Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81923/Gau-13165.inp" -scrdir="/home/scan-user-1/run/81923/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13166. 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.5536123.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; ---- endo ---- 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 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 0.67753 0.10688 -2.5423 C 0.15292 2.7017 -3.2898 O 1.0436 1.29958 -4.164 O 0.59301 3.91028 -3.17016 O 0.7199 -1.41604 -2.6296 C 0.14945 1.2595 -1.40145 H 0.99838 1.90469 -1.49069 C -0.31218 2.67982 -1.37166 H -0.11554 3.49095 -0.70211 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(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,12) 1.5256 estimate D2E/DX2 ! ! R6 R(2,20) 1.5271 estimate D2E/DX2 ! ! R7 R(3,4) 1.5359 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,9) 1.5389 estimate D2E/DX2 ! ! R10 R(3,22) 1.5374 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.5236 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! R17 R(15,17) 2.0461 estimate D2E/DX2 ! ! R18 R(15,19) 1.526 estimate D2E/DX2 ! ! R19 R(15,20) 1.7056 estimate D2E/DX2 ! ! R20 R(16,17) 1.8771 estimate D2E/DX2 ! ! R21 R(16,18) 1.2918 estimate D2E/DX2 ! ! R22 R(16,22) 1.9738 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.4937 estimate D2E/DX2 ! ! R25 R(22,23) 1.07 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(1,2,8) 111.2447 estimate D2E/DX2 ! ! A5 A(1,2,12) 104.4224 estimate D2E/DX2 ! ! A6 A(1,2,20) 104.4781 estimate D2E/DX2 ! ! A7 A(8,2,12) 109.1096 estimate D2E/DX2 ! ! A8 A(8,2,20) 109.4218 estimate D2E/DX2 ! ! A9 A(12,2,20) 117.9446 estimate D2E/DX2 ! ! A10 A(4,3,7) 110.0882 estimate D2E/DX2 ! ! A11 A(4,3,9) 113.4899 estimate D2E/DX2 ! ! A12 A(4,3,22) 112.3791 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.7909 estimate D2E/DX2 ! ! A14 A(7,3,22) 110.5322 estimate D2E/DX2 ! ! A15 A(9,3,22) 100.2041 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(3,9,10) 103.9583 estimate D2E/DX2 ! ! A20 A(3,9,11) 115.3708 estimate D2E/DX2 ! ! A21 A(3,9,12) 108.5386 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.566 estimate D2E/DX2 ! ! A23 A(10,9,12) 111.0779 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.3006 estimate D2E/DX2 ! ! A25 A(2,12,9) 107.6794 estimate D2E/DX2 ! ! A26 A(2,12,13) 115.694 estimate D2E/DX2 ! ! A27 A(2,12,14) 104.1219 estimate D2E/DX2 ! ! A28 A(9,12,13) 108.7041 estimate D2E/DX2 ! ! A29 A(9,12,14) 111.156 estimate D2E/DX2 ! ! A30 A(13,12,14) 109.4353 estimate D2E/DX2 ! ! A31 A(17,15,19) 122.1023 estimate D2E/DX2 ! ! A32 A(17,15,20) 101.0472 estimate D2E/DX2 ! ! A33 A(19,15,20) 136.1615 estimate D2E/DX2 ! ! A34 A(17,16,18) 125.4747 estimate D2E/DX2 ! ! A35 A(17,16,22) 123.7869 estimate D2E/DX2 ! ! A36 A(18,16,22) 90.0371 estimate D2E/DX2 ! ! A37 A(15,17,16) 88.9344 estimate D2E/DX2 ! ! A38 A(2,20,15) 109.2463 estimate D2E/DX2 ! ! A39 A(2,20,21) 133.7621 estimate D2E/DX2 ! ! A40 A(2,20,22) 107.3937 estimate D2E/DX2 ! ! A41 A(15,20,21) 96.0877 estimate D2E/DX2 ! ! A42 A(15,20,22) 138.7297 estimate D2E/DX2 ! ! A43 A(21,20,22) 70.9449 estimate D2E/DX2 ! ! A44 A(3,22,16) 139.6829 estimate D2E/DX2 ! ! A45 A(3,22,20) 110.243 estimate D2E/DX2 ! ! A46 A(3,22,23) 73.0319 estimate D2E/DX2 ! ! A47 A(16,22,20) 85.3159 estimate D2E/DX2 ! ! A48 A(16,22,23) 123.8057 estimate D2E/DX2 ! ! A49 A(20,22,23) 132.5698 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.6492 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 62.0905 estimate D2E/DX2 ! ! D3 D(4,1,2,20) -62.391 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 59.4865 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.0722 estimate D2E/DX2 ! ! D6 D(5,1,2,20) 177.4463 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(1,2,12,9) -70.1171 estimate D2E/DX2 ! ! D12 D(1,2,12,13) 168.0887 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 47.9689 estimate D2E/DX2 ! ! D14 D(8,2,12,9) 170.8662 estimate D2E/DX2 ! ! D15 D(8,2,12,13) 49.072 estimate D2E/DX2 ! ! D16 D(8,2,12,14) -71.0478 estimate D2E/DX2 ! ! D17 D(20,2,12,9) 45.2641 estimate D2E/DX2 ! ! D18 D(20,2,12,13) -76.5301 estimate D2E/DX2 ! ! D19 D(20,2,12,14) 163.3501 estimate D2E/DX2 ! ! D20 D(1,2,20,15) -91.5108 estimate D2E/DX2 ! ! D21 D(1,2,20,21) 149.1547 estimate D2E/DX2 ! ! D22 D(1,2,20,22) 69.1579 estimate D2E/DX2 ! ! D23 D(8,2,20,15) 27.689 estimate D2E/DX2 ! ! D24 D(8,2,20,21) -91.6454 estimate D2E/DX2 ! ! D25 D(8,2,20,22) -171.6423 estimate D2E/DX2 ! ! D26 D(12,2,20,15) 153.1382 estimate D2E/DX2 ! ! D27 D(12,2,20,21) 33.8038 estimate D2E/DX2 ! ! D28 D(12,2,20,22) -46.1931 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 179.6475 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -60.2033 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -56.8456 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 63.3037 estimate D2E/DX2 ! ! D33 D(22,3,4,1) 55.9746 estimate D2E/DX2 ! ! D34 D(22,3,4,6) 176.1238 estimate D2E/DX2 ! ! D35 D(4,3,9,10) 164.6402 estimate D2E/DX2 ! ! D36 D(4,3,9,11) -75.3741 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 46.3322 estimate D2E/DX2 ! ! D38 D(7,3,9,10) -71.6905 estimate D2E/DX2 ! ! D39 D(7,3,9,11) 48.2952 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 170.0015 estimate D2E/DX2 ! ! D41 D(22,3,9,10) 44.6378 estimate D2E/DX2 ! ! D42 D(22,3,9,11) 164.6235 estimate D2E/DX2 ! ! D43 D(22,3,9,12) -73.6702 estimate D2E/DX2 ! ! D44 D(4,3,22,16) 60.368 estimate D2E/DX2 ! ! D45 D(4,3,22,20) -47.0935 estimate D2E/DX2 ! ! D46 D(4,3,22,23) -176.9836 estimate D2E/DX2 ! ! D47 D(7,3,22,16) -63.0571 estimate D2E/DX2 ! ! D48 D(7,3,22,20) -170.5186 estimate D2E/DX2 ! ! D49 D(7,3,22,23) 59.5913 estimate D2E/DX2 ! ! D50 D(9,3,22,16) -178.8285 estimate D2E/DX2 ! ! D51 D(9,3,22,20) 73.7099 estimate D2E/DX2 ! ! D52 D(9,3,22,23) -56.1802 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 17.1048 estimate D2E/DX2 ! ! D54 D(3,9,12,13) 143.1444 estimate D2E/DX2 ! ! D55 D(3,9,12,14) -96.3446 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -96.5929 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 29.4468 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 149.9578 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 143.0428 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -90.9176 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 29.5934 estimate D2E/DX2 ! ! D62 D(19,15,17,16) 159.8572 estimate D2E/DX2 ! ! D63 D(20,15,17,16) -12.0514 estimate D2E/DX2 ! ! D64 D(17,15,20,2) 165.7375 estimate D2E/DX2 ! ! D65 D(17,15,20,21) -53.5478 estimate D2E/DX2 ! ! D66 D(17,15,20,22) 14.3516 estimate D2E/DX2 ! ! D67 D(19,15,20,2) -4.3501 estimate D2E/DX2 ! ! D68 D(19,15,20,21) 136.3646 estimate D2E/DX2 ! ! D69 D(19,15,20,22) -155.736 estimate D2E/DX2 ! ! D70 D(18,16,17,15) 131.8956 estimate D2E/DX2 ! ! D71 D(22,16,17,15) 13.3548 estimate D2E/DX2 ! ! D72 D(17,16,22,3) -123.8596 estimate D2E/DX2 ! ! D73 D(17,16,22,20) -7.7558 estimate D2E/DX2 ! ! D74 D(17,16,22,23) 131.8851 estimate D2E/DX2 ! ! D75 D(18,16,22,3) 101.817 estimate D2E/DX2 ! ! D76 D(18,16,22,20) -142.0792 estimate D2E/DX2 ! ! D77 D(18,16,22,23) -2.4383 estimate D2E/DX2 ! ! D78 D(2,20,22,3) -15.7233 estimate D2E/DX2 ! ! D79 D(2,20,22,16) -157.4605 estimate D2E/DX2 ! ! D80 D(2,20,22,23) 69.4805 estimate D2E/DX2 ! ! D81 D(15,20,22,3) 135.995 estimate D2E/DX2 ! ! D82 D(15,20,22,16) -5.7422 estimate D2E/DX2 ! ! D83 D(15,20,22,23) -138.8012 estimate D2E/DX2 ! ! D84 D(21,20,22,3) -146.9184 estimate D2E/DX2 ! ! D85 D(21,20,22,16) 71.3444 estimate D2E/DX2 ! ! D86 D(21,20,22,23) -61.7146 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 1 0 -1.976799 3.793087 -0.564163 8 1 0 -0.093159 -0.439986 -0.130026 9 6 0 -0.879585 2.686800 0.919170 10 1 0 -0.010673 3.307206 0.848531 11 1 0 -1.478385 3.001822 1.748085 12 6 0 -0.495404 1.228145 1.133509 13 1 0 0.435177 1.192272 1.660416 14 1 0 -1.243596 0.710484 1.696657 15 6 0 0.677535 0.106877 -2.542303 16 6 0 0.152923 2.701697 -3.289799 17 8 0 1.043597 1.299576 -4.164002 18 8 0 0.593006 3.910284 -3.170165 19 8 0 0.719905 -1.416038 -2.629597 20 6 0 0.149448 1.259505 -1.401450 21 1 0 0.998375 1.904687 -1.490689 22 6 0 -0.312181 2.679818 -1.371657 23 1 0 -0.115541 3.490953 -0.702110 --------------------------------------------------------------------- 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 H 3.320722 3.583705 1.070000 2.152413 3.963990 8 H 2.198864 1.070000 3.583548 3.379009 2.509050 9 C 2.930028 2.461753 1.538863 2.571252 3.312193 10 H 3.776989 3.011226 2.075418 3.418713 4.281947 11 H 3.505050 3.301523 2.219018 3.006802 3.621488 12 C 2.448070 1.525551 2.485996 2.864715 2.624979 13 H 3.433561 2.210805 3.327573 3.909177 3.580424 14 H 2.454276 2.066094 3.033389 2.973393 2.172963 15 C 3.346755 2.637829 4.076875 4.082699 4.211720 16 C 4.111372 3.806602 3.299573 3.874387 5.178228 17 O 4.769696 4.299859 4.765291 5.020357 5.781546 18 O 5.024264 4.608314 3.617649 4.562490 6.060374 19 O 3.900207 3.333263 5.269169 4.956420 4.504960 20 C 2.450213 1.527110 2.486763 2.869731 3.388408 21 H 3.465577 2.395274 2.891074 3.680702 4.382448 22 C 2.899267 2.434574 1.537385 2.553557 3.857012 23 H 3.576852 3.015022 1.596340 3.040259 4.395222 6 7 8 9 10 6 H 0.000000 7 H 2.473717 0.000000 8 H 4.021095 4.653546 0.000000 9 C 2.828447 2.151286 3.390586 0.000000 10 H 3.800526 2.469299 3.873735 1.070000 0.000000 11 H 2.871116 2.494195 4.158388 1.070000 1.748324 12 C 3.194501 3.414023 2.130958 1.523552 2.153757 13 H 4.247431 4.186959 2.479735 2.124067 2.308871 14 H 2.992305 3.892472 2.446192 2.154720 2.997062 15 C 5.092035 4.954460 2.590773 4.589381 4.713118 16 C 4.894420 3.627112 4.462611 4.333788 4.185592 17 O 6.089782 5.319702 4.537759 5.609069 5.501595 18 O 5.482270 3.661814 5.351459 4.515318 4.108290 19 O 5.858645 6.218779 2.803855 5.655563 5.911019 20 C 3.849232 3.411893 2.136269 2.912277 3.046495 21 H 4.635242 3.643648 2.922386 3.153705 2.908124 22 C 3.468941 2.159252 3.364936 2.360061 2.326748 23 H 3.737515 1.890661 3.972412 1.964427 1.565007 11 12 13 14 15 11 H 0.000000 12 C 2.118935 0.000000 13 H 2.635124 1.070000 0.000000 14 H 2.303910 1.070000 1.746915 0.000000 15 C 5.606792 4.018037 4.347375 4.692959 0.000000 16 C 5.303915 4.707158 5.182920 5.547967 2.750829 17 O 6.649120 5.516996 5.857093 6.318671 2.046080 18 O 5.413422 5.186532 5.544999 6.107191 3.855808 19 O 6.596519 4.757063 5.028774 5.205180 1.526003 20 C 3.950326 2.615881 3.075904 3.440968 1.705571 21 H 4.222286 3.094430 3.279358 4.075748 2.107356 22 C 3.346119 2.901169 3.459018 3.763026 2.994991 23 H 2.846059 2.938382 3.341969 3.841562 3.932842 16 17 18 19 20 16 C 0.000000 17 O 1.877092 0.000000 18 O 1.291769 2.829583 0.000000 19 O 4.208691 3.135879 5.355186 0.000000 20 C 2.376088 2.903929 3.217410 2.998716 0.000000 21 H 2.141685 2.741315 2.647146 3.521629 1.070000 22 C 1.973846 3.397115 2.359669 4.407227 1.493746 23 H 2.718663 4.257983 2.601763 5.337764 2.353434 21 22 23 21 H 0.000000 22 C 1.527270 0.000000 23 H 2.092583 1.070000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312966 1.161248 1.194356 2 6 0 -0.907481 1.190374 -0.324153 3 6 0 -1.520987 -1.116989 0.462286 4 6 0 -1.655454 -0.120491 1.623305 5 1 0 -2.154857 1.806186 1.336391 6 1 0 -2.666296 -0.119181 1.974156 7 1 0 -1.777689 -2.102068 0.791866 8 1 0 -0.653639 2.181082 -0.638737 9 6 0 -2.365730 -0.742619 -0.768306 10 1 0 -1.962194 -1.348605 -1.552423 11 1 0 -3.415723 -0.927233 -0.677017 12 6 0 -2.164190 0.738761 -1.061740 13 1 0 -2.155809 0.880443 -2.122285 14 1 0 -2.946181 1.327832 -0.630015 15 6 0 1.726738 1.255957 -0.202783 16 6 0 1.761343 -1.437051 0.357192 17 8 0 3.140706 -0.182408 0.141079 18 8 0 1.710987 -2.599819 -0.203255 19 8 0 2.028699 2.743649 -0.046971 20 6 0 0.329709 0.298912 -0.406125 21 1 0 0.736087 -0.334995 -1.166335 22 6 0 -0.114765 -1.105593 -0.158970 23 1 0 -0.704127 -1.789896 -0.732802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0843268 0.7237553 0.5186085 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 448.5337046561 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) = 0.657220568912 A.U. after 24 cycles NFock= 23 Conv=0.49D-08 -V/T= 1.0144 ********************************************************************** 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 -- -1.58120 -1.38062 -1.25713 -1.23814 -1.21559 Alpha occ. eigenvalues -- -1.19829 -1.16104 -0.93411 -0.90528 -0.85940 Alpha occ. eigenvalues -- -0.79435 -0.77861 -0.68039 -0.67173 -0.62450 Alpha occ. eigenvalues -- -0.61470 -0.56299 -0.55774 -0.55352 -0.53893 Alpha occ. eigenvalues -- -0.52095 -0.51915 -0.51090 -0.50343 -0.49775 Alpha occ. eigenvalues -- -0.48287 -0.46806 -0.46052 -0.45175 -0.43533 Alpha occ. eigenvalues -- -0.40887 -0.39572 -0.37634 -0.35416 Alpha virt. eigenvalues -- -0.07945 -0.07139 -0.03185 -0.02962 0.01183 Alpha virt. eigenvalues -- 0.02887 0.06720 0.07283 0.07578 0.08777 Alpha virt. eigenvalues -- 0.09603 0.10153 0.10651 0.10934 0.11589 Alpha virt. eigenvalues -- 0.12503 0.12927 0.13182 0.13715 0.14150 Alpha virt. eigenvalues -- 0.14437 0.14688 0.14877 0.15036 0.15342 Alpha virt. eigenvalues -- 0.16565 0.17297 0.21028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149160 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.061771 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144924 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145185 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861385 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861309 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.879466 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876086 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.173631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907161 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889783 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159026 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.890472 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900241 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.612094 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.770621 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.276513 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.311761 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.307658 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.106235 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.834661 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.091372 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.789484 Mulliken charges: 1 1 C -0.149160 2 C -0.061771 3 C -0.144924 4 C -0.145185 5 H 0.138615 6 H 0.138691 7 H 0.120534 8 H 0.123914 9 C -0.173631 10 H 0.092839 11 H 0.110217 12 C -0.159026 13 H 0.109528 14 H 0.099759 15 C 0.387906 16 C 0.229379 17 O -0.276513 18 O -0.311761 19 O -0.307658 20 C -0.106235 21 H 0.165339 22 C -0.091372 23 H 0.210516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010545 2 C 0.062143 3 C -0.024390 4 C -0.006495 9 C 0.029426 12 C 0.050260 15 C 0.387906 16 C 0.229379 17 O -0.276513 18 O -0.311761 19 O -0.307658 20 C 0.059104 22 C 0.119144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6992 Y= -0.5256 Z= -2.2135 Tot= 8.0283 N-N= 4.485337046561D+02 E-N=-8.012545937563D+02 KE=-4.551024063788D+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 0.028573808 0.073551882 0.038358610 2 6 -0.021995686 -0.006821121 -0.056678345 3 6 -0.059741873 -0.041236166 -0.051903466 4 6 0.082882528 -0.027697527 0.056171324 5 1 -0.020137665 -0.047878486 -0.009683011 6 1 -0.047111769 0.013714838 -0.015298707 7 1 -0.020988895 0.033559455 -0.004105233 8 1 0.012544095 -0.034659739 0.002044412 9 6 -0.023653302 -0.042238722 -0.000367997 10 1 0.035735414 0.022885427 0.021052890 11 1 -0.024294978 0.014174893 0.020627539 12 6 -0.003093439 0.026270753 -0.040395675 13 1 0.032307566 -0.006830446 0.011499104 14 1 -0.024598502 -0.015337860 0.027924003 15 6 -0.042635514 -0.155287515 -0.047369204 16 6 0.091789464 0.104967441 0.028297970 17 8 -0.072893933 0.025287950 0.131693817 18 8 -0.040155678 -0.140360823 -0.061502646 19 8 -0.001194301 0.297714534 0.016473620 20 6 0.029841174 -0.060540275 0.009237618 21 1 0.100014200 -0.022080467 0.024287578 22 6 -0.103698816 -0.063132742 -0.061721417 23 1 0.092506102 0.051974715 -0.038642784 ------------------------------------------------------------------- Cartesian Forces: Max 0.297714534 RMS 0.063962802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.298087579 RMS 0.035640441 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 --- 0.00258 0.00345 0.00551 0.00710 0.01149 Eigenvalues --- 0.01384 0.02011 0.02211 0.02381 0.02787 Eigenvalues --- 0.02998 0.03512 0.03618 0.03869 0.03988 Eigenvalues --- 0.04416 0.04571 0.05000 0.05250 0.05496 Eigenvalues --- 0.05724 0.05844 0.06863 0.07317 0.07419 Eigenvalues --- 0.07693 0.07838 0.08249 0.08684 0.08978 Eigenvalues --- 0.09614 0.10204 0.11389 0.11642 0.12465 Eigenvalues --- 0.12636 0.17053 0.17890 0.18676 0.19755 Eigenvalues --- 0.23251 0.24475 0.25095 0.25409 0.26167 Eigenvalues --- 0.26914 0.27369 0.28884 0.29456 0.29796 Eigenvalues --- 0.30430 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42596 0.69532 RFO step: Lambda=-3.43896310D-01 EMin= 2.57566487D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03345167 RMS(Int)= 0.00050591 Iteration 2 RMS(Cart)= 0.00056394 RMS(Int)= 0.00015191 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97062 -0.02492 0.00000 -0.01886 -0.01880 2.95182 R2 2.63490 -0.02375 0.00000 -0.01408 -0.01399 2.62090 R3 2.02201 0.02694 0.00000 0.01585 0.01585 2.03786 R4 2.02201 0.03683 0.00000 0.02167 0.02167 2.04368 R5 2.88287 0.00959 0.00000 0.00690 0.00688 2.88975 R6 2.88582 -0.01055 0.00000 -0.00668 -0.00664 2.87918 R7 2.90247 -0.03066 0.00000 -0.02064 -0.02063 2.88184 R8 2.02201 0.03941 0.00000 0.02318 0.02318 2.04519 R9 2.90803 0.04231 0.00000 0.02870 0.02871 2.93674 R10 2.90524 0.05062 0.00000 0.03406 0.03397 2.93921 R11 2.02201 0.02657 0.00000 0.01563 0.01563 2.03764 R12 2.02201 0.04090 0.00000 0.02406 0.02406 2.04607 R13 2.02201 0.03375 0.00000 0.01985 0.01985 2.04186 R14 2.87910 0.02177 0.00000 0.01600 0.01596 2.89505 R15 2.02201 0.03399 0.00000 0.02000 0.02000 2.04200 R16 2.02201 0.03932 0.00000 0.02313 0.02313 2.04514 R17 3.86653 -0.09002 0.00000 -0.08791 -0.08766 3.77887 R18 2.88373 -0.29809 0.00000 -0.19567 -0.19567 2.68805 R19 3.22306 -0.10835 0.00000 -0.08685 -0.08679 3.13627 R20 3.54719 -0.11104 0.00000 -0.10203 -0.10201 3.44518 R21 2.44109 -0.15070 0.00000 -0.06110 -0.06110 2.37999 R22 3.73003 -0.02606 0.00000 -0.02666 -0.02689 3.70314 R23 2.02201 0.06401 0.00000 0.03766 0.03766 2.05966 R24 2.82277 0.02491 0.00000 0.01558 0.01540 2.83817 R25 2.02201 0.03222 0.00000 0.01895 0.01895 2.04096 A1 1.95796 0.01324 0.00000 0.00911 0.00913 1.96709 A2 1.89654 0.01041 0.00000 0.01282 0.01252 1.90906 A3 1.89650 0.01043 0.00000 0.01291 0.01267 1.90917 A4 1.94159 -0.00087 0.00000 -0.00293 -0.00289 1.93869 A5 1.82251 -0.01532 0.00000 -0.01265 -0.01266 1.80985 A6 1.82349 0.00339 0.00000 0.00408 0.00411 1.82760 A7 1.90432 0.01020 0.00000 0.01152 0.01151 1.91583 A8 1.90977 -0.00784 0.00000 -0.00571 -0.00576 1.90401 A9 2.05852 0.00940 0.00000 0.00452 0.00450 2.06302 A10 1.92140 0.00489 0.00000 0.00266 0.00270 1.92410 A11 1.98077 -0.02266 0.00000 -0.02007 -0.02003 1.96074 A12 1.96139 0.00306 0.00000 0.00202 0.00199 1.96337 A13 1.91621 0.00836 0.00000 0.00906 0.00901 1.92523 A14 1.92915 -0.00427 0.00000 -0.00224 -0.00226 1.92689 A15 1.74889 0.01096 0.00000 0.00915 0.00914 1.75803 A16 1.92022 0.01128 0.00000 0.00915 0.00911 1.92933 A17 1.90900 0.00719 0.00000 0.01004 0.00976 1.91877 A18 1.90854 0.01494 0.00000 0.01597 0.01575 1.92430 A19 1.81441 0.01115 0.00000 0.01031 0.01036 1.82477 A20 2.01360 -0.00239 0.00000 -0.00311 -0.00312 2.01048 A21 1.89436 -0.00520 0.00000 -0.00222 -0.00228 1.89208 A22 1.91229 -0.00519 0.00000 -0.00483 -0.00483 1.90746 A23 1.93867 -0.00635 0.00000 -0.00726 -0.00723 1.93144 A24 1.89020 0.00742 0.00000 0.00655 0.00657 1.89678 A25 1.87936 0.00052 0.00000 0.00114 0.00107 1.88043 A26 2.01924 -0.00032 0.00000 -0.00051 -0.00054 2.01870 A27 1.81727 -0.00089 0.00000 -0.00097 -0.00092 1.81635 A28 1.89724 0.00622 0.00000 0.00539 0.00547 1.90271 A29 1.94004 -0.00537 0.00000 -0.00476 -0.00480 1.93524 A30 1.91001 -0.00087 0.00000 -0.00092 -0.00093 1.90908 A31 2.13109 -0.01479 0.00000 -0.01123 -0.01142 2.11967 A32 1.76361 0.01701 0.00000 0.01415 0.01445 1.77806 A33 2.37647 -0.00202 0.00000 -0.00269 -0.00281 2.37366 A34 2.18995 -0.02591 0.00000 -0.01947 -0.01921 2.17074 A35 2.16049 -0.03514 0.00000 -0.02388 -0.02416 2.13633 A36 1.57144 0.06778 0.00000 0.05357 0.05375 1.62520 A37 1.55220 0.03245 0.00000 0.02573 0.02616 1.57836 A38 1.90671 0.01415 0.00000 0.00966 0.00950 1.91620 A39 2.33459 0.00092 0.00000 -0.00077 -0.00121 2.33338 A40 1.87437 0.01988 0.00000 0.01553 0.01539 1.88976 A41 1.67705 -0.01580 0.00000 -0.01253 -0.01193 1.66511 A42 2.42129 -0.04501 0.00000 -0.03712 -0.03727 2.38402 A43 1.23822 0.01596 0.00000 0.02020 0.02046 1.25868 A44 2.43793 -0.01090 0.00000 -0.00979 -0.00948 2.42845 A45 1.92410 -0.02477 0.00000 -0.01581 -0.01558 1.90852 A46 1.27465 0.04281 0.00000 0.04011 0.04007 1.31472 A47 1.48904 0.02934 0.00000 0.01979 0.01938 1.50843 A48 2.16082 -0.03507 0.00000 -0.03196 -0.03193 2.12888 A49 2.31378 -0.01120 0.00000 -0.00864 -0.00858 2.30520 D1 3.13547 0.01303 0.00000 0.01222 0.01237 -3.13535 D2 1.08368 0.01019 0.00000 0.00731 0.00742 1.09110 D3 -1.08893 0.00529 0.00000 0.00635 0.00648 -1.08245 D4 1.03823 -0.01526 0.00000 -0.01819 -0.01821 1.02003 D5 -1.01355 -0.01811 0.00000 -0.02311 -0.02315 -1.03670 D6 3.09702 -0.02300 0.00000 -0.02406 -0.02409 3.07293 D7 0.00448 0.00225 0.00000 0.00196 0.00198 0.00646 D8 -2.09224 -0.02762 0.00000 -0.02963 -0.02974 -2.12198 D9 2.10174 0.03052 0.00000 0.03231 0.03247 2.13421 D10 0.00502 0.00066 0.00000 0.00072 0.00075 0.00577 D11 -1.22377 0.00569 0.00000 0.00468 0.00473 -1.21904 D12 2.93370 -0.00256 0.00000 -0.00284 -0.00283 2.93087 D13 0.83721 -0.00066 0.00000 -0.00072 -0.00072 0.83649 D14 2.98218 0.00999 0.00000 0.00931 0.00942 2.99160 D15 0.85647 0.00174 0.00000 0.00178 0.00185 0.85832 D16 -1.24002 0.00364 0.00000 0.00390 0.00396 -1.23606 D17 0.79001 0.00412 0.00000 0.00323 0.00329 0.79330 D18 -1.33570 -0.00413 0.00000 -0.00429 -0.00427 -1.33998 D19 2.85100 -0.00224 0.00000 -0.00217 -0.00217 2.84883 D20 -1.59717 0.01585 0.00000 0.01768 0.01802 -1.57915 D21 2.60324 0.02310 0.00000 0.02686 0.02683 2.63007 D22 1.20703 -0.01751 0.00000 -0.01540 -0.01563 1.19141 D23 0.48326 0.01284 0.00000 0.01368 0.01404 0.49731 D24 -1.59951 0.02008 0.00000 0.02285 0.02285 -1.57666 D25 -2.99572 -0.02052 0.00000 -0.01941 -0.01960 -3.01532 D26 2.67277 0.02759 0.00000 0.02822 0.02856 2.70132 D27 0.58999 0.03484 0.00000 0.03740 0.03737 0.62735 D28 -0.80622 -0.00576 0.00000 -0.00487 -0.00509 -0.81131 D29 3.13544 -0.00540 0.00000 -0.00561 -0.00576 3.12968 D30 -1.05075 0.01976 0.00000 0.02238 0.02242 -1.02832 D31 -0.99214 -0.00717 0.00000 -0.00630 -0.00641 -0.99855 D32 1.10486 0.01799 0.00000 0.02169 0.02177 1.12663 D33 0.97694 -0.00567 0.00000 -0.00611 -0.00624 0.97070 D34 3.07394 0.01949 0.00000 0.02188 0.02194 3.09588 D35 2.87351 0.00058 0.00000 0.00138 0.00135 2.87486 D36 -1.31553 0.00050 0.00000 0.00077 0.00075 -1.31478 D37 0.80865 0.00455 0.00000 0.00547 0.00542 0.81407 D38 -1.25123 -0.00301 0.00000 -0.00273 -0.00277 -1.25400 D39 0.84291 -0.00308 0.00000 -0.00334 -0.00337 0.83954 D40 2.96709 0.00097 0.00000 0.00135 0.00130 2.96839 D41 0.77908 0.00072 0.00000 0.00266 0.00273 0.78181 D42 2.87322 0.00064 0.00000 0.00205 0.00213 2.87535 D43 -1.28579 0.00470 0.00000 0.00674 0.00681 -1.27898 D44 1.05362 0.01467 0.00000 0.01001 0.00994 1.06356 D45 -0.82194 0.00590 0.00000 0.00473 0.00476 -0.81717 D46 -3.08895 0.00601 0.00000 0.00350 0.00353 -3.08542 D47 -1.10055 0.00927 0.00000 0.00676 0.00668 -1.09387 D48 -2.97611 0.00050 0.00000 0.00147 0.00150 -2.97461 D49 1.04006 0.00060 0.00000 0.00025 0.00027 1.04033 D50 -3.12115 -0.00410 0.00000 -0.00725 -0.00731 -3.12846 D51 1.28648 -0.01286 0.00000 -0.01254 -0.01249 1.27399 D52 -0.98053 -0.01276 0.00000 -0.01376 -0.01372 -0.99425 D53 0.29853 -0.00590 0.00000 -0.00651 -0.00646 0.29208 D54 2.49834 -0.00198 0.00000 -0.00294 -0.00290 2.49545 D55 -1.68153 -0.00236 0.00000 -0.00354 -0.00349 -1.68502 D56 -1.68586 -0.01291 0.00000 -0.01371 -0.01369 -1.69956 D57 0.51394 -0.00899 0.00000 -0.01015 -0.01013 0.50381 D58 2.61726 -0.00937 0.00000 -0.01074 -0.01073 2.60653 D59 2.49657 -0.00739 0.00000 -0.00753 -0.00752 2.48904 D60 -1.58681 -0.00347 0.00000 -0.00397 -0.00396 -1.59077 D61 0.51650 -0.00385 0.00000 -0.00456 -0.00456 0.51195 D62 2.79004 -0.01012 0.00000 -0.00837 -0.00866 2.78137 D63 -0.21034 -0.01155 0.00000 -0.00981 -0.01007 -0.22041 D64 2.89267 -0.01343 0.00000 -0.01444 -0.01435 2.87832 D65 -0.93459 -0.01466 0.00000 -0.01817 -0.01833 -0.95292 D66 0.25048 0.00707 0.00000 0.01129 0.01105 0.26153 D67 -0.07592 -0.01393 0.00000 -0.01547 -0.01536 -0.09128 D68 2.38001 -0.01516 0.00000 -0.01920 -0.01935 2.36067 D69 -2.71811 0.00657 0.00000 0.01026 0.01003 -2.70807 D70 2.30201 0.03766 0.00000 0.03391 0.03391 2.33592 D71 0.23308 -0.00526 0.00000 -0.00576 -0.00569 0.22740 D72 -2.16176 0.01799 0.00000 0.01714 0.01720 -2.14455 D73 -0.13536 0.00989 0.00000 0.01195 0.01193 -0.12343 D74 2.30183 -0.00118 0.00000 -0.00250 -0.00251 2.29932 D75 1.77704 0.01304 0.00000 0.00929 0.00941 1.78645 D76 -2.47975 0.00493 0.00000 0.00410 0.00413 -2.47562 D77 -0.04256 -0.00613 0.00000 -0.01035 -0.01031 -0.05287 D78 -0.27442 0.00708 0.00000 0.00745 0.00754 -0.26688 D79 -2.74820 0.01314 0.00000 0.01396 0.01391 -2.73429 D80 1.21266 0.04120 0.00000 0.04656 0.04663 1.25929 D81 2.37356 -0.01383 0.00000 -0.01872 -0.01840 2.35516 D82 -0.10022 -0.00777 0.00000 -0.01221 -0.01204 -0.11225 D83 -2.42254 0.02029 0.00000 0.02038 0.02068 -2.40185 D84 -2.56421 0.00796 0.00000 0.00884 0.00855 -2.55566 D85 1.24519 0.01402 0.00000 0.01535 0.01492 1.26012 D86 -1.07712 0.04208 0.00000 0.04795 0.04764 -1.02948 Item Value Threshold Converged? Maximum Force 0.298088 0.000450 NO RMS Force 0.035640 0.000300 NO Maximum Displacement 0.258629 0.001800 NO RMS Displacement 0.033482 0.001200 NO Predicted change in Energy=-1.333314D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016334 0.473473 -0.604046 2 6 0 -0.502424 0.530880 -0.223602 3 6 0 -1.544351 2.817338 -0.473324 4 6 0 -2.583607 1.732316 -0.734698 5 1 0 -2.552991 -0.084866 0.146403 6 1 0 -3.411029 1.835500 -0.051032 7 1 0 -1.989073 3.797296 -0.588244 8 1 0 -0.085735 -0.463127 -0.134776 9 6 0 -0.890244 2.683093 0.929965 10 1 0 -0.009481 3.310903 0.880749 11 1 0 -1.508401 2.999635 1.757720 12 6 0 -0.498227 1.217471 1.142779 13 1 0 0.436494 1.177942 1.683511 14 1 0 -1.260113 0.691912 1.703634 15 6 0 0.650780 0.139551 -2.526868 16 6 0 0.153095 2.696255 -3.297082 17 8 0 0.997985 1.303379 -4.115494 18 8 0 0.602097 3.872017 -3.250610 19 8 0 0.678334 -1.279177 -2.626041 20 6 0 0.163213 1.247724 -1.391681 21 1 0 1.044978 1.881970 -1.482041 22 6 0 -0.295234 2.677936 -1.389526 23 1 0 -0.066761 3.510249 -0.740279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562037 0.000000 3 C 2.394485 2.525047 0.000000 4 C 1.386922 2.456826 1.525006 0.000000 5 H 1.078387 2.172757 3.134359 2.019759 0.000000 6 H 2.026355 3.192459 2.151004 1.078273 2.112585 7 H 3.323973 3.607293 1.082267 2.153849 3.991102 8 H 2.196508 1.081467 3.606055 3.379237 2.511870 9 C 2.916109 2.472477 1.554058 2.557843 3.322694 10 H 3.779296 3.031684 2.105456 3.424577 4.305804 11 H 3.495343 3.321501 2.238767 2.995715 3.633408 12 C 2.430963 1.529190 2.503146 2.852857 2.628859 13 H 3.427179 2.222011 3.356084 3.908462 3.590877 14 H 2.438232 2.077081 3.055712 2.963029 2.167922 15 C 3.304882 2.605390 4.025692 4.026169 4.178623 16 C 4.110915 3.816390 3.296907 3.870985 5.187978 17 O 4.701609 4.242028 4.692649 4.943842 5.718428 18 O 5.040891 4.641761 3.665094 4.588774 6.095179 19 O 3.797562 3.231441 5.133806 4.825612 4.422022 20 C 2.443411 1.523596 2.494563 2.865568 3.394004 21 H 3.482293 2.409058 2.932073 3.707768 4.411989 22 C 2.904965 2.451970 1.555363 2.561181 3.884536 23 H 3.611288 3.055060 1.653682 3.081492 4.460089 6 7 8 9 10 6 H 0.000000 7 H 2.481774 0.000000 8 H 4.043300 4.688234 0.000000 9 C 2.834630 2.180329 3.417544 0.000000 10 H 3.823029 2.512629 3.909016 1.082732 0.000000 11 H 2.871722 2.524056 4.194787 1.080507 1.764292 12 C 3.208046 3.445949 2.150978 1.531997 2.165638 13 H 4.271352 4.231461 2.504396 2.143255 2.322249 14 H 3.002180 3.927786 2.468407 2.167988 3.016676 15 C 5.050178 4.909806 2.574448 4.560050 4.701624 16 C 4.897011 3.624772 4.476485 4.353924 4.225930 17 O 6.020166 5.252012 4.487885 5.561085 5.477917 18 O 5.521764 3.715903 5.382845 4.595414 4.213906 19 O 5.749327 6.085907 2.730594 5.550243 5.817173 20 C 3.862386 3.431934 2.137474 2.925764 3.074161 21 H 4.680378 3.697677 2.931402 3.194472 2.955758 22 C 3.494201 2.182684 3.388889 2.394598 2.374120 23 H 3.803153 1.949563 4.019292 2.037652 1.634243 11 12 13 14 15 11 H 0.000000 12 C 2.138857 0.000000 13 H 2.665837 1.080581 0.000000 14 H 2.321671 1.082240 1.764966 0.000000 15 C 5.585681 3.993550 4.341828 4.674802 0.000000 16 C 5.329505 4.724763 5.214584 5.569714 2.716184 17 O 6.607109 5.467674 5.827474 6.271774 1.999694 18 O 5.504418 5.249685 5.624146 6.174580 3.802299 19 O 6.504414 4.671355 4.966705 5.137009 1.422457 20 C 3.972683 2.619523 3.088099 3.451921 1.659645 21 H 4.273753 