425 2.217539 2.362897 1.120979 0.000000 11 H 2.477035 3.501945 4.201987 2.191952 2.506254 12 H 4.336936 2.191947 2.506216 3.501941 4.202049 13 C 3.284981 2.930602 3.960521 2.494983 3.475854 14 H 4.230961 3.329598 4.422203 2.740683 3.755529 15 H 3.295230 3.950392 4.918960 3.469429 4.330614 16 C 3.847963 2.495021 3.475845 2.930601 3.960579 17 H 4.896403 2.740779 3.755615 3.329616 4.422252 18 H 4.113534 3.469439 4.330551 3.950367 4.918995 19 C 5.238025 1.510928 2.153240 2.413449 3.168258 20 C 4.628105 2.413444 3.168317 1.510938 2.153223 21 O 5.569430 2.399472 3.126662 2.399478 3.126600 22 O 5.278382 3.624888 4.333103 2.509133 2.887463 23 O 6.284038 2.509129 2.887539 3.624894 4.333074 11 12 13 14 15 11 H 0.000000 12 H 4.814319 0.000000 13 C 2.197911 3.489215 0.000000 14 H 2.533056 4.186186 1.120692 0.000000 15 H 2.510947 4.170560 1.119163 1.807451 0.000000 16 C 3.489239 2.197912 1.525427 2.185285 2.183123 17 H 4.186205 2.533082 2.185274 2.307241 2.929325 18 H 4.170538 2.510926 2.183117 2.929388 2.303271 19 C 4.380526 2.860572 3.485567 3.443557 4.583521 20 C 2.860637 4.380458 2.943059 2.565747 3.967716 21 O 4.086185 4.086102 3.503845 3.066201 4.597227 22 O 3.108263 5.561269 3.575816 2.937445 4.436097 23 O 5.561307 3.108128 4.418693 4.338310 5.463824 16 17 18 19 20 16 C 0.000000 17 H 1.120663 0.000000 18 H 1.119176 1.807476 0.000000 19 C 2.943114 2.565894 3.967785 0.000000 20 C 3.485493 3.443488 4.583458 2.286025 0.000000 21 O 3.503819 3.066213 4.597231 1.398480 1.398471 22 O 4.418689 4.338295 5.463843 3.403903 1.219884 23 O 3.575776 2.937496 4.436079 1.219883 3.403897 21 22 23 21 O 0.000000 22 O 2.218911 0.000000 23 O 2.218913 4.417457 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 -2.342948 -0.672027 -0.660303 2 6 0 -1.122914 -1.289458 -0.033020 3 6 0 -1.122944 1.289442 -0.033068 4 6 0 -2.342920 0.672030 -0.660390 5 1 0 -3.133507 -1.316156 -1.054073 6 1 0 -3.133462 1.316158 -1.054191 7 6 0 0.087814 -0.774649 -0.825955 8 1 0 0.056431 -1.181417 -1.870038 9 6 0 0.087807 0.774680 -0.825921 10 1 0 0.056541 1.181480 -1.870014 11 1 0 -1.150580 2.407154 -0.047409 12 1 0 -1.150476 -2.407165 -0.047392 13 6 0 -1.027827 0.762707 1.405705 14 1 0 -0.091979 1.153643 1.882474 15 1 0 -1.895899 1.151625 1.995384 16 6 0 -1.027787 -0.762720 1.405731 17 1 0 -0.091970 -1.153598 1.882540 18 1 0 -1.895923 -1.151646 1.995334 19 6 0 1.411251 -1.143013 -0.196889 20 6 0 1.411230 1.143011 -0.196782 21 8 0 2.146377 -0.000004 0.133060 22 8 0 1.949716 2.208725 0.053030 23 8 0 1.949687 -2.208732 0.053002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961972 0.9031904 0.6743915 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3741115914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 -0.000029 0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.159909403681 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 0.9966 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 0.000007615 -0.000025358 -0.000011312 2 6 -0.000015321 0.000005643 -0.000010586 3 6 -0.000006887 0.000010540 0.000015679 4 6 -0.000018977 -0.000000328 0.000006809 5 1 0.000000741 0.000000055 0.000002472 6 1 -0.000001114 -0.000001590 -0.000000186 7 6 -0.000010953 0.000013077 0.000013518 8 1 -0.000000634 -0.000005790 -0.000008229 9 6 0.000020173 -0.000014438 -0.000005244 10 1 -0.000003600 0.000001866 0.000000854 11 1 0.000007398 0.000001612 0.000000278 12 1 0.000001865 0.000000813 0.000001732 13 6 0.000024079 0.000003725 0.000002526 14 1 -0.000007142 -0.000011235 -0.000001577 15 1 -0.000005954 -0.000004032 -0.000002044 16 6 -0.000010068 0.000013180 0.000004191 17 1 0.000001600 0.000002150 0.000000014 18 1 0.000001222 0.000003935 0.000000085 19 6 0.000006300 0.000010989 -0.000000969 20 6 0.000008274 -0.000000281 -0.000024583 21 8 -0.000007216 -0.000006733 0.000007713 22 8 0.000003394 0.000001220 0.000009071 23 8 0.000005206 0.000000980 