3.116523 3.299488 4.108310 2.069560 22 C 3.388276 2.930313 3.496993 3.800385 2.938008 23 H 2.929001 2.998149 3.401128 3.916609 3.881800 16 17 18 19 20 16 C 0.000000 17 O 1.823113 0.000000 18 O 1.259437 2.739098 0.000000 19 O 4.065738 2.998373 5.189480 0.000000 20 C 2.393512 2.849403 3.245791 2.859060 0.000000 21 H 2.180112 2.696674 2.698939 3.381718 1.089927 22 C 1.959618 3.315528 2.386350 4.258586 1.501895 23 H 2.692242 4.170855 2.622978 5.200949 2.365636 21 22 23 21 H 0.000000 22 C 1.561502 0.000000 23 H 2.106530 1.080031 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351241 1.110943 1.182709 2 6 0 -0.953980 1.169680 -0.326825 3 6 0 -1.459344 -1.172451 0.469977 4 6 0 -1.632333 -0.177372 1.612577 5 1 0 -2.210693 1.740093 1.351321 6 1 0 -2.637572 -0.224668 1.999783 7 1 0 -1.668185 -2.177236 0.813626 8 1 0 -0.734694 2.183715 -0.632140 9 6 0 -2.349886 -0.825530 -0.755453 10 1 0 -1.940088 -1.415802 -1.565363 11 1 0 -3.399335 -1.056013 -0.641309 12 6 0 -2.205475 0.670879 -1.050273 13 1 0 -2.219009 0.821884 -2.120166 14 1 0 -3.012315 1.232763 -0.598013 15 6 0 1.644907 1.301899 -0.198913 16 6 0 1.830130 -1.353320 0.342527 17 8 0 3.083778 -0.045984 0.135210 18 8 0 1.895352 -2.492136 -0.191352 19 8 0 1.879551 2.694862 -0.031646 20 6 0 0.316039 0.333828 -0.425560 21 1 0 0.761487 -0.268222 -1.217426 22 6 0 -0.044120 -1.101915 -0.171366 23 1 0 -0.577216 -1.830312 -0.764419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1206794 0.7292289 0.5286793 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 450.5666443047 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= 0.999777 -0.000920 -0.001133 -0.021048 Ang= -2.42 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) = 0.516392665412 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.0113 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 0.022445911 0.061527625 0.039836619 2 6 -0.017748242 -0.009378811 -0.048987972 3 6 -0.040726645 -0.030647100 -0.046679237 4 6 0.071151162 -0.023360145 0.056502781 5 1 -0.016232079 -0.042985066 -0.013903464 6 1 -0.040797987 0.012560811 -0.019099687 7 1 -0.014310496 0.024019022 -0.002550837 8 1 0.009419398 -0.026332397 0.002676803 9 6 -0.018182120 -0.037335911 -0.008696336 10 1 0.025162737 0.016462848 0.017326580 11 1 -0.019369578 0.010603240 0.013112393 12 6 -0.003228570 0.026762031 -0.034759366 13 1 0.024082814 -0.005761671 0.007346191 14 1 -0.017559824 -0.010629862 0.022656551 15 6 -0.047493247 -0.152053930 -0.047327126 16 6 0.083670721 0.051588777 0.024857563 17 8 -0.076571823 0.031782724 0.133704976 18 8 -0.029037789 -0.096423408 -0.050306616 19 8 0.003432008 0.292187762 0.017054179 20 6 0.040684469 -0.047001746 0.000287672 21 1 0.083011911 -0.025696119 0.027911319 22 6 -0.103518588 -0.057874429 -0.052945325 23 1 0.081715857 0.037985758 -0.038017658 ------------------------------------------------------------------- Cartesian Forces: Max 0.292187762 RMS 0.058377831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.292544338 RMS 0.032886388 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= -1.41D-01 DEPred=-1.33D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9627D-01 Trust test= 1.06D+00 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05866685 RMS(Int)= 0.01539501 Iteration 2 RMS(Cart)= 0.01513618 RMS(Int)= 0.00092001 Iteration 3 RMS(Cart)= 0.00004221 RMS(Int)= 0.00091954 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00091954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95182 -0.02043 -0.03760 0.00000 -0.03725 2.91457 R2 2.62090 -0.01849 -0.02799 0.00000 -0.02738 2.59352 R3 2.03786 0.02066 0.03170 0.00000 0.03170 2.06955 R4 2.04368 0.02805 0.04334 0.00000 0.04334 2.08701 R5 2.88975 0.00354 0.01375 0.00000 0.01368 2.90342 R6 2.87918 -0.01224 -0.01328 0.00000 -0.01305 2.86613 R7 2.88184 -0.02559 -0.04125 0.00000 -0.04114 2.84071 R8 2.04519 0.02790 0.04636 0.00000 0.04636 2.09155 R9 2.93674 0.02416 0.05743 0.00000 0.05745 2.99419 R10 2.93921 0.02943 0.06795 0.00000 0.06740 3.00661 R11 2.03764 0.02040 0.03127 0.00000 0.03127 2.06891 R12 2.04607 0.02923 0.04812 0.00000 0.04812 2.09419 R13 2.04186 0.02423 0.03971 0.00000 0.03971 2.08157 R14 2.89505 0.01267 0.03192 0.00000 0.03163 2.92669 R15 2.04200 0.02472 0.03999 0.00000 0.03999 2.08199 R16 2.04514 0.02927 0.04626 0.00000 0.04626 2.09140 R17 3.77887 -0.09195 -0.17531 0.00000 -0.17356 3.60532 R18 2.68805 -0.29254 -0.39135 0.00000 -0.39135 2.29670 R19 3.13627 -0.10605 -0.17358 0.00000 -0.17313 2.96315 R20 3.44518 -0.11884 -0.20401 0.00000 -0.20374 3.24144 R21 2.37999 -0.10223 -0.12220 0.00000 -0.12220 2.25779 R22 3.70314 -0.03459 -0.05377 0.00000 -0.05527 3.64787 R23 2.05966 0.04989 0.07531 0.00000 0.07531 2.13498 R24 2.83817 0.01674 0.03080 0.00000 0.02940 2.86757 R25 2.04096 0.02371 0.03791 0.00000 0.03791 2.07887 A1 1.96709 0.00924 0.01825 0.00000 0.01828 1.98537 A2 1.90906 0.00972 0.02505 0.00000 0.02325 1.93231 A3 1.90917 0.01061 0.02534 0.00000 0.02384 1.93300 A4 1.93869 -0.00181 -0.00579 0.00000 -0.00554 1.93315 A5 1.80985 -0.01101 -0.02532 0.00000 -0.02534 1.78452 A6 1.82760 0.00358 0.00823 0.00000 0.00843 1.83603 A7 1.91583 0.01004 0.02303 0.00000 0.02294 1.93877 A8 1.90401 -0.00503 -0.01152 0.00000 -0.01178 1.89223 A9 2.06302 0.00329 0.00900 0.00000 0.00891 2.07193 A10 1.92410 0.00444 0.00540 0.00000 0.00563 1.92973 A11 1.96074 -0.01849 -0.04006 0.00000 -0.03975 1.92099 A12 1.96337 0.00526 0.00397 0.00000 0.00371 1.96708 A13 1.92523 0.00704 0.01803 0.00000 0.01778 1.94301 A14 1.92689 -0.00477 -0.00453 0.00000 -0.00462 1.92227 A15 1.75803 0.00654 0.01828 0.00000 0.01816 1.77619 A16 1.92933 0.00893 0.01822 0.00000 0.01802 1.94735 A17 1.91877 0.00657 0.01952 0.00000 0.01783 1.93660 A18 1.92430 0.01411 0.03150 0.00000 0.03014 1.95444 A19 1.82477 0.00718 0.02072 0.00000 0.02103 1.84580 A20 2.01048 -0.00333 -0.00624 0.00000 -0.00627 2.00421 A21 1.89208 -0.00051 -0.00456 0.00000 -0.00500 1.88708 A22 1.90746 -0.00331 -0.00966 0.00000 -0.00968 1.89777 A23 1.93144 -0.00528 -0.01447 0.00000 -0.01431 1.91713 A24 1.89678 0.00488 0.01315 0.00000 0.01333 1.91011 A25 1.88043 -0.00151 0.00214 0.00000 0.00181 1.88224 A26 2.01870 -0.00008 -0.00108 0.00000 -0.00125 2.01745 A27 1.81635 0.00050 -0.00185 0.00000 -0.00160 1.81475 A28 1.90271 0.00633 0.01094 0.00000 0.01135 1.91406 A29 1.93524 -0.00463 -0.00960 0.00000 -0.00983 1.92541 A30 1.90908 -0.00128 -0.00185 0.00000 -0.00187 1.90721 A31 2.11967 -0.01782 -0.02283 0.00000 -0.02399 2.09568 A32 1.77806 0.01540 0.02891 0.00000 0.03080 1.80887 A33 2.37366 0.00260 -0.00562 0.00000 -0.00638 2.36727 A34 2.17074 -0.02358 -0.03841 0.00000 -0.03681 2.13393 A35 2.13633 -0.03045 -0.04832 0.00000 -0.05009 2.08624 A36 1.62520 0.06343 0.10750 0.00000 0.10863 1.73383 A37 1.57836 0.03147 0.05232 0.00000 0.05506 1.63342 A38 1.91620 0.01403 0.01899 0.00000 0.01807 1.93427 A39 2.33338 -0.00283 -0.00241 0.00000 -0.00502 2.32836 A40 1.88976 0.01741 0.03077 0.00000 0.02987 1.91963 A41 1.66511 -0.01154 -0.02386 0.00000 -0.02034 1.64478 A42 2.38402 -0.04262 -0.07455 0.00000 -0.07542 2.30860 A43 1.25868 0.01501 0.04091 0.00000 0.04237 1.30105 A44 2.42845 -0.00951 -0.01896 0.00000 -0.01711 2.41134 A45 1.90852 -0.01969 -0.03117 0.00000 -0.02979 1.87873 A46 1.31472 0.03720 0.08015 0.00000 0.07990 1.39462 A47 1.50843 0.02514 0.03877 0.00000 0.03618 1.54461 A48 2.12888 -0.03045 -0.06387 0.00000 -0.06365 2.06524 A49 2.30520 -0.01112 -0.01716 0.00000 -0.01676 2.28844 D1 -3.13535 0.01202 0.02474 0.00000 0.02560 -3.10974 D2 1.09110 0.00732 0.01484 0.00000 0.01550 1.10661 D3 -1.08245 0.00722 0.01296 0.00000 0.01373 -1.06872 D4 1.02003 -0.01468 -0.03641 0.00000 -0.03647 0.98356 D5 -1.03670 -0.01938 -0.04631 0.00000 -0.04657 -1.08328 D6 3.07293 -0.01948 -0.04819 0.00000 -0.04835 3.02458 D7 0.00646 0.00263 0.00395 0.00000 0.00404 0.01050 D8 -2.12198 -0.02539 -0.05948 0.00000 -0.06009 -2.18207 D9 2.13421 0.02884 0.06494 0.00000 0.06581 2.20002 D10 0.00577 0.00082 0.00150 0.00000 0.00168 0.00745 D11 -1.21904 0.00540 0.00947 0.00000 0.00976 -1.20928 D12 2.93087 -0.00162 -0.00566 0.00000 -0.00559 2.92527 D13 0.83649 -0.00033 -0.00145 0.00000 -0.00144 0.83505 D14 2.99160 0.00872 0.01884 0.00000 0.01946 3.01106 D15 0.85832 0.00170 0.00371 0.00000 0.00411 0.86243 D16 -1.23606 0.00300 0.00793 0.00000 0.00826 -1.22780 D17 0.79330 0.00380 0.00658 0.00000 0.00689 0.80019 D18 -1.33998 -0.00323 -0.00855 0.00000 -0.00847 -1.34844 D19 2.84883 -0.00193 -0.00433 0.00000 -0.00432 2.84452 D20 -1.57915 0.01710 0.03604 0.00000 0.03790 -1.54125 D21 2.63007 0.02094 0.05366 0.00000 0.05335 2.68342 D22 1.19141 -0.01548 -0.03125 0.00000 -0.03246 1.15894 D23 0.49731 0.01445 0.02809 0.00000 0.03017 0.52748 D24 -1.57666 0.01829 0.04571 0.00000 0.04561 -1.53105 D25 -3.01532 -0.01813 -0.03920 0.00000 -0.04020 -3.05552 D26 2.70132 0.02661 0.05711 0.00000 0.05897 2.76029 D27 0.62735 0.03045 0.07473 0.00000 0.07441 0.70176 D28 -0.81131 -0.00598 -0.01018 0.00000 -0.01140 -0.82271 D29 3.12968 -0.00440 -0.01152 0.00000 -0.01240 3.11728 D30 -1.02832 0.01926 0.04485 0.00000 0.04510 -0.98322 D31 -0.99855 -0.00521 -0.01282 0.00000 -0.01351 -1.01206 D32 1.12663 0.01845 0.04354 0.00000 0.04399 1.17062 D33 0.97070 -0.00530 -0.01248 0.00000 -0.01328 0.95741 D34 3.09588 0.01837 0.04388 0.00000 0.04421 3.14009 D35 2.87486 0.00106 0.00270 0.00000 0.00247 2.87733 D36 -1.31478 0.00002 0.00150 0.00000 0.00135 -1.31343 D37 0.81407 0.00369 0.01085 0.00000 0.01057 0.82464 D38 -1.25400 -0.00121 -0.00554 0.00000 -0.00578 -1.25979 D39 0.83954 -0.00226 -0.00674 0.00000 -0.00690 0.83264 D40 2.96839 0.00142 0.00261 0.00000 0.00232 2.97071 D41 0.78181 -0.00051 0.00546 0.00000 0.00591 0.78772 D42 2.87535 -0.00155 0.00426 0.00000 0.00479 2.88015 D43 -1.27898 0.00212 0.01361 0.00000 0.01401 -1.26497 D44 1.06356 0.01453 0.01988 0.00000 0.01933 1.08289 D45 -0.81717 0.00499 0.00953 0.00000 0.00984 -0.80733 D46 -3.08542 0.00698 0.00706 0.00000 0.00718 -3.07824 D47 -1.09387 0.00850 0.01336 0.00000 0.01277 -1.08110 D48 -2.97461 -0.00103 0.00301 0.00000 0.00328 -2.97132 D49 1.04033 0.00095 0.00054 0.00000 0.00062 1.04095 D50 -3.12846 -0.00096 -0.01462 0.00000 -0.01508 3.13965 D51 1.27399 -0.01049 -0.02497 0.00000 -0.02457 1.24943 D52 -0.99425 -0.00850 -0.02744 0.00000 -0.02723 -1.02148 D53 0.29208 -0.00530 -0.01292 0.00000 -0.01262 0.27945 D54 2.49545 -0.00229 -0.00579 0.00000 -0.00550 2.48995 D55 -1.68502 -0.00269 -0.00698 0.00000 -0.00671 -1.69173 D56 -1.69956 -0.01078 -0.02739 0.00000 -0.02729 -1.72685 D57 0.50381 -0.00777 -0.02026 0.00000 -0.02017 0.48364 D58 2.60653 -0.00817 -0.02145 0.00000 -0.02138 2.58515 D59 2.48904 -0.00657 -0.01505 0.00000 -0.01500 2.47405 D60 -1.59077 -0.00356 -0.00792 0.00000 -0.00787 -1.59864 D61 0.51195 -0.00396 -0.00911 0.00000 -0.00908 0.50286 D62 2.78137 -0.00844 -0.01733 0.00000 -0.01903 2.76234 D63 -0.22041 -0.01018 -0.02014 0.00000 -0.02162 -0.24203 D64 2.87832 -0.01294 -0.02870 0.00000 -0.02814 2.85018 D65 -0.95292 -0.01602 -0.03667 0.00000 -0.03764 -0.99056 D66 0.26153 0.00613 0.02209 0.00000 0.02056 0.28209 D67 -0.09128 -0.01273 -0.03072 0.00000 -0.03002 -0.12130 D68 2.36067 -0.01580 -0.03869 0.00000 -0.03951 2.32115 D69 -2.70807 0.00634 0.02007 0.00000 0.01869 -2.68939 D70 2.33592 0.03676 0.06781 0.00000 0.06780 2.40372 D71 0.22740 -0.00623 -0.01138 0.00000 -0.01109 0.21630 D72 -2.14455 0.01549 0.03441 0.00000 0.03477 -2.10978 D73 -0.12343 0.01075 0.02386 0.00000 0.02370 -0.09973 D74 2.29932 -0.00086 -0.00503 0.00000 -0.00520 2.29412 D75 1.78645 0.00938 0.01882 0.00000 0.01954 1.80599 D76 -2.47562 0.00464 0.00827 0.00000 0.00848 -2.46714 D77 -0.05287 -0.00697 -0.02062 0.00000 -0.02042 -0.07329 D78 -0.26688 0.00596 0.01508 0.00000 0.01555 -0.25133 D79 -2.73429 0.01105 0.02782 0.00000 0.02748 -2.70682 D80 1.25929 0.03646 0.09326 0.00000 0.09368 1.35297 D81 2.35516 -0.01328 -0.03680 0.00000 -0.03490 2.32026 D82 -0.11225 -0.00819 -0.02407 0.00000 -0.02297 -0.13523 D83 -2.40185 0.01721 0.04137 0.00000 0.04323 -2.35862 D84 -2.55566 0.00906 0.01711 0.00000 0.01528 -2.54038 D85 1.26012 0.01414 0.02984 0.00000 0.02721 1.28732 D86 -1.02948 0.03955 0.09528 0.00000 0.09341 -0.93607 Item Value Threshold Converged? Maximum Force 0.292544 0.000450 NO RMS Force 0.032886 0.000300 NO Maximum Displacement 0.524369 0.001800 NO RMS Displacement 0.067105 0.001200 NO Predicted change in Energy=-2.496990D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982038 0.475600 -0.583055 2 6 0 -0.484296 0.514164 -0.216942 3 6 0 -1.544888 2.812611 -0.494540 4 6 0 -2.548982 1.717555 -0.723384 5 1 0 -2.542065 -0.127210 0.139693 6 1 0 -3.425451 1.823370 -0.075903 7 1 0 -2.013256 3.805381 -0.636142 8 1 0 -0.071575 -0.507930 -0.148475 9 6 0 -0.910963 2.675457 0.951086 10 1 0 -0.007869 3.317715 0.945839 11 1 0 -1.567253 2.994573 1.776188 12 6 0 -0.502800 1.196114 1.159723 13 1 0 0.440292 1.148166 1.727277 14 1 0 -1.291723 0.654551 1.715725 15 6 0 0.597167 0.208082 -2.494410 16 6 0 0.154213 2.683828 -3.310638 17 8 0 0.909097 1.314946 -4.016726 18 8 0 0.612853 3.783252 -3.402284 19 8 0 0.596813 -1.001693 -2.610829 20 6 0 0.189610 1.226536 -1.373978 21 1 0 1.137354 1.834703 -1.465184 22 6 0 -0.262298 2.674212 -1.425762 23 1 0 0.031029 3.545685 -0.821862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542323 0.000000 3 C 2.379193 2.546523 0.000000 4 C 1.372432 2.442860 1.503238 0.000000 5 H 1.095160 2.184711 3.168464 2.036690 0.000000 6 H 2.038903 3.222469 2.165726 1.094818 2.152119 7 H 3.330350 3.653157 1.106802 2.157228 4.043121 8 H 2.192273 1.104401 3.649165 3.379474 2.516209 9 C 2.887934 2.493497 1.584457 2.530718 3.342723 10 H 3.783184 3.072286 2.166159 3.435706 4.351957 11 H 3.476104 3.361219 2.278116 2.973622 3.657035 12 C 2.396781 1.536426 2.536848 2.829285 2.636332 13 H 3.414332 2.244284 3.412886 3.907135 3.611296 14 H 2.406854 2.099250 3.099449 2.942776 2.158328 15 C 3.221357 2.539706 3.920645 3.913220 4.111654 16 C 4.108473 3.832243 3.291495 3.864561 5.203521 17 O 4.566538 4.125670 4.546520 4.792338 5.591615 18 O 5.061825 4.694366 3.748729 4.630422 6.147424 19 O 3.597879 3.032706 4.859473 4.566484 4.264111 20 C 2.430128 1.516692 2.509488 2.857317 3.403803 21 H 3.515100 2.435505 3.015440 3.762056 4.467982 22 C 2.915743 2.485224 1.591027 2.576325 3.936490 23 H 3.678980 3.133945 1.768630 3.163577 4.586454 6 7 8 9 10 6 H 0.000000 7 H 2.497304 0.000000 8 H 4.085181 4.755269 0.000000 9 C 2.846649 2.238542 3.470959 0.000000 10 H 3.867414 2.600395 3.979590 1.108197 0.000000 11 H 2.873127 2.583731 4.267189 1.101520 1.795990 12 C 3.234519 3.509257 2.191141 1.548737 2.189040 13 H 4.318719 4.320467 2.554037 2.181968 2.349136 14 H 3.021401 3.997451 2.513039 2.194018 3.055070 15 C 4.963847 4.817470 2.542302 4.498204 4.676665 16 C 4.900805 3.620598 4.498619 4.392830 4.306469 17 O 5.880211 5.115737 4.387250 5.462853 5.429453 18 O 5.586935 3.814246 5.428624 4.743527 4.416807 19 O 5.530409 5.815479 2.598794 5.336858 5.627860 20 C 3.887142 3.470945 2.139731 2.952382 3.129470 21 H 4.769635 3.807522 2.946721 3.277321 3.053505 22 C 3.542822 2.229101 3.434220 2.463772 2.470490 23 H 3.933202 2.069066 4.110447 2.188148 1.782765 11 12 13 14 15 11 H 0.000000 12 C 2.178886 0.000000 13 H 2.727975 1.101744 0.000000 14 H 2.356963 1.106720 1.801018 0.000000 15 C 5.539608 3.941931 4.327934 4.635998 0.000000 16 C 5.379201 4.757004 5.274532 5.610082 2.644192 17 O 6.520070 5.366861 5.765516 6.175818 1.907851 18 O 5.673751 5.361891 5.769389 6.293663 3.688675 19 O 6.316584 4.500729 4.844126 5.002877 1.215364 20 C 4.016973 2.626785 3.112357 3.473871 1.568030 21 H 4.377978 3.160386 3.339018 4.172693 1.999251 22 C 3.472466 2.987867 3.572689 3.873976 2.821788 23 H 3.099693 3.119638 3.523309 4.067884 3.775914 16 17 18 19 20 16 C 0.000000 17 O 1.715299 0.000000 18 O 1.194773 2.560827 0.000000 19 O 3.777392 2.727799 4.849985 0.000000 20 C 2.423964 2.740364 3.290890 2.580817 0.000000 21 H 2.256829 2.613927 2.797194 3.106418 1.129782 22 C 1.930371 3.151645 2.429506 3.956606 1.517455 23 H 2.636660 3.994291 2.655849 4.919264 2.389233 21 22 23 21 H 0.000000 22 C 1.632592 0.000000 23 H 2.136651 1.100092 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408868 1.021164 1.161777 2 6 0 -1.029069 1.135651 -0.328660 3 6 0 -1.345863 -1.257762 0.481275 4 6 0 -1.585690 -0.270861 1.589532 5 1 0 -2.293111 1.627922 1.383890 6 1 0 -2.571750 -0.400347 2.047293 7 1 0 -1.468376 -2.294046 0.850214 8 1 0 -0.867376 2.190899 -0.611515 9 6 0 -2.319593 -0.959336 -0.732520 10 1 0 -1.908235 -1.522437 -1.593799 11 1 0 -3.364761 -1.268952 -0.574065 12 6 0 -2.271120 0.560458 -1.026563 13 1 0 -2.327323 0.729770 -2.113767 14 1 0 -3.117506 1.074638 -0.532520 15 6 0 1.496918 1.358164 -0.187290 16 6 0 1.940716 -1.200483 0.310826 17 8 0 2.956119 0.169446 0.125084 18 8 0 2.206842 -2.261507 -0.169683 19 8 0 1.632770 2.551420 -0.000758 20 6 0 0.288831 0.396748 -0.461011 21 1 0 0.797950 -0.135241 -1.317861 22 6 0 0.082286 -1.083390 -0.197953 23 1 0 -0.336655 -1.879201 -0.831495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2063067 0.7377704 0.5497158 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 455.3651235078 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= 0.999358 -0.002631 -0.002146 -0.035656 Ang= -4.11 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) = 0.302150509144 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0065 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 0.009677801 0.036366232 0.041224505 2 6 -0.009935523 -0.014004748 -0.033337737 3 6 -0.008876708 -0.009388755 -0.036714543 4 6 0.046433131 -0.015505804 0.055318729 5 1 -0.008702218 -0.033119509 -0.021025433 6 1 -0.028359697 0.010440939 -0.025310831 7 1 -0.002346487 0.006886839 0.000984213 8 1 0.003860853 -0.010806230 0.004564498 9 6 -0.007147857 -0.028401663 -0.020739049 10 1 0.006403032 0.004926806 0.009703833 11 1 -0.009552534 0.003968362 -0.000411134 12 6 -0.003385186 0.027252969 -0.023744483 13 1 0.008947838 -0.003563111 -0.000774159 14 1 -0.004316161 -0.001916833 0.013412982 15 6 -0.053595229 0.051130994 -0.032251568 16 6 0.050943468 -0.083607922 0.031546082 17 8 -0.080716096 0.047424412 0.129220358 18 8 0.008485416 0.021696175 -0.043840335 19 8 0.014761593 0.058548493 -0.006657353 20 6 0.053813439 -0.003333770 -0.005513908 21 1 0.052234999 -0.030063334 0.033504242 22 6 -0.099618728 -0.048310698 -0.034025188 23 1 0.060990854 0.013380157 -0.035133722 ------------------------------------------------------------------- Cartesian Forces: Max 0.129220358 RMS 0.036713165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129067806 RMS 0.019346623 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00348 0.00554 0.00716 0.01173 Eigenvalues --- 0.01595 0.01984 0.02090 0.02351 0.02797 Eigenvalues --- 0.02942 0.03470 0.03697 0.03898 0.03968 Eigenvalues --- 0.04514 0.04617 0.04933 0.05237 0.05525 Eigenvalues --- 0.05603 0.05822 0.06994 0.07306 0.07454 Eigenvalues --- 0.07675 0.07791 0.07976 0.08796 0.09287 Eigenvalues --- 0.09448 0.10085 0.10652 0.11815 0.11947 Eigenvalues --- 0.12857 0.17077 0.18107 0.18820 0.18984 Eigenvalues --- 0.23145 0.24425 0.24971 0.25402 0.26133 Eigenvalues --- 0.26872 0.27225 0.28889 0.29459 0.30318 Eigenvalues --- 0.36139 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42453 0.51956 0.80650 RFO step: Lambda=-1.35344906D-01 EMin= 2.56221162D-03 Quartic linear search produced a step of 0.47358. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.06289874 RMS(Int)= 0.01943671 Iteration 2 RMS(Cart)= 0.01871693 RMS(Int)= 0.00202288 Iteration 3 RMS(Cart)= 0.00100886 RMS(Int)= 0.00178824 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00178824 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91457 -0.01036 -0.01764 -0.00888 -0.02631 2.88825 R2 2.59352 -0.00767 -0.01297 -0.00434 -0.01704 2.57648 R3 2.06955 0.00880 0.01501 0.00406 0.01907 2.08862 R4 2.08701 0.01173 0.02052 0.00501 0.02553 2.11254 R5 2.90342 -0.00640 0.00648 -0.01549 -0.00854 2.89489 R6 2.86613 -0.01242 -0.00618 -0.01547 -0.02109 2.84504 R7 2.84071 -0.01424 -0.01948 -0.01223 -0.03171 2.80899 R8 2.09155 0.00704 0.02196 -0.00470 0.01726 2.10881 R9 2.99419 -0.00656 0.02720 -0.04178 -0.01457 2.97962 R10 3.00661 -0.00595 0.03192 -0.04778 -0.01701 2.98959 R11 2.06891 0.00874 0.01481 0.00411 0.01892 2.08782 R12 2.09419 0.00803 0.02279 -0.00357 0.01922 2.11341 R13 2.08157 0.00653 0.01881 -0.00317 0.01564 2.09721 R14 2.92669 -0.00373 0.01498 -0.01831 -0.00283 2.92386 R15 2.08199 0.00742 0.01894 -0.00166 0.01728 2.09928 R16 2.09140 0.01075 0.02191 0.00212 0.02403 2.11542 R17 3.60532 -0.08780 -0.08219 -0.22394 -0.30203 3.30328 R18 2.29670 -0.05765 -0.18533 0.08111 -0.10422 2.19248 R19 2.96315 -0.07650 -0.08199 -0.12440 -0.20597 2.75718 R20 3.24144 -0.12907 -0.09649 -0.32714 -0.42179 2.81965 R21 2.25779 0.02658 -0.05787 0.06430 0.00643 2.26422 R22 3.64787 -0.04590 -0.02617 -0.14846 -0.17747 3.47040 R23 2.13498 0.02493 0.03567 0.01724 0.05291 2.18789 R24 2.86757 0.00041 0.01393 -0.01839 -0.00877 2.85880 R25 2.07887 0.00758 0.01795 -0.00060 0.01736 2.09623 A1 1.98537 0.00165 0.00866 -0.00348 0.00522 1.99059 A2 1.93231 0.00890 0.01101 0.02759 0.03611 1.96842 A3 1.93300 0.01101 0.01129 0.03247 0.04143 1.97444 A4 1.93315 -0.00387 -0.00262 -0.00853 -0.01137 1.92178 A5 1.78452 -0.00276 -0.01200 0.00405 -0.00789 1.77662 A6 1.83603 0.00379 0.00399 0.01083 0.01500 1.85103 A7 1.93877 0.00949 0.01086 0.02142 0.03262 1.97140 A8 1.89223 0.00032 -0.00558 0.00817 0.00292 1.89515 A9 2.07193 -0.00772 0.00422 -0.03676 -0.03309 2.03884 A10 1.92973 0.00305 0.00267 0.01138 0.01370 1.94343 A11 1.92099 -0.01041 -0.01883 -0.00903 -0.02703 1.89396 A12 1.96708 0.00887 0.00176 0.01990 0.02116 1.98824 A13 1.94301 0.00502 0.00842 0.00551 0.01428 1.95729 A14 1.92227 -0.00491 -0.00219 -0.01007 -0.01158 1.91069 A15 1.77619 -0.00195 0.00860 -0.01992 -0.01242 1.76378 A16 1.94735 0.00432 0.00853 0.00704 0.01516 1.96251 A17 1.93660 0.00580 0.00845 0.02366 0.02952 1.96612 A18 1.95444 0.01253 0.01427 0.02991 0.04169 1.99613 A19 1.84580 0.00017 0.00996 -0.00944 0.00091 1.84671 A20 2.00421 -0.00491 -0.00297 -0.01343 -0.01647 1.98774 A21 1.88708 0.00767 -0.00237 0.02165 0.01861 1.90569 A22 1.89777 0.00005 -0.00459 0.00352 -0.00121 1.89657 A23 1.91713 -0.00366 -0.00678 -0.00264 -0.00955 1.90758 A24 1.91011 0.00053 0.00631 0.00018 0.00713 1.91723 A25 1.88224 -0.00463 0.00086 -0.00829 -0.00776 1.87449 A26 2.01745 0.00033 -0.00059 -0.00290 -0.00359 2.01386 A27 1.81475 0.00285 -0.00076 0.01169 0.01116 1.82591 A28 1.91406 0.00606 0.00537 0.01001 0.01563 1.92969 A29 1.92541 -0.00317 -0.00466 -0.00653 -0.01119 1.91422 A30 1.90721 -0.00196 -0.00089 -0.00457 -0.00547 1.90174 A31 2.09568 -0.02323 -0.01136 -0.04431 -0.05731 2.03836 A32 1.80887 0.00662 0.01459 0.00061 0.01775 1.82662 A33 2.36727 0.01676 -0.00302 0.04458 0.04057 2.40784 A34 2.13393 -0.01789 -0.01743 -0.01990 -0.03785 2.09608 A35 2.08624 -0.01923 -0.02372 -0.01151 -0.03876 2.04748 A36 1.73383 0.05112 0.05145 0.09162 0.14451 1.87833 A37 1.63342 0.03198 0.02608 0.06856 0.10129 1.73471 A38 1.93427 0.01329 0.00856 0.03228 0.03995 1.97422 A39 2.32836 -0.00910 -0.00238 -0.04070 -0.04741 2.28095 A40 1.91963 0.01262 0.01415 0.01837 0.03118 1.95080 A41 1.64478 -0.00364 -0.00963 0.01004 0.00747 1.65225 A42 2.30860 -0.03710 -0.03572 -0.08297 -0.12133 2.18727 A43 1.30105 0.01344 0.02007 0.03948 0.06512 1.36617 A44 2.41134 -0.00721 -0.00810 -0.01607 -0.02094 2.39040 A45 1.87873 -0.01002 -0.01411 -0.00353 -0.01508 1.86365 A46 1.39462 0.02663 0.03784 0.04924 0.08650 1.48112 A47 1.54461 0.01706 0.01714 0.02449 0.03670 1.58131 A48 2.06524 -0.02185 -0.03014 -0.03657 -0.06612 1.99912 A49 2.28844 -0.01072 -0.00794 -0.03015 -0.03787 2.25057 D1 -3.10974 0.00958 0.01212 0.01638 0.02940 -3.08034 D2 1.10661 0.00183 0.00734 -0.00684 0.00104 1.10765 D3 -1.06872 0.01017 0.00650 0.02787 0.03553 -1.03319 D4 0.98356 -0.01367 -0.01727 -0.04680 -0.06432 0.91924 D5 -1.08328 -0.02143 -0.02206 -0.07002 -0.09268 -1.17595 D6 3.02458 -0.01309 -0.02290 -0.03530 -0.05819 2.96640 D7 0.01050 0.00309 0.00191 0.00473 0.00641 0.01691 D8 -2.18207 -0.02105 -0.02846 -0.05788 -0.08747 -2.26954 D9 2.20002 0.02523 0.03117 0.06533 0.09753 2.29755 D10 0.00745 0.00109 0.00079 0.00272 0.00366 0.01110 D11 -1.20928 0.00429 0.00462 0.00997 0.01445 -1.19483 D12 2.92527 -0.00026 -0.00265 0.00536 0.00256 2.92784 D13 0.83505 0.00001 -0.00068 0.00455 0.00365 0.83869 D14 3.01106 0.00603 0.00922 0.00796 0.01737 3.02843 D15 0.86243 0.00148 0.00195 0.00334 0.00548 0.86791 D16 -1.22780 0.00175 0.00391 0.00254 0.00657 -1.22123 D17 0.80019 0.00322 0.00326 0.00804 0.01158 0.81177 D18 -1.34844 -0.00133 -0.00401 0.00343 -0.00031 -1.34875 D19 2.84452 -0.00106 -0.00204 0.00262 0.00077 2.84529 D20 -1.54125 0.01939 0.01795 0.05848 0.08007 -1.46118 D21 2.68342 0.01702 0.02526 0.03867 0.06296 2.74638 D22 1.15894 -0.01079 -0.01537 -0.02117 -0.03824 1.12070 D23 0.52748 0.01704 0.01429 0.05827 0.07623 0.60371 D24 -1.53105 0.01467 0.02160 0.03846 0.05912 -1.47192 D25 -3.05552 -0.01314 -0.01904 -0.02137 -0.04208 -3.09760 D26 2.76029 0.02429 0.02792 0.06529 0.09702 2.85731 D27 0.70176 0.02191 0.03524 0.04548 0.07992 0.78168 D28 -0.82271 -0.00590 -0.00540 -0.01436 -0.02128 -0.84399 D29 3.11728 -0.00236 -0.00587 -0.00280 -0.00981 3.10747 D30 -0.98322 0.01824 0.02136 0.05684 0.07871 -0.90452 D31 -1.01206 -0.00109 -0.00640 0.00574 -0.00122 -1.01328 D32 1.17062 0.01952 0.02083 0.06539 0.08730 1.25792 D33 0.95741 -0.00473 -0.00629 -0.01277 -0.02111 0.93630 D34 3.14009 0.01588 0.02094 0.04688 0.06741 -3.07568 D35 2.87733 0.00204 0.00117 0.00121 0.00229 2.87963 D36 -1.31343 -0.00069 0.00064 -0.00890 -0.00817 -1.32160 D37 0.82464 0.00244 0.00501 -0.00144 0.00374 0.82838 D38 -1.25979 0.00207 -0.00274 0.01318 0.01037 -1.24942 D39 0.83264 -0.00066 -0.00327 0.00306 -0.00010 0.83254 D40 2.97071 0.00248 0.00110 0.01052 0.01181 2.98252 D41 0.78772 -0.00249 0.00280 -0.00698 -0.00375 0.78397 D42 2.88015 -0.00522 0.00227 -0.01709 -0.01422 2.86593 D43 -1.26497 -0.00208 0.00664 -0.00963 -0.00231 -1.26728 D44 1.08289 0.01369 0.00916 0.03444 0.04181 1.12470 D45 -0.80733 0.00336 0.00466 0.00971 0.01540 -0.79193 D46 -3.07824 0.00788 0.00340 0.02840 0.03124 -3.04700 D47 -1.08110 0.00698 0.00605 0.01276 0.01717 -1.06393 D48 -2.97132 -0.00335 0.00155 -0.01197 -0.00924 -2.98057 D49 1.04095 0.00117 0.00029 0.00671 0.00660 1.04755 D50 3.13965 0.00436 -0.00714 0.02129 0.01216 -3.13137 D51 1.24943 -0.00597 -0.01164 -0.00344 -0.01425 1.23518 D52 -1.02148 -0.00145 -0.01290 0.01524 0.00160 -1.01989 D53 0.27945 -0.00429 -0.00598 -0.00701 -0.01276 0.26670 D54 2.48995 -0.00300 -0.00260 -0.00964 -0.01220 2.47775 D55 -1.69173 -0.00356 -0.00318 -0.01304 -0.01617 -1.70790 D56 -1.72685 -0.00677 -0.01292 -0.00632 -0.01894 -1.74579 D57 0.48364 -0.00548 -0.00955 -0.00895 -0.01838 0.46527 D58 2.58515 -0.00604 -0.01012 -0.01235 -0.02235 2.56280 D59 2.47405 -0.00493 -0.00710 -0.00913 -0.01598 2.45807 D60 -1.59864 -0.00364 -0.00373 -0.01176 -0.01542 -1.61407 D61 0.50286 -0.00419 -0.00430 -0.01516 -0.01940 0.48347 D62 2.76234 -0.00404 -0.00901 0.00172 -0.01038 2.75196 D63 -0.24203 -0.00698 -0.01024 -0.00845 -0.02112 -0.26315 D64 2.85018 -0.01212 -0.01333 -0.03498 -0.04781 2.80237 D65 -0.99056 -0.01807 -0.01782 -0.05914 -0.07734 -1.06790 D66 0.28209 0.00440 0.00974 0.02087 0.02758 0.30967 D67 -0.12130 -0.01051 -0.01422 -0.03539 -0.04896 -0.17026 D68 2.32115 -0.01646 -0.01871 -0.05955 -0.07850 2.24266 D69 -2.68939 0.00601 0.00885 0.02046 0.02642 -2.66296 D70 2.40372 0.03405 0.03211 0.08890 0.11866 2.52237 D71 0.21630 -0.00695 -0.00525 -0.02546 -0.03049 0.18581 D72 -2.10978 0.01065 0.01647 0.02794 0.04603 -2.06376 D73 -0.09973 0.01210 0.01123 0.04432 0.05599 -0.04374 D74 2.29412 -0.00022 -0.00246 0.00524 0.00259 2.29671 D75 1.80599 0.00150 0.00925 -0.02431 -0.01480 1.79119 D76 -2.46714 0.00295 0.00401 -0.00792 -0.00484 -2.47198 D77 -0.07329 -0.00936 -0.00967 -0.04700 -0.05824 -0.13154 D78 -0.25133 0.00358 0.00736 0.00611 0.01385 -0.23749 D79 -2.70682 0.00701 0.01301 0.01358 0.02502 -2.68180 D80 1.35297 0.02754 0.04436 0.06008 0.10410 1.45708 D81 2.32026 -0.01251 -0.01653 -0.04572 -0.05776 2.26249 D82 -0.13523 -0.00909 -0.01088 -0.03825 -0.04659 -0.18182 D83 -2.35862 0.01145 0.02047 0.00825 0.03249 -2.32613 D84 -2.54038 0.01065 0.00724 0.04085 0.04525 -2.49512 D85 1.28732 0.01408 0.01288 0.04832 0.05643 1.34375 D86 -0.93607 0.03462 0.04424 0.09482 0.13551 -0.80056 Item Value Threshold Converged? Maximum Force 0.129068 0.000450 NO RMS Force 0.019347 0.000300 NO Maximum Displacement 0.398213 0.001800 NO RMS Displacement 0.074595 0.001200 NO Predicted change in Energy=-1.667308D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957879 0.454683 -0.550279 2 6 0 -0.471728 0.488372 -0.195003 3 6 0 -1.533549 2.786125 -0.535501 4 6 0 -2.517277 1.686739 -0.717655 5 1 0 -2.543439 -0.200499 0.120120 6 1 0 -3.452011 1.811379 -0.141996 7 1 0 -2.002007 3.783676 -0.710847 8 1 0 -0.066969 -0.552017 -0.135968 9 6 0 -0.911413 2.667226 0.908433 10 1 0 -0.001382 3.317270 0.902563 11 1 0 -1.587656 3.010187 1.718815 12 6 0 -0.490135 1.200092 1.161411 13 1 0 0.461596 1.160442 1.732996 14 1 0 -1.287385 0.674368 1.745483 15 6 0 0.518553 0.331891 -2.456624 16 6 0 0.154568 2.656514 -3.229138 17 8 0 0.753996 1.417860 -3.806001 18 8 0 0.621802 3.728324 -3.490939 19 8 0 0.508277 -0.803563 -2.694807 20 6 0 0.211353 1.205340 -1.329016 21 1 0 1.223059 1.767031 -1.366590 22 6 0 -0.240233 2.645235 -1.435658 23 1 0 0.122831 3.532995 -0.878380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528398 0.000000 3 C 2.369789 2.554031 0.000000 4 C 1.363416 2.427657 1.486456 0.000000 5 H 1.105250 2.205863 3.220193 2.064999 0.000000 6 H 2.059065 3.261172 2.187572 1.104829 2.223030 7 H 3.333156 3.669725 1.115933 2.159327 4.105765 8 H 2.181889 1.117911 3.667926 3.369629 2.514369 9 C 2.849260 2.481593 1.576749 2.486829 3.392462 10 H 3.759393 3.070593 2.167412 3.407853 4.410099 11 H 3.437507 3.356717 2.266070 2.924397 3.711853 12 C 2.374824 1.531909 2.546316 2.806603 2.694810 13 H 3.400779 2.244984 3.430674 3.893117 3.672025 14 H 2.401738 2.113144 3.118173 2.933356 2.232682 15 C 3.127610 2.473878 3.731636 3.751785 4.037183 16 C 4.060392 3.781410 3.181544 3.792989 5.163264 17 O 4.345309 3.925004 4.219145 4.506818 5.376485 18 O 5.100879 4.749347 3.777286 4.659720 6.204366 19 O 3.502015 2.979685 4.660206 4.389158 4.195291 20 C 2.423940 1.505532 2.484599 2.837415 3.415444 21 H 3.536522 2.424848 3.054202 3.797061 4.501998 22 C 2.921082 2.498974 1.582024 2.572775 3.977864 23 H 3.730015 3.176513 1.849047 3.225626 4.695208 6 7 8 9 10 6 H 0.000000 7 H 2.513177 0.000000 8 H 4.128461 4.782583 0.000000 9 C 2.879326 2.248983 3.488178 0.000000 10 H 3.907128 2.612112 4.006773 1.118368 0.000000 11 H 2.894059 2.583260 4.294416 1.109795 1.810202 12 C 3.293212 3.530724 2.220844 1.547241 2.188224 13 H 4.388124 4.350065 2.589386 2.198966 2.357090 14 H 3.088847 4.026418 2.556031 2.193967 3.057654 15 C 4.828226 4.616901 2.551387 4.338456 4.524041 16 C 4.822045 3.501871 4.462225 4.272696 4.187108 17 O 5.591984 4.772067 4.245415 5.153678 5.133121 18 O 5.611243 3.823133 5.481930 4.778196 4.456476 19 O 5.388751 5.592887 2.634738 5.200503 5.493822 20 C 3.898273 3.453826 2.142226 2.898947 3.079845 21 H 4.832998 3.859781 2.925164 3.246853 3.008580 22 C 3.561515 2.219290 3.455667 2.438386 2.444577 23 H 4.035557 2.146123 4.156263 2.238731 1.798256 11 12 13 14 15 11 H 0.000000 12 C 2.188994 0.000000 13 H 2.760650 1.110889 0.000000 14 H 2.355191 1.119434 1.815312 0.000000 15 C 5.389218 3.855049 4.271142 4.586546 0.000000 16 C 5.257630 4.670517 5.191847 5.545718 2.476517 17 O 6.208255 5.125473 5.552680 5.961459 1.748022 18 O 5.704293 5.410427 5.823159 6.355451 3.551933 19 O 6.198200 4.458910 4.844062 5.012470 1.160212 20 C 3.972805 2.587342 3.072549 3.461313 1.459035 21 H 4.354914 3.106002 3.248878 4.145026 1.934975 22 C 3.449556 2.982558 3.568969 3.885936 2.640016 23 H 3.153493 3.158942 3.544439 4.128573 3.590893 16 17 18 19 20 16 C 0.000000 17 O 1.492095 0.000000 18 O 1.198175 2.335591 0.000000 19 O 3.518913 2.495967 4.602685 0.000000 20 C 2.391567 2.544618 3.347810 2.447292 0.000000 21 H 2.324207 2.508518 2.953140 2.980440 1.157781 22 C 1.836455 2.848415 2.477977 3.746989 1.512812 23 H 2.509042 3.666488 2.666944 4.717384 2.372528 21 22 23 21 H 0.000000 22 C 1.707992 0.000000 23 H 2.137166 1.109276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460090 0.994269 1.118930 2 6 0 -1.095938 1.112255 -0.360757 3 6 0 -1.210268 -1.283866 0.515946 4 6 0 -1.530359 -0.289298 1.573267 5 1 0 -2.343045 1.600389 1.392035 6 1 0 -2.465513 -0.494932 2.124491 7 1 0 -1.238852 -2.325325 0.915763 8 1 0 -0.994323 2.188115 -0.646979 9 6 0 -2.213247 -1.079955 -0.683467 10 1 0 -1.772983 -1.637834 -1.546997 11 1 0 -3.232505 -1.473517 -0.488873 12 6 0 -2.289151 0.425477 -1.032563 13 1 0 -2.363648 0.567847 -2.131769 14 1 0 -3.188241 0.880587 -0.545075 15 6 0 1.362522 1.326142 -0.186699 16 6 0 1.951897 -1.035826 0.268141 17 8 0 2.701912 0.245480 0.119548 18 8 0 2.429881 -2.061097 -0.126797 19 8 0 1.535932 2.450895 0.039023 20 6 0 0.245572 0.446259 -0.513825 21 1 0 0.757857 -0.014298 -1.444367 22 6 0 0.176724 -1.032529 -0.202302 23 1 0 -0.126526 -1.870829 -0.862442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898482 0.7661866 0.5818477 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 462.6238606591 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= 0.999647 0.005397 -0.000489 -0.026000 Ang= 3.04 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) = 0.132683087807 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0028 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 -0.001724077 0.020525108 0.038791131 2 6 -0.007532366 -0.021881411 -0.019752945 3 6 0.000150347 0.005474295 -0.032721306 4 6 0.023417253 -0.015046614 0.049311662 5 1 -0.001949685 -0.023454408 -0.024038462 6 1 -0.017133478 0.008494590 -0.028033312 7 1 -0.000101259 0.001588730 0.002724313 8 1 0.001923826 -0.002006570 0.005998905 9 6 -0.001796813 -0.017231804 -0.009867088 10 1 0.000730392 0.001929064 0.009913061 11 1 -0.005201854 0.001573300 -0.003351676 12 6 -0.004511289 0.021022688 -0.012988972 13 1 0.003023220 -0.002021432 -0.003689496 14 1 0.001818157 0.001302028 0.008675682 15 6 -0.037566932 0.139068205 -0.045373320 16 6 0.046711195 -0.088764249 0.045871335 17 8 -0.071918630 0.042172478 0.108999588 18 8 0.003036264 0.033362529 -0.037808128 19 8 0.014905752 -0.087006093 -0.033031038 20 6 0.055083785 0.038461502 0.026202835 21 1 0.031277383 -0.031131305 0.036071440 22 6 -0.080548459 -0.029705118 -0.050957900 23 1 0.047907266 0.003274487 -0.030946307 ------------------------------------------------------------------- Cartesian Forces: Max 0.139068205 RMS 0.037628815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107418900 RMS 0.017166369 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= -1.69D-01 DEPred=-1.67D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 8.4853D-01 2.3985D+00 Trust test= 1.02D+00 RLast= 8.00D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00335 0.00554 0.00719 0.01178 Eigenvalues --- 0.01724 0.01777 0.01960 0.02154 0.02623 Eigenvalues --- 0.02700 0.03307 0.03707 0.03860 0.04089 Eigenvalues --- 0.04430 0.04678 0.04709 0.05096 0.05482 Eigenvalues --- 0.05558 0.05711 0.06235 0.07098 0.07296 Eigenvalues --- 0.07552 0.07847 0.08035 0.08584 0.09172 Eigenvalues --- 0.09786 0.10004 0.10542 0.12105 0.12213 Eigenvalues --- 0.13066 0.17266 0.18566 0.19408 0.21083 Eigenvalues --- 0.23075 0.24356 0.24914 0.25443 0.25857 Eigenvalues --- 0.26790 0.27334 0.29430 0.29919 0.30505 Eigenvalues --- 0.36159 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37303 Eigenvalues --- 0.42410 0.66497 1.11138 RFO step: Lambda=-9.82921153D-02 EMin= 2.52863862D-03 Quartic linear search produced a step of 0.90693. Iteration 1 RMS(Cart)= 0.08802617 RMS(Int)= 0.03947727 Iteration 2 RMS(Cart)= 0.03481573 RMS(Int)= 0.01433244 Iteration 3 RMS(Cart)= 0.01489733 RMS(Int)= 0.00507986 Iteration 4 RMS(Cart)= 0.00018857 RMS(Int)= 0.00507755 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00507755 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00507755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88825 -0.00164 -0.02386 0.00068 -0.02313 2.86512 R2 2.57648 -0.00160 -0.01545 -0.00175 -0.01721 2.55927 R3 2.08862 0.00036 0.01729 -0.00248 0.01482 2.10344 R4 2.11254 0.00288 0.02315 0.00378 0.02693 2.13948 R5 2.89489 -0.00156 -0.00774 0.01048 0.00400 2.89888 R6 2.84504 -0.00114 -0.01913 0.01644 -0.00156 2.84348 R7 2.80899 -0.00121 -0.02876 0.01019 -0.01864 2.79035 R8 2.10881 0.00103 0.01565 0.00584 0.02149 2.13030 R9 2.97962 0.00052 -0.01321 0.03014 0.01696 2.99659 R10 2.98959 -0.00546 -0.01543 0.01171 -0.00600 2.98360 R11 2.08782 0.00085 0.01716 -0.00111 0.01604 2.10387 R12 2.11341 0.00166 0.01743 0.00675 0.02418 2.13759 R13 2.09721 0.00121 0.01418 0.00536 0.01954 2.11675 R14 2.92386 -0.00097 -0.00256 0.01073 0.00968 2.93354 R15 2.09928 0.00076 0.01567 0.00295 0.01862 2.11790 R16 2.11542 0.00262 0.02179 0.00518 0.02697 2.14240 R17 3.30328 -0.07404 -0.27392 -0.18659 -0.44896 2.85432 R18 2.19248 0.09180 -0.09452 0.20045 0.10593 2.29841 R19 2.75718 -0.00321 -0.18680 0.12499 -0.06180 2.69538 R20 2.81965 -0.10742 -0.38254 -0.21532 -0.58943 2.23022 R21 2.26422 0.03929 0.00583 0.01502 0.02085 2.28507 R22 3.47040 -0.05513 -0.16096 -0.17082 -0.33704 3.13336 R23 2.18789 0.01106 0.04799 0.01690 0.06489 2.25278 R24 2.85880 0.00306 -0.00796 0.02015 -0.00173 2.85707 R25 2.09623 0.00275 0.01574 0.00786 0.02360 2.11983 A1 1.99059 0.00058 0.00473 0.00352 0.00795 1.99854 A2 1.96842 0.00598 0.03275 0.01608 0.04242 2.01084 A3 1.97444 0.00933 0.03758 0.02476 0.05674 2.03118 A4 1.92178 -0.00363 -0.01032 -0.00810 -0.01935 1.90243 A5 1.77662 -0.00029 -0.00716 -0.00729 -0.01413 1.76250 A6 1.85103 0.00148 0.01360 -0.00252 0.01121 1.86224 A7 1.97140 0.00784 0.02959 0.02088 0.05158 2.02297 A8 1.89515 0.00196 0.00265 0.00213 0.00621 1.90137 A9 2.03884 -0.00803 -0.03001 -0.00791 -0.03989 1.99895 A10 1.94343 0.00246 0.01243 -0.00122 0.00983 1.95326 A11 1.89396 -0.00784 -0.02451 -0.02639 -0.04873 1.84523 A12 1.98824 0.00665 0.01919 0.00099 0.01960 2.00785 A13 1.95729 0.00347 0.01295 0.00985 0.02401 1.98130 A14 1.91069 -0.00427 -0.01050 -0.00487 -0.01333 1.89736 A15 1.76378 -0.00062 -0.01126 0.02384 0.00927 1.77305 A16 1.96251 0.00283 0.01375 0.00984 0.02267 1.98518 A17 1.96612 0.00458 0.02677 0.01568 0.03615 2.00226 A18 1.99613 0.00885 0.03781 0.01837 0.04979 2.04592 A19 1.84671 0.00041 0.00082 0.01873 0.02050 1.86722 A20 1.98774 -0.00329 -0.01494 -0.00370 -0.01860 1.96914 A21 1.90569 0.00607 0.01688 0.00455 0.01965 1.92533 A22 1.89657 -0.00053 -0.00109 -0.01063 -0.01197 1.88459 A23 1.90758 -0.00299 -0.00866 -0.01246 -0.02178 1.88580 A24 1.91723 0.00018 0.00646 0.00316 0.01120 1.92843 A25 1.87449 -0.00267 -0.00703 0.00308 -0.00491 1.86958 A26 2.01386 0.00078 -0.00326 0.00241 -0.00091 2.01295 A27 1.82591 0.00146 0.01012 -0.00347 0.00712 1.83303 A28 1.92969 0.00360 0.01417 0.00613 0.02063 1.95032 A29 1.91422 -0.00190 -0.01014 -0.00496 -0.01476 1.89947 A30 1.90174 -0.00158 -0.00496 -0.00410 -0.00911 1.89263 A31 2.03836 -0.01787 -0.05198 -0.02526 -0.07995 1.95841 A32 1.82662 -0.00647 0.01610 -0.02952 -0.00882 1.81780 A33 2.40784 0.02413 0.03680 0.05146 0.08631 2.49415 A34 2.09608 -0.00982 -0.03433 -0.00797 -0.05066 2.04543 A35 2.04748 -0.00678 -0.03516 0.00959 -0.03291 2.01456 A36 1.87833 0.03203 0.13106 0.05415 0.18508 2.06341 A37 1.73471 0.03711 0.09186 0.09044 0.20039 1.93509 A38 1.97422 0.01619 0.03623 0.04316 0.07692 2.05114 A39 2.28095 -0.01328 -0.04300 -0.03675 -0.09238 2.18858 A40 1.95080 0.01020 0.02828 0.02619 0.05294 2.00374 A41 1.65225 0.00144 0.00678 0.00739 0.03643 1.68868 A42 2.18727 -0.03847 -0.11004 -0.10992 -0.22753 1.95974 A43 1.36617 0.01361 0.05906 0.04467 0.12052 1.48668 A44 2.39040 -0.00470 -0.01899 -0.02037 -0.03110 2.35930 A45 1.86365 -0.00726 -0.01367 -0.01936 -0.02796 1.83570 A46 1.48112 0.02071 0.07845 0.06240 0.13939 1.62051 A47 1.58131 0.01385 0.03329 0.04037 0.06167 1.64298 A48 1.99912 -0.01737 -0.05996 -0.05176 -0.11028 1.88883 A49 2.25057 -0.01032 -0.03435 -0.02578 -0.05869 2.19188 D1 -3.08034 0.00784 0.02666 0.02126 0.04998 -3.03037 D2 1.10765 0.00057 0.00094 0.00473 0.00683 1.11448 D3 -1.03319 0.00912 0.03222 0.01820 0.05353 -0.97966 D4 0.91924 -0.01188 -0.05833 -0.03313 -0.09188 0.82736 D5 -1.17595 -0.01915 -0.08405 -0.04965 -0.13502 -1.31097 D6 2.96640 -0.01060 -0.05277 -0.03618 -0.08833 2.87807 D7 0.01691 0.00252 0.00581 0.00281 0.00790 0.02481 D8 -2.26954 -0.01675 -0.07933 -0.04642 -0.12855 -2.39809 D9 2.29755 0.02065 0.08846 0.05308 0.14408 2.44164 D10 0.01110 0.00137 0.00332 0.00385 0.00763 0.01873 D11 -1.19483 0.00353 0.01310 0.00996 0.02220 -1.17263 D12 2.92784 0.00036 0.00232 -0.00212 -0.00033 2.92750 D13 0.83869 0.00087 0.00331 0.00402 0.00659 0.84529 D14 3.02843 0.00437 0.01575 0.01419 0.02996 3.05839 D15 0.86791 0.00121 0.00497 0.00210 0.00743 0.87534 D16 -1.22123 0.00171 0.00596 0.00825 0.01435 -1.20688 D17 0.81177 0.00139 0.01050 -0.00156 0.00920 0.82097 D18 -1.34875 -0.00178 -0.00028 -0.01364 -0.01333 -1.36208 D19 2.84529 -0.00127 0.00070 -0.00750 -0.00640 2.83889 D20 -1.46118 0.02296 0.07261 0.07496 0.15733 -1.30385 D21 2.74638 0.01367 0.05710 0.04569 0.10011 2.84649 D22 1.12070 -0.00835 -0.03468 -0.02320 -0.06158 1.05912 D23 0.60371 0.02050 0.06913 0.06519 0.14385 0.74756 D24 -1.47192 0.01121 0.05362 0.03593 0.08663 -1.38529 D25 -3.09760 -0.01081 -0.03816 -0.03296 -0.07506 3.11053 D26 2.85731 0.02653 0.08799 0.08978 0.18771 3.04502 D27 0.78168 0.01724 0.07248 0.06052 0.13049 0.91217 D28 -0.84399 -0.00478 -0.01930 -0.00838 -0.03120 -0.87519 D29 3.10747 -0.00068 -0.00890 0.00063 -0.01127 3.09620 D30 -0.90452 0.01671 0.07138 0.04929 0.12148 -0.78304 D31 -1.01328 -0.00012 -0.00110 -0.00611 -0.00837 -1.02165 D32 1.25792 0.01727 0.07918 0.04256 0.12437 1.38229 D33 0.93630 -0.00209 -0.01915 0.00737 -0.01689 0.91942 D34 -3.07568 0.01530 0.06114 0.05603 0.11585 -2.95983 D35 2.87963 0.00197 0.00208 0.01080 0.01294 2.89257 D36 -1.32160 -0.00030 -0.00741 0.00805 0.00095 -1.32065 D37 0.82838 0.00221 0.00339 0.01300 0.01709 0.84547 D38 -1.24942 0.00186 0.00940 -0.00285 0.00644 -1.24298 D39 0.83254 -0.00041 -0.00009 -0.00561 -0.00555 0.82699 D40 2.98252 0.00210 0.01071 -0.00065 0.01059 2.99311 D41 0.78397 -0.00198 -0.00340 0.00883 0.00656 0.79053 D42 2.86593 -0.00425 -0.01290 0.00607 -0.00543 2.86050 D43 -1.26728 -0.00173 -0.00209 0.01102 0.01071 -1.25657 D44 1.12470 0.01144 0.03792 0.01634 0.04894 1.17364 D45 -0.79193 0.00128 0.01397 -0.01078 0.00608 -0.78585 D46 -3.04700 0.00654 0.02833 -0.00084 0.02519 -3.02181 D47 -1.06393 0.00660 0.01557 0.02109 0.03182 -1.03211 D48 -2.98057 -0.00355 -0.00838 -0.00604 -0.01103 -2.99160 D49 1.04755 0.00171 0.00598 0.00391 0.00808 1.05563 D50 -3.13137 0.00473 0.01103 -0.00023 0.00538 -3.12599 D51 1.23518 -0.00542 -0.01292 -0.02735 -0.03747 1.19771 D52 -1.01989 -0.00016 0.00145 -0.01740 -0.01836 -1.03825 D53 0.26670 -0.00462 -0.01157 -0.01900 -0.03032 0.23637 D54 2.47775 -0.00309 -0.01106 -0.00971 -0.02098 2.45677 D55 -1.70790 -0.00399 -0.01467 -0.01410 -0.02893 -1.73683 D56 -1.74579 -0.00681 -0.01717 -0.03702 -0.05340 -1.79919 D57 0.46527 -0.00528 -0.01667 -0.02773 -0.04406 0.42121 D58 2.56280 -0.00618 -0.02027 -0.03212 -0.05201 2.51079 D59 2.45807 -0.00445 -0.01449 -0.01836 -0.03229 2.42577 D60 -1.61407 -0.00292 -0.01399 -0.00906 -0.02294 -1.63701 D61 0.48347 -0.00382 -0.01759 -0.01346 -0.03090 0.45257 D62 2.75196 -0.00258 -0.00941 -0.01162 -0.02413 2.72783 D63 -0.26315 -0.00375 -0.01915 0.00367 -0.01979 -0.28294 D64 2.80237 -0.01369 -0.04336 -0.05921 -0.10223 2.70014 D65 -1.06790 -0.01941 -0.07014 -0.07351 -0.14140 -1.20930 D66 0.30967 0.00045 0.02501 -0.00739 0.00892 0.31859 D67 -0.17026 -0.00915 -0.04441 -0.02678 -0.06959 -0.23986 D68 2.24266 -0.01487 -0.07119 -0.04109 -0.10876 2.13389 D69 -2.66296 0.00499 0.02396 0.02503 0.04156 -2.62140 D70 2.52237 0.02857 0.10761 0.07741 0.17444 2.69681 D71 0.18581 -0.00519 -0.02765 -0.01804 -0.04429 0.14153 D72 -2.06376 0.01014 0.04175 0.03275 0.07838 -1.98538 D73 -0.04374 0.01288 0.05078 0.04003 0.09049 0.04675 D74 2.29671 0.00161 0.00235 0.01175 0.01280 2.30950 D75 1.79119 -0.00422 -0.01342 -0.02778 -0.04235 1.74884 D76 -2.47198 -0.00148 -0.00439 -0.02050 -0.03023 -2.50221 D77 -0.13154 -0.01276 -0.05282 -0.04878 -0.10793 -0.23946 D78 -0.23749 0.00359 0.01256 0.02096 0.03411 -0.20337 D79 -2.68180 0.00486 0.02269 0.03140 0.04973 -2.63207 D80 1.45708 0.02115 0.09441 0.07815 0.17070 1.62777 D81 2.26249 -0.00822 -0.05239 -0.02413 -0.06266 2.19983 D82 -0.18182 -0.00695 -0.04225 -0.01368 -0.04704 -0.22886 D83 -2.32613 0.00935 0.02947 0.03306 0.07393 -2.25220 D84 -2.49512 0.01259 0.04104 0.04357 0.07571 -2.41942 D85 1.34375 0.01386 0.05118 0.05401 0.09132 1.43507 D86 -0.80056 0.03016 0.12290 0.10076 0.21229 -0.58827 Item Value Threshold Converged? Maximum Force 0.107419 0.000450 NO RMS Force 0.017166 0.000300 NO Maximum Displacement 0.554433 0.001800 NO RMS Displacement 0.112694 0.001200 NO Predicted change in Energy=-2.073645D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916488 0.428042 -0.491670 2 6 0 -0.442952 0.458798 -0.136032 3 6 0 -1.506927 2.761767 -0.595348 4 6 0 -2.466478 1.645660 -0.713181 5 1 0 -2.530486 -0.292936 0.093283 6 1 0 -3.474006 1.790475 -0.262189 7 1 0 -1.985546 3.754770 -0.831334 8 1 0 -0.053277 -0.603073 -0.087276 9 6 0 -0.924370 2.674027 0.876879 10 1 0 -0.007999 3.336384 0.909629 11 1 0 -1.644710 3.041822 1.651828 12 6 0 -0.479293 1.221180 1.194637 13 1 0 0.472163 1.198448 1.786481 14 1 0 -1.291462 0.714151 1.801761 15 6 0 0.434005 0.486138 -2.483842 16 6 0 0.143566 2.606641 -3.086858 17 8 0 0.537625 1.581445 -3.518735 18 8 0 0.580148 3.619460 -3.582620 19 8 0 0.380910 -0.619353 -2.988200 20 6 0 0.256370 1.184866 -1.253132 21 1 0 1.353232 1.648237 -1.195403 22 6 0 -0.197199 2.611598 -1.464160 23 1 0 0.276144 3.521119 -1.009103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516157 0.000000 3 C 2.371658 2.578115 0.000000 4 C 1.354308 2.415864 1.476589 0.000000 5 H 1.113092 2.230580 3.294403 2.100627 0.000000 6 H 2.082005 3.313090 2.218964 1.113318 2.314560 7 H 3.344736 3.704925 1.127307 2.166472 4.187577 8 H 2.167553 1.132164 3.700457 3.357394 2.503068 9 C 2.810991 2.482940 1.585725 2.442114 3.463596 10 H 3.750256 3.092425 2.200438 3.396494 4.494588 11 H 3.391208 3.363432 2.268748 2.866677 3.786063 12 C 2.353344 1.534023 2.575556 2.787267 2.777214 13 H 3.389564 2.254012 3.468987 3.883802 3.755934 14 H 2.394231 2.130778 3.159951 2.928020 2.338440 15 C 3.081710 2.506394 3.537246 3.590617 4.004589 16 C 3.965491 3.696567 2.992626 3.656523 5.066695 17 O 4.064004 3.696558 3.757597 4.110947 5.096398 18 O 5.096303 4.787012 3.743702 4.627256 6.204445 19 O 3.550737 3.158484 4.552102 4.291109 4.251860 20 C 2.423617 1.504705 2.455303 2.813855 3.429766 21 H 3.560222 2.400689 3.127383 3.850030 4.529032 22 C 2.944419 2.541429 1.578851 2.578106 4.038090 23 H 3.826551 3.264531 1.981704 3.335699 4.862041 6 7 8 9 10 6 H 0.000000 7 H 2.529406 0.000000 8 H 4.178642 4.824736 0.000000 9 C 2.928955 2.283000 3.525306 0.000000 10 H 3.971926 2.667712 4.063889 1.131161 0.000000 11 H 2.928422 2.605870 4.340783 1.120138 1.821112 12 C 3.378571 3.576652 2.269953 1.552362 2.185735 13 H 4.485509 4.407728 2.651891 2.225986 2.360126 14 H 3.190902 4.081704 2.614697 2.198016 3.052750 15 C 4.680767 4.389643 2.677191 4.233968 4.453641 16 C 4.661728 3.307372 4.397557 4.105635 4.065391 17 O 5.171263 4.279236 4.110498 4.759473 4.794572 18 O 5.550370 3.764395 5.518011 4.800474 4.539421 19 O 5.300828 5.420806 2.933283 5.242990 5.567062 20 C 3.906972 3.436351 2.156809 2.854592 3.062100 21 H 4.918673 3.964526 2.876563 3.245623 3.022242 22 C 3.585587 2.214835 3.500090 2.452170 2.489173 23 H 4.197217 2.280665 4.238779 2.390759 1.948434 11 12 13 14 15 11 H 0.000000 12 C 2.209516 0.000000 13 H 2.810215 1.120743 0.000000 14 H 2.359092 1.133709 1.828975 0.000000 15 C 5.287376 3.860778 4.329492 4.625540 0.000000 16 C 5.083548 4.542979 5.083347 5.435018 2.223627 17 O 5.799139 4.835265 5.319425 5.692577 1.510442 18 O 5.716914 5.449436 5.890688 6.398070 3.323609 19 O 6.247976 4.650123 5.109825 5.245836 1.216267 20 C 3.937154 2.556187 3.047293 3.456838 1.426332 21 H 4.363079 3.041845 3.141691 4.104865 1.963550 22 C 3.462623 3.013643 3.607174 3.932423 2.440441 23 H 3.316618 3.273664 3.639851 4.270529 3.378001 16 17 18 19 20 16 C 0.000000 17 O 1.180181 0.000000 18 O 1.209209 2.039460 0.000000 19 O 3.236217 2.269259 4.284923 0.000000 20 C 2.323085 2.317183 3.385055 2.506228 0.000000 21 H 2.441195 2.463239 3.190953 3.049836 1.192121 22 C 1.658100 2.412978 2.471422 3.618833 1.511894 23 H 2.273965 3.182603 2.593276 4.590350 2.349047 21 22 23 21 H 0.000000 22 C 1.845029 0.000000 23 H 2.168528 1.121766 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481845 1.035114 1.049039 2 6 0 -1.169269 1.113306 -0.432485 3 6 0 -1.078755 -1.254960 0.582306 4 6 0 -1.447849 -0.216567 1.565070 5 1 0 -2.313844 1.689522 1.393278 6 1 0 -2.277959 -0.452968 2.268284 7 1 0 -1.014028 -2.276741 1.054106 8 1 0 -1.107247 2.201364 -0.739208 9 6 0 -2.161634 -1.158415 -0.572067 10 1 0 -1.760397 -1.745949 -1.451464 11 1 0 -3.147967 -1.602283 -0.280798 12 6 0 -2.340890 0.316819 -1.020821 13 1 0 -2.468109 0.400523 -2.131169 14 1 0 -3.265514 0.741613 -0.520904 15 6 0 1.325117 1.216024 -0.209999 16 6 0 1.866218 -0.904871 0.181831 17 8 0 2.365607 0.159233 0.076375 18 8 0 2.558531 -1.866556 -0.059106 19 8 0 1.693621 2.326208 0.123171 20 6 0 0.179419 0.474206 -0.624132 21 1 0 0.624049 0.098760 -1.664563 22 6 0 0.257298 -0.978403 -0.212205 23 1 0 0.102086 -1.858430 -0.890306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3913557 0.7885293 0.6151333 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 470.2809930016 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= 0.999872 0.012334 -0.006015 -0.008187 Ang= 1.83 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) = 0.378846159285E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0008 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 -0.011830240 0.005438179 0.032088247 2 6 -0.003490221 -0.022972181 -0.017667089 3 6 0.013106034 0.017184914 -0.019854483 4 6 0.001796029 -0.012466914 0.038297623 5 1 0.004719325 -0.012466573 -0.023847087 6 1 -0.004431160 0.006286564 -0.027706253 7 1 0.003607373 -0.004995225 0.006298877 8 1 0.001330431 0.008714692 0.007597495 9 6 0.007406461 -0.005601278 -0.007333650 10 1 -0.007253683 -0.001937204 0.004221053 11 1 -0.000246056 -0.002300442 -0.007551346 12 6 -0.007443723 0.015669201 -0.006201619 13 1 -0.003107033 -0.000111328 -0.007585831 14 1 0.008190736 0.004437151 0.003198324 15 6 -0.029784305 -0.032655924 -0.071169418 16 6 -0.096860672 0.268158538 0.177443926 17 8 0.085611966 -0.339728458 -0.107350474 18 8 0.000508713 0.095457833 -0.038177905 19 8 0.012192624 0.016965832 0.009809437 20 6 0.066945356 0.036416557 0.065348475 21 1 0.000276498 -0.034775786 0.030137323 22 6 -0.067272233 0.003561731 -0.025631010 23 1 0.026027781 -0.008279877 -0.014364616 ------------------------------------------------------------------- Cartesian Forces: Max 0.339728458 RMS 0.064898517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.339887360 RMS 0.030723212 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= -9.48D-02 DEPred=-2.07D-01 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.19D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00321 0.00552 0.00716 0.01184 Eigenvalues --- 0.01328 0.01474 0.02035 0.02203 0.02339 Eigenvalues --- 0.02674 0.03500 0.03696 0.03895 0.04269 Eigenvalues --- 0.04565 0.04636 0.04755 0.05122 0.05574 Eigenvalues --- 0.05607 0.05935 0.07053 0.07222 0.07287 Eigenvalues --- 0.07677 0.08005 0.08191 0.08423 0.09154 Eigenvalues --- 0.10233 0.10758 0.12309 0.12488 0.13502 Eigenvalues --- 0.16703 0.17993 0.20674 0.20916 0.23158 Eigenvalues --- 0.24248 0.24774 0.25038 0.25446 0.26721 Eigenvalues --- 0.27233 0.29417 0.29613 0.30068 0.36118 Eigenvalues --- 0.37206 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37293 0.42307 Eigenvalues --- 0.59330 0.78621 0.95403 RFO step: Lambda=-1.76535087D-01 EMin= 2.51550302D-03 Quartic linear search produced a step of -0.23167. Iteration 1 RMS(Cart)= 0.04619336 RMS(Int)= 0.01613378 Iteration 2 RMS(Cart)= 0.01642521 RMS(Int)= 0.00117221 Iteration 3 RMS(Cart)= 0.00017078 RMS(Int)= 0.00116038 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00116038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86512 0.00550 0.00536 -0.00604 -0.00075 2.86437 R2 2.55927 0.00525 0.00399 -0.00375 0.00056 2.55983 R3 2.10344 -0.00706 -0.00343 -0.00147 -0.00491 2.09853 R4 2.13948 -0.00739 -0.00624 0.00299 -0.00325 2.13623 R5 2.89888 -0.00386 -0.00093 -0.00278 -0.00393 2.89496 R6 2.84348 -0.00621 0.00036 -0.00335 -0.00336 2.84012 R7 2.79035 0.00957 0.00432 0.00166 0.00631 2.79666 R8 2.13030 -0.00725 -0.00498 -0.00039 -0.00537 2.12493 R9 2.99659 -0.01092 -0.00393 -0.01388 -0.01801 2.97858 R10 2.98360 -0.01379 0.00139 -0.02786 -0.02590 2.95769 R11 2.10387 -0.00640 -0.00372 -0.00028 -0.00400 2.09987 R12 2.13759 -0.00689 -0.00560 0.00114 -0.00446 2.13313 R13 2.11675 -0.00582 -0.00453 0.00062 -0.00391 2.11284 R14 2.93354 -0.00964 -0.00224 -0.01075 -0.01346 2.92008 R15 2.11790 -0.00664 -0.00431 -0.00043 -0.00474 2.11316 R16 2.14240 -0.00614 -0.00625 0.00375 -0.00250 2.13990 R17 2.85432 -0.02254 0.10401 -0.28004 -0.17998 2.67434 R18 2.29841 -0.02002 -0.02454 0.04238 0.01784 2.31625 R19 2.69538 0.07013 0.01432 0.06537 0.08030 2.77568 R20 2.23022 0.33989 0.13656 0.27986 0.41358 2.64380 R21 2.28507 0.09579 -0.00483 0.08423 0.07940 2.36447 R22 3.13336 -0.03076 0.07808 -0.24307 -0.16321 2.97015 R23 2.25278 -0.01180 -0.01503 0.01493 -0.00010 2.25268 R24 2.85707 0.05971 0.00040 0.06463 0.06895 2.92601 R25 2.11983 -0.00156 -0.00547 0.00678 0.00131 2.12114 A1 1.99854 -0.00213 -0.00184 -0.00011 -0.00214 1.99639 A2 2.01084 0.00461 -0.00983 0.03489 0.02482 2.03566 A3 2.03118 0.00396 -0.01315 0.04201 0.02832 2.05950 A4 1.90243 -0.00026 0.00448 -0.01075 -0.00608 1.89634 A5 1.76250 -0.00016 0.00327 -0.00484 -0.00170 1.76080 A6 1.86224 0.00242 -0.00260 0.01197 0.00952 1.87176 A7 2.02297 0.00365 -0.01195 0.03223 0.02001 2.04298 A8 1.90137 -0.00262 -0.00144 -0.00100 -0.00277 1.89860 A9 1.99895 -0.00265 0.00924 -0.02861 -0.01884 1.98011 A10 1.95326 0.00302 -0.00228 0.01051 0.00847 1.96173 A11 1.84523 -0.00402 0.01129 -0.02498 -0.01417 1.83106 A12 2.00785 0.00636 -0.00454 0.01582 0.01150 2.01935 A13 1.98130 -0.00122 -0.00556 0.00874 0.00293 1.98423 A14 1.89736 -0.00768 0.00309 -0.01485 -0.01244 1.88491 A15 1.77305 0.00379 -0.00215 0.00481 0.00369 1.77674 A16 1.98518 0.00253 -0.00525 0.01500 0.00997 1.99514 A17 2.00226 0.00143 -0.00837 0.02948 0.02033 2.02259 A18 2.04592 0.00275 -0.01154 0.03411 0.02212 2.06804 A19 1.86722 -0.00270 -0.00475 0.00748 0.00252 1.86973 A20 1.96914 -0.00270 0.00431 -0.01575 -0.01145 1.95769 A21 1.92533 0.00689 -0.00455 0.01761 0.01337 1.93870 A22 1.88459 0.00065 0.00277 -0.00572 -0.00292 1.88167 A23 1.88580 0.00094 0.00504 -0.00937 -0.00423 1.88157 A24 1.92843 -0.00306 -0.00259 0.00529 0.00246 1.93089 A25 1.86958 0.00333 0.00114 0.00296 0.00437 1.87394 A26 2.01295 -0.00151 0.00021 -0.00543 -0.00523 2.00772 A27 1.83303 0.00033 -0.00165 0.00780 0.00602 1.83905 A28 1.95032 0.00061 -0.00478 0.01185 0.00687 1.95719 A29 1.89947 -0.00258 0.00342 -0.01194 -0.00849 1.89098 A30 1.89263 -0.00036 0.00211 -0.00624 -0.00408 1.88854 A31 1.95841 -0.00883 0.01852 -0.05630 -0.03747 1.92094 A32 1.81780 0.01654 0.00204 0.02971 0.03085 1.84865 A33 2.49415 -0.00750 -0.01999 0.02711 0.00752 2.50166 A34 2.04543 0.03899 0.01174 0.03597 0.04769 2.09312 A35 2.01456 -0.04224 0.00762 -0.08150 -0.07250 1.94206 A36 2.06341 0.00858 -0.04288 0.11134 0.06784 2.13125 A37 1.93509 -0.02343 -0.04642 0.05294 0.00022 1.93531 A38 2.05114 -0.02367 -0.01782 -0.00957 -0.03022 2.02092 A39 2.18858 -0.00928 0.02140 -0.07315 -0.05019 2.13839 A40 2.00374 -0.00357 -0.01226 0.01373 0.00139 2.00513 A41 1.68868 0.01779 -0.00844 0.06144 0.05122 1.73989 A42 1.95974 0.01799 0.05271 -0.08192 -0.02760 1.93214 A43 1.48668 0.01479 -0.02792 0.11074 0.08077 1.56746 A44 2.35930 -0.02119 0.00721 -0.05076 -0.04503 2.31427 A45 1.83570 -0.01073 0.00648 -0.01790 -0.01267 1.82303 A46 1.62051 0.01857 -0.03229 0.10562 0.07438 1.69489 A47 1.64298 0.03077 -0.01429 0.07252 0.06219 1.70518 A48 1.88883 -0.01392 0.02555 -0.08380 -0.05960 1.82923 A49 2.19188 -0.01137 0.01360 -0.05267 -0.03906 2.15281 D1 -3.03037 -0.00130 -0.01158 0.02330 0.01112 -3.01925 D2 1.11448 -0.00529 -0.00158 -0.00633 -0.00822 1.10627 D3 -0.97966 -0.00321 -0.01240 0.02308 0.00986 -0.96980 D4 0.82736 -0.01092 0.02129 -0.08930 -0.06821 0.75915 D5 -1.31097 -0.01491 0.03128 -0.11893 -0.08755 -1.39852 D6 2.87807 -0.01283 0.02046 -0.08952 -0.06947 2.80860 D7 0.02481 0.00020 -0.00183 0.00275 0.00109 0.02591 D8 -2.39809 -0.00902 0.02978 -0.10591 -0.07584 -2.47393 D9 2.44164 0.01016 -0.03338 0.11343 0.07986 2.52150 D10 0.01873 0.00095 -0.00177 0.00477 0.00293 0.02166 D11 -1.17263 0.00275 -0.00514 0.01642 0.01115 -1.16148 D12 2.92750 0.00036 0.00008 0.00235 0.00237 2.92987 D13 0.84529 0.00145 -0.00153 0.00783 0.00629 0.85158 D14 3.05839 0.00145 -0.00694 0.01731 0.01010 3.06849 D15 0.87534 -0.00094 -0.00172 0.00324 0.00132 0.87666 D16 -1.20688 0.00015 -0.00333 0.00872 0.00524 -1.20164 D17 0.82097 0.00438 -0.00213 0.01570 0.01354 0.83451 D18 -1.36208 0.00200 0.00309 0.00163 0.00475 -1.35733 D19 2.83889 0.00309 0.00148 0.00710 0.00868 2.84756 D20 -1.30385 0.00338 -0.03645 0.09560 0.05734 -1.24651 D21 2.84649 0.01202 -0.02319 0.08482 0.06108 2.90757 D22 1.05912 0.00042 0.01427 -0.03321 -0.01803 1.04109 D23 0.74756 0.00303 -0.03333 0.08894 0.05391 0.80146 D24 -1.38529 0.01166 -0.02007 0.07816 0.05765 -1.32764 D25 3.11053 0.00007 0.01739 -0.03987 -0.02147 3.08906 D26 3.04502 0.00344 -0.04349 0.10837 0.06307 3.10808 D27 0.91217 0.01207 -0.03023 0.09759 0.06681 0.97898 D28 -0.87519 0.00048 0.00723 -0.02044 -0.01231 -0.88750 D29 3.09620 0.00608 0.00261 0.00109 0.00429 3.10050 D30 -0.78304 0.01496 -0.02814 0.11036 0.08242 -0.70063 D31 -1.02165 0.00370 0.00194 0.00147 0.00347 -1.01818 D32 1.38229 0.01259 -0.02881 0.11074 0.08159 1.46389 D33 0.91942 0.00889 0.00391 -0.00033 0.00471 0.92412 D34 -2.95983 0.01777 -0.02684 0.10894 0.08283 -2.87700 D35 2.89257 0.00287 -0.00300 0.00974 0.00686 2.89942 D36 -1.32065 0.00037 -0.00022 -0.00155 -0.00167 -1.32232 D37 0.84547 -0.00038 -0.00396 0.00720 0.00322 0.84869 D38 -1.24298 0.00308 -0.00149 0.01079 0.00933 -1.23365 D39 0.82699 0.00058 0.00129 -0.00050 0.00080 0.82779 D40 2.99311 -0.00017 -0.00245 0.00825 0.00569 2.99880 D41 0.79053 -0.00428 -0.00152 0.00002 -0.00186 0.78867 D42 2.86050 -0.00678 0.00126 -0.01126 -0.01039 2.85011 D43 -1.25657 -0.00754 -0.00248 -0.00251 -0.00549 -1.26206 D44 1.17364 0.01687 -0.01134 0.05709 0.04757 1.22121 D45 -0.78585 -0.00407 -0.00141 -0.00055 -0.00261 -0.78846 D46 -3.02181 