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025358 RMS 0.000009006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020259 RMS 0.000004199 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 12 13 14 15 16 17 18 DE= -1.14D-07 DEPred=-1.21D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 5.20D-03 DXMaxT set to 7.49D-01 ITU= 0 0 1 1 1 1 -1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00527 0.00633 0.01213 0.01450 Eigenvalues --- 0.01562 0.01665 0.02091 0.02881 0.03072 Eigenvalues --- 0.03299 0.03878 0.04410 0.04462 0.04693 Eigenvalues --- 0.05034 0.05056 0.05181 0.05318 0.05500 Eigenvalues --- 0.05680 0.06443 0.07519 0.07928 0.07973 Eigenvalues --- 0.08095 0.08505 0.08998 0.09615 0.10752 Eigenvalues --- 0.12109 0.14950 0.15579 0.16048 0.19455 Eigenvalues --- 0.22046 0.23269 0.24528 0.24690 0.26350 Eigenvalues --- 0.26915 0.27490 0.28182 0.29405 0.30296 Eigenvalues --- 0.32319 0.35455 0.35790 0.36597 0.36998 Eigenvalues --- 0.37167 0.37230 0.37256 0.37278 0.37315 Eigenvalues --- 0.37466 0.37971 0.41409 0.47815 0.50904 Eigenvalues --- 0.61875 0.90341 1.13082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.90810091D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94019 0.08891 -0.04329 0.00785 0.00634 Iteration 1 RMS(Cart)= 0.00005055 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84288 0.00000 0.00000 -0.00005 -0.00005 2.84284 R2 2.53990 0.00001 0.00003 0.00000 0.00003 2.53993 R3 2.06572 0.00000 0.00000 -0.00001 -0.00001 2.06572 R4 2.90283 0.00000 0.00000 -0.00002 -0.00002 2.90281 R5 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R6 2.90090 0.00001 0.00001 0.00002 0.00002 2.90093 R7 2.84281 0.00002 0.00001 0.00005 0.00006 2.84287 R8 2.90275 0.00002 0.00000 0.00005 0.00006 2.90281 R9 2.11299 0.00000 0.00000 0.00000 0.00000 2.11298 R10 2.90094 0.00000 0.00000 -0.00003 -0.00003 2.90091 R11 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R12 2.11831 0.00001 -0.00001 0.00003 0.00003 2.11834 R13 2.92781 -0.00001 -0.00001 -0.00001 -0.00002 2.92779 R14 2.85524 0.00001 0.00000 0.00003 0.00003 2.85527 R15 2.11834 0.00000 0.00000 0.00000 0.00000 2.11834 R16 2.85526 0.00001 0.00000 0.00001 0.00001 2.85527 R17 2.11780 -0.00001 0.00000 -0.00003 -0.00003 2.11777 R18 2.11491 0.00000 0.00000 0.00001 0.00001 2.11492 R19 2.88264 -0.00002 0.00001 -0.00005 -0.00004 2.88260 R20 2.11775 0.00000 0.00000 0.00000 0.00001 2.11775 R21 2.11494 0.00000 -0.00001 0.00000 -0.00001 2.11493 R22 2.64274 -0.00001 0.00000 -0.00002 -0.00002 2.64273 R23 2.30525 0.00000 0.00001 0.00000 0.00000 2.30525 R24 2.64273 -0.00001 -0.00001 0.00000 -0.00001 2.64272 R25 2.30525 0.00000 -0.00001 0.00000 0.00000 2.30525 A1 1.99372 0.00000 0.00000 -0.00002 -0.00003 1.99370 A2 2.08848 0.00000 0.00001 0.00001 0.00001 2.08849 A3 2.20092 0.00000 -0.00001 0.00002 0.00001 2.20093 A4 1.86128 0.00001 -0.00001 0.00003 0.00002 1.86130 A5 1.96591 0.00000 0.00000 0.00000 0.00000 1.96591 A6 1.87573 0.00000 0.00002 0.00001 0.00003 1.87575 A7 1.92602 0.00000 0.00000 -0.00001 -0.00001 1.92602 A8 1.89649 0.00000 -0.00001 -0.00001 -0.00002 1.89647 A9 1.93539 0.00000 0.00000 -0.00003 -0.00002 1.93537 A10 1.86130 0.00000 0.00002 0.00000 0.00001 1.86132 A11 1.96586 0.00000 0.00001 0.00005 0.00006 1.96592 A12 1.87576 0.00000 -0.00002 0.00000 -0.00002 1.87574 A13 1.92607 0.00000 -0.00001 -0.00004 -0.00004 1.92603 A14 1.89646 0.00000 -0.00001 0.00000 0.00000 1.89646 A15 1.93536 0.00000 0.00000 -0.00002 -0.00001 1.93535 A16 1.99370 0.00000 -0.00001 0.00001 0.00000 1.99370 A17 2.20094 0.00000 0.00000 -0.00001 -0.00002 2.20092 A18 2.08848 0.00000 0.00001 0.00001 0.00002 2.08850 A19 1.91465 0.00000 -0.00001 0.00001 0.00000 1.91465 A20 1.91253 0.00000 -0.00001 0.00001 0.00000 1.91253 A21 1.97550 0.00000 0.00000 0.00002 0.00001 1.97552 A22 1.94217 0.00000 0.00000 0.00001 0.00001 1.94218 A23 1.90059 0.00000 0.00001 -0.00003 -0.00002 1.90056 A24 1.81707 0.00000 0.00000 -0.00001 -0.00001 1.81707 A25 1.91254 0.00000 0.00002 -0.00002 -0.00001 1.91253 A26 1.91469 0.00000 0.00000 -0.00005 -0.00004 1.91465 A27 1.97553 0.00000 -0.00001 0.00000 -0.00001 1.97552 A28 1.94215 0.00000 -0.00001 0.00003 0.00003 1.94218 A29 1.81706 0.00000 0.00000 0.00001 0.00001 1.81707 A30 1.90053 0.00000 0.00000 0.00003 0.00003 1.90056 A31 1.90792 0.00000 0.00001 0.00003 0.00004 1.90796 A32 1.90342 0.00000 -0.00001 -0.00004 -0.00005 1.90337 A33 1.92106 0.00000 0.00000 -0.00001 -0.00002 1.92104 A34 1.87794 0.00000 0.00001 0.00004 0.00005 1.87799 A35 1.92709 0.00000 0.00001 -0.00001 0.00000 1.92709 A36 1.92572 0.00000 0.00000 -0.00002 -0.00002 1.92570 A37 1.92103 0.00000 0.00001 0.00001 0.00002 1.92105 A38 1.90798 0.00000 -0.00001 0.00000 -0.00002 1.90797 A39 1.90334 0.00000 0.00001 0.00001 0.00003 1.90336 A40 1.92711 0.00000 -0.00001 -0.00001 -0.00003 1.92708 A41 1.92570 0.00000 0.00001 -0.00001 -0.00001 1.92569 A42 1.87800 0.00000 -0.00001 0.00001 0.00000 1.87800 A43 1.93842 0.00000 0.00000 -0.00001 -0.00001 1.93841 A44 2.32525 0.00000 -0.00001 0.00003 0.00002 2.32527 A45 2.01937 -0.00001 0.00000 -0.00002 -0.00001 2.01936 A46 1.93842 0.00000 0.00001 -0.00001 -0.00001 1.93842 A47 2.32523 0.00001 0.00000 0.00002 0.00002 2.32525 A48 2.01938 -0.00001 0.00000 -0.00001 -0.00001 2.01937 A49 1.91351 0.00000 -0.00001 0.00002 0.00001 1.91353 D1 -1.02606 0.00000 -0.00003 -0.00011 -0.00013 -1.02619 D2 -3.14135 0.00000 -0.00002 -0.00012 -0.00014 -3.14149 D3 1.00501 0.00000 -0.00003 -0.00010 -0.00013 1.00488 D4 2.12735 0.00000 0.00001 0.00003 0.00004 2.12739 D5 0.01206 0.00000 0.00002 0.00002 0.00004 0.01210 D6 -2.12477 0.00000 0.00000 0.00004 0.00005 -2.12472 D7 -0.00010 0.00000 0.00003 0.00015 0.00018 0.00008 D8 -3.12883 0.00000 0.00001 0.00007 0.00009 -3.12874 D9 3.12878 0.00000 -0.00001 0.00000 -0.00001 3.12877 D10 0.00006 0.00000 -0.00003 -0.00008 -0.00010 -0.00005 D11 -1.16183 0.00000 0.00005 -0.00007 -0.00002 -1.16185 D12 0.97523 0.00001 0.00005 -0.00005 0.00000 0.97522 D13 2.99480 0.00000 0.00005 -0.00005 0.00000 2.99480 D14 0.97868 0.00000 0.00004 -0.00005 -0.00001 0.97867 D15 3.11573 0.00000 0.00004 -0.00003 0.00001 3.11574 D16 -1.14788 0.00000 0.00003 -0.00003 0.00001 -1.14788 D17 3.10419 0.00000 0.00004 -0.00010 -0.00005 3.10413 D18 -1.04194 0.00000 0.00004 -0.00008 -0.00004 -1.04198 D19 0.97763 0.00000 0.00004 -0.00007 -0.00003 0.97759 D20 -0.96053 -0.00001 0.00005 -0.00011 -0.00006 -0.96059 D21 -3.08004 0.00000 0.00007 -0.00010 -0.00003 -3.08007 D22 1.15426 -0.00001 0.00007 -0.00011 -0.00003 1.15422 D23 1.04726 0.00000 0.00004 -0.00007 -0.00003 1.04723 D24 -1.07225 0.00000 0.00006 -0.00006 0.00000 -1.07225 D25 -3.12113 0.00000 0.00006 -0.00007 -0.00001 -3.12114 D26 -3.11614 0.00000 0.00004 -0.00010 -0.00006 -3.11620 D27 1.04754 0.00000 0.00006 -0.00009 -0.00003 1.04750 D28 -1.00135 0.00000 0.00006 -0.00010 -0.00004 -1.00139 D29 1.02622 0.00000 -0.00004 -0.00010 -0.00014 1.02609 D30 -2.12734 0.00000 -0.00003 -0.00002 -0.00005 -2.12739 D31 3.14155 0.00000 -0.00003 -0.00011 -0.00014 3.14141 D32 -0.01200 0.00000 -0.00002 -0.00004 -0.00005 -0.01206 D33 -1.00485 0.00000 -0.00003 -0.00010 -0.00013 -1.00498 D34 2.12478 0.00000 -0.00002 -0.00002 -0.00004 2.12473 D35 -0.97520 0.00000 0.00005 -0.00007 -0.00001 -0.97521 D36 1.16187 0.00000 0.00006 -0.00007 -0.00001 1.16186 D37 -2.99477 0.00000 0.00005 -0.00007 -0.00002 -2.99479 D38 -3.11569 0.00000 0.00003 -0.00011 -0.00007 -3.11576 D39 -0.97862 0.00000 0.00004 -0.00011 -0.00007 -0.97869 D40 1.14793 0.00000 0.00003 -0.00011 -0.00008 1.14785 D41 1.04201 0.00000 0.00004 -0.00006 -0.00003 1.04198 D42 -3.10411 0.00000 0.00004 -0.00007 -0.00002 -3.10413 D43 -0.97756 0.00000 0.00004 -0.00007 -0.00003 -0.97759 D44 3.08004 0.00000 0.00007 -0.00009 -0.00002 3.08002 D45 -1.15432 0.00000 0.00007 -0.00004 0.00003 -1.15429 D46 0.96057 0.00000 0.00006 -0.00009 -0.00004 0.96054 D47 1.07221 