0.00396 -0.00584 0.02033 0.01377 -3.00804 D47 -1.03211 0.01433 -0.00737 0.04319 0.03778 -0.99433 D48 -2.99160 -0.00661 0.00256 -0.01445 -0.01240 -3.00400 D49 1.05563 0.00142 -0.00187 0.00643 0.00398 1.05961 D50 -3.12599 0.01711 -0.00125 0.03718 0.03794 -3.08805 D51 1.19771 -0.00383 0.00868 -0.02046 -0.01224 1.18547 D52 -1.03825 0.00420 0.00425 0.00042 0.00414 -1.03411 D53 0.23637 -0.00293 0.00703 -0.02002 -0.01310 0.22328 D54 2.45677 -0.00199 0.00486 -0.01662 -0.01178 2.44500 D55 -1.73683 -0.00375 0.00670 -0.02483 -0.01817 -1.75500 D56 -1.79919 -0.00403 0.01237 -0.03328 -0.02105 -1.82024 D57 0.42121 -0.00309 0.01021 -0.02987 -0.01973 0.40148 D58 2.51079 -0.00484 0.01205 -0.03808 -0.02612 2.48467 D59 2.42577 -0.00364 0.00748 -0.02378 -0.01639 2.40938 D60 -1.63701 -0.00269 0.00532 -0.02038 -0.01507 -1.65208 D61 0.45257 -0.00445 0.00716 -0.02859 -0.02147 0.43110 D62 2.72783 0.00697 0.00559 0.00611 0.01124 2.73907 D63 -0.28294 0.00665 0.00459 0.00006 0.00559 -0.27735 D64 2.70014 -0.00163 0.02368 -0.05550 -0.03195 2.66819 D65 -1.20930 -0.01528 0.03276 -0.10615 -0.07588 -1.28518 D66 0.31859 0.00980 -0.00207 0.03067 0.02797 0.34656 D67 -0.23986 -0.00343 0.01612 -0.05286 -0.03587 -0.27572 D68 2.13389 -0.01708 0.02520 -0.10351 -0.07980 2.05410 D69 -2.62140 0.00800 -0.00963 0.03331 0.02405 -2.59735 D70 2.69681 0.00388 -0.04041 0.10358 0.06419 2.76100 D71 0.14153 -0.00735 0.01026 -0.04186 -0.03205 0.10948 D72 -1.98538 0.00135 -0.01816 0.04356 0.02459 -1.96079 D73 0.04675 0.00827 -0.02096 0.07073 0.04850 0.09525 D74 2.30950 0.00549 -0.00296 0.01663 0.01198 2.32148 D75 1.74884 -0.02042 0.00981 -0.07609 -0.06555 1.68329 D76 -2.50221 -0.01350 0.00700 -0.04892 -0.04165 -2.54386 D77 -0.23946 -0.01628 0.02500 -0.10302 -0.07816 -0.31763 D78 -0.20337 0.00219 -0.00790 0.02242 0.01441 -0.18896 D79 -2.63207 0.01514 -0.01152 0.05071 0.03900 -2.59307 D80 1.62777 0.01257 -0.03955 0.12213 0.08254 1.71032 D81 2.19983 -0.01848 0.01452 -0.07040 -0.05922 2.14062 D82 -0.22886 -0.00553 0.01090 -0.04211 -0.03463 -0.26349 D83 -2.25220 -0.00810 -0.01713 0.02931 0.00891 -2.24329 D84 -2.41942 0.00591 -0.01754 0.04457 0.02726 -2.39215 D85 1.43507 0.01885 -0.02116 0.07286 0.05185 1.48692 D86 -0.58827 0.01628 -0.04918 0.14428 0.09539 -0.49288 Item Value Threshold Converged? Maximum Force 0.339887 0.000450 NO RMS Force 0.030723 0.000300 NO Maximum Displacement 0.242798 0.001800 NO RMS Displacement 0.052071 0.001200 NO Predicted change in Energy=-1.443837D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895842 0.422426 -0.485423 2 6 0 -0.425343 0.454640 -0.119191 3 6 0 -1.487053 2.766377 -0.606634 4 6 0 -2.440691 1.640320 -0.719556 5 1 0 -2.520498 -0.337983 0.029148 6 1 0 -3.479009 1.786135 -0.351581 7 1 0 -1.962448 3.756344 -0.848262 8 1 0 -0.040921 -0.607426 -0.072934 9 6 0 -0.924724 2.675854 0.863056 10 1 0 -0.016160 3.343838 0.913097 11 1 0 -1.661243 3.042991 1.619908 12 6 0 -0.472116 1.236682 1.197274 13 1 0 0.475062 1.220076 1.791433 14 1 0 -1.284038 0.741405 1.811911 15 6 0 0.406021 0.459003 -2.495314 16 6 0 0.092510 2.698215 -3.004643 17 8 0 0.495691 1.452962 -3.498709 18 8 0 0.470628 3.747185 -3.572316 19 8 0 0.307352 -0.649432 -3.009116 20 6 0 0.292518 1.181507 -1.221520 21 1 0 1.414534 1.568255 -1.109574 22 6 0 -0.180072 2.636927 -1.457938 23 1 0 0.348812 3.533365 -1.037700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515761 0.000000 3 C 2.382417 2.590166 0.000000 4 C 1.354602 2.414105 1.479927 0.000000 5 H 1.110495 2.244978 3.333059 2.116745 0.000000 6 H 2.093809 3.339425 2.234685 1.111203 2.361266 7 H 3.354266 3.714228 1.124464 2.173210 4.224309 8 H 2.161359 1.130444 3.709270 3.351027 2.496262 9 C 2.799894 2.479513 1.576197 2.423871 3.510714 10 H 3.744825 3.095241 2.192388 3.383176 4.539700 11 H 3.369692 3.354323 2.250410 2.836921 3.834035 12 C 2.349782 1.531946 2.573742 2.777129 2.835481 13 H 3.382529 2.246576 3.462898 3.870825 3.808749 14 H 2.398707 2.132779 3.160868 2.924760 2.423252 15 C 3.056071 2.517369 3.531970 3.557048 3.946215 16 C 3.934365 3.691562 2.872301 3.571816 5.024957 17 O 3.982628 3.642264 3.744387 4.047361 4.975003 18 O 5.116944 4.854657 3.686430 4.588344 6.213371 19 O 3.517381 3.179227 4.545279 4.246974 4.162305 20 C 2.430424 1.502927 2.461050 2.816541 3.433086 21 H 3.558241 2.367730 3.179253 3.875573 4.518286 22 C 2.965412 2.571922 1.565144 2.578533 4.066830 23 H 3.875748 3.304773 2.035801 3.386172 4.935427 6 7 8 9 10 6 H 0.000000 7 H 2.535424 0.000000 8 H 4.198479 4.830724 0.000000 9 C 2.965015 2.274410 3.526629 0.000000 10 H 4.002145 2.657175 4.072513 1.128803 0.000000 11 H 2.961541 2.586785 4.337823 1.118068 1.815596 12 C 3.426697 3.571275 2.280371 1.545241 2.174571 13 H 4.532947 4.397965 2.661178 2.222740 2.350136 14 H 3.254236 4.077575 2.630081 2.184382 3.031178 15 C 4.631450 4.381196 2.684204 4.238391 4.485284 16 C 4.541626 3.161086 4.420405 3.999295 3.972068 17 O 5.080714 4.286361 4.033495 4.747424 4.827156 18 O 5.460630 3.652453 5.609812 4.771507 4.529744 19 O 5.227906 5.406676 2.957063 5.250643 5.606659 20 C 3.917497 3.442960 2.151909 2.839050 3.054103 21 H 4.956691 4.032372 2.815414 3.254254 3.048077 22 C 3.582019 2.191270 3.530358 2.437834 2.479596 23 H 4.263306 2.329705 4.269522 2.443377 1.993673 11 12 13 14 15 11 H 0.000000 12 C 2.203497 0.000000 13 H 2.813582 1.118234 0.000000 14 H 2.340181 1.132384 1.823178 0.000000 15 C 5.280684 3.874418 4.354330 4.635540 0.000000 16 C 4.957922 4.484527 5.033248 5.378027 2.317709 17 O 5.777612 4.799550 5.295305 5.645921 1.415202 18 O 5.656850 5.471780 5.929258 6.411198 3.460672 19 O 6.239970 4.675330 5.154460 5.263958 1.225707 20 C 3.918675 2.537375 3.018724 3.446871 1.468825 21 H 4.368675 2.998489 3.069149 4.062147 2.041522 22 C 3.439752 3.015979 3.604869 3.937468 2.482540 23 H 3.368036 3.308139 3.656670 4.310629 3.402883 16 17 18 19 20 16 C 0.000000 17 O 1.399040 0.000000 18 O 1.251226 2.295541 0.000000 19 O 3.354536 2.166848 4.435549 0.000000 20 C 2.349454 2.302294 3.484346 2.558918 0.000000 21 H 2.572128 2.562329 3.421081 3.122859 1.192068 22 C 1.571735 2.454215 2.475212 3.666591 1.548380 23 H 2.152215 3.225867 2.546534 4.624283 2.359702 21 22 23 21 H 0.000000 22 C 1.950945 0.000000 23 H 2.236646 1.122461 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450686 1.045906 1.043416 2 6 0 -1.178455 1.116817 -0.446011 3 6 0 -1.033537 -1.254604 0.585648 4 6 0 -1.389015 -0.202988 1.564383 5 1 0 -2.220426 1.739816 1.442400 6 1 0 -2.141385 -0.439836 2.347080 7 1 0 -0.950062 -2.270750 1.059883 8 1 0 -1.125769 2.203621 -0.752580 9 6 0 -2.145440 -1.164896 -0.527913 10 1 0 -1.778420 -1.761633 -1.413011 11 1 0 -3.114663 -1.610572 -0.193163 12 6 0 -2.349171 0.294355 -0.993585 13 1 0 -2.502038 0.366507 -2.098968 14 1 0 -3.271100 0.706531 -0.481284 15 6 0 1.325192 1.248215 -0.218783 16 6 0 1.792823 -0.992269 0.146354 17 8 0 2.334006 0.294756 0.056904 18 8 0 2.526812 -1.991262 -0.023469 19 8 0 1.686465 2.360581 0.147935 20 6 0 0.162382 0.481193 -0.684610 21 1 0 0.543998 0.179410 -1.772876 22 6 0 0.269883 -0.998734 -0.242182 23 1 0 0.157754 -1.863676 -0.948739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3334597 0.8054856 0.6142028 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 468.4120081871 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= 0.999987 0.002200 -0.004586 -0.000130 Ang= 0.58 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) = -0.590066714985E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9987 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 -0.012767991 0.007731215 0.026929324 2 6 -0.006094386 -0.017590771 -0.017545295 3 6 0.010893620 0.014517030 -0.015771062 4 6 -0.000375705 -0.014118457 0.031061108 5 1 0.006015268 -0.009203665 -0.021438021 6 1 -0.001047726 0.006271403 -0.024994112 7 1 0.001072073 -0.003549106 0.006321510 8 1 0.002166092 0.008188363 0.008551524 9 6 0.009731287 0.000245238 -0.003805973 10 1 -0.005597228 -0.000391291 0.003844359 11 1 -0.001139334 -0.001851017 -0.005494644 12 6 -0.008170888 0.010298290 -0.003566226 13 1 -0.001434777 0.000370758 -0.006488783 14 1 0.007336597 0.003084311 0.003492090 15 6 -0.030785386 -0.000572326 -0.043651576 16 6 0.033135291 0.046507357 0.019703395 17 8 -0.010749718 0.031400066 -0.014989894 18 8 -0.028927910 -0.057282574 0.008910534 19 8 0.010988506 0.004955397 0.022248360 20 6 0.065909399 0.030139929 0.034786786 21 1 -0.014011823 -0.031849022 0.020875843 22 6 -0.045907157 -0.018983914 -0.024134450 23 1 0.019761894 -0.008317210 -0.004844796 ------------------------------------------------------------------- Cartesian Forces: Max 0.065909399 RMS 0.020709875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060807726 RMS 0.008811555 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= -9.69D-02 DEPred=-1.44D-01 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 1.4270D+00 1.9962D+00 Trust test= 6.71D-01 RLast= 6.65D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00328 0.00548 0.00709 0.01101 Eigenvalues --- 0.01186 0.01358 0.01992 0.02121 0.02370 Eigenvalues --- 0.02804 0.03587 0.03738 0.03968 0.04449 Eigenvalues --- 0.04532 0.04755 0.04945 0.05132 0.05576 Eigenvalues --- 0.05705 0.06024 0.07258 0.07368 0.07562 Eigenvalues --- 0.07766 0.08098 0.08299 0.08347 0.09152 Eigenvalues --- 0.10198 0.11296 0.12199 0.12564 0.13814 Eigenvalues --- 0.16517 0.17946 0.20820 0.21094 0.23012 Eigenvalues --- 0.24176 0.24746 0.24990 0.25459 0.26686 Eigenvalues --- 0.27198 0.29416 0.29650 0.30043 0.36002 Eigenvalues --- 0.37199 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37297 0.42271 Eigenvalues --- 0.57279 0.93531 1.03470 RFO step: Lambda=-7.99924630D-02 EMin= 2.49399446D-03 Quartic linear search produced a step of 0.15533. Iteration 1 RMS(Cart)= 0.08084894 RMS(Int)= 0.00553197 Iteration 2 RMS(Cart)= 0.00559425 RMS(Int)= 0.00215811 Iteration 3 RMS(Cart)= 0.00003184 RMS(Int)= 0.00215794 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00215794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86437 0.00541 -0.00012 0.01075 0.01069 2.87506 R2 2.55983 -0.00025 0.00009 -0.00359 -0.00299 2.55683 R3 2.09853 -0.00702 -0.00076 -0.01467 -0.01543 2.08310 R4 2.13623 -0.00661 -0.00050 -0.01275 -0.01325 2.12298 R5 2.89496 0.00033 -0.00061 0.00487 0.00441 2.89936 R6 2.84012 -0.00446 -0.00052 -0.00392 -0.00360 2.83652 R7 2.79666 0.00616 0.00098 0.01757 0.01890 2.81555 R8 2.12493 -0.00494 -0.00083 -0.01020 -0.01103 2.11390 R9 2.97858 -0.00437 -0.00280 -0.02469 -0.02813 2.95045 R10 2.95769 -0.01264 -0.00402 -0.04674 -0.05138 2.90631 R11 2.09987 -0.00647 -0.00062 -0.01332 -0.01394 2.08593 R12 2.13313 -0.00457 -0.00069 -0.00902 -0.00972 2.12341 R13 2.11284 -0.00358 -0.00061 -0.00708 -0.00769 2.10515 R14 2.92008 -0.00248 -0.00209 -0.01269 -0.01550 2.90458 R15 2.11316 -0.00467 -0.00074 -0.00952 -0.01026 2.10290 R16 2.13990 -0.00471 -0.00039 -0.00859 -0.00898 2.13092 R17 2.67434 0.01002 -0.02796 0.01381 -0.01559 2.65876 R18 2.31625 -0.01469 0.00277 -0.02202 -0.01924 2.29701 R19 2.77568 0.01617 0.01247 0.07563 0.08858 2.86426 R20 2.64380 -0.01912 0.06424 -0.04922 0.01430 2.65810 R21 2.36447 -0.06081 0.01233 -0.07413 -0.06180 2.30268 R22 2.97015 -0.01953 -0.02535 -0.16781 -0.19236 2.77779 R23 2.25268 -0.02156 -0.00002 -0.04310 -0.04312 2.20956 R24 2.92601 -0.00342 0.01071 0.00483 0.01644 2.94246 R25 2.12114 0.00086 0.00020 0.00380 0.00400 2.12515 A1 1.99639 -0.00117 -0.00033 -0.00503 -0.00603 1.99037 A2 2.03566 0.00248 0.00386 0.03637 0.03495 2.07061 A3 2.05950 0.00522 0.00440 0.05324 0.05224 2.11174 A4 1.89634 -0.00127 -0.00094 0.00418 0.00274 1.89909 A5 1.76080 0.00347 -0.00026 0.01600 0.01548 1.77628 A6 1.87176 -0.00030 0.00148 0.00538 0.00805 1.87982 A7 2.04298 0.00298 0.00311 0.01235 0.01502 2.05800 A8 1.89860 0.00229 -0.00043 0.00501 0.00382 1.90242 A9 1.98011 -0.00721 -0.00293 -0.04038 -0.04278 1.93733 A10 1.96173 0.00031 0.00132 0.00723 0.00811 1.96985 A11 1.83106 0.00266 -0.00220 0.01448 0.01260 1.84366 A12 2.01935 0.00020 0.00179 -0.01199 -0.00989 2.00946 A13 1.98423 -0.00121 0.00046 -0.00867 -0.00833 1.97590 A14 1.88491 0.00017 -0.00193 0.00250 0.00044 1.88535 A15 1.77674 -0.00241 0.00057 -0.00538 -0.00472 1.77203 A16 1.99514 -0.00047 0.00155 0.00719 0.00835 2.00349 A17 2.02259 0.00542 0.00316 0.05575 0.05394 2.07653 A18 2.06804 0.00102 0.00344 0.02200 0.01939 2.08743 A19 1.86973 -0.00083 0.00039 0.00266 0.00324 1.87298 A20 1.95769 -0.00156 -0.00178 -0.01396 -0.01563 1.94206 A21 1.93870 0.00191 0.00208 0.00364 0.00510 1.94380 A22 1.88167 -0.00018 -0.00045 -0.00388 -0.00447 1.87720 A23 1.88157 0.00053 -0.00066 0.00613 0.00556 1.88713 A24 1.93089 0.00012 0.00038 0.00585 0.00649 1.93738 A25 1.87394 -0.00015 0.00068 0.01026 0.01107 1.88502 A26 2.00772 -0.00079 -0.00081 -0.01413 -0.01505 1.99267 A27 1.83905 0.00160 0.00094 0.01599 0.01695 1.85601 A28 1.95719 0.00052 0.00107 -0.00085 0.00020 1.95739 A29 1.89098 -0.00016 -0.00132 -0.00217 -0.00372 1.88725 A30 1.88854 -0.00091 -0.00063 -0.00769 -0.00825 1.88030 A31 1.92094 0.01470 -0.00582 0.03484 0.02877 1.94971 A32 1.84865 0.00491 0.00479 0.02085 0.02567 1.87431 A33 2.50166 -0.02034 0.00117 -0.05797 -0.05663 2.44504 A34 2.09312 -0.02193 0.00741 -0.05032 -0.05282 2.04030 A35 1.94206 0.01159 -0.01126 0.03240 0.01580 1.95787 A36 2.13125 0.01788 0.01054 0.10351 0.10886 2.24011 A37 1.93531 -0.00863 0.00003 -0.02203 -0.02255 1.91276 A38 2.02092 0.00333 -0.00469 -0.00070 -0.01199 2.00893 A39 2.13839 -0.01015 -0.00780 -0.08193 -0.09226 2.04613 A40 2.00513 0.00280 0.00022 -0.00051 -0.00250 2.00263 A41 1.73989 0.00836 0.00796 0.07577 0.09120 1.83110 A42 1.93214 -0.01612 -0.00429 -0.09901 -0.10368 1.82846 A43 1.56746 0.01190 0.01255 0.12568 0.14289 1.71035 A44 2.31427 -0.00803 -0.00700 -0.06665 -0.07565 2.23862 A45 1.82303 0.00102 -0.00197 0.01262 0.01130 1.83433 A46 1.69489 0.00683 0.01155 0.06528 0.07791 1.77280 A47 1.70518 0.00845 0.00966 0.06746 0.08077 1.78595 A48 1.82923 -0.00263 -0.00926 -0.03209 -0.04087 1.78837 A49 2.15281 -0.00935 -0.00607 -0.07745 -0.08322 2.06960 D1 -3.01925 0.00205 0.00173 0.00433 0.00575 -3.01350 D2 1.10627 -0.00266 -0.00128 -0.02030 -0.02143 1.08484 D3 -0.96980 0.00392 0.00153 0.01534 0.01615 -0.95365 D4 0.75915 -0.00934 -0.01060 -0.13784 -0.14893 0.61022 D5 -1.39852 -0.01404 -0.01360 -0.16247 -0.17611 -1.57463 D6 2.80860 -0.00747 -0.01079 -0.12683 -0.13853 2.67007 D7 0.02591 -0.00034 0.00017 -0.00664 -0.00661 0.01930 D8 -2.47393 -0.00912 -0.01178 -0.13449 -0.14869 -2.62262 D9 2.52150 0.01011 0.01240 0.13069 0.14474 2.66624 D10 0.02166 0.00133 0.00045 0.00284 0.00266 0.02432 D11 -1.16148 0.00202 0.00173 0.01823 0.01942 -1.14206 D12 2.92987 0.00203 0.00037 0.02132 0.02122 2.95110 D13 0.85158 0.00252 0.00098 0.02801 0.02862 0.88021 D14 3.06849 -0.00023 0.00157 -0.00371 -0.00240 3.06609 D15 0.87666 -0.00021 0.00020 -0.00062 -0.00060 0.87606 D16 -1.20164 0.00028 0.00081 0.00607 0.00680 -1.19483 D17 0.83451 0.00069 0.00210 0.01705 0.01973 0.85424 D18 -1.35733 0.00070 0.00074 0.02014 0.02154 -1.33579 D19 2.84756 0.00119 0.00135 0.02683 0.02894 2.87650 D20 -1.24651 0.01494 0.00891 0.12402 0.13345 -1.11306 D21 2.90757 0.00846 0.00949 0.08807 0.09642 3.00399 D22 1.04109 -0.00318 -0.00280 -0.02764 -0.02975 1.01134 D23 0.80146 0.01449 0.00837 0.13451 0.14317 0.94463 D24 -1.32764 0.00801 0.00895 0.09856 0.10615 -1.22150 D25 3.08906 -0.00363 -0.00333 -0.01715 -0.02003 3.06904 D26 3.10808 0.01452 0.00980 0.12169 0.13156 -3.04354 D27 0.97898 0.00804 0.01038 0.08573 0.09453 1.07351 D28 -0.88750 -0.00360 -0.00191 -0.02998 -0.03164 -0.91914 D29 3.10050 0.00171 0.00067 0.01069 0.01109 3.11158 D30 -0.70063 0.01243 0.01280 0.15506 0.16760 -0.53303 D31 -1.01818 0.00219 0.00054 0.01411 0.01437 -1.00381 D32 1.46389 0.01292 0.01267 0.15848 0.17088 1.63476 D33 0.92412 0.00104 0.00073 0.01092 0.01172 0.93584 D34 -2.87700 0.01176 0.01287 0.15529 0.16823 -2.70877 D35 2.89942 0.00072 0.00107 0.00452 0.00585 2.90527 D36 -1.32232 -0.00091 -0.00026 -0.00647 -0.00634 -1.32866 D37 0.84869 -0.00047 0.00050 -0.00644 -0.00566 0.84303 D38 -1.23365 0.00223 0.00145 0.01841 0.01973 -1.21393 D39 0.82779 0.00060 0.00012 0.00743 0.00754 0.83532 D40 2.99880 0.00104 0.00088 0.00746 0.00822 3.00702 D41 0.78867 0.00047 -0.00029 0.01434 0.01385 0.80253 D42 2.85011 -0.00116 -0.00161 0.00335 0.00166 2.85178 D43 -1.26206 -0.00072 -0.00085 0.00338 0.00235 -1.25971 D44 1.22121 0.00547 0.00739 0.04850 0.05610 1.27731 D45 -0.78846 -0.00292 -0.00041 -0.02171 -0.02221 -0.81067 D46 -3.00804 0.00407 0.00214 0.03106 0.03096 -2.97708 D47 -0.99433 0.00476 0.00587 0.04583 0.05239 -0.94194 D48 -3.00400 -0.00363 -0.00193 -0.02438 -0.02593 -3.02992 D49 1.05961 0.00336 0.00062 0.02838 0.02724 1.08685 D50 -3.08805 0.00725 0.00589 0.05727 0.06396 -3.02409 D51 1.18547 -0.00114 -0.00190 -0.01294 -0.01436 1.17111 D52 -1.03411 0.00585 0.00064 0.03982 0.03881 -0.99530 D53 0.22328 -0.00157 -0.00203 -0.01304 -0.01490 0.20838 D54 2.44500 -0.00235 -0.00183 -0.02415 -0.02587 2.41913 D55 -1.75500 -0.00327 -0.00282 -0.03562 -0.03835 -1.79336 D56 -1.82024 -0.00195 -0.00327 -0.02195 -0.02509 -1.84533 D57 0.40148 -0.00272 -0.00306 -0.03306 -0.03606 0.36542 D58 2.48467 -0.00364 -0.00406 -0.04453 -0.04854 2.43612 D59 2.40938 -0.00211 -0.00255 -0.02418 -0.02668 2.38270 D60 -1.65208 -0.00289 -0.00234 -0.03529 -0.03765 -1.68973 D61 0.43110 -0.00381 -0.00333 -0.04676 -0.05014 0.38097 D62 2.73907 -0.00257 0.00175 0.01870 0.01858 2.75765 D63 -0.27735 0.00342 0.00087 0.03667 0.03586 -0.24148 D64 2.66819 -0.01097 -0.00496 -0.11033 -0.11258 2.55561 D65 -1.28518 -0.01503 -0.01179 -0.15536 -0.16695 -1.45213 D66 0.34656 -0.00197 0.00434 -0.00854 -0.00705 0.33951 D67 -0.27572 -0.00798 -0.00557 -0.09987 -0.10318 -0.37890 D68 2.05410 -0.01205 -0.01240 -0.14490 -0.15755 1.89654 D69 -2.59735 0.00101 0.00374 0.00192 0.00235 -2.59500 D70 2.76100 0.01484 0.00997 0.12856 0.12766 2.88866 D71 0.10948 -0.00584 -0.00498 -0.06943 -0.07197 0.03751 D72 -1.96079 0.00019 0.00382 0.01952 0.02582 -1.93497 D73 0.09525 0.00599 0.00753 0.07090 0.07804 0.17329 D74 2.32148 -0.00158 0.00186 0.00323 0.00473 2.32621 D75 1.68329 -0.00801 -0.01018 -0.13281 -0.14497 1.53832 D76 -2.54386 -0.00221 -0.00647 -0.08144 -0.09275 -2.63661 D77 -0.31763 -0.00978 -0.01214 -0.14910 -0.16606 -0.48369 D78 -0.18896 0.00311 0.00224 0.03325 0.03576 -0.15320 D79 -2.59307 0.00729 0.00606 0.06727 0.07171 -2.52137 D80 1.71032 0.00812 0.01282 0.08928 0.10099 1.81131 D81 2.14062 -0.00541 -0.00920 -0.06703 -0.07385 2.06677 D82 -0.26349 -0.00124 -0.00538 -0.03301 -0.03791 -0.30140 D83 -2.24329 -0.00040 0.00138 -0.01100 -0.00862 -2.25191 D84 -2.39215 0.00706 0.00423 0.05586 0.05730 -2.33486 D85 1.48692 0.01123 0.00805 0.08988 0.09324 1.58016 D86 -0.49288 0.01206 0.01482 0.11189 0.12253 -0.37035 Item Value Threshold Converged? Maximum Force 0.060808 0.000450 NO RMS Force 0.008812 0.000300 NO Maximum Displacement 0.414368 0.001800 NO RMS Displacement 0.081112 0.001200 NO Predicted change in Energy=-5.319950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866733 0.403014 -0.488666 2 6 0 -0.401134 0.441650 -0.082172 3 6 0 -1.445811 2.757993 -0.623030 4 6 0 -2.397536 1.619086 -0.753385 5 1 0 -2.496153 -0.422630 -0.118164 6 1 0 -3.473585 1.784104 -0.570855 7 1 0 -1.909596 3.743380 -0.878447 8 1 0 -0.015869 -0.611541 -0.015409 9 6 0 -0.908597 2.691900 0.841460 10 1 0 -0.014201 3.369533 0.900467 11 1 0 -1.664924 3.069806 1.566822 12 6 0 -0.455923 1.269597 1.208374 13 1 0 0.492042 1.268245 1.791209 14 1 0 -1.255292 0.801906 1.851673 15 6 0 0.349085 0.495261 -2.514275 16 6 0 0.037632 2.742367 -2.886920 17 8 0 0.351014 1.510196 -3.488658 18 8 0 0.263958 3.747224 -3.537951 19 8 0 0.185633 -0.602857 -3.009164 20 6 0 0.351693 1.170184 -1.157137 21 1 0 1.474388 1.421109 -0.947994 22 6 0 -0.146251 2.619342 -1.433721 23 1 0 0.459132 3.480797 -1.038641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521418 0.000000 3 C 2.396071 2.597946 0.000000 4 C 1.353019 2.412987 1.489927 0.000000 5 H 1.102329 2.266579 3.387399 2.140522 0.000000 6 H 2.120410 3.388355 2.250123 1.103825 2.455601 7 H 3.363304 3.716307 1.118625 2.183198 4.275245 8 H 2.163098 1.123431 3.710485 3.345541 2.489589 9 C 2.815361 2.484801 1.561313 2.431337 3.625121 10 H 3.763217 3.112522 2.178195 3.388153 4.645233 11 H 3.373060 3.350157 2.222767 2.832785 3.965756 12 C 2.370927 1.534277 2.559148 2.782175 2.964097 13 H 3.392679 2.233960 3.435574 3.866226 3.928622 14 H 2.451563 2.144558 3.160179 2.959533 2.630491 15 C 3.003573 2.545747 3.452305 3.450746 3.831351 16 C 3.853674 3.654097 2.706666 3.426920 4.909509 17 O 3.891556 3.648515 3.605190 3.879189 4.816887 18 O 5.002172 4.828206 3.521171 4.400719 6.058121 19 O 3.402484 3.162684 4.432895 4.086360 3.947447 20 C 2.440659 1.501020 2.457118 2.814745 3.424434 21 H 3.522867 2.286169 3.228068 3.881864 4.455691 22 C 2.960625 2.575654 1.537953 2.555710 4.062797 23 H 3.896777 3.300198 2.079419 3.421680 4.981739 6 7 8 9 10 6 H 0.000000 7 H 2.525755 0.000000 8 H 4.243045 4.826632 0.000000 9 C 3.065598 2.250709 3.527592 0.000000 10 H 4.079916 2.626180 4.085067 1.123661 0.000000 11 H 3.081225 2.548119 4.333030 1.113999 1.805201 12 C 3.540714 3.547899 2.286913 1.537037 2.167869 13 H 4.644529 4.361333 2.656206 2.211471 2.337758 14 H 3.428437 4.066196 2.649527 2.170900 3.006295 15 C 4.477812 4.281103 2.757270 4.203325 4.478155 16 C 4.314055 2.971142 4.415556 3.846910 3.839313 17 O 4.818315 4.112258 4.086543 4.661863 4.780683 18 O 5.160109 3.434721 5.611188 4.654872 4.463135 19 O 5.003280 5.274440 3.000541 5.184599 5.577188 20 C 3.918338 3.436922 2.147834 2.810398 3.033933 21 H 4.975584 4.104769 2.687424 3.239702 3.070677 22 C 3.537416 2.163603 3.530894 2.400601 2.455333 23 H 4.308579 2.388615 4.244980 2.455162 1.999141 11 12 13 14 15 11 H 0.000000 12 C 2.197935 0.000000 13 H 2.819303 1.112806 0.000000 14 H 2.322134 1.127635 1.809504 0.000000 15 C 5.228754 3.886611 4.376657 4.661498 0.000000 16 C 4.779302 4.379963 4.925892 5.281222 2.298989 17 O 5.661649 4.771912 5.287288 5.621479 1.406953 18 O 5.498926 5.402264 5.881947 6.327011 3.410340 19 O 6.152452 4.658895 5.161248 5.260928 1.215523 20 C 3.885262 2.501553 2.953313 3.430885 1.515701 21 H 4.347157 2.898099 2.914035 3.958876 2.139331 22 C 3.393014 2.983014 3.554301 3.914954 2.434065 23 H 3.386586 3.282652 3.592286 4.297630 3.332121 16 17 18 19 20 16 C 0.000000 17 O 1.406607 0.000000 18 O 1.218524 2.239264 0.000000 19 O 3.350728 2.173076 4.382803 0.000000 20 C 2.358504 2.356183 3.509573 2.569291 0.000000 21 H 2.751259 2.779367 3.685624 3.163187 1.169251 22 C 1.469944 2.387517 2.422431 3.602046 1.557082 23 H 2.034472 3.146035 2.521037 4.542466 2.316142 21 22 23 21 H 0.000000 22 C 2.073201 0.000000 23 H 2.298102 1.124581 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386629 1.059988 1.060182 2 6 0 -1.223100 1.119954 -0.451233 3 6 0 -0.933647 -1.244502 0.585535 4 6 0 -1.246025 -0.180839 1.580987 5 1 0 -2.022099 1.813845 1.553136 6 1 0 -1.797837 -0.440267 2.501112 7 1 0 -0.794126 -2.250709 1.053940 8 1 0 -1.221486 2.196327 -0.772972 9 6 0 -2.099551 -1.205142 -0.452162 10 1 0 -1.776115 -1.810760 -1.341673 11 1 0 -3.021745 -1.676641 -0.041992 12 6 0 -2.378820 0.229881 -0.926718 13 1 0 -2.571662 0.279690 -2.021554 14 1 0 -3.303170 0.600728 -0.397937 15 6 0 1.311473 1.242451 -0.246878 16 6 0 1.708793 -1.002154 0.051847 17 8 0 2.290749 0.278416 0.055071 18 8 0 2.469781 -1.953495 0.026379 19 8 0 1.629326 2.346164 0.150971 20 6 0 0.103750 0.506180 -0.791543 21 1 0 0.340184 0.336614 -1.924016 22 6 0 0.284629 -0.963510 -0.310092 23 1 0 0.203967 -1.791342 -1.066973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3366541 0.8366591 0.6364701 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 471.2226443537 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= 0.999906 0.003310 -0.012456 -0.004622 Ang= 1.57 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) = -0.106851920933 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9977 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 -0.006918021 0.010593584 0.020451017 2 6 -0.015490621 -0.010993387 -0.014920209 3 6 0.001873551 0.007735636 -0.007139526 4 6 0.000555619 -0.010522326 0.023542674 5 1 0.006153566 -0.005783877 -0.015477695 6 1 0.001538388 0.004567324 -0.018899239 7 1 -0.002593319 -0.000529231 0.004745998 8 1 0.002689368 0.005145361 0.009183659 9 6 0.005941780 0.001919101 0.001689956 10 1 -0.002354311 0.001732028 0.004362017 11 1 -0.002780512 -0.001364651 -0.001522840 12 6 -0.009147083 0.003485626 -0.002940000 13 1 0.002294203 0.000464925 -0.004024556 14 1 0.004583083 0.000659924 0.002794553 15 6 -0.021284200 0.020119626 -0.004372347 16 6 0.010825439 -0.006803368 -0.021943694 17 8 -0.005211168 0.018122671 -0.003919332 18 8 -0.007441442 0.004328797 -0.016410366 19 8 0.009767202 -0.014242899 0.009636622 20 6 0.054548435 0.014237343 -0.004471617 21 1 -0.017842082 -0.021093978 0.007363396 22 6 -0.023668789 -0.016973671 0.028096724 23 1 0.013960915 -0.004804556 0.004174803 ------------------------------------------------------------------- Cartesian Forces: Max 0.054548435 RMS 0.012928605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036001769 RMS 0.005560853 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.78D-02 DEPred=-5.32D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-01 DXNew= 2.4000D+00 2.5044D+00 Trust test= 8.99D-01 RLast= 8.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00313 0.00535 0.00595 0.00808 Eigenvalues --- 0.01165 0.01186 0.01776 0.02037 0.02394 Eigenvalues --- 0.02828 0.03638 0.03809 0.03957 0.04455 Eigenvalues --- 0.04510 0.04788 0.04972 0.05092 0.05506 Eigenvalues --- 0.05655 0.06168 0.07369 0.07498 0.07843 Eigenvalues --- 0.08006 0.08195 0.08468 0.08788 0.09049 Eigenvalues --- 0.10434 0.12497 0.12620 0.14313 0.14604 Eigenvalues --- 0.16358 0.17955 0.21127 0.22091 0.23353 Eigenvalues --- 0.23863 0.24767 0.25423 0.25628 0.26793 Eigenvalues --- 0.27438 0.29482 0.29867 0.30485 0.34925 Eigenvalues --- 0.37209 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37528 0.42265 Eigenvalues --- 0.59112 0.93506 1.06673 RFO step: Lambda=-4.46218110D-02 EMin= 2.47563354D-03 Quartic linear search produced a step of 0.49234. Iteration 1 RMS(Cart)= 0.09069979 RMS(Int)= 0.00799250 Iteration 2 RMS(Cart)= 0.00745381 RMS(Int)= 0.00277552 Iteration 3 RMS(Cart)= 0.00006846 RMS(Int)= 0.00277486 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00277486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87506 -0.00167 0.00526 -0.00926 -0.00388 2.87118 R2 2.55683 -0.00365 -0.00147 -0.00811 -0.00868 2.54816 R3 2.08310 -0.00438 -0.00760 -0.01387 -0.02147 2.06163 R4 2.12298 -0.00336 -0.00653 -0.01198 -0.01850 2.10447 R5 2.89936 0.00187 0.00217 0.00947 0.01151 2.91088 R6 2.83652 0.00549 -0.00177 0.02449 0.02428 2.86079 R7 2.81555 0.00076 0.00930 0.00649 0.01642 2.83197 R8 2.11390 -0.00047 -0.00543 -0.00352 -0.00895 2.10495 R9 2.95045 0.00210 -0.01385 0.00122 -0.01362 2.93684 R10 2.90631 0.00146 -0.02530 0.00874 -0.01756 2.88876 R11 2.08593 -0.00394 -0.00686 -0.01269 -0.01955 2.06638 R12 2.12341 -0.00060 -0.00478 -0.00411 -0.00890 2.11451 R13 2.10515 0.00043 -0.00379 -0.00081 -0.00459 2.10056 R14 2.90458 0.00052 -0.00763 -0.00247 -0.01171 2.89287 R15 2.10290 -0.00015 -0.00505 -0.00244 -0.00750 2.09540 R16 2.13092 -0.00193 -0.00442 -0.00811 -0.01253 2.11839 R17 2.65876 0.01053 -0.00767 0.11334 0.10490 2.76366 R18 2.29701 0.00763 -0.00947 0.03326 0.02378 2.32079 R19 2.86426 -0.00478 0.04361 0.00416 0.04808 2.91234 R20 2.65810 -0.01025 0.00704 -0.01252 -0.00602 2.65208 R21 2.30268 0.01096 -0.03043 0.02377 -0.00666 2.29602 R22 2.77779 0.03600 -0.09471 0.30595 0.21163 2.98943 R23 2.20956 -0.02034 -0.02123 -0.06107 -0.08230 2.12727 R24 2.94246 -0.00596 0.00810 -0.00496 0.00429 2.94675 R25 2.12515 0.00530 0.00197 0.01229 0.01426 2.13941 A1 1.99037 0.00061 -0.00297 -0.00178 -0.00599 1.98438 A2 2.07061 0.00023 0.01721 0.01592 0.02291 2.09352 A3 2.11174 0.00265 0.02572 0.03615 0.05181 2.16355 A4 1.89909 0.00135 0.00135 0.01895 0.01965 1.91874 A5 1.77628 -0.00022 0.00762 0.00275 0.01070 1.78698 A6 1.87982 -0.00006 0.00396 0.00199 0.00733 1.88715 A7 2.05800 -0.00090 0.00739 -0.02355 -0.01694 2.04106 A8 1.90242 -0.00050 0.00188 -0.00430 -0.00396 1.89846 A9 1.93733 0.00048 -0.02106 0.00731 -0.01302 1.92431 A10 1.96985 0.00019 0.00400 -0.00887 -0.00585 1.96399 A11 1.84366 0.00148 0.00620 0.01066 0.01805 1.86172 A12 2.00946 -0.00430 -0.00487 -0.03798 -0.04217 1.96728 A13 1.97590 -0.00164 -0.00410 -0.00694 -0.01160 1.96431 A14 1.88535 0.00206 0.00021 0.02039 0.02031 1.90566 A15 1.77203 0.00219 -0.00232 0.02466 0.02237 1.79439 A16 2.00349 0.00054 0.00411 0.00469 0.00780 2.01129 A17 2.07653 0.00490 0.02656 0.04802 0.06543 2.14196 A18 2.08743 -0.00219 0.00955 0.00035 -0.00202 2.08541 A19 1.87298 0.00167 0.00160 0.01416 0.01624 1.88922 A20 1.94206 0.00049 -0.00770 0.00044 -0.00706 1.93499 A21 1.94380 -0.00338 0.00251 -0.02042 -0.01894 1.92486 A22 1.87720 -0.00112 -0.00220 -0.00599 -0.00838 1.86882 A23 1.88713 0.00086 0.00274 0.00830 0.01153 1.89866 A24 1.93738 0.00158 0.00319 0.00465 0.00786 1.94524 A25 1.88502 0.00235 0.00545 0.02096 0.02636 1.91137 A26 1.99267 -0.00176 -0.00741 -0.01650 -0.02398 1.96869 A27 1.85601 0.00002 0.00835 0.00168 0.00989 1.86590 A28 1.95739 -0.00071 0.00010 -0.00753 -0.00706 1.95033 A29 1.88725 0.00013 -0.00183 0.00441 0.00191 1.88917 A30 1.88030 0.00006 -0.00406 -0.00187 -0.00587 1.87443 A31 1.94971 0.01037 0.01416 0.03661 0.05063 2.00035 A32 1.87431 0.00815 0.01264 0.05316 0.06661 1.94092 A33 2.44504 -0.01870 -0.02788 -0.08253 -0.11125 2.33379 A34 2.04030 -0.00852 -0.02600 -0.00889 -0.04434 1.99596 A35 1.95787 -0.00546 0.00778 -0.03273 -0.02976 1.92811 A36 2.24011 0.01571 0.05360 0.05910 0.10639 2.34650 A37 1.91276 -0.00146 -0.01110 -0.01644 -0.02555 1.88721 A38 2.00893 -0.00272 -0.00591 -0.03724 -0.04993 1.95900 A39 2.04613 -0.00290 -0.04542 -0.02420 -0.07007 1.97606 A40 2.00263 -0.00325 -0.00123 -0.03269 -0.03697 1.96566 A41 1.83110 0.00444 0.04490 0.03185 0.07972 1.91082 A42 1.82846 -0.00113 -0.05104 0.01095 -0.04413 1.78433 A43 1.71035 0.00740 0.07035 0.07223 0.14550 1.85585 A44 2.23862 -0.00580 -0.03725 -0.05025 -0.08988 2.14874 A45 1.83433 0.00412 0.00557 0.02956 0.03586 1.87019 A46 1.77280 0.00220 0.03836 0.02791 0.06918 1.84197 A47 1.78595 0.00012 0.03977 -0.01188 0.03219 1.81813 A48 1.78837 0.00386 -0.02012 0.04478 0.02697 1.81534 A49 2.06960 -0.00622 -0.04097 -0.05439 -0.09639 1.97321 D1 -3.01350 -0.00079 0.00283 -0.02489 -0.02229 -3.03579 D2 1.08484 -0.00028 -0.01055 -0.00835 -0.01857 1.06627 D3 -0.95365 -0.00069 0.00795 -0.01861 -0.01188 -0.96554 D4 0.61022 -0.00860 -0.07332 -0.13657 -0.21008 0.40014 D5 -1.57463 -0.00809 -0.08671 -0.12003 -0.20637 -1.78099 D6 2.67007 -0.00850 -0.06820 -0.13028 -0.19968 2.47039 D7 0.01930 -0.00164 -0.00325 -0.01234 -0.01580 0.00350 D8 -2.62262 -0.00742 -0.07321 -0.11753 -0.19704 -2.81966 D9 2.66624 0.00563 0.07126 0.09574 0.17095 2.83719 D10 0.02432 -0.00016 0.00131 -0.00945 -0.01029 0.01402 D11 -1.14206 0.00062 0.00956 0.01087 0.01970 -1.12236 D12 2.95110 0.00097 0.01045 0.01620 0.02593 2.97702 D13 0.88021 0.00191 0.01409 0.02695 0.04041 0.92061 D14 3.06609 -0.00043 -0.00118 -0.00231 -0.00338 3.06270 D15 0.87606 -0.00007 -0.00029 0.00303 0.00284 0.87890 D16 -1.19483 0.00087 0.00335 0.01378 0.01732 -1.17751 D17 0.85424 0.00063 0.00971 0.01750 0.02826 0.88250 D18 -1.33579 0.00098 0.01060 0.02284 0.03448 -1.30131 D19 2.87650 0.00192 0.01425 0.03359 0.04897 2.92547 D20 -1.11306 0.00571 0.06570 0.04362 0.10973 -1.00333 D21 3.00399 0.00448 0.04747 0.05454 0.10157 3.10557 D22 1.01134 -0.00083 -0.01465 0.00047 -0.01211 0.99923 D23 0.94463 0.00700 0.07049 0.06492 0.13514 1.07978 D24 -1.22150 0.00577 0.05226 0.07585 0.12698 -1.09451 D25 3.06904 0.00046 -0.00986 0.02178 0.01330 3.08234 D26 -3.04354 0.00577 0.06477 0.03578 0.09967 -2.94388 D27 1.07351 0.00454 0.04654 0.04671 0.09151 1.16502 D28 -0.91914 -0.00077 -0.01558 -0.00736 -0.02217 -0.94132 D29 3.11158 0.00074 0.00546 0.00641 0.01215 3.12374 D30 -0.53303 0.00875 0.08251 0.12697 0.20779 -0.32524 D31 -1.00381 -0.00016 0.00708 -0.00037 0.00654 -0.99727 D32 1.63476 0.00785 0.08413 0.12019 0.20218 1.83694 D33 0.93584 0.00132 0.00577 0.01758 0.02347 0.95931 D34 -2.70877 0.00933 0.08283 0.13813 0.21911 -2.48967 D35 2.90527 -0.00018 0.00288 0.01220 0.01570 2.92097 D36 -1.32866 -0.00027 -0.00312 0.01371 0.01134 -1.31732 D37 0.84303 -0.00034 -0.00279 0.00499 0.00268 0.84571 D38 -1.21393 0.00007 0.00971 0.00424 0.01371 -1.20022 D39 0.83532 -0.00001 0.00371 0.00575 0.00934 0.84467 D40 3.00702 -0.00009 0.00405 -0.00297 0.00068 3.00770 D41 0.80253 0.00304 0.00682 0.03923 0.04529 0.84782 D42 2.85178 0.00295 0.00082 0.04075 0.04093 2.89271 D43 -1.25971 0.00288 0.00116 0.03202 0.03227 -1.22745 D44 1.27731 -0.00137 0.02762 -0.04616 -0.01871 1.25860 D45 -0.81067 -0.00152 -0.01093 -0.02176 -0.03349 -0.84416 D46 -2.97708 0.00267 0.01524 0.01356 0.02550 -2.95158 D47 -0.94194 -0.00006 0.02579 -0.02228 0.00428 -0.93766 D48 -3.02992 -0.00021 -0.01276 0.00212 -0.01050 -3.04042 D49 1.08685 0.00397 0.01341 0.03744 0.04850 1.13535 D50 -3.02409 -0.00014 0.03149 -0.03494 -0.00274 -3.02684 D51 1.17111 -0.00029 -0.00707 -0.01055 -0.01752 1.15359 D52 -0.99530 0.00390 0.01911 0.02477 0.04147 -0.95383 D53 0.20838 -0.00072 -0.00734 -0.01548 -0.02246 0.18592 D54 2.41913 -0.00174 -0.01274 -0.02641 -0.03884 2.38029 D55 -1.79336 -0.00200 -0.01888 -0.03037 -0.04900 -1.84236 D56 -1.84533 -0.00134 -0.01235 -0.02607 -0.03825 -1.88358 D57 0.36542 -0.00235 -0.01775 -0.03701 -0.05463 0.31080 D58 2.43612 -0.00262 -0.02390 -0.04096 -0.06479 2.37133 D59 2.38270 -0.00140 -0.01314 -0.02649 -0.03969 2.34302 D60 -1.68973 -0.00241 -0.01854 -0.03743 -0.05606 -1.74580 D61 0.38097 -0.00268 -0.02469 -0.04138 -0.06623 0.31474 D62 2.75765 -0.00162 0.00915 0.02848 0.04177 2.79941 D63 -0.24148 0.00140 0.01766 0.00159 0.01687 -0.22462 D64 2.55561 -0.00678 -0.05543 -0.05592 -0.10612 2.44949 D65 -1.45213 -0.00894 -0.08220 -0.08925 -0.17164 -1.62377 D66 0.33951 0.00019 -0.00347 0.00335 -0.00060 0.33891 D67 -0.37890 -0.00793 -0.05080 -0.11911 -0.16512 -0.54403 D68 1.89654 -0.01009 -0.07757 -0.15244 -0.23064 1.66590 D69 -2.59500 -0.00096 0.00116 -0.05984 -0.05960 -2.65460 D70 2.88866 0.00600 0.06285 0.06647 0.11502 3.00368 D71 0.03751 -0.00237 -0.03543 0.00084 -0.03041 0.00709 D72 -1.93497 -0.00068 0.01271 -0.00363 0.01005 -1.92491 D73 0.17329 0.00129 0.03842 -0.00918 0.02869 0.20198 D74 2.32621 -0.00395 0.00233 -0.05575 -0.05355 2.27266 D75 1.53832 -0.00455 -0.07138 -0.06160 -0.13620 1.40212 D76 -2.63661 -0.00259 -0.04566 -0.06715 -0.11756 -2.75417 D77 -0.48369 -0.00783 -0.08176 -0.11372 -0.19980 -0.68348 D78 -0.15320 0.00249 0.01761 0.02375 0.04114 -0.11206 D79 -2.52137 0.00691 0.03530 0.07347 0.10750 -2.41386 D80 1.81131 0.00491 0.04972 0.05122 0.09864 1.90995 D81 2.06677 -0.00412 -0.03636 -0.03818 -0.07287 1.99390 D82 -0.30140 0.00030 -0.01866 0.01154 -0.00650 -0.30791 D83 -2.25191 -0.00170 -0.00424 -0.01071 -0.01536 -2.26728 D84 -2.33486 0.00271 0.02821 0.02138 0.04888 -2.28598 D85 1.58016 0.00712 0.04591 0.07109 0.11524 1.69540 D86 -0.37035 0.00512 0.06033 0.04884 0.10638 -0.26397 Item Value Threshold Converged? Maximum Force 0.036002 0.000450 NO RMS Force 0.005561 0.000300 NO Maximum Displacement 0.475552 0.001800 NO RMS Displacement 0.091696 0.001200 NO Predicted change in Energy=-4.107663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832289 0.414339 -0.511704 2 6 0 -0.382293 0.446756 -0.059017 3 6 0 -1.400481 2.780005 -0.578932 4 6 0 -2.345259 1.633319 -0.774762 5 1 0 -2.437071 -0.477027 -0.338749 6 1 0 -3.420872 1.824303 -0.822506 7 1 0 -1.864355 3.762137 -0.825886 8 1 0 0.009556 -0.591453 0.034626 9 6 0 -0.909337 2.706428 0.893689 10 1 0 -0.036838 3.397785 1.006931 11 1 0 -1.698454 3.059602 1.592366 12 6 0 -0.457868 1.283369 1.232147 13 1 0 0.492539 1.278803 1.803313 14 1 0 -1.241040 0.811723 1.880870 15 6 0 0.298506 0.524331 -2.501078 16 6 0 -0.035064 2.776838 -2.948985 17 8 0 0.206844 1.534263 -3.554851 18 8 0 0.018004 3.723587 -3.708642 19 8 0 0.130731 -0.630586 -2.883530 20 6 0 0.423356 1.178525 -1.111268 21 1 0 1.511380 1.284908 -0.842773 22 6 0 -0.105980 2.621136 -1.376328 23 1 0 0.589256 3.426575 -0.989513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519364 0.000000 3 C 2.405692 2.598283 0.000000 4 C 1.348426 2.402803 1.498614 0.000000 5 H 1.090966 2.270185 3.426436 2.156872 0.000000 6 H 2.146670 3.422501 2.248260 1.093479 2.549118 7 H 3.362662 3.711651 1.113889 2.183060 4.305324 8 H 2.168521 1.113638 3.705588 3.339142 2.477596 9 C 2.842647 2.508295 1.554107 2.448911 3.739954 10 H 3.798796 3.156605 2.180857 3.408310 4.752488 11 H 3.382668 3.359511 2.209411 2.838298 4.096645 12 C 2.384378 1.540369 2.531491 2.777120 3.079602 13 H 3.392849 2.219438 3.392967 3.850357 4.031622 14 H 2.496377 2.152628 3.154391 2.991103 2.831620 15 C 2.917190 2.536370 3.416031 3.346569 3.627915 16 C 3.840802 3.728508 2.735237 3.372222 4.813586 17 O 3.830540 3.708181 3.604366 3.775174 4.623730 18 O 4.959347 4.921141 3.563359 4.308351 5.918507 19 O 3.251288 3.066225 4.391801 3.962663 3.618439 20 C 2.455889 1.513866 2.484854 2.825828 3.394065 21 H 3.470968 2.214220 3.283879 3.872942 4.353012 22 C 2.932179 2.557262 1.528663 2.520325 4.013623 23 H 3.894323 3.269412 2.132061 3.445760 4.981993 6 7 8 9 10 6 H 0.000000 7 H 2.485550 0.000000 8 H 4.282333 4.817236 0.000000 9 C 3.167219 2.232380 3.529642 0.000000 10 H 4.156245 2.613769 4.106282 1.118952 0.000000 11 H 3.213144 2.523691 4.321349 1.111569 1.793898 12 C 3.646039 3.515395 2.273213 1.530842 2.167659 13 H 4.744184 4.316779 2.619042 2.197905 2.324769 14 H 3.617350 4.052159 2.634674 2.162050 2.983553 15 C 4.282675 4.238824 2.785365 4.212467 4.547012 16 C 4.110101 2.970635 4.499923 3.941504 4.004353 17 O 4.550840 4.086629 4.176354 4.733850 4.933756 18 O 4.874723 3.443116 5.712415 4.803751 4.727133 19 O 4.784159 5.245025 2.920933 5.146338 5.602815 20 C 3.908772 3.462675 2.148749 2.851388 3.102202 21 H 4.961699 4.187187 2.558522 3.300893 3.206654 22 C 3.454007 2.167199 3.510679 2.409489 2.507566 23 H 4.321607 2.481851 4.186820 2.512139 2.092513 11 12 13 14 15 11 H 0.000000 12 C 2.196319 0.000000 13 H 2.831289 1.108839 0.000000 14 H 2.312017 1.121004 1.797074 0.000000 15 C 5.212651 3.883968 4.374318 4.653415 0.000000 16 C 4.844655 4.459941 5.010669 5.351967 2.320706 17 O 5.696547 4.839435 5.371852 5.671462 1.462464 18 O 5.611398 5.531050 6.048454 6.427036 3.431054 19 O 6.082520 4.576950 5.073772 5.163479 1.228109 20 C 3.917928 2.505821 2.917126 3.443493 1.541146 21 H 4.402553 2.860635 2.835462 3.901019 2.190780 22 C 3.397259 2.952556 3.502885 3.895083 2.413558 23 H 3.469061 3.259689 3.524508 4.292614 3.285176 16 17 18 19 20 16 C 0.000000 17 O 1.403419 0.000000 18 O 1.215001 2.202828 0.000000 19 O 3.412083 2.267826 4.433096 0.000000 20 C 2.478297 2.478815 3.658962 2.549397 0.000000 21 H 3.008899 3.019827 4.048522 3.120897 1.125701 22 C 1.581936 2.454610 2.582723 3.591850 1.559352 23 H 2.156725 3.210614 2.794317 4.500900 2.257449 21 22 23 21 H 0.000000 22 C 2.164726 0.000000 23 H 2.336361 1.132127 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302245 0.985476 1.134382 2 6 0 -1.285154 1.107454 -0.379981 3 6 0 -0.882214 -1.299779 0.511052 4 6 0 -1.094054 -0.270297 1.579291 5 1 0 -1.735416 1.782718 1.740166 6 1 0 -1.359259 -0.590745 2.590565 7 1 0 -0.696755 -2.315795 0.928263 8 1 0 -1.352677 2.179073 -0.675387 9 6 0 -2.134427 -1.252521 -0.408176 10 1 0 -1.909614 -1.835167 -1.336634 11 1 0 -3.003939 -1.741913 0.081754 12 6 0 -2.452203 0.193265 -0.798299 13 1 0 -2.703483 0.282597 -1.874590 14 1 0 -3.350822 0.524498 -0.215702 15 6 0 1.243935 1.259528 -0.262709 16 6 0 1.780114 -0.986624 -0.032514 17 8 0 2.310161 0.309969 0.053990 18 8 0 2.605893 -1.872905 0.061422 19 8 0 1.445478 2.405045 0.131527 20 6 0 0.027337 0.545185 -0.882979 21 1 0 0.115391 0.559638 -2.005138 22 6 0 0.253642 -0.934003 -0.444380 23 1 0 0.175929 -1.667876 -1.302927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3284789 0.8312642 0.6331702 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 469.5856824449 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= 0.999647 -0.011233 -0.017728 -0.016266 Ang= -3.04 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) = -0.130422324802 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9972 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 -0.000371348 0.010682315 0.010773975 2 6 -0.017107102 0.000384237 -0.009364305 3 6 0.001828230 0.000103465 -0.006196519 4 6 0.001398820 -0.003624614 0.014931606 5 1 0.002648473 -0.005605515 -0.008778668 6 1 -0.000557483 0.002440764 -0.011282985 7 1 -0.002960253 0.002030613 0.002484965 8 1 0.002823561 -0.000596925 0.008506763 9 6 0.003909212 -0.000904428 -0.003455505 10 1 0.000278531 0.002791386 0.002211016 11 1 -0.004134262 -0.001279091 0.000371173 12 6 -0.004761599 -0.000647240 -0.003776399 13 1 0.005387165 0.000558885 -0.001422971 14 1 0.001058055 -0.001648860 0.003272011 15 6 -0.013738428 0.011415941 -0.020697336 16 6 0.002661233 -0.033681172 0.035678633 17 8 -0.001322476 -0.021915359 0.049734797 18 8 -0.006339154 0.010276161 0.001904569 19 8 0.011719341 0.028066004 0.007030303 20 6 0.009261814 0.014037916 -0.036888707 21 1 -0.002660808 -0.007723640 0.000940099 22 6 0.008967664 0.001081162 -0.031624150 23 1 0.002010814 -0.006242005 -0.004352365 ------------------------------------------------------------------- Cartesian Forces: Max 0.049734797 RMS 0.012897932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049874745 RMS 0.007118189 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 7 8 DE= -2.36D-02 DEPred=-4.11D-02 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-01 DXNew= 4.0363D+00 2.8456D+00 Trust test= 5.74D-01 RLast= 9.49D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00286 0.00401 0.00534 0.00751 Eigenvalues --- 0.01090 0.01192 0.01554 0.02025 0.02302 Eigenvalues --- 0.02774 0.03607 0.04004 0.04116 0.04491 Eigenvalues --- 0.04542 0.04748 0.05066 0.05091 0.05398 Eigenvalues --- 0.05707 0.06285 0.07294 0.07608 0.07891 Eigenvalues --- 0.08074 0.08290 0.08546 0.08968 0.10230 Eigenvalues --- 0.11303 0.12465 0.14155 0.15235 0.15953 Eigenvalues --- 0.17934 0.20042 0.22015 0.22216 0.23359 Eigenvalues --- 0.24747 0.24841 0.25307 0.26433 0.27057 Eigenvalues --- 0.29476 0.29611 0.29999 0.34560 0.35133 Eigenvalues --- 0.37184 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37276 0.39633 0.42203 Eigenvalues --- 0.57188 0.95542 1.07576 RFO step: Lambda=-3.29444539D-02 EMin= 2.41837961D-03 Quartic linear search produced a step of -0.04534. Iteration 1 RMS(Cart)= 0.05740972 RMS(Int)= 0.00482290 Iteration 2 RMS(Cart)= 0.00501138 RMS(Int)= 0.00053556 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00053509 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87118 -0.00378 0.00018 -0.01488 -0.01480 2.85638 R2 2.54816 -0.00396 0.00039 -0.01098 -0.01042 2.53774 R3 2.06163 0.00172 0.00097 -0.00487 -0.00390 2.05773 R4 2.10447 0.00227 0.00084 -0.00131 -0.00047 2.10400 R5 2.91088 -0.00185 -0.00052 0.00271 0.00204 2.91291 R6 2.86079 0.00615 -0.00110 0.02739 0.02609 2.88689 R7 2.83197 -0.00248 -0.00074 0.00032 -0.00019 2.83178 R8 2.10495 0.00247 0.00041 0.00377 0.00417 2.10912 R9 2.93684 -0.00110 0.00062 -0.00049 0.00010 2.93694 R10 2.88876 -0.00065 0.00080 0.00334 0.00439 2.89315 R11 2.06638 0.00147 0.00089 -0.00433 -0.00344 2.06293 R12 2.11451 0.00217 0.00040 0.00320 0.00360 2.11812 R13 2.10056 0.00276 0.00021 0.00580 0.00601 2.10657 R14 2.89287 0.00079 0.00053 -0.00015 0.00017 2.89304 R15 2.09540 0.00388 0.00034 0.00641 0.00675 2.10215 R16 2.11839 0.00185 0.00057 0.00044 0.00101 2.11940 R17 2.76366 -0.04987 -0.00476 -0.24665 -0.25115 2.51251 R18 2.32079 -0.03018 -0.00108 0.00082 -0.00026 2.32053 R19 2.91234 -0.02571 -0.00218 -0.06235 -0.06469 2.84766 R20 2.65208 -0.01352 0.00027 -0.02676 -0.02606 2.62602 R21 2.29602 0.00654 0.00030 0.02509 0.02540 2.32142 R22 2.98943 -0.04972 -0.00960 -0.10969 -0.11926 2.87016 R23 2.12727 -0.00308 0.00373 -0.03615 -0.03242 2.09485 R24 2.94675 -0.01691 -0.00019 -0.03545 -0.03607 2.91068 R25 2.13941 -0.00469 -0.00065 0.00207 0.00143 2.14084 A1 1.98438 0.00046 0.00027 -0.00204 -0.00210 1.98227 A2 2.09352 -0.00101 -0.00104 0.00496 0.00150 2.09502 A3 2.16355 0.00184 -0.00235 0.03043 0.02590 2.18945 A4 1.91874 0.00121 -0.00089 0.02221 0.02122 1.93995 A5 1.78698 0.00165 -0.00049 0.01166 0.01159 1.79857 A6 1.88715 -0.00110 -0.00033 -0.00166 -0.00207 1.88508 A7 2.04106 -0.00293 0.00077 -0.03344 -0.03274 2.00832 A8 1.89846 0.00073 0.00018 0.00174 0.00181 1.90027 A9 1.92431 0.00053 0.00059 0.00215 0.00247 1.92679 A10 1.96399 -0.00108 0.00027 -0.01161 -0.01159 1.95241 A11 1.86172 0.00221 -0.00082 0.01119 0.01064 1.87236 A12 1.96728 -0.00261 0.00191 -0.03114 -0.02881 1.93847 A13 1.96431 -0.00055 0.00053 -0.00536 -0.00504 1.95926 A14 1.90566 0.00250 -0.00092 0.02109 0.01986 1.92552 A15 1.79439 -0.00050 -0.00101 0.01726 0.01617 1.81056 A16 2.01129 -0.00076 -0.00035 0.00195 0.00140 2.01269 A17 2.14196 0.00315 -0.00297 0.03947 0.03415 2.17611 A18 2.08541 -0.00105 0.00009 -0.00557 -0.00837 2.07704 A19 1.88922 0.00050 -0.00074 0.01017 0.00948 1.89870 A20 1.93499 0.00038 0.00032 -0.00088 -0.00052 1.93447 A21 1.92486 -0.00198 0.00086 -0.01628 -0.01557 1.90929 A22 1.86882 -0.00022 0.00038 -0.00270 -0.00236 1.86646 A23 1.89866 0.00077 -0.00052 0.00900 0.00871 1.90738 A24 1.94524 0.00063 -0.00036 0.00173 0.00121 1.94644 A25 1.91137 -0.00056 -0.00120 0.01205 0.01064 1.92202 A26 1.96869 -0.00075 0.00109 -0.01588 -0.01471 1.95398 A27 1.86590 0.00010 -0.00045 0.00139 0.00086 1.86676 A28 1.95033 0.00020 0.00032 -0.00476 -0.00429 1.94604 A29 1.88917 0.00114 -0.00009 0.00900 0.00886 1.89803 A30 1.87443 -0.00003 0.00027 -0.00083 -0.00060 1.87383 A31 2.00035 -0.00024 -0.00230 0.01366 0.01111 2.01146 A32 1.94092 -0.00452 -0.00302 0.01743 0.01415 1.95507 A33 2.33379 0.00486 0.00504 -0.02550 -0.02079 2.31301 A34 1.99596 0.00899 0.00201 0.00694 0.00839 2.00435 A35 1.92811 0.00048 0.00135 -0.02049 -0.01914 1.90897 A36 2.34650 -0.00951 -0.00482 0.02320 0.01788 2.36437 A37 1.88721 0.00616 0.00116 0.03855 0.04058 1.92779 A38 1.95900 -0.00232 0.00226 -0.01699 -0.01492 1.94407 A39 1.97606 0.00121 0.00318 -0.02190 -0.01871 1.95735 A40 1.96566 -0.00265 0.00168 -0.02575 -0.02376 1.94190 A41 1.91082 -0.00004 -0.00361 0.01759 0.01397 1.92478 A42 1.78433 0.00244 0.00200 -0.00802 -0.00679 1.77755 A43 1.85585 0.00165 -0.00660 0.06109 0.05432 1.91018 A44 2.14874 -0.00414 0.00408 -0.05714 -0.05247 2.09627 A45 1.87019 0.00530 -0.00163 0.02851 0.02651 1.89670 A46 1.84197 0.00133 -0.00314 0.03786 0.03524 1.87721 A47 1.81813 -0.00415 -0.00146 -0.01380 -0.01582 1.80232 A48 1.81534 0.00264 -0.00122 0.03950 0.03857 1.85391 A49 1.97321 -0.00126 0.00437 -0.04197 -0.03794 1.93526 D1 -3.03579 -0.00126 0.00101 -0.02727 -0.02608 -3.06187 D2 1.06627 0.00060 0.00084 -0.00619 -0.00534 1.06092 D3 -0.96554 -0.00034 0.00054 -0.01348 -0.01282 -0.97836 D4 0.40014 -0.00603 0.00953 -0.14683 -0.13697 0.26317 D5 -1.78099 -0.00417 0.00936 -0.12575 -0.11623 -1.89723 D6 2.47039 -0.00511 0.00905 -0.13304 -0.12371 2.34668 D7 0.00350 -0.00065 0.00072 -0.00941 -0.00863 -0.00513 D8 -2.81966 -0.00507 0.00893 -0.13223 -0.12519 -2.94485 D9 2.83719 0.00377 -0.00775 0.11041 0.10419 2.94138 D10 0.01402 -0.00065 0.00047 -0.01241 -0.01237 0.00166 D11 -1.12236 0.00052 -0.00089 0.01641 0.01550 -1.10686 D12 2.97702 0.00123 -0.00118 0.02500 0.02376 3.00078 D13 0.92061 0.00163 -0.00183 0.03412 0.03217 0.95279 D14 3.06270 -0.00056 0.00015 -0.00130 -0.00091 3.06180 D15 0.87890 0.00015 -0.00013 0.00730 0.00735 0.88625 D16 -1.17751 0.00055 -0.00079 0.01642 0.01576 -1.16174 D17 0.88250 0.00032 -0.00128 0.02133 0.02013 0.90262 D18 -1.30131 0.00103 -0.00156 0.02993 0.02838 -1.27293 D19 2.92547 0.00143 -0.00222 0.03904 0.03680 2.96226 D20 -1.00333 0.00134 -0.00498 0.04218 0.03768 -0.96565 D21 3.10557 0.00230 -0.00461 0.04950 0.04517 -3.13245 D22 0.99923 0.00121 0.00055 0.00455 0.00543 1.00466 D23 1.07978 0.00257 -0.00613 0.06884 0.06303 1.14281 D24 -1.09451 0.00353 -0.00576 0.07616 0.07052 -1.02399 D25 3.08234 0.00244 -0.00060 0.03121 0.03078 3.11312 D26 -2.94388 -0.00028 -0.00452 0.02828 0.02391 -2.91997 D27 1.16502 0.00067 -0.00415 0.03561 0.03140 1.19641 D28 -0.94132 -0.00042 0.00101 -0.00935 -0.00834 -0.94966 D29 3.12374 -0.00031 -0.00055 0.00612 0.00582 3.12956 D30 -0.32524 0.00478 -0.00942 0.13345 0.12355 -0.20169 D31 -0.99727 -0.00014 -0.00030 -0.00021 -0.00053 -0.99779 D32 1.83694 0.00495 -0.00917 0.12712 0.11720 1.95414 D33 0.95931 -0.00075 -0.00106 0.01141 0.01034 0.96965 D34 -2.48967 0.00434 -0.00994 0.13874 0.12806 -2.36160 D35 2.92097 0.00016 -0.00071 0.01727 0.01677 2.93774 D36 -1.31732 0.00040 -0.00051 0.01959 0.01930 -1.29802 D37 0.84571 0.00007 -0.00012 0.00965 0.00961 0.85532 D38 -1.20022 -0.00001 -0.00062 0.00708 0.00640 -1.19383 D39 0.84467 0.00024 -0.00042 0.00940 0.00893 0.85360 D40 3.00770 -0.00009 -0.00003 -0.00053 -0.00076 3.00694 D41 0.84782 0.00239 -0.00205 0.03956 0.03711 0.88493 D42 2.89271 0.00264 -0.00186 0.04187 0.03965 2.93235 D43 -1.22745 0.00231 -0.00146 0.03194 0.02996 -1.19749 D44 1.25860 -0.00340 0.00085 -0.05021 -0.04975 1.20886 D45 -0.84416 0.00054 0.00152 -0.01516 -0.01382 -0.85798 D46 -2.95158 -0.00138 -0.00116 -0.00067 -0.00260 -2.95418 D47 -0.93766 -0.00199 -0.00019 -0.02844 -0.02866 -0.96632 D48 -3.04042 0.00195 0.00048 0.00661 0.00726 -3.03316 D49 1.13535 0.00003 -0.00220 0.02111 0.01848 1.15383 D50 -3.02684 -0.00224 0.00012 -0.04110 -0.04124 -3.06808 D51 1.15359 0.00169 0.00079 -0.00606 -0.00531 1.14828 D52 -0.95383 -0.00022 -0.00188 0.00844 0.00591 -0.94792 D53 0.18592 -0.00056 0.00102 -0.02237 -0.02137 0.16455 D54 2.38029 -0.00180 0.00176 -0.03742 -0.03564 2.34465 D55 -1.84236 -0.00101 0.00222 -0.03558 -0.03335 -1.87571 D56 -1.88358 -0.00047 0.00173 -0.03063 -0.02893 -1.91251 D57 0.31080 -0.00171 0.00248 -0.04568 -0.04320 0.26759 D58 2.37133 -0.00092 0.00294 -0.04384 -0.04091 2.33042 D59 2.34302 -0.00105 0.00180 -0.03395 -0.03223 2.31079 D60 -1.74580 -0.00230 0.00254 -0.04900 -0.04650 -1.79229 D61 0.31474 -0.00150 0.00300 -0.04716 -0.04420 0.27053 D62 2.79941 0.00132 -0.00189 0.05470 0.05351 2.85292 D63 -0.22462 0.00021 -0.00076 0.01652 0.01598 -0.20863 D64 2.44949 -0.00413 0.00481 -0.07609 -0.07137 2.37812 D65 -1.62377 -0.00430 0.00778 -0.10390 -0.09621 -1.71999 D66 0.33891 -0.00130 0.00003 -0.03214 -0.03234 0.30657 D67 -0.54403 -0.00481 0.00749 -0.12888 -0.12117 -0.66519 D68 1.66590 -0.00498 0.01046 -0.15669 -0.14601 1.51989 D69 -2.65460 -0.00198 0.00270 -0.08494 -0.08214 -2.73674 D70 3.00368 -0.00067 -0.00522 0.06028 0.05473 3.05841 D71 0.00709 0.00054 0.00138 0.00308 0.00449 0.01158 D72 -1.92491 -0.00206 -0.00046 -0.01099 -0.01264 -1.93756 D73 0.20198 -0.00147 -0.00130 -0.02441 -0.02547 0.17651 D74 2.27266 -0.00351 0.00243 -0.06027 -0.05860 2.21407 D75 1.40212 -0.00301 0.00618 -0.08078 -0.07534 1.32678 D76 -2.75417 -0.00243 0.00533 -0.09421 -0.08816 -2.84233 D77 -0.68348 -0.00447 0.00906 -0.13007 -0.12129 -0.80478 D78 -0.11206 -0.00074 -0.00187 0.01488 0.01281 -0.09925 D79 -2.41386 0.00369 -0.00487 0.07556 0.07038 -2.34348 D80 1.90995 0.00348 -0.00447 0.05568 0.05058 1.96053 D81 1.99390 -0.00334 0.00330 -0.02315 -0.02005 1.97385 D82 -0.30791 0.00109 0.00029 0.03753 0.03752 -0.27039 D83 -2.26728 0.00089 0.00070 0.01764 0.01771 -2.24956 D84 -2.28598 -0.00174 -0.00222 0.01578 0.01382 -2.27215 D85 1.69540 0.00269 -0.00523 0.07646 0.07139 1.76679 D86 -0.26397 0.00249 -0.00482 0.05658 0.05159 -0.21238 Item Value Threshold Converged? Maximum Force 0.049875 0.000450 NO RMS Force 0.007118 0.000300 NO Maximum Displacement 0.342057 0.001800 NO RMS Displacement 0.058086 0.001200 NO Predicted change in Energy=-2.370125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821852 0.440258 -0.539254 2 6 0 -0.385529 0.460237 -0.068827 3 6 0 -1.374588 2.800221 -0.565411 4 6 0 -2.319904 1.660639 -0.796221 5 1 0 -2.402608 -0.478830 -0.478324 6 1 0 -3.375193 1.876020 -0.974250 7 1 0 -1.842502 3.784052 -0.807909 8 1 0 0.011594 -0.572719 0.053371 9 6 0 -0.906997 2.719582 0.914547 10 1 0 -0.044398 3.420509 1.059286 11 1 0 -1.716163 3.053448 1.604800 12 6 0 -0.455486 1.290703 1.227896 13 1 0 0.509548 1.280144 1.781116 14 1 0 -1.223699 0.805979 1.885727 15 6 0 0.280720 0.561217 -2.483260 16 6 0 -0.101717 2.726021 -2.880123 17 8 0 0.128668 1.474205 -3.437758 18 8 0 -0.163005 3.648140 -3.689447 19 8 0 0.172376 -0.605069 -2.851977 20 6 0 0.446609 1.188204 -1.123056 21 1 0 1.519889 1.234445 -0.849552 22 6 0 -0.082643 2.614215 -1.365539 23 1 0 0.659850 3.388043 -1.000416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511530 0.000000 3 C 2.402114 2.588505 0.000000 4 C 1.342914 2.389952 1.498513 0.000000 5 H 1.088904 2.262330 3.437525 2.164538 0.000000 6 H 2.159515 3.429624 2.241364 1.091658 2.595609 7 H 3.354633 3.703614 1.116097 2.176450 4.312135 8 H 2.176890 1.113390 3.698799 3.338499 2.473840 9 C 2.854088 2.518649 1.554162 2.458536 3.795626 10 H 3.820545 3.186254 2.189476 3.423153 4.809390 11 H 3.381848 3.361005 2.211473 2.840655 4.157835 12 C 2.390195 1.541447 2.517805 2.776681 3.135875 13 H 3.394842 2.212623 3.371467 3.846198 4.084079 14 H 2.524297 2.154611 3.163518 3.020754 2.937566 15 C 2.866112 2.506706 3.381025 3.289085 3.507380 16 C 3.696383 3.621838 2.642650 3.224600 4.618854 17 O 3.643473 3.555591 3.502638 3.606658 4.356599 18 O 4.792285 4.829196 3.456371 4.119846 5.688499 19 O 3.227745 3.031841 4.383775 3.946014 3.504384 20 C 2.458895 1.527674 2.495260 2.825529 3.363439 21 H 3.448804 2.199897 3.303087 3.863741 4.296405 22 C 2.904081 2.532355 1.530989 2.497753 3.966902 23 H 3.880844 3.245415 2.161875 3.450298 4.960235 6 7 8 9 10 6 H 0.000000 7 H 2.453038 0.000000 8 H 4.303795 4.812580 0.000000 9 C 3.220426 2.230498 3.524866 0.000000 10 H 4.197011 2.617586 4.118357 1.120858 0.000000 11 H 3.284845 2.524065 4.305945 1.114749 1.796418 12 C 3.703610 3.505011 2.251669 1.530930 2.175660 13 H 4.799825 4.301714 2.581891 2.197617 2.325737 14 H 3.735422 4.062944 2.604666 2.169186 2.984882 15 C 4.167916 4.207320 2.791548 4.196941 4.564086 16 C 3.882075 2.905828 4.415870 3.879181 4.000568 17 O 4.302019 4.017090 4.048652 4.643934 4.903208 18 O 4.564083 3.338030 5.644008 4.755261 4.755665 19 O 4.718783 5.244267 2.909973 5.138585 5.616960 20 C 3.886053 3.475309 2.161959 2.886034 3.160203 21 H 4.938521 4.219941 2.521124 3.347753 3.296896 22 C 3.396900 2.185538 3.489804 2.426820 2.555650 23 H 4.309115 2.540797 4.149498 2.562993 2.177014 11 12 13 14 15 11 H 0.000000 12 C 2.199689 0.000000 13 H 2.851225 1.112409 0.000000 14 H 2.317878 1.121539 1.799978 0.000000 15 C 5.187581 3.853159 4.330603 4.627228 0.000000 16 C 4.777885 4.365903 4.918471 5.259157 2.233861 17 O 5.596856 4.705660 5.236351 5.533075 1.329561 18 O 5.549325 5.461073 5.998899 6.347088 3.343782 19 O 6.067469 4.542414 5.013309 5.136723 1.227971 20 C 3.949419 2.520169 2.906308 3.462485 1.506914 21 H 4.450241 2.867239 2.818384 3.897770 2.158189 22 C 3.418220 2.935405 3.468699 3.891331 2.365615 23 H 3.541827 3.257020 3.493243 4.306348 3.214578 16 17 18 19 20 16 C 0.000000 17 O 1.389631 0.000000 18 O 1.228440 2.207807 0.000000 19 O 3.342466 2.160656 4.347830 0.000000 20 C 2.398506 2.353876 3.606838 2.506033 0.000000 21 H 2.996268 2.948184 4.089384 3.034685 1.108545 22 C 1.518825 2.374524 2.544800 3.555042 1.540264 23 H 2.133438 3.144132 2.824116 4.428415 2.213550 21 22 23 21 H 0.000000 22 C 2.176721 0.000000 23 H 2.323878 1.132881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185159 0.960471 1.192087 2 6 0 -1.225740 1.151451 -0.306780 3 6 0 -0.899544 -1.304229 0.443948 4 6 0 -1.011914 -0.317590 1.566204 5 1 0 -1.460589 1.780334 1.853657 6 1 0 -1.129497 -0.687559 2.586505 7 1 0 -0.744943 -2.344119 0.818647 8 1 0 -1.288120 2.230818 -0.572698 9 6 0 -2.187486 -1.173780 -0.416059 10 1 0 -2.041059 -1.738183 -1.373311 11 1 0 -3.059349 -1.635353 0.103046 12 6 0 -2.439711 0.302574 -0.733089 13 1 0 -2.695293 0.451402 -1.805461 14 1 0 -3.315162 0.656739 -0.128106 15 6 0 1.280154 1.184821 -0.252385 16 6 0 1.673542 -1.007375 -0.080176 17 8 0 2.201994 0.272270 0.039495 18 8 0 2.482777 -1.917189 0.082440 19 8 0 1.536300 2.326195 0.121203 20 6 0 0.061005 0.571854 -0.891711 21 1 0 0.107118 0.684663 -1.993536 22 6 0 0.223138 -0.914366 -0.521205 23 1 0 0.128608 -1.571944 -1.438852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3503191 0.8639107 0.6569783 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 473.8213222867 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= 0.999745 -0.013092 -0.007925 0.016610 Ang= -2.59 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) = -0.142238199185 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9970 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 0.000475578 0.003460569 0.006038642 2 6 -0.008718065 0.003176562 -0.002471284 3 6 0.002536156 0.001740255 0.000349949 4 6 -0.003044040 0.002014021 0.008406939 5 1 0.000741081 -0.004533383 -0.005888938 6 1 -0.001120477 0.000811119 -0.006961531 7 1 -0.000201356 0.001208485 0.001745218 8 1 0.001725911 -0.001175947 0.005865692 9 6 0.003216038 -0.002259388 -0.006152957 10 1 -0.000835741 0.001122673 0.000641321 11 1 -0.002557834 -0.001915936 -0.001042724 12 6 -0.001468449 -0.000282708 -0.002135039 13 1 0.003398743 0.000769960 -0.001745962 14 1 0.001124539 -0.000723387 0.002360235 15 6 0.004078084 -0.070015887 0.037255675 16 6 -0.005147277 0.030551166 -0.003363584 17 8 -0.008040774 0.042367930 -0.063649039 18 8 -0.002826746 -0.013553188 0.017180186 19 8 0.007970789 -0.002542907 0.004575940 20 6 -0.003765022 -0.000935937 0.007333168 21 1 0.007115258 -0.003656291 0.003707001 22 6 0.007245579 0.016742305 0.000378831 23 1 -0.001901977 -0.002370086 -0.002427741 ------------------------------------------------------------------- Cartesian Forces: Max 0.070015887 RMS 0.014616638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076185963 RMS 0.007300198 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 9 DE= -1.18D-02 DEPred=-2.37D-02 R= 4.99D-01 Trust test= 4.99D-01 RLast= 6.21D-01 DXMaxT set to 2.85D+00 ITU= 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00275 0.00343 0.00527 0.00726 Eigenvalues --- 0.01113 0.01198 0.01491 0.02040 0.02551 Eigenvalues --- 0.02791 0.03664 0.04134 0.04403 0.04496 Eigenvalues --- 0.04654 0.04781 0.05062 0.05134 0.05391 Eigenvalues --- 0.05753 0.06336 0.07133 0.07627 0.07847 Eigenvalues --- 0.08024 0.08238 0.08738 0.09000 0.10122 Eigenvalues --- 0.12366 0.13205 0.14879 0.15604 0.15864 Eigenvalues --- 0.17947 0.21005 0.22251 0.22749 0.23947 Eigenvalues --- 0.24646 0.25209 0.25407 0.26688 0.27262 Eigenvalues --- 0.29439 0.29609 0.30430 0.34321 0.37109 Eigenvalues --- 0.37165 0.37223 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37335 0.42012 0.44960 Eigenvalues --- 0.67176 0.93757 1.06393 RFO step: Lambda=-2.38524216D-02 EMin= 2.36241988D-03 Quartic linear search produced a step of -0.25361. Iteration 1 RMS(Cart)= 