0.00000 0.00006 -0.00009 -0.00003 1.07218 D48 3.12104 0.00000 0.00007 -0.00004 0.00003 3.12106 D49 -1.04725 0.00000 0.00005 -0.00009 -0.00004 -1.04730 D50 -1.04760 0.00000 0.00007 -0.00003 0.00004 -1.04756 D51 1.00123 0.00000 0.00007 0.00001 0.00009 1.00132 D52 3.11612 0.00000 0.00006 -0.00004 0.00002 3.11614 D53 -0.00007 0.00000 -0.00006 0.00014 0.00008 0.00001 D54 -2.12070 0.00000 -0.00007 0.00019 0.00012 -2.12058 D55 2.11800 0.00000 -0.00007 0.00014 0.00007 2.11807 D56 2.12051 0.00000 -0.00007 0.00016 0.00009 2.12060 D57 -0.00012 0.00000 -0.00008 0.00021 0.00013 0.00001 D58 -2.04461 0.00000 -0.00008 0.00016 0.00008 -2.04453 D59 -2.11810 0.00000 -0.00006 0.00012 0.00006 -2.11804 D60 2.04445 0.00000 -0.00007 0.00017 0.00011 2.04456 D61 -0.00004 0.00000 -0.00006 0.00012 0.00006 0.00002 D62 -2.08906 0.00000 0.00006 -0.00003 0.00003 -2.08903 D63 1.07215 0.00000 0.00006 -0.00003 0.00003 1.07219 D64 2.05971 0.00000 0.00006 -0.00003 0.00003 2.05974 D65 -1.06226 0.00000 0.00006 -0.00003 0.00004 -1.06223 D66 -0.01350 0.00000 0.00005 -0.00002 0.00003 -0.01347 D67 -3.13548 0.00000 0.00005 -0.00002 0.00004 -3.13544 D68 2.08914 0.00000 0.00007 -0.00021 -0.00014 2.08900 D69 -1.07232 0.00000 0.00012 -0.00002 0.00010 -1.07223 D70 0.01357 0.00000 0.00006 -0.00019 -0.00013 0.01344 D71 3.13529 0.00001 0.00011 -0.00001 0.00010 3.13540 D72 -2.05959 -0.00001 0.00007 -0.00025 -0.00018 -2.05977 D73 1.06214 0.00000 0.00012 -0.00006 0.00005 1.06219 D74 -0.00003 0.00000 -0.00007 0.00014 0.00007 0.00004 D75 2.10803 0.00000 -0.00008 0.00013 0.00005 2.10808 D76 -2.10138 0.00000 -0.00009 0.00012 0.00003 -2.10135 D77 -2.10801 0.00000 -0.00008 0.00011 0.00003 -2.10798 D78 0.00005 0.00000 -0.00010 0.00010 0.00001 0.00005 D79 2.07382 0.00000 -0.00011 0.00009 -0.00001 2.07381 D80 2.10147 0.00000 -0.00009 0.00007 -0.00002 2.10146 D81 -2.07366 0.00000 -0.00011 0.00007 -0.00004 -2.07370 D82 0.00011 0.00000 -0.00012 0.00006 -0.00006 0.00006 D83 0.02277 0.00000 -0.00001 -0.00010 -0.00012 0.02265 D84 -3.13469 0.00000 -0.00002 -0.00010 -0.00012 -3.13481 D85 -0.02280 0.00000 -0.00003 0.00019 0.00016 -0.02264 D86 3.13486 0.00000 -0.00007 0.00004 -0.00003 3.13483 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-8.845857D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3441 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5361 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5351 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5361 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5351 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(7,8) 1.121 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5493 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5109 -DE/DX = 0.0 ! ! R15 R(9,10) 1.121 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5109 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1207 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1192 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5254 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1207 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1192 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3985 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2199 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3985 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2319 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.661 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.1033 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.6434 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6382 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.4713 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3529 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.6606 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8899 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.6447 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6354 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.4732 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3557 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.6593 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8881 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2304 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.1044 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6611 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.7012 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.58 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.1881 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.278 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.8956 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.1107 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5805 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.7038 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.1896 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.277 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1098 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.8926 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.3157 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0582 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0684 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.5979 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4143 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.3357 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0667 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.3194 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0532 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4152 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3345 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6013 -DE/DX = 0.0 ! ! A43 A(7,19,21) 111.0632 -DE/DX = 0.0 ! ! A44 A(7,19,23) 133.2269 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.7016 -DE/DX = 0.0 ! ! A46 A(9,20,21) 111.0635 -DE/DX = 0.0 ! ! A47 A(9,20,22) 133.226 -DE/DX = 0.0 ! ! A48 A(21,20,22) 115.7019 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.6363 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.7888 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.9859 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5829 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8882 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6911 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.7401 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.2686 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.2659 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0032 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -66.5679 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8764 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.5892 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 56.0741 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.5183 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.7688 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 177.8568 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.699 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.0138 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.0345 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.4732 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.1342 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.0036 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.4351 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8277 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.5419 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 60.0194 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.3732 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.7981 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8875 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.9978 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6878 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5737 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.7407 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8747 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 66.5703 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -171.5877 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.5157 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -56.0707 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.7713 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.7029 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -177.8521 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.0101 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.473 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.1377 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0367 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.433 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8223 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.0032 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.0229 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.3663 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.5408 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0038 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.507 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 121.3524 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.4964 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0067 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -117.1474 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.3584 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 117.1384 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0022 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -119.6942 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 61.4299 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 118.0126 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -60.8633 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -0.7736 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -179.6495 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 119.6989 -DE/DX = 0.0 ! ! D69 D(3,9,20,22) -61.4395 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 0.7774 -DE/DX = 0.0 ! ! D71 D(7,9,20,22) 179.6391 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -118.0057 -DE/DX = 0.0 ! ! D73 D(10,9,20,22) 60.8559 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0015 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.7811 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.4004 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.78 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0026 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8212 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.4055 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8119 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0066 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) 1.3047 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -179.6043 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -1.3062 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 179.6143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086919 0.581246 -0.471185 2 6 0 -0.613810 0.459322 -0.191413 3 6 0 -1.482810 2.886704 -0.249583 4 6 0 -2.539795 1.846341 -0.501573 5 1 0 -2.686409 -0.321178 -0.616733 6 1 0 -3.573357 2.156496 -0.676196 7 6 0 0.110420 1.238993 -1.299222 8 1 0 -0.044853 0.727654 -2.284604 9 6 0 -0.411625 2.697305 -1.334112 10 1 0 -0.840925 2.951775 -2.337874 11 1 0 -1.888113 3.928335 -0.280926 12 1 0 -0.265828 -0.603120 -0.172417 13 6 0 -0.855438 2.584443 1.118485 14 1 0 -0.017886 3.304178 1.309374 15 1 0 -1.624770 2.741329 1.916008 16 6 0 -0.341403 1.148647 