0.05544704 RMS(Int)= 0.00243086 Iteration 2 RMS(Cart)= 0.00241012 RMS(Int)= 0.00062030 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00062027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85638 0.00103 0.00375 -0.00938 -0.00546 2.85092 R2 2.53774 0.00443 0.00264 -0.00076 0.00220 2.53994 R3 2.05773 0.00310 0.00099 0.00531 0.00630 2.06403 R4 2.10400 0.00235 0.00012 0.00492 0.00504 2.10905 R5 2.91291 -0.00359 -0.00052 -0.00965 -0.01009 2.90282 R6 2.88689 0.00090 -0.00662 0.02091 0.01481 2.90169 R7 2.83178 0.00172 0.00005 -0.00075 -0.00061 2.83117 R8 2.10912 0.00077 -0.00106 0.00438 0.00332 2.11244 R9 2.93694 -0.00485 -0.00003 -0.01196 -0.01212 2.92482 R10 2.89315 -0.00029 -0.00111 0.00899 0.00723 2.90038 R11 2.06293 0.00238 0.00087 0.00392 0.00479 2.06772 R12 2.11812 0.00014 -0.00091 0.00258 0.00167 2.11978 R13 2.10657 0.00064 -0.00152 0.00499 0.00347 2.11004 R14 2.89304 -0.00111 -0.00004 -0.00432 -0.00451 2.88853 R15 2.10215 0.00207 -0.00171 0.00887 0.00716 2.10931 R16 2.11940 0.00093 -0.00026 0.00230 0.00205 2.12145 R17 2.51251 0.07619 0.06369 0.13933 0.20364 2.71615 R18 2.32053 0.00034 0.00007 -0.01597 -0.01591 2.30462 R19 2.84766 0.01381 0.01641 -0.05678 -0.04001 2.80765 R20 2.62602 0.01937 0.00661 0.00521 0.01149 2.63751 R21 2.32142 -0.02135 -0.00644 0.00336 -0.00308 2.31834 R22 2.87016 0.00031 0.03025 -0.13372 -0.10425 2.76591 R23 2.09485 0.00765 0.00822 -0.00322 0.00500 2.09985 R24 2.91068 0.01571 0.00915 0.00161 0.01067 2.92135 R25 2.14084 -0.00365 -0.00036 -0.01186 -0.01222 2.12861 A1 1.98227 0.00036 0.00053 0.00003 0.00057 1.98284 A2 2.09502 -0.00072 -0.00038 -0.00028 -0.00166 2.09336 A3 2.18945 0.00052 -0.00657 0.02029 0.01272 2.20217 A4 1.93995 0.00176 -0.00538 0.02952 0.02437 1.96433 A5 1.79857 0.00103 -0.00294 0.02258 0.01953 1.81810 A6 1.88508 -0.00113 0.00053 -0.00804 -0.00734 1.87774 A7 2.00832 -0.00218 0.00830 -0.05061 -0.04239 1.96593 A8 1.90027 -0.00029 -0.00046 0.00567 0.00472 1.90500 A9 1.92679 0.00091 -0.00063 0.00353 0.00306 1.92985 A10 1.95241 0.00039 0.00294 -0.00999 -0.00710 1.94531 A11 1.87236 -0.00041 -0.00270 0.01041 0.00801 1.88036 A12 1.93847 0.00085 0.00731 -0.02203 -0.01503 1.92344 A13 1.95926 -0.00015 0.00128 -0.00801 -0.00679 1.95247 A14 1.92552 -0.00125 -0.00504 0.01485 0.01010 1.93562 A15 1.81056 0.00062 -0.00410 0.01591 0.01165 1.82221 A16 2.01269 -0.00074 -0.00035 -0.00422 -0.00488 2.00781 A17 2.17611 0.00057 -0.00866 0.02702 0.01719 2.19330 A18 2.07704 0.00040 0.00212 -0.00020 0.00070 2.07774 A19 1.89870 -0.00164 -0.00241 0.00111 -0.00114 1.89756 A20 1.93447 -0.00116 0.00013 -0.00472 -0.00466 1.92980 A21 1.90929 0.00329 0.00395 -0.00251 0.00121 1.91050 A22 1.86646 0.00100 0.00060 0.00400 0.00459 1.87105 A23 1.90738 0.00024 -0.00221 0.01119 0.00892 1.91629 A24 1.94644 -0.00181 -0.00031 -0.00843 -0.00855 1.93790 A25 1.92202 -0.00009 -0.00270 0.00382 0.00111 1.92313 A26 1.95398 -0.00055 0.00373 -0.01422 -0.01064 1.94334 A27 1.86676 0.00013 -0.00022 0.00126 0.00116 1.86792 A28 1.94604 0.00042 0.00109 -0.00497 -0.00383 1.94222 A29 1.89803 -0.00002 -0.00225 0.01220 0.00984 1.90787 A30 1.87383 0.00012 0.00015 0.00301 0.00317 1.87700 A31 2.01146 0.01299 -0.00282 0.04418 0.04118 2.05263 A32 1.95507 -0.01279 -0.00359 -0.05268 -0.05688 1.89819 A33 2.31301 -0.00032 0.00527 0.01380 0.01884 2.33185 A34 2.00435 0.00077 -0.00213 0.02154 0.02054 2.02489 A35 1.90897 0.00795 0.00485 0.03205 0.03523 1.94420 A36 2.36437 -0.00881 -0.00453 -0.05100 -0.05453 2.30984 A37 1.92779 -0.01033 -0.01029 -0.01426 -0.02543 1.90236 A38 1.94407 -0.00469 0.00378 -0.01231 -0.00677 1.93730 A39 1.95735 0.00180 0.00475 0.00625 0.01065 1.96800 A40 1.94190 -0.00137 0.00603 -0.02290 -0.01787 1.92403 A41 1.92478 -0.00079 -0.00354 -0.02298 -0.02766 1.89712 A42 1.77755 0.00735 0.00172 0.04498 0.04675 1.82429 A43 1.91018 -0.00190 -0.01378 0.00987 -0.00283 1.90735 A44 2.09627 -0.00635 0.01331 -0.06667 -0.05460 2.04167 A45 1.89670 -0.00285 -0.00672 0.01300 0.00722 1.90392 A46 1.87721 0.00246 -0.00894 0.01232 0.00315 1.88036 A47 1.80232 0.00897 0.00401 0.01952 0.02331 1.82563 A48 1.85391 -0.00158 -0.00978 0.02860 0.01951 1.87342 A49 1.93526 -0.00039 0.00962 -0.00549 0.00348 1.93875 D1 -3.06187 -0.00291 0.00662 -0.04548 -0.03884 -3.10071 D2 1.06092 -0.00188 0.00136 -0.01466 -0.01339 1.04753 D3 -0.97836 -0.00293 0.00325 -0.02613 -0.02313 -1.00149 D4 0.26317 -0.00384 0.03474 -0.15832 -0.12347 0.13970 D5 -1.89723 -0.00281 0.02948 -0.12750 -0.09801 -1.99524 D6 2.34668 -0.00386 0.03137 -0.13897 -0.10776 2.23892 D7 -0.00513 0.00054 0.00219 0.00079 0.00285 -0.00228 D8 -2.94485 -0.00078 0.03175 -0.12888 -0.09751 -3.04236 D9 2.94138 0.00137 -0.02642 0.11809 0.09182 3.03320 D10 0.00166 0.00006 0.00314 -0.01158 -0.00853 -0.00688 D11 -1.10686 0.00171 -0.00393 0.02797 0.02390 -1.08295 D12 3.00078 0.00163 -0.00603 0.04188 0.03565 3.03643 D13 0.95279 0.00171 -0.00816 0.04532 0.03697 0.98975 D14 3.06180 0.00003 0.00023 0.00402 0.00455 3.06635 D15 0.88625 -0.00004 -0.00186 0.01794 0.01630 0.90255 D16 -1.16174 0.00003 -0.00400 0.02138 0.01761 -1.14413 D17 0.90262 0.00134 -0.00510 0.03197 0.02707 0.92969 D18 -1.27293 0.00126 -0.00720 0.04589 0.03882 -1.23411 D19 2.96226 0.00134 -0.00933 0.04933 0.04014 3.00240 D20 -0.96565 -0.00309 -0.00956 -0.02209 -0.03189 -0.99753 D21 -3.13245 0.00016 -0.01145 0.01275 0.00153 -3.13092 D22 1.00466 0.00234 -0.00138 0.01224 0.01070 1.01536 D23 1.14281 -0.00180 -0.01599 0.01207 -0.00401 1.13880 D24 -1.02399 0.00144 -0.01788 0.04692 0.02940 -0.99459 D25 3.11312 0.00363 -0.00781 0.04640 0.03857 -3.13150 D26 -2.91997 -0.00416 -0.00606 -0.04620 -0.05253 -2.97249 D27 1.19641 -0.00091 -0.00796 -0.01135 -0.01911 1.17730 D28 -0.94966 0.00127 0.00212 -0.01187 -0.00994 -0.95960 D29 3.12956 0.00231 -0.00148 0.01057 0.00902 3.13857 D30 -0.20169 0.00358 -0.03133 0.13581 0.10436 -0.09733 D31 -0.99779 0.00209 0.00013 0.00131 0.00145 -0.99634 D32 1.95414 0.00335 -0.02972 0.12655 0.09680 2.05094 D33 0.96965 0.00302 -0.00262 0.01484 0.01199 0.98164 D34 -2.36160 0.00428 -0.03248 0.14007 0.10734 -2.25426 D35 2.93774 0.00104 -0.00425 0.02789 0.02357 2.96131 D36 -1.29802 0.00059 -0.00489 0.03069 0.02576 -1.27226 D37 0.85532 -0.00022 -0.00244 0.01513 0.01271 0.86803 D38 -1.19383 0.00114 -0.00162 0.01743 0.01583 -1.17799 D39 0.85360 0.00069 -0.00226 0.02023 0.01802 0.87162 D40 3.00694 -0.00011 0.00019 0.00468 0.00497 3.01191 D41 0.88493 -0.00004 -0.00941 0.04071 0.03148 0.91641 D42 2.93235 -0.00050 -0.01005 0.04351 0.03367 2.96603 D43 -1.19749 -0.00130 -0.00760 0.02796 0.02062 -1.17687 D44 1.20886 0.00389 0.01262 -0.02974 -0.01766 1.19120 D45 -0.85798 -0.00138 0.00350 -0.02051 -0.01712 -0.87510 D46 -2.95418 -0.00073 0.00066 -0.02833 -0.02725 -2.98143 D47 -0.96632 0.00368 0.00727 -0.01184 -0.00503 -0.97135 D48 -3.03316 -0.00159 -0.00184 -0.00261 -0.00449 -3.03765 D49 1.15383 -0.00094 -0.00469 -0.01043 -0.01462 1.13921 D50 -3.06808 0.00413 0.01046 -0.01896 -0.00897 -3.07704 D51 1.14828 -0.00115 0.00135 -0.00974 -0.00843 1.13985 D52 -0.94792 -0.00049 -0.00150 -0.01755 -0.01856 -0.96648 D53 0.16455 -0.00072 0.00542 -0.02948 -0.02385 0.14069 D54 2.34465 -0.00120 0.00904 -0.04867 -0.03951 2.30514 D55 -1.87571 -0.00082 0.00846 -0.04027 -0.03170 -1.90741 D56 -1.91251 -0.00083 0.00734 -0.03602 -0.02856 -1.94107 D57 0.26759 -0.00131 0.01096 -0.05521 -0.04421 0.22338 D58 2.33042 -0.00093 0.01037 -0.04681 -0.03640 2.29402 D59 2.31079 -0.00112 0.00817 -0.04292 -0.03463 2.27616 D60 -1.79229 -0.00160 0.01179 -0.06212 -0.05029 -1.84258 D61 0.27053 -0.00122 0.01121 -0.05371 -0.04247 0.22806 D62 2.85292 0.00082 -0.01357 0.10554 0.09285 2.94577 D63 -0.20863 0.00219 -0.00405 0.04692 0.04259 -0.16604 D64 2.37812 -0.00418 0.01810 -0.09395 -0.07434 2.30378 D65 -1.71999 -0.00585 0.02440 -0.11181 -0.08534 -1.80533 D66 0.30657 -0.00457 0.00820 -0.08691 -0.07677 0.22980 D67 -0.66519 -0.00313 0.03073 -0.16682 -0.13617 -0.80137 D68 1.51989 -0.00481 0.03703 -0.18467 -0.14718 1.37271 D69 -2.73674 -0.00353 0.02083 -0.15978 -0.13861 -2.87535 D70 3.05841 0.00047 -0.01388 0.03471 0.02184 3.08025 D71 0.01158 0.00176 -0.00114 0.01581 0.01371 0.02529 D72 -1.93756 -0.00313 0.00321 -0.05791 -0.05310 -1.99065 D73 0.17651 -0.00350 0.00646 -0.06652 -0.05911 0.11741 D74 2.21407 -0.00060 0.01486 -0.05224 -0.03574 2.17832 D75 1.32678 -0.00262 0.01911 -0.09007 -0.07045 1.25634 D76 -2.84233 -0.00299 0.02236 -0.09868 -0.07646 -2.91879 D77 -0.80478 -0.00009 0.03076 -0.08440 -0.05309 -0.85787 D78 -0.09925 -0.00104 -0.00325 0.00966 0.00658 -0.09267 D79 -2.34348 0.00265 -0.01785 0.07014 0.05364 -2.28985 D80 1.96053 0.00000 -0.01283 0.02944 0.01699 1.97751 D81 1.97385 -0.00302 0.00509 0.01009 0.01644 1.99029 D82 -0.27039 0.00067 -0.00951 0.07057 0.06350 -0.20689 D83 -2.24956 -0.00198 -0.00449 0.02987 0.02685 -2.22271 D84 -2.27215 -0.00102 -0.00351 0.01054 0.00730 -2.26486 D85 1.76679 0.00267 -0.01811 0.07102 0.05436 1.82115 D86 -0.21238 0.00001 -0.01308 0.03032 0.01770 -0.19468 Item Value Threshold Converged? Maximum Force 0.076186 0.000450 NO RMS Force 0.007300 0.000300 NO Maximum Displacement 0.324453 0.001800 NO RMS Displacement 0.055583 0.001200 NO Predicted change in Energy=-1.710218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836696 0.465761 -0.553033 2 6 0 -0.409082 0.463444 -0.065270 3 6 0 -1.353134 2.815602 -0.560532 4 6 0 -2.316142 1.695089 -0.808824 5 1 0 -2.405551 -0.466295 -0.578617 6 1 0 -3.347724 1.932709 -1.085648 7 1 0 -1.811251 3.807997 -0.794793 8 1 0 -0.015558 -0.567502 0.101694 9 6 0 -0.895619 2.725814 0.915321 10 1 0 -0.038108 3.432235 1.070066 11 1 0 -1.716298 3.047487 1.600720 12 6 0 -0.451092 1.296431 1.224687 13 1 0 0.534117 1.283124 1.749170 14 1 0 -1.202645 0.812682 1.903978 15 6 0 0.308046 0.491426 -2.449644 16 6 0 -0.175519 2.714790 -2.827530 17 8 0 0.063536 1.490502 -3.453617 18 8 0 -0.334698 3.677473 -3.571149 19 8 0 0.328526 -0.674722 -2.806000 20 6 0 0.446604 1.162652 -1.131430 21 1 0 1.523972 1.199250 -0.861827 22 6 0 -0.068498 2.600184 -1.372295 23 1 0 0.685784 3.363535 -1.030009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508642 0.000000 3 C 2.399092 2.582473 0.000000 4 C 1.344079 2.388871 1.498193 0.000000 5 H 1.092236 2.261378 3.446558 2.175448 0.000000 6 H 2.172285 3.440280 2.243577 1.094192 2.626783 7 H 3.351065 3.699232 1.117853 2.172438 4.320821 8 H 2.193819 1.116059 3.697708 3.352768 2.486993 9 C 2.854738 2.513283 1.547748 2.460275 3.834228 10 H 3.830057 3.200051 2.183662 3.425980 4.849895 11 H 3.364292 3.340900 2.203785 2.827489 4.191807 12 C 2.402124 1.536106 2.511686 2.787922 3.190458 13 H 3.404258 2.203110 3.353346 3.851886 4.137718 14 H 2.561108 2.151661 3.179330 3.062321 3.040730 15 C 2.863164 2.490039 3.424917 3.320762 3.432431 16 C 3.604300 3.571161 2.556604 3.114038 4.488871 17 O 3.615849 3.571990 3.483215 3.563658 4.265100 18 O 4.656192 4.756754 3.293000 3.935277 5.514934 19 O 3.326371 3.057954 4.477998 4.074185 3.532684 20 C 2.456351 1.535509 2.509427 2.832019 3.330745 21 H 3.453614 2.216441 3.313776 3.872356 4.277312 22 C 2.890238 2.527839 1.534814 2.487690 3.936373 23 H 3.871370 3.246534 2.162828 3.441540 4.942440 6 7 8 9 10 6 H 0.000000 7 H 2.441731 0.000000 8 H 4.331762 4.813854 0.000000 9 C 3.262776 2.221259 3.504629 0.000000 10 H 4.224836 2.600564 4.115355 1.121741 0.000000 11 H 3.334794 2.515129 4.267053 1.116583 1.801651 12 C 3.759385 3.498041 2.219245 1.528544 2.180853 13 H 4.850447 4.283396 2.537940 2.195632 2.325360 14 H 3.846256 4.077459 2.561700 2.175265 2.985567 15 C 4.159620 4.269613 2.781254 4.214770 4.599624 16 C 3.702525 2.828912 4.402202 3.811509 3.965459 17 O 4.176065 3.994365 4.108756 4.640430 4.923857 18 O 4.277879 3.147284 5.622406 4.620466 4.657143 19 O 4.824222 5.358951 2.929944 5.187523 5.659099 20 C 3.871952 3.494150 2.174309 2.904174 3.198834 21 H 4.931681 4.234827 2.533760 3.367948 3.340438 22 C 3.358722 2.197614 3.494236 2.435796 2.580380 23 H 4.280134 2.547167 4.150384 2.586858 2.222398 11 12 13 14 15 11 H 0.000000 12 C 2.192793 0.000000 13 H 2.863456 1.116197 0.000000 14 H 2.313041 1.122622 1.805996 0.000000 15 C 5.199698 3.837321 4.278777 4.619460 0.000000 16 C 4.700435 4.302110 4.847622 5.201939 2.306508 17 O 5.580173 4.710524 5.228140 5.546753 1.437324 18 O 5.390170 5.355647 5.898605 6.239982 3.438284 19 O 6.120075 4.554084 4.962358 5.171145 1.219553 20 C 3.961741 2.524885 2.884446 3.472204 1.485742 21 H 4.469839 2.874694 2.793592 3.903018 2.121474 22 C 3.428431 2.930950 3.441124 3.900694 2.397775 23 H 3.576397 3.263290 3.474902 4.322186 3.225998 16 17 18 19 20 16 C 0.000000 17 O 1.395712 0.000000 18 O 1.226812 2.226039 0.000000 19 O 3.426852 2.275483 4.468436 0.000000 20 C 2.381790 2.376295 3.589846 2.488788 0.000000 21 H 3.008175 2.989159 4.115418 2.953077 1.111191 22 C 1.463659 2.362356 2.463001 3.596963 1.545912 23 H 2.096139 3.125591 2.756327 4.425979 2.216164 21 22 23 21 H 0.000000 22 C 2.181548 0.000000 23 H 2.327009 1.126413 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111545 0.899352 1.270222 2 6 0 -1.183823 1.197534 -0.206891 3 6 0 -0.921098 -1.309612 0.353788 4 6 0 -0.973294 -0.408148 1.549288 5 1 0 -1.264313 1.700898 1.996283 6 1 0 -0.988785 -0.852209 2.549201 7 1 0 -0.802548 -2.379967 0.653595 8 1 0 -1.256468 2.290695 -0.419749 9 6 0 -2.213508 -1.080407 -0.466373 10 1 0 -2.109383 -1.599900 -1.455103 11 1 0 -3.092901 -1.531854 0.052878 12 6 0 -2.417083 0.418233 -0.687914 13 1 0 -2.647656 0.642089 -1.756848 14 1 0 -3.288226 0.769481 -0.073084 15 6 0 1.305955 1.226352 -0.228603 16 6 0 1.581072 -1.060516 -0.108079 17 8 0 2.223227 0.164111 0.081490 18 8 0 2.271204 -2.061276 0.057038 19 8 0 1.629583 2.360793 0.080620 20 6 0 0.092299 0.641850 -0.855363 21 1 0 0.133156 0.825831 -1.950455 22 6 0 0.210662 -0.876152 -0.587958 23 1 0 0.107191 -1.465010 -1.542603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3048529 0.8897612 0.6604484 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 473.5998680841 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= 0.999604 -0.020475 -0.004043 0.018882 Ang= -3.23 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) = -0.150769459909 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9968 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 -0.000844373 0.000937925 0.002041115 2 6 -0.003073760 0.001171707 -0.000970131 3 6 0.000997028 0.001504342 0.004342946 4 6 -0.003235915 -0.000625579 0.003835248 5 1 0.000845400 -0.001072092 -0.003210218 6 1 0.000502799 -0.000495260 -0.003128497 7 1 0.001401937 0.000716105 0.000732574 8 1 -0.000334400 -0.000856224 0.002293108 9 6 0.001905760 -0.000946515 -0.003542654 10 1 -0.001171046 0.000173494 0.000771626 11 1 -0.001531514 -0.001247917 -0.001161959 12 6 0.000706842 0.001042780 -0.000108397 13 1 0.001238174 0.000720210 -0.001839188 14 1 0.001553484 0.000298846 0.001633457 15 6 -0.006827213 0.008807058 -0.030887613 16 6 -0.001721878 0.007601819 -0.038965798 17 8 0.001650679 -0.022984227 0.008809991 18 8 -0.001789321 -0.008945797 0.002990309 19 8 0.002328593 0.009937258 -0.005133518 20 6 -0.003572007 0.002998864 0.020701352 21 1 0.005862193 -0.002817382 0.005915778 22 6 0.003608867 0.004312901 0.033843460 23 1 0.001499671 -0.000232316 0.001037009 ------------------------------------------------------------------- Cartesian Forces: Max 0.038965798 RMS 0.008788920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036485217 RMS 0.004551602 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.53D-03 DEPred=-1.71D-02 R= 4.99D-01 Trust test= 4.99D-01 RLast= 5.68D-01 DXMaxT set to 2.85D+00 ITU= 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00258 0.00315 0.00519 0.00718 Eigenvalues --- 0.01112 0.01203 0.01465 0.02047 0.02527 Eigenvalues --- 0.02855 0.03671 0.04277 0.04403 0.04537 Eigenvalues --- 0.04640 0.04854 0.05058 0.05102 0.05373 Eigenvalues --- 0.05669 0.06378 0.07301 0.07690 0.07850 Eigenvalues --- 0.07996 0.08132 0.08749 0.09154 0.10008 Eigenvalues --- 0.12319 0.14934 0.15726 0.15884 0.18014 Eigenvalues --- 0.19983 0.21321 0.22232 0.23266 0.24558 Eigenvalues --- 0.24752 0.25107 0.26299 0.27035 0.27943 Eigenvalues --- 0.29485 0.29612 0.31293 0.34425 0.37092 Eigenvalues --- 0.37189 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37256 0.37546 0.41974 0.46224 Eigenvalues --- 0.61082 0.94168 1.06489 RFO step: Lambda=-1.05339984D-02 EMin= 2.37532744D-03 Quartic linear search produced a step of -0.25793. Iteration 1 RMS(Cart)= 0.03699244 RMS(Int)= 0.00097153 Iteration 2 RMS(Cart)= 0.00096729 RMS(Int)= 0.00045175 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00045175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85092 0.00050 0.00141 0.00283 0.00412 2.85504 R2 2.53994 0.00003 -0.00057 0.00351 0.00290 2.54284 R3 2.06403 0.00055 -0.00162 0.00467 0.00305 2.06708 R4 2.10905 0.00102 -0.00130 0.00411 0.00281 2.11185 R5 2.90282 0.00038 0.00260 -0.00665 -0.00415 2.89867 R6 2.90169 0.00008 -0.00382 0.00034 -0.00397 2.89772 R7 2.83117 0.00238 0.00016 0.00661 0.00685 2.83802 R8 2.11244 -0.00009 -0.00086 -0.00042 -0.00127 2.11116 R9 2.92482 -0.00291 0.00313 -0.02140 -0.01815 2.90667 R10 2.90038 -0.00002 -0.00186 -0.00191 -0.00328 2.89710 R11 2.06772 0.00021 -0.00123 0.00315 0.00191 2.06963 R12 2.11978 -0.00068 -0.00043 -0.00213 -0.00256 2.11722 R13 2.11004 0.00005 -0.00089 -0.00016 -0.00106 2.10898 R14 2.88853 0.00061 0.00116 -0.00692 -0.00569 2.88284 R15 2.10931 0.00022 -0.00185 0.00208 0.00023 2.10954 R16 2.12145 -0.00018 -0.00053 0.00004 -0.00049 2.12096 R17 2.71615 -0.02179 -0.05252 0.01994 -0.03321 2.68294 R18 2.30462 -0.00796 0.00410 -0.02582 -0.02172 2.28290 R19 2.80765 0.02490 0.01032 0.09962 0.10987 2.91751 R20 2.63751 0.00169 -0.00296 0.00375 0.00068 2.63820 R21 2.31834 -0.00860 0.00079 -0.02421 -0.02341 2.29493 R22 2.76591 0.03649 0.02689 0.11731 0.14469 2.91060 R23 2.09985 0.00703 -0.00129 0.02081 0.01953 2.11937 R24 2.92135 -0.00055 -0.00275 0.01424 0.01173 2.93309 R25 2.12861 0.00116 0.00315 -0.00591 -0.00276 2.12586 A1 1.98284 0.00029 -0.00015 0.00027 0.00002 1.98286 A2 2.09336 -0.00022 0.00043 -0.00048 0.00020 2.09356 A3 2.20217 0.00004 -0.00328 0.00539 0.00237 2.20454 A4 1.96433 -0.00064 -0.00629 0.01037 0.00405 1.96837 A5 1.81810 0.00144 -0.00504 0.02541 0.02042 1.83852 A6 1.87774 0.00063 0.00189 -0.00219 -0.00029 1.87746 A7 1.96593 0.00047 0.01093 -0.02049 -0.00961 1.95632 A8 1.90500 0.00065 -0.00122 0.00704 0.00589 1.91088 A9 1.92985 -0.00260 -0.00079 -0.01963 -0.02058 1.90927 A10 1.94531 -0.00024 0.00183 0.00379 0.00563 1.95093 A11 1.88036 0.00099 -0.00207 0.00749 0.00523 1.88559 A12 1.92344 0.00030 0.00388 -0.00212 0.00205 1.92549 A13 1.95247 0.00076 0.00175 -0.00337 -0.00160 1.95087 A14 1.93562 0.00026 -0.00261 -0.00316 -0.00602 1.92960 A15 1.82221 -0.00215 -0.00300 -0.00282 -0.00574 1.81647 A16 2.00781 -0.00031 0.00126 -0.00391 -0.00259 2.00521 A17 2.19330 -0.00021 -0.00443 0.00415 -0.00017 2.19312 A18 2.07774 0.00066 -0.00018 0.00570 0.00567 2.08341 A19 1.89756 -0.00058 0.00029 -0.00601 -0.00586 1.89170 A20 1.92980 -0.00054 0.00120 -0.00873 -0.00743 1.92237 A21 1.91050 0.00107 -0.00031 0.00943 0.00919 1.91968 A22 1.87105 0.00042 -0.00118 0.00612 0.00492 1.87596 A23 1.91629 0.00022 -0.00230 0.00522 0.00299 1.91929 A24 1.93790 -0.00061 0.00220 -0.00613 -0.00399 1.93390 A25 1.92313 -0.00049 -0.00029 -0.00189 -0.00238 1.92075 A26 1.94334 -0.00014 0.00275 -0.00796 -0.00506 1.93828 A27 1.86792 0.00058 -0.00030 0.00787 0.00753 1.87545 A28 1.94222 0.00067 0.00099 -0.00325 -0.00229 1.93992 A29 1.90787 -0.00055 -0.00254 0.00434 0.00193 1.90981 A30 1.87700 -0.00007 -0.00082 0.00167 0.00084 1.87784 A31 2.05263 -0.01385 -0.01062 -0.02434 -0.03490 2.01774 A32 1.89819 0.01079 0.01467 0.01568 0.02997 1.92816 A33 2.33185 0.00308 -0.00486 0.01024 0.00544 2.33729 A34 2.02489 -0.00272 -0.00530 -0.00238 -0.00826 2.01663 A35 1.94420 -0.00133 -0.00909 0.01865 0.00972 1.95392 A36 2.30984 0.00417 0.01407 -0.01204 0.00151 2.31135 A37 1.90236 0.00165 0.00656 -0.00311 0.00264 1.90500 A38 1.93730 0.00592 0.00175 0.02230 0.02280 1.96010 A39 1.96800 -0.00296 -0.00275 -0.01441 -0.01699 1.95101 A40 1.92403 0.00017 0.00461 -0.00393 0.00135 1.92538 A41 1.89712 0.00020 0.00713 -0.00857 -0.00048 1.89664 A42 1.82429 -0.00583 -0.01206 0.00235 -0.00948 1.81482 A43 1.90735 0.00232 0.00073 0.00339 0.00333 1.91068 A44 2.04167 0.00216 0.01408 -0.02626 -0.01140 2.03027 A45 1.90392 0.00047 -0.00186 -0.00136 -0.00407 1.89985 A46 1.88036 -0.00162 -0.00081 0.00565 0.00490 1.88526 A47 1.82563 -0.00469 -0.00601 -0.01381 -0.01993 1.80570 A48 1.87342 0.00289 -0.00503 0.02544 0.01971 1.89313 A49 1.93875 0.00085 -0.00090 0.01167 0.01134 1.95009 D1 -3.10071 -0.00029 0.01002 -0.02601 -0.01596 -3.11668 D2 1.04753 -0.00144 0.00345 -0.02338 -0.02002 1.02752 D3 -1.00149 0.00054 0.00597 -0.01240 -0.00634 -1.00783 D4 0.13970 -0.00151 0.03184 -0.07945 -0.04755 0.09215 D5 -1.99524 -0.00266 0.02528 -0.07682 -0.05160 -2.04684 D6 2.23892 -0.00068 0.02779 -0.06583 -0.03792 2.20100 D7 -0.00228 0.00015 -0.00073 0.00967 0.00903 0.00675 D8 -3.04236 -0.00153 0.02515 -0.05976 -0.03421 -3.07658 D9 3.03320 0.00145 -0.02368 0.06663 0.04283 3.07604 D10 -0.00688 -0.00023 0.00220 -0.00281 -0.00041 -0.00729 D11 -1.08295 0.00137 -0.00617 0.03204 0.02595 -1.05700 D12 3.03643 0.00097 -0.00920 0.04320 0.03412 3.07055 D13 0.98975 0.00079 -0.00953 0.04083 0.03139 1.02115 D14 3.06635 0.00095 -0.00117 0.01432 0.01311 3.07946 D15 0.90255 0.00055 -0.00420 0.02548 0.02128 0.92383 D16 -1.14413 0.00037 -0.00454 0.02311 0.01856 -1.12557 D17 0.92969 0.00168 -0.00698 0.03411 0.02684 0.95653 D18 -1.23411 0.00128 -0.01001 0.04527 0.03501 -1.19910 D19 3.00240 0.00110 -0.01035 0.04290 0.03228 3.03468 D20 -0.99753 0.00312 0.00822 -0.01384 -0.00561 -1.00314 D21 -3.13092 0.00063 -0.00039 -0.00880 -0.00938 -3.14031 D22 1.01536 -0.00041 -0.00276 -0.00017 -0.00281 1.01254 D23 1.13880 0.00311 0.00104 0.00161 0.00268 1.14148 D24 -0.99459 0.00062 -0.00758 0.00665 -0.00109 -0.99569 D25 -3.13150 -0.00042 -0.00995 0.01528 0.00547 -3.12602 D26 -2.97249 0.00239 0.01355 -0.03275 -0.01912 -2.99161 D27 1.17730 -0.00010 0.00493 -0.02771 -0.02290 1.15441 D28 -0.95960 -0.00114 0.00256 -0.01908 -0.01633 -0.97593 D29 3.13857 -0.00060 -0.00233 -0.00165 -0.00393 3.13464 D30 -0.09733 0.00091 -0.02692 0.06281 0.03606 -0.06127 D31 -0.99634 0.00087 -0.00037 0.00163 0.00128 -0.99506 D32 2.05094 0.00239 -0.02497 0.06609 0.04127 2.09221 D33 0.98164 -0.00098 -0.00309 0.00126 -0.00163 0.98001 D34 -2.25426 0.00054 -0.02769 0.06572 0.03836 -2.21590 D35 2.96131 -0.00001 -0.00608 0.02124 0.01522 2.97653 D36 -1.27226 -0.00016 -0.00665 0.02004 0.01346 -1.25880 D37 0.86803 -0.00055 -0.00328 0.01291 0.00967 0.87770 D38 -1.17799 0.00085 -0.00408 0.02896 0.02485 -1.15314 D39 0.87162 0.00071 -0.00465 0.02775 0.02310 0.89472 D40 3.01191 0.00031 -0.00128 0.02063 0.01930 3.03122 D41 0.91641 0.00026 -0.00812 0.02166 0.01335 0.92976 D42 2.96603 0.00011 -0.00869 0.02045 0.01159 2.97762 D43 -1.17687 -0.00029 -0.00532 0.01333 0.00780 -1.16907 D44 1.19120 -0.00368 0.00455 -0.04834 -0.04344 1.14777 D45 -0.87510 0.00065 0.00442 -0.01171 -0.00728 -0.88238 D46 -2.98143 0.00031 0.00703 -0.02834 -0.02153 -3.00295 D47 -0.97135 -0.00376 0.00130 -0.04948 -0.04786 -1.01921 D48 -3.03765 0.00057 0.00116 -0.01285 -0.01170 -3.04935 D49 1.13921 0.00023 0.00377 -0.02948 -0.02595 1.11326 D50 -3.07704 -0.00353 0.00231 -0.04212 -0.03947 -3.11652 D51 1.13985 0.00080 0.00217 -0.00549 -0.00332 1.13652 D52 -0.96648 0.00046 0.00479 -0.02212 -0.01757 -0.98405 D53 0.14069 -0.00069 0.00615 -0.02849 -0.02251 0.11818 D54 2.30514 -0.00075 0.01019 -0.04237 -0.03229 2.27285 D55 -1.90741 -0.00078 0.00818 -0.03953 -0.03143 -1.93884 D56 -1.94107 -0.00076 0.00737 -0.03006 -0.02281 -1.96388 D57 0.22338 -0.00082 0.01140 -0.04394 -0.03259 0.19079 D58 2.29402 -0.00085 0.00939 -0.04110 -0.03173 2.26229 D59 2.27616 -0.00104 0.00893 -0.03714 -0.02831 2.24785 D60 -1.84258 -0.00110 0.01297 -0.05102 -0.03809 -1.88067 D61 0.22806 -0.00113 0.01096 -0.04818 -0.03723 0.19083 D62 2.94577 0.00193 -0.02395 0.09242 0.06697 3.01275 D63 -0.16604 0.00118 -0.01099 0.04639 0.03546 -0.13059 D64 2.30378 -0.00123 0.01917 -0.06224 -0.04430 2.25948 D65 -1.80533 -0.00084 0.02201 -0.07141 -0.05074 -1.85607 D66 0.22980 -0.00104 0.01980 -0.07026 -0.05192 0.17787 D67 -0.80137 -0.00178 0.03512 -0.11776 -0.08292 -0.88429 D68 1.37271 -0.00140 0.03796 -0.12693 -0.08936 1.28335 D69 -2.87535 -0.00159 0.03575 -0.12578 -0.09054 -2.96590 D70 3.08025 0.00150 -0.00563 0.04649 0.03989 3.12014 D71 0.02529 0.00007 -0.00354 0.00428 0.00088 0.02617 D72 -1.99065 0.00090 0.01369 -0.01919 -0.00667 -1.99732 D73 0.11741 -0.00071 0.01525 -0.04717 -0.03283 0.08458 D74 2.17832 -0.00071 0.00922 -0.02886 -0.02079 2.15754 D75 1.25634 -0.00030 0.01817 -0.07164 -0.05384 1.20250 D76 -2.91879 -0.00191 0.01972 -0.09962 -0.08000 -2.99879 D77 -0.85787 -0.00191 0.01369 -0.08131 -0.06796 -0.92583 D78 -0.09267 0.00012 -0.00170 0.00927 0.00752 -0.08515 D79 -2.28985 0.00014 -0.01383 0.05012 0.03519 -2.25466 D80 1.97751 -0.00106 -0.00438 0.02243 0.01788 1.99539 D81 1.99029 0.00387 -0.00424 0.03492 0.02968 2.01998 D82 -0.20689 0.00389 -0.01638 0.07578 0.05735 -0.14953 D83 -2.22271 0.00269 -0.00693 0.04808 0.04005 -2.18267 D84 -2.26486 0.00216 -0.00188 0.02779 0.02575 -2.23911 D85 1.82115 0.00218 -0.01402 0.06865 0.05342 1.87457 D86 -0.19468 0.00097 -0.00457 0.04095 0.03611 -0.15856 Item Value Threshold Converged? Maximum Force 0.036485 0.000450 NO RMS Force 0.004552 0.000300 NO Maximum Displacement 0.196881 0.001800 NO RMS Displacement 0.036967 0.001200 NO Predicted change in Energy=-8.171547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856763 0.480444 -0.553769 2 6 0 -0.432575 0.461072 -0.049893 3 6 0 -1.347288 2.827211 -0.535706 4 6 0 -2.324833 1.717941 -0.799099 5 1 0 -2.423369 -0.452452 -0.625671 6 1 0 -3.344649 1.964075 -1.113525 7 1 0 -1.786228 3.829151 -0.762724 8 1 0 -0.049536 -0.574099 0.125052 9 6 0 -0.891710 2.722559 0.929686 10 1 0 -0.038794 3.432009 1.086131 11 1 0 -1.717498 3.035306 1.612164 12 6 0 -0.445930 1.296267 1.236634 13 1 0 0.554071 1.284765 1.732652 14 1 0 -1.179009 0.819312 1.940061 15 6 0 0.332558 0.490214 -2.488277 16 6 0 -0.195012 2.689640 -2.874577 17 8 0 0.058957 1.461189 -3.487299 18 8 0 -0.421678 3.614087 -3.628793 19 8 0 0.432711 -0.648147 -2.880080 20 6 0 0.439723 1.158466 -1.100644 21 1 0 1.518856 1.182602 -0.796171 22 6 0 -0.062257 2.607155 -1.342303 23 1 0 0.693222 3.370898 -1.008430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510820 0.000000 3 C 2.401501 2.582892 0.000000 4 C 1.345613 2.392001 1.501816 0.000000 5 H 1.093849 2.264797 3.452859 2.179539 0.000000 6 H 2.174464 3.445360 2.251295 1.095203 2.631797 7 H 3.355962 3.699252 1.117179 2.179135 4.330919 8 H 2.199756 1.117544 3.699956 3.359238 2.492683 9 C 2.856405 2.506931 1.538141 2.460040 3.853026 10 H 3.834843 3.205009 2.169860 3.423170 4.868829 11 H 3.352311 3.322671 2.189453 2.813982 4.203643 12 C 2.421066 1.533909 2.509467 2.802194 3.230551 13 H 3.418592 2.197590 3.337627 3.858172 4.176692 14 H 2.606410 2.155323 3.192084 3.102167 3.122307 15 C 2.921565 2.555778 3.477927 3.379699 3.457319 16 C 3.609448 3.605800 2.610936 3.128570 4.460481 17 O 3.638329 3.613531 3.543366 3.602055 4.244158 18 O 4.618978 4.769712 3.323118 3.901863 5.437117 19 O 3.453567 3.160545 4.554404 4.187231 3.643878 20 C 2.456142 1.533408 2.509437 2.836672 3.319330 21 H 3.456384 2.210344 3.314719 3.880791 4.271254 22 C 2.892220 2.532416 1.533078 2.490988 3.930598 23 H 3.881220 3.263939 2.163965 3.447426 4.947489 6 7 8 9 10 6 H 0.000000 7 H 2.455656 0.000000 8 H 4.339835 4.815896 0.000000 9 C 3.281298 2.211099 3.496377 0.000000 10 H 4.233437 2.574784 4.119792 1.120384 0.000000 11 H 3.350304 2.504996 4.245163 1.116025 1.803366 12 C 3.791013 3.494186 2.211563 1.525532 2.179405 13 H 4.874648 4.263543 2.530631 2.191413 2.319512 14 H 3.914698 4.090586 2.551777 2.173879 2.975815 15 C 4.193335 4.314544 2.847498 4.262004 4.644185 16 C 3.680756 2.879302 4.435192 3.867673 4.032707 17 O 4.179980 4.054043 4.147680 4.690904 4.980959 18 O 4.194386 3.181603 5.636554 4.668563 4.733947 19 O 4.920657 5.427070 3.044481 5.256431 5.709713 20 C 3.869191 3.493080 2.177954 2.888138 3.190605 21 H 4.936101 4.234256 2.528735 3.340790 3.321019 22 C 3.352609 2.191178 3.503380 2.421414 2.564806 23 H 4.277219 2.533385 4.171267 2.586242 2.219632 11 12 13 14 15 11 H 0.000000 12 C 2.186817 0.000000 13 H 2.870355 1.116319 0.000000 14 H 2.303935 1.122364 1.806442 0.000000 15 C 5.243457 3.889823 4.300770 4.690770 0.000000 16 C 4.750610 4.348161 4.874562 5.258053 2.294566 17 O 5.624781 4.753699 5.246347 5.603643 1.419752 18 O 5.429711 5.389365 5.926459 6.276659 3.410019 19 O 6.194472 4.636818 5.002816 5.290070 1.208059 20 C 3.941505 2.503245 2.838413 3.461388 1.543882 21 H 4.439209 2.829416 2.708540 3.859718 2.179433 22 C 3.413504 2.918313 3.403517 3.900953 2.439380 23 H 3.576549 3.262219 3.447440 4.325441 3.258584 16 17 18 19 20 16 C 0.000000 17 O 1.396073 0.000000 18 O 1.214422 2.210430 0.000000 19 O 3.396305 2.226591 4.411031 0.000000 20 C 2.427801 2.435723 3.628171 2.535802 0.000000 21 H 3.086791 3.074263 4.207320 2.978931 1.121524 22 C 1.540224 2.434941 2.524109 3.634108 1.552122 23 H 2.176138 3.192816 2.858049 4.441133 2.228816 21 22 23 21 H 0.000000 22 C 2.197164 0.000000 23 H 2.348481 1.124955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085115 0.862531 1.326180 2 6 0 -1.179036 1.234880 -0.135022 3 6 0 -0.988529 -1.304652 0.296035 4 6 0 -0.991065 -0.462709 1.539649 5 1 0 -1.161076 1.638428 2.093460 6 1 0 -0.970960 -0.951701 2.519421 7 1 0 -0.901522 -2.393052 0.532480 8 1 0 -1.230927 2.339311 -0.297639 9 6 0 -2.271662 -0.992871 -0.492786 10 1 0 -2.196067 -1.481706 -1.498065 11 1 0 -3.157751 -1.429460 0.026586 12 6 0 -2.429008 0.515554 -0.657533 13 1 0 -2.631740 0.785532 -1.721573 14 1 0 -3.301179 0.868866 -0.045823 15 6 0 1.375216 1.195086 -0.213860 16 6 0 1.577980 -1.089050 -0.132372 17 8 0 2.250268 0.116096 0.078985 18 8 0 2.230995 -2.094191 0.062782 19 8 0 1.791909 2.294932 0.062025 20 6 0 0.062882 0.672329 -0.836818 21 1 0 0.065648 0.910980 -1.932652 22 6 0 0.141794 -0.865490 -0.641960 23 1 0 0.019463 -1.415544 -1.615613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3124035 0.8651203 0.6502951 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 471.8533089165 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= 0.999797 -0.012774 -0.003402 0.015184 Ang= -2.31 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) = -0.154890749008 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.001046306 0.002467852 0.002818929 2 6 -0.002982726 -0.000280481 -0.007206333 3 6 -0.000360266 -0.000348258 -0.003392534 4 6 -0.000135439 -0.001431630 0.001838892 5 1 0.001162385 0.000396979 -0.001925612 6 1 0.001329516 -0.000258194 -0.001560871 7 1 0.000036348 0.000791514 0.000440157 8 1 -0.001142739 -0.000237927 0.001212067 9 6 0.000803703 0.000843971 0.001658393 10 1 -0.000182959 0.000808153 0.002032040 11 1 -0.001666913 -0.000534601 0.000092940 12 6 -0.000763646 -0.000405611 0.000652544 13 1 0.001285353 0.000458256 -0.001388156 14 1 0.001445580 0.000105085 0.001141670 15 6 -0.002950848 0.038548968 0.012449400 16 6 0.003006636 -0.011121507 0.022973783 17 8 0.001603535 -0.008682258 0.020231982 18 8 -0.003676067 0.010109938 -0.005664588 19 8 0.003486536 -0.017638367 -0.005506433 20 6 -0.001683892 -0.001098296 -0.016648139 21 1 -0.001820267 -0.003463949 0.000594392 22 6 0.002058366 -0.006998981 -0.021138249 23 1 0.000101498 -0.002030654 -0.003706274 ------------------------------------------------------------------- Cartesian Forces: Max 0.038548968 RMS 0.007839389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023508577 RMS 0.003642386 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.12D-03 DEPred=-8.17D-03 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 4.7857D+00 1.1563D+00 Trust test= 5.04D-01 RLast= 3.85D-01 DXMaxT set to 2.85D+00 ITU= 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00253 0.00293 0.00512 0.00688 Eigenvalues --- 0.01118 0.01199 0.01454 0.02047 0.02495 Eigenvalues --- 0.02845 0.03653 0.04316 0.04411 0.04569 Eigenvalues --- 0.04684 0.04855 0.05059 0.05105 0.05319 Eigenvalues --- 0.05679 0.06421 0.07138 0.07747 0.07899 Eigenvalues --- 0.07991 0.08090 0.08699 0.09282 0.09975 Eigenvalues --- 0.12323 0.14875 0.15717 0.15937 0.18058 Eigenvalues --- 0.20634 0.22198 0.22712 0.23993 0.24475 Eigenvalues --- 0.24870 0.25389 0.26665 0.27127 0.29325 Eigenvalues --- 0.29637 0.30193 0.34075 0.36559 0.37052 Eigenvalues --- 0.37215 0.37224 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37306 0.39482 0.41980 0.46118 Eigenvalues --- 0.62258 0.95908 1.07239 RFO step: Lambda=-4.72167193D-03 EMin= 2.36527829D-03 Quartic linear search produced a step of -0.28413. Iteration 1 RMS(Cart)= 0.03771845 RMS(Int)= 0.00097271 Iteration 2 RMS(Cart)= 0.00104126 RMS(Int)= 0.00026875 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00026875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85504 -0.00303 -0.00117 -0.00648 -0.00762 2.84742 R2 2.54284 -0.00268 -0.00082 -0.00445 -0.00528 2.53757 R3 2.06708 -0.00081 -0.00087 -0.00106 -0.00193 2.06515 R4 2.11185 0.00002 -0.00080 0.00137 0.00057 2.11242 R5 2.89867 0.00113 0.00118 0.00214 0.00341 2.90208 R6 2.89772 -0.00245 0.00113 -0.00652 -0.00528 2.89244 R7 2.83802 -0.00109 -0.00195 -0.00038 -0.00236 2.83566 R8 2.11116 0.00061 0.00036 0.00151 0.00187 2.11304 R9 2.90667 0.00283 0.00516 0.00060 0.00580 2.91246 R10 2.89710 0.00030 0.00093 0.00293 0.00363 2.90073 R11 2.06963 -0.00085 -0.00054 -0.00147 -0.00201 2.06763 R12 2.11722 0.00066 0.00073 0.00098 0.00171 2.11893 R13 2.10898 0.00114 0.00030 0.00282 0.00312 2.11210 R14 2.88284 0.00033 0.00162 -0.00016 0.00163 2.88447 R15 2.10954 0.00053 -0.00007 0.00201 0.00194 2.11148 R16 2.12096 -0.00027 0.00014 -0.00014 0.00000 2.12096 R17 2.68294 -0.01753 0.00944 -0.05556 -0.04572 2.63722 R18 2.28290 0.01870 0.00617 0.02805 0.03423 2.31713 R19 2.91751 -0.02301 -0.03122 -0.02381 -0.05529 2.86223 R20 2.63820 -0.00485 -0.00019 0.00132 0.00162 2.63981 R21 2.29493 0.01190 0.00665 0.00175 0.00840 2.30333 R22 2.91060 -0.02351 -0.04111 -0.00401 -0.04518 2.86543 R23 2.11937 -0.00166 -0.00555 0.00174 -0.00381 2.11557 R24 2.93309 -0.00552 -0.00333 -0.00166 -0.00567 2.92742 R25 2.12586 -0.00241 0.00078 -0.00127 -0.00049 2.12537 A1 1.98286 0.00062 0.00000 0.00374 0.00366 1.98652 A2 2.09356 -0.00037 -0.00006 -0.00256 -0.00305 2.09051 A3 2.20454 -0.00017 -0.00067 0.00252 0.00141 2.20595 A4 1.96837 -0.00020 -0.00115 -0.00026 -0.00152 1.96685 A5 1.83852 0.00087 -0.00580 0.01803 0.01229 1.85081 A6 1.87746 -0.00073 0.00008 0.00422 0.00441 1.88187 A7 1.95632 -0.00069 0.00273 -0.00820 -0.00533 1.95099 A8 1.91088 0.00053 -0.00167 0.00622 0.00459 1.91547 A9 1.90927 0.00022 0.00585 -0.02016 -0.01458 1.89469 A10 1.95093 0.00027 -0.00160 0.00063 -0.00110 1.94983 A11 1.88559 0.00069 -0.00149 -0.00015 -0.00147 1.88413 A12 1.92549 -0.00161 -0.00058 -0.01453 -0.01515 1.91033 A13 1.95087 -0.00070 0.00045 -0.00159 -0.00106 1.94981 A14 1.92960 0.00050 0.00171 -0.00053 0.00130 1.93090 A15 1.81647 0.00086 0.00163 0.01688 0.01822 1.83470 A16 2.00521 -0.00016 0.00074 -0.00238 -0.00173 2.00348 A17 2.19312 0.00013 0.00005 0.00443 0.00413 2.19726 A18 2.08341 0.00008 -0.00161 0.00095 -0.00101 2.08240 A19 1.89170 0.00093 0.00166 0.00799 0.00979 1.90149 A20 1.92237 0.00054 0.00211 -0.00622 -0.00409 1.91828 A21 1.91968 -0.00165 -0.00261 -0.00053 -0.00342 1.91626 A22 1.87596 -0.00043 -0.00140 -0.00051 -0.00193 1.87403 A23 1.91929 0.00007 -0.00085 0.00259 0.00176 1.92105 A24 1.93390 0.00058 0.00113 -0.00304 -0.00181 1.93210 A25 1.92075 -0.00011 0.00068 0.00150 0.00196 1.92271 A26 1.93828 -0.00011 0.00144 -0.00891 -0.00745 1.93083 A27 1.87545 0.00011 -0.00214 0.00780 0.00575 1.88120 A28 1.93992 0.00002 0.00065 -0.00339 -0.00264 1.93728 A29 1.90981 0.00012 -0.00055 0.00336 0.00281 1.91262 A30 1.87784 -0.00003 -0.00024 0.00017 -0.00008 1.87775 A31 2.01774 0.00102 0.00992 -0.00960 0.00073 2.01846 A32 1.92816 -0.00006 -0.00851 0.02080 0.01150 1.93965 A33 2.33729 -0.00096 -0.00155 -0.01124 -0.01235 2.32494 A34 2.01663 0.00468 0.00235 -0.00026 0.00240 2.01903 A35 1.95392 -0.00461 -0.00276 -0.01875 -0.02198 1.93194 A36 2.31135 -0.00008 -0.00043 0.01866 0.01848 2.32983 A37 1.90500 0.00347 -0.00075 0.01318 0.01232 1.91732 A38 1.96010 -0.00154 -0.00648 0.00820 0.00264 1.96274 A39 1.95101 -0.00009 0.00483 -0.01992 -0.01530 1.93571 A40 1.92538 0.00117 -0.00038 0.00016 -0.00061 1.92477 A41 1.89664 0.00002 0.00014 -0.00782 -0.00794 1.88870 A42 1.81482 -0.00028 0.00269 -0.00722 -0.00521 1.80961 A43 1.91068 0.00073 -0.00094 0.02849 0.02804 1.93872 A44 2.03027 -0.00215 0.00324 -0.03230 -0.02880 2.00148 A45 1.89985 -0.00001 0.00116 0.00148 0.00274 1.90259 A46 1.88526 0.00134 -0.00139 0.01796 0.01648 1.90174 A47 1.80570 0.00174 0.00566 0.00927 0.01458 1.82028 A48 1.89313 -0.00050 -0.00560 0.00673 0.00150 1.89463 A49 1.95009 -0.00048 -0.00322 -0.00406 -0.00739 1.94270 D1 -3.11668 0.00006 0.00454 -0.01268 -0.00803 -3.12471 D2 1.02752 0.00044 0.00569 -0.01453 -0.00884 1.01868 D3 -1.00783 0.00010 0.00180 -0.00222 -0.00023 -1.00806 D4 0.09215 -0.00105 0.01351 -0.06864 -0.05509 0.03707 D5 -2.04684 -0.00067 0.01466 -0.07048 -0.05589 -2.10273 D6 2.20100 -0.00101 0.01077 -0.05817 -0.04729 2.15371 D7 0.00675 -0.00019 -0.00256 0.00403 0.00141 0.00815 D8 -3.07658 -0.00116 0.00972 -0.05671 -0.04727 -3.12384 D9 3.07604 0.00099 -0.01217 0.06397 0.05195 3.12799 D10 -0.00729 0.00003 0.00012 0.00323 0.00328 -0.00401 D11 -1.05700 0.00042 -0.00737 0.03536 0.02800 -1.02900 D12 3.07055 0.00054 -0.00969 0.04480 0.03513 3.10568 D13 1.02115 0.00057 -0.00892 0.04487 0.03595 1.05710 D14 3.07946 0.00050 -0.00373 0.02859 0.02490 3.10436 D15 0.92383 0.00062 -0.00605 0.03803 0.03203 0.95586 D16 -1.12557 0.00065 -0.00527 0.03810 0.03285 -1.09272 D17 0.95653 0.00013 -0.00763 0.04013 0.03252 0.98905 D18 -1.19910 0.00025 -0.00995 0.04957 0.03965 -1.15945 D19 3.03468 0.00028 -0.00917 0.04964 0.04047 3.07515 D20 -1.00314 0.00026 0.00159 -0.02232 -0.02026 -1.02340 D21 -3.14031 0.00143 0.00267 -0.00338 -0.00070 -3.14101 D22 1.01254 -0.00027 0.00080 -0.02619 -0.02551 0.98704 D23 1.14148 -0.00012 -0.00076 -0.01623 -0.01653 1.12495 D24 -0.99569 0.00105 0.00031 0.00271 0.00302 -0.99266 D25 -3.12602 -0.00065 -0.00156 -0.02011 -0.02178 3.13538 D26 -2.99161 -0.00049 0.00543 -0.03555 -0.02960 -3.02122 D27 1.15441 0.00068 0.00651 -0.01661 -0.01005 1.14435 D28 -0.97593 -0.00102 0.00464 -0.03943 -0.03486 -1.01078 D29 3.13464 -0.00020 0.00112 -0.00380 -0.00279 3.13185 D30 -0.06127 0.00070 -0.01025 0.05296 0.04261 -0.01866 D31 -0.99506 -0.00044 -0.00036 -0.00550 -0.00586 -1.00092 D32 2.09221 0.00046 -0.01173 0.05126 0.03955 2.13175 D33 0.98001 0.00013 0.00046 0.00695 0.00711 0.98712 D34 -2.21590 0.00103 -0.01090 0.06370 0.05251 -2.16339 D35 2.97653 -0.00027 -0.00432 0.03237 0.02802 3.00455 D36 -1.25880 0.00006 -0.00382 0.03292 0.02908 -1.22971 D37 0.87770 0.00006 -0.00275 0.02462 0.02188 0.89958 D38 -1.15314 0.00008 -0.00706 0.03202 0.02493 -1.12821 D39 0.89472 0.00042 -0.00656 0.03257 0.02600 0.92071 D40 3.03122 0.00041 -0.00548 0.02427 0.01879 3.05001 D41 0.92976 0.00084 -0.00379 0.04070 0.03700 0.96676 D42 2.97762 0.00117 -0.00329 0.04124 0.03807 3.01569 D43 -1.16907 0.00117 -0.00222 0.03294 0.03087 -1.13820 D44 1.14777 0.00027 0.01234 -0.03973 -0.02774 1.12003 D45 -0.88238 -0.00061 0.00207 -0.03245 -0.03033 -0.91271 D46 -3.00295 -0.00083 0.00612 -0.03918 -0.03301 -3.03596 D47 -1.01921 0.00071 0.01360 -0.02993 -0.01670 -1.03591 D48 -3.04935 -0.00017 0.00333 -0.02265 -0.01929 -3.06865 D49 1.11326 -0.00039 0.00737 -0.02938 -0.02197 1.09129 D50 -3.11652 0.00079 0.01122 -0.03756 -0.02685 3.13982 D51 1.13652 -0.00010 0.00094 -0.03028 -0.02945 1.10708 D52 -0.98405 -0.00031 0.00499 -0.03701 -0.03212 -1.01617 D53 0.11818 -0.00063 0.00640 -0.03914 -0.03266 0.08552 D54 2.27285 -0.00083 0.00917 -0.05180 -0.04261 2.23024 D55 -1.93884 -0.00078 0.00893 -0.05154 -0.04256 -1.98139 D56 -1.96388 -0.00080 0.00648 -0.05025 -0.04369 -2.00757 D57 0.19079 -0.00099 0.00926 -0.06292 -0.05364 0.13715 D58 2.26229 -0.00094 0.00902 -0.06265 -0.05359 2.20870 D59 2.24785 -0.00067 0.00804 -0.04936 -0.04129 2.20656 D60 -1.88067 -0.00087 0.01082 -0.06203 -0.05123 -1.93190 D61 0.19083 -0.00082 0.01058 -0.06176 -0.05118 0.13965 D62 3.01275 0.00008 -0.01903 0.08258 0.06445 3.07720 D63 -0.13059 0.00061 -0.01007 0.06098 0.05133 -0.07925 D64 2.25948 -0.00111 0.01259 -0.08822 -0.07550 2.18399 D65 -1.85607 -0.00227 0.01442 -0.11378 -0.09888 -1.95495 D66 0.17787 -0.00155 0.01475 -0.08824 -0.07294 0.10494 D67 -0.88429 -0.00044 0.02356 -0.11525 -0.09170 -0.97599 D68 1.28335 -0.00160 0.02539 -0.14080 -0.11509 1.16826 D69 -2.96590 -0.00089 0.02573 -0.11527 -0.08914 -3.05503 D70 3.12014 -0.00033 -0.01133 -0.01483 -0.02542 3.09472 D71 0.02617 -0.00011 -0.00025 -0.00897 -0.00892 0.01725 D72 -1.99732 -0.00099 0.00189 -0.03656 -0.03409 -2.03141 D73 0.08458 -0.00096 0.00933 -0.04604 -0.03655 0.04803 D74 2.15754 -0.00085 0.00591 -0.04288 -0.03682 2.12071 D75 1.20250 -0.00085 0.01530 -0.02841 -0.01262 1.18988 D76 -2.99879 -0.00082 0.02273 -0.03788 -0.01508 -3.01387 D77 -0.92583 -0.00071 0.01931 -0.03472 -0.01536 -0.94119 D78 -0.08515 0.00080 -0.00214 0.03992 0.03787 -0.04728 D79 -2.25466 0.00233 -0.01000 0.07187 0.06202 -2.19264 D80 1.99539 0.00216 -0.00508 0.06064 0.05552 2.05091 D81 2.01998 -0.00058 -0.00843 0.04552 0.03767 2.05765 D82 -0.14953 0.00095 -0.01630 0.07747 0.06182 -0.08771 D83 -2.18267 0.00078 -0.01138 0.06624 0.05532 -2.12735 D84 -2.23911 -0.00036 -0.00732 0.04559 0.03844 -2.20067 D85 1.87457 0.00117 -0.01518 0.07755 0.06259 1.93716 D86 -0.15856 0.00100 -0.01026 0.06631 0.05609 -0.10248 Item Value Threshold Converged? Maximum Force 0.023509 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.221424 0.001800 NO RMS Displacement 0.037657 0.001200 NO Predicted change in Energy=-4.049069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867856 0.505761 -0.568800 2 6 0 -0.449972 0.462547 -0.060715 3 6 0 -1.333150 2.841815 -0.528390 4 6 0 -2.321948 1.747343 -0.804267 5 1 0 -2.428384 -0.424082 -0.693198 6 1 0 -3.323433 2.007377 -1.160010 7 1 0 -1.760265 3.850999 -0.750709 8 1 0 -0.085527 -0.579930 0.112478 9 6 0 -0.889770 2.721724 0.942772 10 1 0 -0.047019 3.437626 1.128637 11 1 0 -1.730698 3.013422 1.618753 12 6 0 -0.436509 1.292971 1.231042 13 1 0 0.579470 1.281332 1.695921 14 1 0 -1.146353 0.811959 1.955230 15 6 0 0.359576 0.502165 -2.458848 16 6 0 -0.254942 2.667767 -2.853485 17 8 0 0.014196 1.429983 -3.442435 18 8 0 -0.519576 3.573477 -3.625041 19 8 0 0.549883 -0.643214 -2.853037 20 6 0 0.439699 1.156296 -1.095109 21 1 0 1.510270 1.152944 -0.767747 22 6 0 -0.060108 2.600028 -1.351263 23 1 0 0.715389 3.359357 -1.056361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506789 0.000000 3 C 2.396809 2.580628 0.000000 4 C 1.342822 2.389113 1.500567 0.000000 5 H 1.092828 2.258375 3.448591 2.176867 0.000000 6 H 2.173266 3.442634 2.248657 1.094141 2.632683 7 H 3.351908 3.697914 1.118171 2.178010 4.327356 8 H 2.195350 1.117844 3.698056 3.355324 2.482415 9 C 2.855171 2.510834 1.541208 2.460224 3.865207 10 H 3.846112 3.229245 2.180564 3.430522 4.889046 11 H 3.330550 3.311772 2.190368 2.797063 4.200990 12 C 2.430615 1.535715 2.509678 2.811373 3.258609 13 H 3.423431 2.194523 3.322767 3.858281 4.202798 14 H 2.642925 2.161266 3.213032 3.141941 3.191485 15 C 2.921258 2.531399 3.473609 3.388019 3.427561 16 C 3.534905 3.563790 2.568831 3.052702 4.353185 17 O 3.557258 3.547874 3.507174 3.538109 4.118502 18 O 4.535344 4.731505 3.284278 3.813145 5.312224 19 O 3.518998 3.165356 4.592954 4.261412 3.685512 20 C 2.454589 1.530612 2.511003 2.839122 3.299246 21 H 3.445311 2.195243 3.315813 3.878213 4.243297 22 C 2.875093 2.527119 1.534998 2.478345 3.897053 23 H 3.879933 3.277329 2.177870 3.447834 4.932505 6 7 8 9 10 6 H 0.000000 7 H 2.451523 0.000000 8 H 4.335599 4.814870 0.000000 9 C 3.294647 2.213798 3.498159 0.000000 10 H 4.244809 2.576438 4.144251 1.121289 0.000000 11 H 3.357150 2.513316 4.229377 1.117675 1.804144 12 C 3.815998 3.496166 2.209554 1.526395 2.182140 13 H 4.890413 4.250123 2.532550 2.191034 2.316010 14 H 3.984147 4.115186 2.541346 2.176720 2.964104 15 C 4.185356 4.315804 2.825025 4.249509 4.653203 16 C 3.566456 2.843889 4.401498 3.849348 4.061183 17 O 4.084436 4.031801 4.084985 4.660020 4.992902 18 O 4.048538 3.142947 5.604305 4.661270 4.779039 19 O 4.989445 5.473073 3.033485 5.272910 5.732650 20 C 3.858719 3.495694 2.179131 2.893270 3.222795 21 H 4.924288 4.239834 2.514800 3.338733 3.352788 22 C 3.322213 2.194568 3.500760 2.442487 2.617565 23 H 4.260361 2.542440 4.186363 2.641901 2.315514 11 12 13 14 15 11 H 0.000000 12 C 2.187509 0.000000 13 H 2.888419 1.117346 0.000000 14 H 2.302415 1.122362 1.807212 0.000000 15 C 5.225178 3.856737 4.232915 4.674172 0.000000 16 C 4.722101 4.313513 4.828617 5.230906 2.285433 17 O 5.582791 4.697158 5.171492 5.555503 1.395556 18 O 5.410901 5.365552 5.896988 6.257655 3.400863 19 O 6.210390 4.626174 4.939410 5.302280 1.226171 20 C 3.940125 2.489458 2.797324 3.455242 1.514626 21 H 4.434031 2.793692 2.636766 3.819492 2.146494 22 C 3.432602 2.918626 3.381324 3.912801 2.409131 23 H 3.641324 3.290750 3.451335 4.361765 3.202674 16 17 18 19 20 16 C 0.000000 17 O 1.396928 0.000000 18 O 1.218868 2.216489 0.000000 19 O 3.407395 2.220923 4.418169 0.000000 20 C 2.420528 2.401228 3.628157 2.518072 0.000000 21 H 3.124255 3.077165 4.259505 2.914955 1.119509 22 C 1.516318 2.397399 2.515706 3.625746 1.549123 23 H 2.156269 3.147618 2.858164 4.390445 2.220582 21 22 23 21 H 0.000000 22 C 2.213737 0.000000 23 H 2.362920 1.124697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037706 0.789346 1.380226 2 6 0 -1.138609 1.256231 -0.048847 3 6 0 -1.011088 -1.307276 0.219123 4 6 0 -0.977566 -0.545678 1.511618 5 1 0 -1.038849 1.521322 2.191696 6 1 0 -0.917181 -1.095254 2.455791 7 1 0 -0.948269 -2.410917 0.387452 8 1 0 -1.170116 2.370117 -0.137402 9 6 0 -2.300849 -0.917023 -0.528903 10 1 0 -2.274604 -1.363402 -1.557176 11 1 0 -3.189908 -1.343358 -0.002584 12 6 0 -2.405568 0.603030 -0.620306 13 1 0 -2.575473 0.929949 -1.675160 14 1 0 -3.278765 0.957328 -0.010635 15 6 0 1.386526 1.170188 -0.204643 16 6 0 1.524320 -1.110279 -0.143912 17 8 0 2.206419 0.083554 0.102889 18 8 0 2.163079 -2.131662 0.041559 19 8 0 1.856705 2.275871 0.040086 20 6 0 0.074555 0.711290 -0.806504 21 1 0 0.051469 1.029640 -1.879547 22 6 0 0.135200 -0.831815 -0.684304 23 1 0 0.036789 -1.325619 -1.689996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3106944 0.8770392 0.6565144 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 472.8951274957 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= 0.999797 -0.017122 -0.002494 0.010340 Ang= -2.31 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) = -0.158767799290 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 0.001241730 -0.001080114 0.001158753 2 6 -0.002699928 -0.000174818 -0.000358095 3 6 0.000696134 0.001252370 0.001784616 4 6 -0.001479606 0.000942693 -0.000848249 5 1 -0.000107466 -0.000203037 -0.000443198 6 1 -0.000003172 -0.000210078 -0.000221677 7 1 0.000751138 0.000324596 0.000641523 8 1 -0.000863258 -0.000296539 0.000865222 9 6 0.000977775 0.000561678 -0.001322723 10 1 -0.000839215 -0.000046406 0.000463868 11 1 -0.000913861 -0.000653222 -0.000643313 12 6 -0.001242752 -0.000576897 0.000862300 13 1 0.000715945 0.000394175 -0.001271777 14 1 0.001408824 0.000276464 0.000451333 15 6 0.002956900 -0.012279075 -0.003151361 16 6 0.003944792 -0.001033701 0.005860847 17 8 -0.001308630 -0.001256601 -0.001794553 18 8 -0.002503169 0.001026247 0.000275632 19 8 -0.001159335 0.012518995 0.004420402 20 6 0.000662604 0.000738802 -0.004461619 21 1 0.000265456 -0.000296894 0.001942976 22 6 0.000268067 0.001266905 -0.002684642 23 1 -0.000768972 -0.001195544 -0.001526264 ------------------------------------------------------------------- Cartesian Forces: Max 0.012518995 RMS 0.002654869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013295127 RMS 0.001243312 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.88D-03 DEPred=-4.05D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.7857D+00 1.2323D+00 Trust test= 9.58D-01 RLast= 4.11D-01 DXMaxT set to 2.85D+00 ITU= 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00258 0.00288 0.00506 0.00674 Eigenvalues --- 0.01150 0.01201 0.01454 0.02047 0.02488 Eigenvalues --- 0.02862 0.03662 0.04353 0.04424 0.04579 Eigenvalues --- 0.04684 0.04914 0.05052 0.05086 0.05300 Eigenvalues --- 0.05670 0.06445 0.07172 0.07785 0.07877 Eigenvalues --- 0.07979 0.08043 0.08701 0.09344 0.09919 Eigenvalues --- 0.12287 0.14971 0.15731 0.15987 0.18115 Eigenvalues --- 0.20665 0.22206 0.22792 0.24195 0.24584 Eigenvalues --- 0.25090 0.25878 0.26898 0.27245 0.29256 Eigenvalues --- 0.29617 0.30389 0.34044 0.36037 0.37156 Eigenvalues --- 0.37213 0.37225 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37440 0.38551 0.41102 0.44255 Eigenvalues --- 0.60319 1.01923 1.10327 RFO step: Lambda=-2.58808486D-03 EMin= 2.37945944D-03 Quartic linear search produced a step of 0.14050. Iteration 1 RMS(Cart)= 0.04826835 RMS(Int)= 0.00347965 Iteration 2 RMS(Cart)= 0.00307287 RMS(Int)= 0.00101830 Iteration 3 RMS(Cart)= 0.00002455 RMS(Int)= 0.00101788 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00101788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84742 -0.00068 -0.00107 -0.00310 -0.00415 2.84327 R2 2.53757 0.00133 -0.00074 0.00208 0.00126 2.53882 R3 2.06515 0.00028 -0.00027 0.00167 0.00139 2.06654 R4 2.11242 0.00013 0.00008 0.00148 0.00156 2.11398 R5 2.90208 0.00000 0.00048 -0.00122 -0.00077 2.90132 R6 2.89244 0.00207 -0.00074 0.00912 0.00823 2.90066 R7 2.83566 0.00107 -0.00033 0.00046 0.00004 2.83570 R8 2.11304 -0.00012 0.00026 0.00092 0.00119 2.11422 R9 2.91246 -0.00152 0.00081 -0.00391 -0.00289 2.90957 R10 2.90073 0.00044 0.00051 0.00785 0.00839 2.90911 R11 2.06763 0.00003 -0.00028 0.00074 0.00046 2.06808 R12 2.11893 -0.00058 0.00024 -0.00072 -0.00048 2.11845 R13 2.11210 0.00013 0.00044 0.00169 0.00213 2.11423 R14 2.88447 0.00003 0.00023 0.00037 0.00087 2.88534 R15 2.11148 0.00012 0.00027 0.00194 0.00222 2.11369 R16 2.12096 -0.00072 0.00000 -0.00150 -0.00150 2.11946 R17 2.63722 0.00046 -0.00642 0.00993 0.00284 2.64006 R18 2.31713 -0.01330 0.00481 -0.03169 -0.02688 2.29025 R19 2.86223 -0.00099 -0.00777 -0.01995 -0.02960 2.83263 R20 2.63981 0.00167 0.00023 -0.00809 -0.00641 2.63340 R21 2.30333 0.00113 0.00118 0.00830 0.00948 2.31280 R22 2.86543 -0.00481 -0.00635 -0.01853 -0.02324 2.84219 R23 2.11557 0.00082 -0.00053 0.00304 0.00250 2.11807 R24 2.92742 -0.00044 -0.00080 -0.00416 -0.00561 2.92181 R25 2.12537 -0.00174 -0.00007 -0.00541 -0.00548 2.11989 A1 1.98652 -0.00008 0.00051 0.00305 0.00356 1.99008 A2 2.09051 0.00017 -0.00043 -0.00168 -0.00220 2.08831 A3 2.20595 -0.00009 0.00020 -0.00167 -0.00155 2.20439 A4 1.96685 -0.00029 -0.00021 -0.00051 -0.00087 1.96597 A5 1.85081 0.00038 0.00173 0.01061 0.01247 1.86329 A6 1.88187 0.00028 0.00062 0.00735 0.00803 1.88990 A7 1.95099 -0.00019 -0.00075 -0.01255 -0.01308 1.93791 A8 1.91547 0.00038 0.00065 0.00716 0.00784 1.92331 A9 1.89469 -0.00057 -0.00205 -0.01195 -0.01446 1.88023 A10 1.94983 0.00015 -0.00015 0.00371 0.00345 1.95328 A11 1.88413 0.00026 -0.00021 -0.00042 -0.00057 1.88356 A12 1.91033 -0.00007 -0.00213 -0.00986 -0.01190 1.89844 A13 1.94981 -0.00024 -0.00015 -0.00649 -0.00652 1.94329 A14 1.93090 0.00000 0.00018 0.00040 0.00069 1.93159 A15 1.83470 -0.00010 0.00256 0.01292 0.01519 1.84989 A16 2.00348 -0.00037 -0.00024 -0.00537 -0.00577 1.99772 A17 2.19726 -0.00003 0.00058 0.00232 0.00281 2.20007 A18 2.08240 0.00040 -0.00014 0.00282 0.00259 2.08499 A19 1.90149 -0.00024 0.00137 0.00202 0.00348 1.90497 A20 1.91828 -0.00021 -0.00057 -0.00549 -0.00603 1.91225 A21 1.91626 0.00033 -0.00048 0.00115 0.00042 1.91668 A22 1.87403 0.00018 -0.00027 0.00243 0.00214 1.87616 A23 1.92105 0.00007 0.00025 0.00418 0.00444 1.92549 A24 1.93210 -0.00013 -0.00025 -0.00419 -0.00436 1.92774 A25 1.92271 -0.00001 0.00027 -0.00082 -0.00108 1.92162 A26 1.93083 -0.00023 -0.00105 -0.00910 -0.01006 1.92077 A27 1.88120 0.00015 0.00081 0.00705 0.00799 1.88920 A28 1.93728 -0.00001 -0.00037 -0.00601 -0.00628 1.93100 A29 1.91262 0.00007 0.00040 0.00761 0.00810 1.92072 A30 1.87775 0.00003 -0.00001 0.00191 0.00187 1.87963 A31 2.01846 0.00055 0.00010 0.00325 0.00451 2.02297 A32 1.93965 -0.00039 0.00162 -0.00398 -0.00611 1.93354 A33 2.32494 -0.00015 -0.00174 0.00161 0.00104 2.32598 A34 2.01903 0.00044 0.00034 0.01114 0.00405 2.02307 A35 1.93194 0.00139 -0.00309 0.01064 0.00319 1.93513 A36 2.32983 -0.00177 0.00260 -0.00821 -0.01267 2.31716 A37 1.91732 -0.00145 0.00173 -0.00239 -0.00083 1.91649 A38 1.96274 -0.00006 0.00037 0.01010 0.01161 1.97435 A39 1.93571 -0.00013 -0.00215 -0.00233 -0.00472 1.93099 A40 1.92477 -0.00044 -0.00009 -0.00771 -0.00771 1.91706 A41 1.88870 0.00015 -0.00112 -0.00413 -0.00513 1.88358 A42 1.80961 0.00057 -0.00073 0.01475 0.01250 1.82210 A43 1.93872 -0.00003 0.00394 -0.00981 -0.00567 1.93305 A44 2.00148 -0.00038 -0.00405 -0.01217 -0.01618 1.98530 A45 1.90259 0.00041 0.00038 0.00590 0.00598 1.90857 A46 1.90174 -0.00010 0.00232 -0.00393 -0.00154 1.90020 A47 1.82028 -0.00004 0.00205 -0.00746 -0.00498 1.81530 A48 1.89463 0.00006 0.00021 0.01113 0.01136 1.90599 A49 1.94270 0.00006 -0.00104 0.00697 0.00558 1.94828 D1 -3.12471 -0.00044 -0.00113 -0.01012 -0.01102 -3.13573 D2 1.01868 -0.00029 -0.00124 -0.00142 -0.00269 1.01599 D3 -1.00806 0.00005 -0.00003 0.00357 0.00385 -1.00421 D4 0.03707 -0.00049 -0.00774 0.00489 -0.00271 0.03435 D5 -2.10273 -0.00034 -0.00785 0.01359 0.00562 -2.09711 D6 2.15371 -0.00001 -0.00664 0.01857 0.01216 2.16587 D7 0.00815 -0.00020 0.00020 -0.00812 -0.00786 0.00029 D8 -3.12384 -0.00004 -0.00664 0.02017 0.01349 -3.11035 D9 3.12799 -0.00014 0.00730 -0.02430 -0.01683 3.11116 D10 -0.00401 0.00002 0.00046 0.00400 0.00453 0.00052 D11 -1.02900 0.00008 0.00393 0.02717 0.03116 -0.99784 D12 3.10568 0.00025 0.00494 0.04157 0.04658 -3.13092 D13 1.05710 0.00026 0.00505 0.04017 0.04526 1.10236 D14 3.10436 0.00030 0.00350 0.02833 0.03195 3.13632 D15 0.95586 0.00047 0.00450 0.04273 0.04737 1.00323 D16 -1.09272 0.00047 0.00462 0.04133 0.04605 -1.04667 D17 0.98905 0.00032 0.00457 0.03536 0.03977 1.02882 D18 -1.15945 0.00050 0.00557 0.04976 0.05519 -1.10426 D19 3.07515 0.00050 0.00569 0.04836 0.05387 3.12902 D20 -1.02340 -0.00008 -0.00285 -0.03600 -0.03805 -1.06144 D21 -3.14101 -0.00013 -0.00010 -0.03606 -0.03614 3.10604 D22 0.98704 0.00031 -0.00358 -0.01651 -0.02041 0.96663 D23 1.12495 -0.00002 -0.00232 -0.02751 -0.02897 1.09598 D24 -0.99266 -0.00007 0.00042 -0.02757 -0.02707 -1.01973 D25 3.13538 0.00037 -0.00306 -0.00802 -0.01134 3.12405 D26 -3.02122 -0.00038 -0.00416 -0.04614 -0.04936 -3.07058 D27 1.14435 -0.00043 -0.00141 -0.04621 -0.04745 1.09690 D28 -1.01078 0.00001 -0.00490 -0.02665 -0.03172 -1.04251 D29 3.13185 0.00030 -0.00039 0.00726 0.00681 3.13866 D30 -0.01866 0.00015 0.00599 -0.01903 -0.01301 -0.03167 D31 -1.00092 0.00027 -0.00082 0.00122 0.00046 -1.00046 D32 2.13175 0.00012 0.00556 -0.02507 -0.01936 2.11239 D33 0.98712 0.00025 0.00100 0.01117 0.01194 0.99906 D34 -2.16339 0.00010 0.00738 -0.01512 -0.00788 -2.17127 D35 3.00455 0.00015 0.00394 0.03202 0.03596 3.04050 D36 -1.22971 0.00010 0.00409 0.03299 0.03710 -1.19262 D37 0.89958 0.00001 0.00307 0.02494 0.02806 0.92765 D38 -1.12821 0.00036 0.00350 0.03218 0.03569 -1.09253 D39 0.92071 0.00031 0.00365 0.03315 0.03683 0.95754 D40 3.05001 0.00022 0.00264 0.02510 0.02779 3.07780 D41 0.96676 0.00016 0.00520 0.03710 0.04232 1.00908 D42 3.01569 0.00012 0.00535 0.03807 0.04347 3.05915 D43 -1.13820 0.00003 0.00434 0.03002 0.03443 -1.10377 D44 1.12003 -0.00012 -0.00390 -0.03555 -0.03935 1.08068 D45 -0.91271 -0.00012 -0.00426 -0.02272 -0.02729 -0.93999 D46 -3.03596 -0.00039 -0.00464 -0.03246 -0.03688 -3.07284 D47 -1.03591 -0.00026 -0.00235 -0.03374 -0.03605 -1.07196 D48 -3.06865 -0.00026 -0.00271 -0.02091 -0.02399 -3.09263 D49 1.09129 -0.00052 -0.00309 -0.03065 -0.03358 1.05771 D50 3.13982 0.00010 -0.00377 -0.03392 -0.03779 3.10203 D51 1.10708 0.00010 -0.00414 -0.02109 -0.02572 1.08135 D52 -1.01617 -0.00017 -0.00451 -0.03083 -0.03532 -1.05149 D53 0.08552 -0.00032 -0.00459 -0.03468 -0.03923 0.04628 D54 2.23024 -0.00063 -0.00599 -0.05093 -0.05693 2.17331 D55 -1.98139 -0.00055 -0.00598 -0.04745 -0.05339 -2.03478 D56 -2.00757 -0.00028 -0.00614 -0.04051 -0.04661 -2.05418 D57 0.13715 -0.00058 -0.00754 -0.05677 -0.06431 0.07285 D58 2.20870 -0.00050 -0.00753 -0.05329 -0.06076 2.14794 D59 2.20656 -0.00046 -0.00580 -0.04353 -0.04932 2.15724 D60 -1.93190 -0.00076 -0.00720 -0.05979 -0.06702 -1.99892 D61 0.13965 -0.00068 -0.00719 -0.05631 -0.06348 0.07617 D62 3.07720 0.00031 0.00906 0.07208 0.08097 -3.12502 D63 -0.07925 0.00065 0.00721 0.12323 0.13038 0.05113 D64 2.18399 -0.00087 -0.01061 -0.10531 -0.11620 2.06779 D65 -1.95495 -0.00097 -0.01389 -0.10452 -0.11818 -2.07313 D66 0.10494 -0.00066 -0.01025 -0.11021 -0.12074 -0.01581 D67 -0.97599 -0.00045 -0.01288 -0.04205 -0.05513 -1.03112 D68 1.16826 -0.00055 -0.01617 -0.04126 -0.05712 1.11115 D69 -3.05503 -0.00023 -0.01252 -0.04695 -0.05968 -3.11471 D70 3.09472 0.00035 -0.00357 0.09880 0.09705 -3.09142 D71 0.01725 -0.00030 -0.00125 -0.08249 -0.08384 -0.06659 D72 -2.03141 -0.00041 -0.00479 0.01516 0.01054 -2.02087 D73 0.04803 -0.00014 -0.00513 0.01076 0.00589 0.05392 D74 2.12071 -0.00005 -0.00517 0.02021 0.01515 2.13586 D75 1.18988 -0.00138 -0.00177 -0.21134 -0.21236 0.97752 D76 -3.01387 -0.00111 -0.00212 -0.21574 -0.21701 3.05230 D77 -0.94119 -0.00103 -0.00216 -0.20629 -0.20776 -1.14895 D78 -0.04728 0.00013 0.00532 0.02437 0.02996 -0.01732 D79 -2.19264 0.00038 0.00871 0.03994 0.04878 -2.14386 D80 2.05091 0.00031 0.00780 0.02769 0.03552 2.08644 D81 2.05765 0.00016 0.00529 0.04086 0.04694 2.10459 D82 -0.08771 0.00042 0.00869 0.05643 0.06576 -0.02195 D83 -2.12735 0.00034 0.00777 0.04418 0.05250 -2.07484 D84 -2.20067 0.00063 0.00540 0.03962 0.04517 -2.15550 D85 1.93716 0.00088 0.00879 0.05518 0.06398 2.00114 D86 -0.10248 0.00080 0.00788 0.04294 0.05073 -0.05175 Item Value Threshold Converged? Maximum Force 0.013295 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.379589 0.001800 NO RMS Displacement 0.049639 0.001200 NO Predicted change in Energy=-1.781343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883169 0.538251 -0.596728 2 6 0 -0.472889 0.463304 -0.077787 3 6 0 -1.307782 2.859962 -0.527092 4 6 0 -2.314588 1.789126 -0.829430 5 1 0 -2.462421 -0.380553 -0.723822 6 1 0 -3.311809 2.071633 -1.180736 7 1 0 -1.709546 3.882518 -0.738458 8 1 0 -0.135510 -0.587992 0.102141 9 6 0 -0.891053 2.715528 0.948065 10 1 0 -0.061876 3.437127 1.168245 11 1 0 -1.753518 2.982390 1.608868 12 6 0 -0.434213 1.284062 1.219148 13 1 0 0.598605 1.274462 1.648422 14 1 0 -1.117282 0.796889 1.963458 15 6 0 0.429195 0.498755 -2.443172 16 6 0 -0.262395 2.638015 -2.841136 17 8 0 -0.028288 1.390543 -3.416415 18 8 0 -0.720446 