1.152884 17 1 0 0.759564 1.132492 1.361444 18 1 0 -0.848716 0.573355 1.967886 19 6 0 1.593840 1.384596 -1.051902 20 6 0 0.823572 3.536328 -1.103324 21 8 0 1.958828 2.731717 -0.963616 22 8 0 1.016004 4.739056 -1.036000 23 8 0 2.504433 0.581101 -0.936442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504389 0.000000 3 C 2.393573 2.578900 0.000000 4 C 1.344056 2.393625 1.504351 0.000000 5 H 1.093133 2.255159 3.445861 2.175522 0.000000 6 H 2.175532 3.445915 2.255125 1.093132 2.632314 7 C 2.438560 1.536111 2.520928 2.833507 3.274474 8 H 2.734951 2.185672 3.297048 3.264261 3.295399 9 C 2.833541 2.520953 1.536070 2.438518 3.847143 10 H 3.264419 3.297150 2.185683 2.734985 4.132838 11 H 3.358382 3.696743 1.118145 2.192732 4.336866 12 H 2.192796 1.118139 3.696737 3.358441 2.477119 13 C 2.838379 2.508058 1.535111 2.450804 3.847865 14 H 3.855600 3.271191 2.179594 3.429992 4.896336 15 H 3.252420 3.266621 2.175102 2.735503 4.113490 16 C 2.450790 1.535092 2.508100 2.838474 3.284963 17 H 3.429995 2.179605 3.271224 3.855669 4.230965 18 H 2.735375 2.175030 3.266623 3.252456 3.295081 19 C 3.811901 2.543677 3.516507 4.195595 4.628128 20 C 4.195601 3.516478 2.543675 3.811876 5.238042 21 O 4.608154 3.518315 3.518342 4.608143 5.569445 22 O 5.218672 4.656796 3.208385 4.614881 6.284077 23 O 4.614865 3.208324 4.656790 5.218639 5.278367 6 7 8 9 10 6 H 0.000000 7 C 3.847101 0.000000 8 H 4.132663 1.120962 0.000000 9 C 3.274427 1.549329 2.217539 0.000000 10 H 3.295425 2.217539 2.362897 1.120979 0.000000 11 H 2.477035 3.501945 4.201987 2.191952 2.506254 12 H 4.336936 2.191947 2.506216 3.501941 4.202049 13 C 3.284981 2.930602 3.960521 2.494983 3.475854 14 H 4.230961 3.329598 4.422203 2.740683 3.755529 15 H 3.295230 3.950392 4.918960 3.469429 4.330614 16 C 3.847963 2.495021 3.475845 2.930601 3.960579 17 H 4.896403 2.740779 3.755615 3.329616 4.422252 18 H 4.113534 3.469439 4.330551 3.950367 4.918995 19 C 5.238025 1.510928 2.153240 2.413449 3.168258 20 C 4.628105 2.413444 3.168317 1.510938 2.153223 21 O 5.569430 2.399472 3.126662 2.399478 3.126600 22 O 5.278382 3.624888 4.333103 2.509133 2.887463 23 O 6.284038 2.509129 2.887539 3.624894 4.333074 11 12 13 14 15 11 H 0.000000 12 H 4.814319 0.000000 13 C 2.197911 3.489215 0.000000 14 H 2.533056 4.186186 1.120692 0.000000 15 H 2.510947 4.170560 1.119163 1.807451 0.000000 16 C 3.489239 2.197912 1.525427 2.185285 2.183123 17 H 4.186205 2.533082 2.185274 2.307241 2.929325 18 H 4.170538 2.510926 2.183117 2.929388 2.303271 19 C 4.380526 2.860572 3.485567 3.443557 4.583521 20 C 2.860637 4.380458 2.943059 2.565747 3.967716 21 O 4.086185 4.086102 3.503845 3.066201 4.597227 22 O 3.108263 5.561269 3.575816 2.937445 4.436097 23 O 5.561307 3.108128 4.418693 4.338310 5.463824 16 17 18 19 20 16 C 0.000000 17 H 1.120663 0.000000 18 H 1.119176 1.807476 0.000000 19 C 2.943114 2.565894 3.967785 0.000000 20 C 3.485493 3.443488 4.583458 2.286025 0.000000 21 O 3.503819 3.066213 4.597231 1.398480 1.398471 22 O 4.418689 4.338295 5.463843 3.403903 1.219884 23 O 3.575776 2.937496 4.436079 1.219883 3.403897 21 22 23 21 O 0.000000 22 O 2.218911 0.000000 23 O 2.218913 4.417457 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 -2.342948 -0.672027 -0.660303 2 6 0 -1.122914 -1.289458 -0.033020 3 6 0 -1.122944 1.289442 -0.033068 4 6 0 -2.342920 0.672030 -0.660390 5 1 0 -3.133507 -1.316156 -1.054073 6 1 0 -3.133462 1.316158 -1.054191 7 6 0 0.087814 -0.774649 -0.825955 8 1 0 0.056431 -1.181417 -1.870038 9 6 0 0.087807 0.774680 -0.825921 10 1 0 0.056541 1.181480 -1.870014 11 1 0 -1.150580 2.407154 -0.047409 12 1 0 -1.150476 -2.407165 -0.047392 13 6 0 -1.027827 0.762707 1.405705 14 1 0 -0.091979 1.153643 1.882474 15 1 0 -1.895899 1.151625 1.995384 16 6 0 -1.027787 -0.762720 1.405731 17 1 0 -0.091970 -1.153598 1.882540 18 1 0 -1.895923 -1.151646 1.995334 19 6 0 1.411251 -1.143013 -0.196889 20 6 0 1.411230 1.143011 -0.196782 21 8 0 2.146377 -0.000004 0.133060 22 8 0 1.949716 2.208725 0.053030 23 8 0 1.949687 -2.208732 0.053002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961972 0.9031904 0.6743915 ********************************************************************** 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 -- -1.59341 -1.48292 -1.45386 -1.37369 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17972 -0.97502 -0.90160 -0.87238 Alpha occ. eigenvalues -- -0.84118 -0.79482 -0.69155 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66009 -0.63042 -0.59976 -0.58575 -0.56732 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12498 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066977 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163550 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854446 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854443 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.136899 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857638 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877489 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877487 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164492 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902773 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901348 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164490 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902762 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901350 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694775 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694780 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249343 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254959 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254954 Mulliken charges: 1 1 C -0.163546 2 C -0.066975 3 C -0.066977 4 C -0.163550 5 H 0.145554 6 H 0.145557 7 C -0.136899 8 H 0.142362 9 C -0.136885 10 H 0.142362 11 H 0.122511 12 H 0.122513 13 C -0.164492 14 H 0.097227 15 H 0.098652 16 C -0.164490 17 H 0.097238 18 H 0.098650 19 C 0.305225 20 C 0.305220 21 O -0.249343 22 O -0.254959 23 O -0.254954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017992 2 C 0.055538 3 C 0.055534 4 C -0.017993 7 C 0.005463 9 C 0.005477 13 C 0.031387 16 C 0.031398 19 C 0.305225 20 C 0.305220 21 O -0.249343 22 O -0.254959 23 O -0.254954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9902 Y= 0.0000 Z= -1.6548 Tot= 5.2574 N-N= 4.753741115914D+02 E-N=-8.523586895248D+02 KE=-4.740244677395D+01 1\1\GINC-CX1-29-10-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\31-Oct-2013\0\ \# opt am1 geom=connectivity\\exo\\0,1\C,-2.0869188012,0.5812456869,-0 .4711854667\C,-0.6138099499,0.4593222947,-0.1914128354\C,-1.4828095979 ,2.8867040393,-0.2495827221\C,-2.5397954888,1.8463413928,-0.5015734379 \H,-2.6864086146,-0.3211778925,-0.6167332105\H,-3.5733565993,2.1564957 85,-0.6761959535\C,0.1104204655,1.2389931367,-1.2992218937\H,-0.044852 9235,0.7276540323,-2.284603796\C,-0.4116248283,2.6973046153,-1.3341119 067\H,-0.8409254426,2.9517746583,-2.3378743837\H,-1.8881125674,3.92833 53104,-0.2809260368\H,-0.26582846,-0.6031195102,-0.1724171445\C,-0.855 4384078,2.5844429995,1.1184850569\H,-0.0178860557,3.3041783637,1.30937 36766\H,-1.6247696158,2.7413286866,1.9160081168\C,-0.3414028488,1.1486 466223,1.1528839008\H,0.7595635989,1.1324917708,1.3614438419\H,-0.8487 164368,0.5733553705,1.9678858216\C,1.5938404345,1.3845959317,-1.051902 0483\C,0.823572128,3.5363281864,-1.1033240497\O,1.9588276676,2.7317174 073,-0.9636159285\O,1.0160043545,4.7390564046,-1.0359999864\O,2.504433 3794,0.5811008177,-0.9364420443\\Version=ES64L-G09RevD.01\State=1-A\HF =-0.1599094\RMSD=2.217e-09\RMSF=9.006e-06\Dipole=-1.9451713,-0.6983512 ,-0.0834534\PG=C01 [X(C10H10O3)]\\@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 1 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:43:09 2013.