3.493478 -3.586964 19 8 0 0.685710 -0.620927 -2.829596 20 6 0 0.450996 1.149936 -1.093214 21 1 0 1.510323 1.149234 -0.727027 22 6 0 -0.037398 2.593432 -1.354709 23 1 0 0.742325 3.350495 -1.076640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504595 0.000000 3 C 2.392961 2.577380 0.000000 4 C 1.343488 2.390528 1.500586 0.000000 5 H 1.093566 2.255591 3.445698 2.177272 0.000000 6 H 2.175624 3.444224 2.250519 1.094383 2.635042 7 H 3.351769 3.695514 1.118798 2.180973 4.329066 8 H 2.193434 1.118670 3.695746 3.356619 2.477854 9 C 2.848020 2.509929 1.539679 2.458488 3.853585 10 H 3.851716 3.250407 2.181643 3.432393 4.890523 11 H 3.294735 3.290989 2.185405 2.771999 4.153718 12 C 2.439900 1.535310 2.509171 2.826229 3.264919 13 H 3.426647 2.187664 3.298633 3.858928 4.211472 14 H 2.684777 2.166380 3.239660 3.196607 3.227575 15 C 2.959382 2.531809 3.501963 3.434758 3.477181 16 C 3.474664 3.522750 2.548901 2.996509 4.293587 17 O 3.481038 3.493405 3.484894 3.475417 4.038793 18 O 4.361973 4.643012 3.179485 3.612492 5.122517 19 O 3.595627 3.176533 4.625162 4.337142 3.795101 20 C 2.463531 1.534966 2.517536 2.850720 3.311623 21 H 3.450517 2.196621 3.302769 3.879419 4.257106 22 C 2.864468 2.521434 1.539436 2.471522 3.888875 23 H 3.877145 3.287905 2.178432 3.441468 4.931085 6 7 8 9 10 6 H 0.000000 7 H 2.458080 0.000000 8 H 4.336848 4.813486 0.000000 9 C 3.287317 2.208202 3.492803 0.000000 10 H 4.236076 2.559044 4.164562 1.121034 0.000000 11 H 3.322595 2.514379 4.199501 1.118804 1.806263 12 C 3.828872 3.494376 2.200344 1.526854 2.185615 13 H 4.891927 4.222169 2.529554 2.187750 2.311693 14 H 4.040652 4.143939 2.519181 2.182516 2.952473 15 C 4.250035 4.350874 2.824628 4.261176 4.681614 16 C 3.518045 2.839768 4.368764 3.841779 4.093155 17 O 4.030342 4.025918 4.038110 4.642051 5.020831 18 O 3.811396 3.040338 5.532634 4.604433 4.800927 19 O 5.093994 5.512814 3.044761 5.280989 5.745383 20 C 3.875034 3.501542 2.189350 2.901551 3.257066 21 H 4.930479 4.223568 2.532635 3.320515 3.361297 22 C 3.320287 2.199451 3.500499 2.458944 2.660398 23 H 4.252331 2.531617 4.203783 2.677786 2.386159 11 12 13 14 15 11 H 0.000000 12 C 2.185582 0.000000 13 H 2.907072 1.118518 0.000000 14 H 2.303681 1.121569 1.808754 0.000000 15 C 5.229886 3.843795 4.167920 4.679621 0.000000 16 C 4.705802 4.283528 4.770401 5.215812 2.283223 17 O 5.546518 4.654520 5.104806 5.520993 1.397061 18 O 5.322134 5.297373 5.837224 6.183547 3.405628 19 O 6.215601 4.612541 4.863408 5.313600 1.211946 20 C 3.939419 2.479638 2.748429 3.453604 1.498965 21 H 4.412429 2.754450 2.547483 3.777190 2.130050 22 C 3.446614 2.914902 3.341104 3.924786 2.406269 23 H 3.684656 3.305303 3.428780 4.384203 3.177716 16 17 18 19 20 16 C 0.000000 17 O 1.393535 0.000000 18 O 1.223882 2.220474 0.000000 19 O 3.394075 2.213631 4.413526 0.000000 20 C 2.403859 2.384296 3.617078 2.491198 0.000000 21 H 3.135037 3.107791 4.318686 2.869539 1.120833 22 C 1.504020 2.386976 2.501919 3.609749 1.546154 23 H 2.151868 3.147984 2.908929 4.341457 2.219821 21 22 23 21 H 0.000000 22 C 2.207971 0.000000 23 H 2.357456 1.121800 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969857 0.685662 1.448667 2 6 0 -1.073284 1.285079 0.072511 3 6 0 -1.052548 -1.292025 0.103981 4 6 0 -0.959567 -0.657733 1.460737 5 1 0 -0.938530 1.341249 2.323373 6 1 0 -0.918662 -1.293578 2.350514 7 1 0 -1.037393 -2.409143 0.163375 8 1 0 -1.073876 2.403629 0.088917 9 6 0 -2.340764 -0.784098 -0.569162 10 1 0 -2.377681 -1.161340 -1.624171 11 1 0 -3.231595 -1.197096 -0.032902 12 6 0 -2.367274 0.742413 -0.550611 13 1 0 -2.493601 1.147124 -1.585663 14 1 0 -3.232112 1.104508 0.064906 15 6 0 1.439437 1.148776 -0.206256 16 6 0 1.469757 -1.134145 -0.227602 17 8 0 2.179262 0.011567 0.127201 18 8 0 1.994196 -2.200330 0.065827 19 8 0 1.964514 2.213019 0.039702 20 6 0 0.102720 0.768002 -0.767588 21 1 0 0.043486 1.162414 -1.815059 22 6 0 0.110450 -0.778128 -0.763896 23 1 0 0.001771 -1.194623 -1.799828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3084575 0.8906817 0.6650102 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 473.9199056788 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= 0.999486 -0.024998 -0.002877 0.019843 Ang= -3.67 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) = -0.158303737348 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000289708 -0.000860770 0.001338490 2 6 -0.000204174 -0.001031448 -0.000484850 3 6 0.001272879 0.001266544 -0.000241623 4 6 -0.001935766 0.000011517 0.001753130 5 1 0.000195642 0.000156574 -0.000872695 6 1 0.000510118 -0.000381696 -0.000794487 7 1 0.000909179 -0.000214715 -0.000066714 8 1 -0.000588502 0.000015116 -0.000473940 9 6 0.000840326 -0.000206119 -0.001529761 10 1 -0.000766821 -0.000479697 0.000093570 11 1 -0.000321277 -0.000323312 -0.000769377 12 6 -0.000535191 0.000671746 0.000719420 13 1 0.000158788 0.000122004 -0.000630136 14 1 0.001008568 0.000575730 -0.000018259 15 6 -0.010144079 0.007742888 0.000466209 16 6 -0.020849487 0.003464748 -0.004007773 17 8 0.006396822 0.001478550 -0.008650467 18 8 0.008276061 -0.003287648 0.002572397 19 8 0.005923268 -0.016255272 -0.006648028 20 6 0.005253142 0.003486112 0.009484529 21 1 0.000099193 -0.000336506 0.003015096 22 6 0.003654490 0.004912402 0.005788698 23 1 0.000557114 -0.000526746 -0.000043430 ------------------------------------------------------------------- Cartesian Forces: Max 0.020849487 RMS 0.004518628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018391178 RMS 0.002150110 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 DE= 4.64D-04 DEPred=-1.78D-03 R=-2.61D-01 Trust test=-2.61D-01 RLast= 5.80D-01 DXMaxT set to 1.42D+00 ITU= -1 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56964. Iteration 1 RMS(Cart)= 0.02843829 RMS(Int)= 0.00094012 Iteration 2 RMS(Cart)= 0.00085704 RMS(Int)= 0.00024748 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00024748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84327 -0.00008 0.00236 0.00000 0.00236 2.84563 R2 2.53882 0.00102 -0.00072 0.00000 -0.00069 2.53813 R3 2.06654 -0.00013 -0.00079 0.00000 -0.00079 2.06575 R4 2.11398 -0.00027 -0.00089 0.00000 -0.00089 2.11309 R5 2.90132 0.00028 0.00044 0.00000 0.00044 2.90176 R6 2.90066 -0.00045 -0.00469 0.00000 -0.00465 2.89602 R7 2.83570 0.00130 -0.00002 0.00000 0.00000 2.83570 R8 2.11422 -0.00051 -0.00068 0.00000 -0.00068 2.11355 R9 2.90957 -0.00167 0.00165 0.00000 0.00160 2.91117 R10 2.90911 -0.00175 -0.00478 0.00000 -0.00479 2.90432 R11 2.06808 -0.00031 -0.00026 0.00000 -0.00026 2.06782 R12 2.11845 -0.00086 0.00027 0.00000 0.00027 2.11872 R13 2.11423 -0.00028 -0.00121 0.00000 -0.00121 2.11302 R14 2.88534 -0.00019 -0.00049 0.00000 -0.00055 2.88478 R15 2.11369 -0.00010 -0.00126 0.00000 -0.00126 2.11243 R16 2.11946 -0.00088 0.00085 0.00000 0.00085 2.12031 R17 2.64006 0.00492 -0.00162 0.00000 -0.00145 2.63861 R18 2.29025 0.01839 0.01531 0.00000 0.01531 2.30556 R19 2.83263 0.01183 0.01686 0.00000 0.01731 2.84995 R20 2.63340 0.00436 0.00365 0.00000 0.00331 2.63671 R21 2.31280 -0.00696 -0.00540 0.00000 -0.00540 2.30740 R22 2.84219 0.00662 0.01324 0.00000 0.01284 2.85503 R23 2.11807 0.00108 -0.00142 0.00000 -0.00142 2.11664 R24 2.92181 0.00237 0.00320 0.00000 0.00334 2.92514 R25 2.11989 0.00002 0.00312 0.00000 0.00312 2.12301 A1 1.99008 0.00016 -0.00203 0.00000 -0.00203 1.98805 A2 2.08831 0.00014 0.00125 0.00000 0.00126 2.08957 A3 2.20439 -0.00029 0.00089 0.00000 0.00089 2.20528 A4 1.96597 -0.00034 0.00050 0.00000 0.00053 1.96651 A5 1.86329 -0.00002 -0.00710 0.00000 -0.00714 1.85615 A6 1.88990 0.00052 -0.00458 0.00000 -0.00459 1.88531 A7 1.93791 0.00072 0.00745 0.00000 0.00740 1.94531 A8 1.92331 0.00009 -0.00447 0.00000 -0.00447 1.91884 A9 1.88023 -0.00102 0.00824 0.00000 0.00834 1.88857 A10 1.95328 0.00036 -0.00196 0.00000 -0.00194 1.95134 A11 1.88356 -0.00040 0.00032 0.00000 0.00031 1.88388 A12 1.89844 0.00062 0.00678 0.00000 0.00675 1.90519 A13 1.94329 0.00031 0.00371 0.00000 0.00368 1.94697 A14 1.93159 -0.00037 -0.00039 0.00000 -0.00042 1.93117 A15 1.84989 -0.00055 -0.00865 0.00000 -0.00859 1.84130 A16 1.99772 -0.00017 0.00329 0.00000 0.00332 2.00104 A17 2.20007 -0.00019 -0.00160 0.00000 -0.00160 2.19847 A18 2.08499 0.00037 -0.00148 0.00000 -0.00147 2.08352 A19 1.90497 -0.00039 -0.00198 0.00000 -0.00200 1.90297 A20 1.91225 -0.00050 0.00343 0.00000 0.00343 1.91568 A21 1.91668 0.00103 -0.00024 0.00000 -0.00019 1.91650 A22 1.87616 0.00028 -0.00122 0.00000 -0.00121 1.87495 A23 1.92549 -0.00022 -0.00253 0.00000 -0.00253 1.92295 A24 1.92774 -0.00023 0.00248 0.00000 0.00246 1.93020 A25 1.92162 -0.00023 0.00062 0.00000 0.00074 1.92236 A26 1.92077 0.00000 0.00573 0.00000 0.00571 1.92648 A27 1.88920 0.00023 -0.00455 0.00000 -0.00458 1.88461 A28 1.93100 0.00014 0.00358 0.00000 0.00356 1.93456 A29 1.92072 -0.00008 -0.00462 0.00000 -0.00464 1.91609 A30 1.87963 -0.00005 -0.00107 0.00000 -0.00106 1.87857 A31 2.02297 -0.00062 -0.00257 0.00000 -0.00284 2.02014 A32 1.93354 0.00016 0.00348 0.00000 0.00436 1.93791 A33 2.32598 0.00054 -0.00059 0.00000 -0.00086 2.32512 A34 2.02307 -0.00175 -0.00231 0.00000 -0.00051 2.02256 A35 1.93513 0.00165 -0.00182 0.00000 -0.00077 1.93436 A36 2.31716 0.00072 0.00721 0.00000 0.00900 2.32616 A37 1.91649 -0.00119 0.00047 0.00000 0.00051 1.91700 A38 1.97435 0.00057 -0.00661 0.00000 -0.00686 1.96749 A39 1.93099 -0.00089 0.00269 0.00000 0.00274 1.93373 A40 1.91706 -0.00003 0.00439 0.00000 0.00436 1.92142 A41 1.88358 0.00081 0.00292 0.00000 0.00288 1.88646 A42 1.82210 -0.00097 -0.00712 0.00000 -0.00677 1.81533 A43 1.93305 0.00055 0.00323 0.00000 0.00319 1.93624 A44 1.98530 -0.00064 0.00921 0.00000 0.00921 1.99452 A45 1.90857 -0.00002 -0.00341 0.00000 -0.00333 1.90523 A46 1.90020 0.00027 0.00088 0.00000 0.00086 1.90106 A47 1.81530 0.00057 0.00284 0.00000 0.00272 1.81802 A48 1.90599 0.00032 -0.00647 0.00000 -0.00647 1.89952 A49 1.94828 -0.00052 -0.00318 0.00000 -0.00310 1.94518 D1 -3.13573 0.00018 0.00628 0.00000 0.00623 -3.12950 D2 1.01599 -0.00050 0.00153 0.00000 0.00154 1.01753 D3 -1.00421 0.00044 -0.00219 0.00000 -0.00227 -1.00648 D4 0.03435 -0.00017 0.00154 0.00000 0.00151 0.03587 D5 -2.09711 -0.00084 -0.00320 0.00000 -0.00317 -2.10029 D6 2.16587 0.00009 -0.00693 0.00000 -0.00698 2.15889 D7 0.00029 0.00021 0.00448 0.00000 0.00446 0.00475 D8 -3.11035 -0.00037 -0.00768 0.00000 -0.00768 -3.11803 D9 3.11116 0.00059 0.00959 0.00000 0.00955 3.12071 D10 0.00052 0.00001 -0.00258 0.00000 -0.00260 -0.00208 D11 -0.99784 0.00018 -0.01775 0.00000 -0.01777 -1.01561 D12 -3.13092 0.00015 -0.02654 0.00000 -0.02655 3.12571 D13 1.10236 0.00008 -0.02578 0.00000 -0.02579 1.07657 D14 3.13632 0.00017 -0.01820 0.00000 -0.01823 3.11808 D15 1.00323 0.00015 -0.02698 0.00000 -0.02702 0.97622 D16 -1.04667 0.00008 -0.02623 0.00000 -0.02625 -1.07293 D17 1.02882 0.00027 -0.02266 0.00000 -0.02262 1.00620 D18 -1.10426 0.00025 -0.03144 0.00000 -0.03141 -1.13566 D19 3.12902 0.00018 -0.03069 0.00000 -0.03064 3.09838 D20 -1.06144 0.00047 0.02167 0.00000 0.02149 -1.03995 D21 3.10604 -0.00032 0.02059 0.00000 0.02058 3.12662 D22 0.96663 -0.00041 0.01163 0.00000 0.01170 0.97833 D23 1.09598 0.00045 0.01650 0.00000 0.01631 1.11228 D24 -1.01973 -0.00034 0.01542 0.00000 0.01540 -1.00433 D25 3.12405 -0.00042 0.00646 0.00000 0.00652 3.13057 D26 -3.07058 0.00075 0.02812 0.00000 0.02790 -3.04268 D27 1.09690 -0.00004 0.02703 0.00000 0.02699 1.12389 D28 -1.04251 -0.00012 0.01807 0.00000 0.01812 -1.02439 D29 3.13866 -0.00015 -0.00388 0.00000 -0.00387 3.13479 D30 -0.03167 0.00038 0.00741 0.00000 0.00741 -0.02427 D31 -1.00046 0.00020 -0.00026 0.00000 -0.00028 -1.00074 D32 2.11239 0.00073 0.01103 0.00000 0.01100 2.12339 D33 0.99906 -0.00035 -0.00680 0.00000 -0.00675 0.99230 D34 -2.17127 0.00018 0.00449 0.00000 0.00452 -2.16676 D35 3.04050 0.00007 -0.02048 0.00000 -0.02048 3.02002 D36 -1.19262 -0.00011 -0.02113 0.00000 -0.02114 -1.21375 D37 0.92765 -0.00006 -0.01599 0.00000 -0.01600 0.91165 D38 -1.09253 0.00044 -0.02033 0.00000 -0.02033 -1.11286 D39 0.95754 0.00027 -0.02098 0.00000 -0.02098 0.93656 D40 3.07780 0.00031 -0.01583 0.00000 -0.01584 3.06196 D41 1.00908 -0.00018 -0.02411 0.00000 -0.02411 0.98497 D42 3.05915 -0.00035 -0.02476 0.00000 -0.02477 3.03438 D43 -1.10377 -0.00030 -0.01961 0.00000 -0.01963 -1.12340 D44 1.08068 0.00063 0.02242 0.00000 0.02238 1.10306 D45 -0.93999 0.00032 0.01554 0.00000 0.01562 -0.92438 D46 -3.07284 0.00080 0.02101 0.00000 0.02096 -3.05188 D47 -1.07196 0.00001 0.02054 0.00000 0.02052 -1.05144 D48 -3.09263 -0.00031 0.01366 0.00000 0.01375 -3.07888 D49 1.05771 0.00018 0.01913 0.00000 0.01909 1.07680 D50 3.10203 0.00018 0.02153 0.00000 0.02153 3.12356 D51 1.08135 -0.00013 0.01465 0.00000 0.01477 1.09612 D52 -1.05149 0.00035 0.02012 0.00000 0.02011 -1.03138 D53 0.04628 -0.00023 0.02235 0.00000 0.02234 0.06863 D54 2.17331 -0.00029 0.03243 0.00000 0.03244 2.20574 D55 -2.03478 -0.00032 0.03041 0.00000 0.03041 -2.00438 D56 -2.05418 -0.00027 0.02655 0.00000 0.02654 -2.02764 D57 0.07285 -0.00033 0.03663 0.00000 0.03663 0.10948 D58 2.14794 -0.00036 0.03461 0.00000 0.03460 2.18254 D59 2.15724 -0.00033 0.02809 0.00000 0.02809 2.18533 D60 -1.99892 -0.00039 0.03818 0.00000 0.03818 -1.96074 D61 0.07617 -0.00043 0.03616 0.00000 0.03615 0.11233 D62 -3.12502 -0.00089 -0.04612 0.00000 -0.04609 3.11208 D63 0.05113 -0.00286 -0.07427 0.00000 -0.07428 -0.02315 D64 2.06779 0.00085 0.06619 0.00000 0.06626 2.13405 D65 -2.07313 0.00067 0.06732 0.00000 0.06728 -2.00585 D66 -0.01581 0.00119 0.06878 0.00000 0.06886 0.05306 D67 -1.03112 -0.00155 0.03141 0.00000 0.03145 -0.99967 D68 1.11115 -0.00173 0.03254 0.00000 0.03246 1.14361 D69 -3.11471 -0.00121 0.03400 0.00000 0.03405 -3.08066 D70 -3.09142 -0.00135 -0.05528 0.00000 -0.05574 3.13602 D71 -0.06659 0.00333 0.04776 0.00000 0.04783 -0.01876 D72 -2.02087 -0.00239 -0.00600 0.00000 -0.00606 -2.02693 D73 0.05392 -0.00239 -0.00335 0.00000 -0.00345 0.05047 D74 2.13586 -0.00253 -0.00863 0.00000 -0.00869 2.12717 D75 0.97752 0.00314 0.12097 0.00000 0.12085 1.09836 D76 3.05230 0.00315 0.12362 0.00000 0.12347 -3.10742 D77 -1.14895 0.00301 0.11835 0.00000 0.11822 -1.03072 D78 -0.01732 0.00020 -0.01707 0.00000 -0.01713 -0.03445 D79 -2.14386 0.00064 -0.02779 0.00000 -0.02782 -2.17168 D80 2.08644 0.00019 -0.02024 0.00000 -0.02024 2.06619 D81 2.10459 0.00030 -0.02674 0.00000 -0.02691 2.07767 D82 -0.02195 0.00074 -0.03746 0.00000 -0.03760 -0.05955 D83 -2.07484 0.00029 -0.02991 0.00000 -0.03003 -2.10487 D84 -2.15550 0.00097 -0.02573 0.00000 -0.02576 -2.18126 D85 2.00114 0.00141 -0.03645 0.00000 -0.03645 1.96469 D86 -0.05175 0.00096 -0.02890 0.00000 -0.02887 -0.08062 Item Value Threshold Converged? Maximum Force 0.018391 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.215377 0.001800 NO RMS Displacement 0.028382 0.001200 NO Predicted change in Energy=-6.064422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874552 0.519604 -0.580664 2 6 0 -0.459873 0.462698 -0.067821 3 6 0 -1.322231 2.849654 -0.527722 4 6 0 -2.318872 1.765250 -0.815010 5 1 0 -2.443183 -0.405527 -0.706199 6 1 0 -3.318561 2.034985 -1.168900 7 1 0 -1.738432 3.864689 -0.745415 8 1 0 -0.107047 -0.583643 0.108405 9 6 0 -0.890346 2.719055 0.945247 10 1 0 -0.053331 3.437513 1.145914 11 1 0 -1.740625 3.000039 1.614842 12 6 0 -0.435605 1.289124 1.226138 13 1 0 0.587759 1.278304 1.675802 14 1 0 -1.134063 0.805552 1.959108 15 6 0 0.389731 0.500026 -2.452303 16 6 0 -0.257990 2.654689 -2.847935 17 8 0 -0.004173 1.413337 -3.432268 18 8 0 -0.606473 3.541829 -3.611116 19 8 0 0.608901 -0.634819 -2.842955 20 6 0 0.444619 1.153406 -1.094168 21 1 0 1.510527 1.151202 -0.750056 22 6 0 -0.050257 2.597143 -1.352577 23 1 0 0.727049 3.355559 -1.064929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505843 0.000000 3 C 2.395202 2.579289 0.000000 4 C 1.343121 2.389731 1.500586 0.000000 5 H 1.093146 2.257179 3.447403 2.177055 0.000000 6 H 2.174296 3.443335 2.249473 1.094245 2.633719 7 H 3.351905 3.696944 1.118441 2.179311 4.328158 8 H 2.194549 1.118200 3.697142 3.355915 2.480491 9 C 2.852130 2.510530 1.540525 2.459458 3.860257 10 H 3.848650 3.238511 2.180995 3.431378 4.889853 11 H 3.315228 3.302995 2.188207 2.786261 4.180753 12 C 2.434597 1.535545 2.509459 2.817743 3.261309 13 H 3.424944 2.191567 3.312509 3.858725 4.206641 14 H 2.660927 2.163451 3.224606 3.165521 3.206925 15 C 2.937752 2.531595 3.486485 3.408526 3.448812 16 C 3.508900 3.546071 2.560080 3.028386 4.327473 17 O 3.525439 3.525746 3.498096 3.511654 4.085154 18 O 4.463799 4.696540 3.240175 3.729176 5.233895 19 O 3.552209 3.169889 4.607725 4.294735 3.732762 20 C 2.458444 1.532506 2.513937 2.844146 3.304571 21 H 3.447661 2.195896 3.310391 3.878862 4.249370 22 C 2.870552 2.524726 1.536901 2.475407 3.893575 23 H 3.878850 3.282020 2.178091 3.445167 4.932020 6 7 8 9 10 6 H 0.000000 7 H 2.454376 0.000000 8 H 4.336189 4.814362 0.000000 9 C 3.291473 2.211349 3.495951 0.000000 10 H 4.241129 2.568885 4.153192 1.121179 0.000000 11 H 3.342219 2.513650 4.216717 1.118161 1.805059 12 C 3.821511 3.495413 2.205569 1.526562 2.183608 13 H 4.891240 4.238259 2.531074 2.189581 2.313862 14 H 4.008487 4.127714 2.531744 2.179176 2.959136 15 C 4.213626 4.331686 2.824597 4.255118 4.666079 16 C 3.545460 2.841901 4.387428 3.846068 4.074987 17 O 4.061336 4.029388 4.066310 4.653261 5.005942 18 O 3.948470 3.098034 5.577076 4.638748 4.790217 19 O 5.035401 5.491377 3.037388 5.276996 5.738773 20 C 3.865784 3.498342 2.183542 2.896998 3.237756 21 H 4.927128 4.233057 2.522535 3.331126 3.356720 22 C 3.321380 2.196646 3.500727 2.449613 2.636036 23 H 4.256957 2.537696 4.194013 2.657426 2.345962 11 12 13 14 15 11 H 0.000000 12 C 2.186640 0.000000 13 H 2.896456 1.117850 0.000000 14 H 2.302652 1.122021 1.807880 0.000000 15 C 5.227824 3.851595 4.205494 4.677162 0.000000 16 C 4.715278 4.300510 4.803532 5.224411 2.284434 17 O 5.568322 4.679991 5.144026 5.541931 1.396291 18 O 5.374986 5.338811 5.873775 6.228400 3.404091 19 O 6.213245 4.620614 4.907103 5.307769 1.220049 20 C 3.940060 2.485364 2.776477 3.454814 1.508128 21 H 4.425034 2.777012 2.598546 3.801697 2.139593 22 C 3.438785 2.917049 3.364146 3.918124 2.408503 23 H 3.660189 3.297106 3.441802 4.371622 3.192594 16 17 18 19 20 16 C 0.000000 17 O 1.395287 0.000000 18 O 1.221026 2.219286 0.000000 19 O 3.401822 2.217677 4.417193 0.000000 20 C 2.413132 2.394930 3.625519 2.506591 0.000000 21 H 3.128773 3.091487 4.287476 2.895346 1.120079 22 C 1.510814 2.393457 2.510539 3.619571 1.547919 23 H 2.154211 3.148207 2.880285 4.370178 2.220382 21 22 23 21 H 0.000000 22 C 2.211294 0.000000 23 H 2.360546 1.123450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008583 0.745449 1.411201 2 6 0 -1.112160 1.269652 0.003349 3 6 0 -1.027981 -1.302881 0.169845 4 6 0 -0.968530 -0.594673 1.491460 5 1 0 -0.995839 1.445533 2.250657 6 1 0 -0.915267 -1.181929 2.413234 7 1 0 -0.984442 -2.413829 0.291537 8 1 0 -1.131561 2.386831 -0.040275 9 6 0 -2.318416 -0.862217 -0.546960 10 1 0 -2.319491 -1.279770 -1.587485 11 1 0 -3.208162 -1.283026 -0.016342 12 6 0 -2.390903 0.661982 -0.591169 13 1 0 -2.542967 1.022716 -1.638230 14 1 0 -3.260938 1.018719 0.020965 15 6 0 1.408520 1.162494 -0.205610 16 6 0 1.501444 -1.119909 -0.180209 17 8 0 2.195637 0.054243 0.113539 18 8 0 2.094045 -2.161870 0.052265 19 8 0 1.901741 2.251117 0.039644 20 6 0 0.085345 0.736298 -0.790431 21 1 0 0.045853 1.087082 -1.853430 22 6 0 0.124571 -0.809480 -0.719111 23 1 0 0.021593 -1.270534 -1.738407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3092189 0.8826661 0.6598964 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 473.2948716264 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= 0.999909 -0.010692 -0.001294 0.008142 Ang= -1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.014302 0.001589 -0.011707 Ang= 2.13 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) = -0.159349801302 A.U. after 9 cycles NFock= 8 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 0.000839500 -0.000962911 0.001232445 2 6 -0.001614159 -0.000501139 -0.000444164 3 6 0.000943869 0.001218026 0.000877069 4 6 -0.001648041 0.000539817 0.000263576 5 1 0.000018744 -0.000045563 -0.000626489 6 1 0.000217675 -0.000284715 -0.000464270 7 1 0.000820585 0.000094579 0.000337662 8 1 -0.000751613 -0.000160162 0.000286324 9 6 0.000925254 0.000257732 -0.001433196 10 1 -0.000808920 -0.000234190 0.000292240 11 1 -0.000659343 -0.000510012 -0.000703249 12 6 -0.000918813 -0.000076393 0.000798397 13 1 0.000473336 0.000274018 -0.001009318 14 1 0.001239705 0.000400330 0.000240485 15 6 -0.002370170 -0.003510184 -0.001465058 16 6 -0.006529087 0.001574410 0.001137155 17 8 0.002135049 -0.000050229 -0.004385395 18 8 0.001994819 -0.001425264 0.001688724 19 8 0.001391647 0.000300355 -0.000249492 20 6 0.002659983 0.001792795 0.001251468 21 1 0.000184350 -0.000323435 0.002398007 22 6 0.001661699 0.002552567 0.000850390 23 1 -0.000206071 -0.000920432 -0.000873311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529087 RMS 0.001497737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004137331 RMS 0.000673736 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 Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 -1 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00246 0.00378 0.00514 0.01138 Eigenvalues --- 0.01201 0.01455 0.01784 0.02057 0.02457 Eigenvalues --- 0.02864 0.03665 0.04372 0.04423 0.04574 Eigenvalues --- 0.04686 0.04904 0.05057 0.05074 0.05330 Eigenvalues --- 0.05688 0.06431 0.07154 0.07812 0.07868 Eigenvalues --- 0.07959 0.08035 0.08749 0.09487 0.09891 Eigenvalues --- 0.12271 0.14958 0.15751 0.15983 0.18125 Eigenvalues --- 0.20701 0.22222 0.22839 0.23939 0.24360 Eigenvalues --- 0.25140 0.25765 0.26886 0.27000 0.29293 Eigenvalues --- 0.29645 0.30252 0.34298 0.36353 0.36941 Eigenvalues --- 0.37210 0.37222 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37347 0.39013 0.41264 0.44004 Eigenvalues --- 0.64165 1.03117 1.12454 RFO step: Lambda=-2.54328963D-03 EMin= 2.04006698D-03 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.05295427 RMS(Int)= 0.00221784 Iteration 2 RMS(Cart)= 0.00227863 RMS(Int)= 0.00074108 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00074108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84563 -0.00043 0.00000 -0.00118 -0.00148 2.84415 R2 2.53813 0.00118 0.00000 0.00536 0.00469 2.54282 R3 2.06575 0.00010 0.00000 -0.00249 -0.00249 2.06325 R4 2.11309 -0.00004 0.00000 -0.00301 -0.00301 2.11008 R5 2.90176 0.00008 0.00000 -0.00053 -0.00032 2.90144 R6 2.89602 0.00092 0.00000 0.01529 0.01538 2.91139 R7 2.83570 0.00115 0.00000 0.00965 0.00940 2.84510 R8 2.11355 -0.00029 0.00000 -0.00364 -0.00364 2.10991 R9 2.91117 -0.00162 0.00000 -0.01725 -0.01699 2.89418 R10 2.90432 -0.00056 0.00000 -0.00337 -0.00347 2.90085 R11 2.06782 -0.00012 0.00000 -0.00379 -0.00379 2.06404 R12 2.11872 -0.00070 0.00000 -0.00650 -0.00650 2.11222 R13 2.11302 -0.00005 0.00000 -0.00116 -0.00116 2.11185 R14 2.88478 -0.00006 0.00000 -0.00425 -0.00356 2.88123 R15 2.11243 0.00002 0.00000 -0.00125 -0.00125 2.11118 R16 2.12031 -0.00079 0.00000 -0.00759 -0.00759 2.11272 R17 2.63861 0.00226 0.00000 0.00405 0.00537 2.64397 R18 2.30556 0.00005 0.00000 -0.02744 -0.02743 2.27812 R19 2.84995 0.00414 0.00000 0.02010 0.02063 2.87058 R20 2.63671 0.00267 0.00000 0.01525 0.01558 2.65229 R21 2.30740 -0.00266 0.00000 0.00170 0.00170 2.30910 R22 2.85503 -0.00010 0.00000 -0.03783 -0.03884 2.81618 R23 2.11664 0.00091 0.00000 -0.00724 -0.00724 2.10940 R24 2.92514 0.00067 0.00000 -0.00240 -0.00346 2.92169 R25 2.12301 -0.00099 0.00000 -0.00935 -0.00935 2.11366 A1 1.98805 0.00002 0.00000 0.00201 0.00188 1.98993 A2 2.08957 0.00016 0.00000 -0.00199 -0.00198 2.08759 A3 2.20528 -0.00018 0.00000 0.00035 0.00036 2.20564 A4 1.96651 -0.00031 0.00000 -0.00211 -0.00256 1.96395 A5 1.85615 0.00023 0.00000 0.02095 0.02116 1.87731 A6 1.88531 0.00037 0.00000 0.01527 0.01583 1.90114 A7 1.94531 0.00019 0.00000 -0.01536 -0.01488 1.93043 A8 1.91884 0.00027 0.00000 0.01166 0.01141 1.93025 A9 1.88857 -0.00078 0.00000 -0.03083 -0.03172 1.85685 A10 1.95134 0.00023 0.00000 0.00850 0.00804 1.95938 A11 1.88388 0.00000 0.00000 0.00334 0.00360 1.88747 A12 1.90519 0.00022 0.00000 -0.01610 -0.01578 1.88941 A13 1.94697 -0.00001 0.00000 -0.01154 -0.01105 1.93592 A14 1.93117 -0.00015 0.00000 -0.00048 -0.00013 1.93104 A15 1.84130 -0.00032 0.00000 0.01645 0.01556 1.85686 A16 2.00104 -0.00029 0.00000 -0.00767 -0.00772 1.99332 A17 2.19847 -0.00010 0.00000 0.00666 0.00668 2.20515 A18 2.08352 0.00039 0.00000 0.00110 0.00111 2.08464 A19 1.90297 -0.00031 0.00000 0.00312 0.00327 1.90625 A20 1.91568 -0.00034 0.00000 -0.01313 -0.01293 1.90275 A21 1.91650 0.00062 0.00000 0.00307 0.00236 1.91885 A22 1.87495 0.00022 0.00000 0.00382 0.00373 1.87869 A23 1.92295 -0.00005 0.00000 0.00780 0.00801 1.93097 A24 1.93020 -0.00017 0.00000 -0.00467 -0.00455 1.92565 A25 1.92236 -0.00012 0.00000 0.00062 -0.00026 1.92210 A26 1.92648 -0.00014 0.00000 -0.01835 -0.01820 1.90828 A27 1.88461 0.00019 0.00000 0.01591 0.01605 1.90066 A28 1.93456 0.00007 0.00000 -0.00964 -0.00949 1.92506 A29 1.91609 0.00001 0.00000 0.01114 0.01117 1.92725 A30 1.87857 0.00000 0.00000 0.00119 0.00122 1.87978 A31 2.02014 0.00009 0.00000 0.01125 0.00904 2.02918 A32 1.93791 -0.00020 0.00000 -0.00324 -0.00622 1.93168 A33 2.32512 0.00012 0.00000 -0.00720 -0.00905 2.31607 A34 2.02256 -0.00040 0.00000 -0.00784 -0.00849 2.01407 A35 1.93436 0.00139 0.00000 0.01725 0.01201 1.94637 A36 2.32616 -0.00097 0.00000 -0.00780 -0.00839 2.31778 A37 1.91700 -0.00132 0.00000 -0.01253 -0.01346 1.90354 A38 1.96749 0.00020 0.00000 0.01423 0.01517 1.98265 A39 1.93373 -0.00045 0.00000 -0.02947 -0.02974 1.90400 A40 1.92142 -0.00025 0.00000 -0.01547 -0.01608 1.90534 A41 1.88646 0.00042 0.00000 0.01898 0.01925 1.90571 A42 1.81533 -0.00009 0.00000 -0.00132 -0.00202 1.81332 A43 1.93624 0.00022 0.00000 0.01621 0.01624 1.95248 A44 1.99452 -0.00054 0.00000 -0.03635 -0.03492 1.95960 A45 1.90523 0.00024 0.00000 0.01362 0.01353 1.91876 A46 1.90106 0.00006 0.00000 0.01110 0.01069 1.91175 A47 1.81802 0.00025 0.00000 0.00607 0.00443 1.82245 A48 1.89952 0.00018 0.00000 0.01435 0.01483 1.91436 A49 1.94518 -0.00021 0.00000 -0.00974 -0.00941 1.93577 D1 -3.12950 -0.00017 0.00000 -0.01829 -0.01780 3.13588 D2 1.01753 -0.00038 0.00000 -0.01214 -0.01209 1.00544 D3 -1.00648 0.00023 0.00000 0.00559 0.00612 -1.00035 D4 0.03587 -0.00035 0.00000 -0.03436 -0.03414 0.00172 D5 -2.10029 -0.00056 0.00000 -0.02821 -0.02843 -2.12872 D6 2.15889 0.00004 0.00000 -0.01048 -0.01022 2.14867 D7 0.00475 -0.00003 0.00000 -0.00805 -0.00809 -0.00334 D8 -3.11803 -0.00019 0.00000 -0.01314 -0.01351 -3.13154 D9 3.12071 0.00018 0.00000 0.00925 0.00952 3.13023 D10 -0.00208 0.00002 0.00000 0.00415 0.00411 0.00203 D11 -1.01561 0.00013 0.00000 0.04382 0.04388 -0.97172 D12 3.12571 0.00022 0.00000 0.06794 0.06791 -3.08956 D13 1.07657 0.00019 0.00000 0.06742 0.06739 1.14395 D14 3.11808 0.00024 0.00000 0.04190 0.04227 -3.12283 D15 0.97622 0.00033 0.00000 0.06602 0.06630 1.04251 D16 -1.07293 0.00030 0.00000 0.06550 0.06577 -1.00716 D17 1.00620 0.00031 0.00000 0.05719 0.05709 1.06329 D18 -1.13566 0.00039 0.00000 0.08131 0.08111 -1.05455 D19 3.09838 0.00036 0.00000 0.08078 0.08059 -3.10422 D20 -1.03995 0.00015 0.00000 -0.02972 -0.02890 -1.06885 D21 3.12662 -0.00021 0.00000 -0.04290 -0.04256 3.08405 D22 0.97833 0.00000 0.00000 -0.03262 -0.03267 0.94566 D23 1.11228 0.00017 0.00000 -0.01511 -0.01413 1.09815 D24 -1.00433 -0.00018 0.00000 -0.02829 -0.02780 -1.03213 D25 3.13057 0.00003 0.00000 -0.01801 -0.01791 3.11266 D26 -3.04268 0.00008 0.00000 -0.04632 -0.04518 -3.08786 D27 1.12389 -0.00028 0.00000 -0.05950 -0.05884 1.06505 D28 -1.02439 -0.00007 0.00000 -0.04922 -0.04895 -1.07334 D29 3.13479 0.00011 0.00000 0.00874 0.00826 -3.14013 D30 -0.02427 0.00025 0.00000 0.01354 0.01334 -0.01093 D31 -1.00074 0.00025 0.00000 0.00204 0.00206 -0.99868 D32 2.12339 0.00039 0.00000 0.00684 0.00713 2.13052 D33 0.99230 -0.00002 0.00000 0.01491 0.01411 1.00641 D34 -2.16676 0.00012 0.00000 0.01971 0.01919 -2.14757 D35 3.02002 0.00011 0.00000 0.04811 0.04811 3.06813 D36 -1.21375 0.00001 0.00000 0.04700 0.04709 -1.16667 D37 0.91165 -0.00002 0.00000 0.03469 0.03469 0.94634 D38 -1.11286 0.00040 0.00000 0.05361 0.05349 -1.05937 D39 0.93656 0.00030 0.00000 0.05250 0.05246 0.98902 D40 3.06196 0.00027 0.00000 0.04019 0.04006 3.10202 D41 0.98497 0.00002 0.00000 0.05684 0.05677 1.04174 D42 3.03438 -0.00009 0.00000 0.05573 0.05574 3.09013 D43 -1.12340 -0.00012 0.00000 0.04342 0.04334 -1.08005 D44 1.10306 0.00021 0.00000 -0.04729 -0.04864 1.05443 D45 -0.92438 0.00006 0.00000 -0.04195 -0.04185 -0.96623 D46 -3.05188 0.00013 0.00000 -0.04536 -0.04560 -3.09748 D47 -1.05144 -0.00013 0.00000 -0.04671 -0.04798 -1.09942 D48 -3.07888 -0.00028 0.00000 -0.04137 -0.04119 -3.12007 D49 1.07680 -0.00022 0.00000 -0.04478 -0.04494 1.03186 D50 3.12356 0.00016 0.00000 -0.04252 -0.04405 3.07951 D51 1.09612 0.00000 0.00000 -0.03718 -0.03726 1.05886 D52 -1.03138 0.00007 0.00000 -0.04059 -0.04101 -1.07239 D53 0.06863 -0.00028 0.00000 -0.05268 -0.05269 0.01594 D54 2.20574 -0.00049 0.00000 -0.08201 -0.08201 2.12374 D55 -2.00438 -0.00045 0.00000 -0.07947 -0.07940 -2.08378 D56 -2.02764 -0.00026 0.00000 -0.06340 -0.06339 -2.09102 D57 0.10948 -0.00047 0.00001 -0.09272 -0.09271 0.01677 D58 2.18254 -0.00043 0.00000 -0.09018 -0.09009 2.09245 D59 2.18533 -0.00040 0.00000 -0.07011 -0.07020 2.11513 D60 -1.96074 -0.00061 0.00001 -0.09944 -0.09952 -2.06025 D61 0.11233 -0.00057 0.00001 -0.09689 -0.09691 0.01542 D62 3.11208 -0.00021 -0.00001 0.03206 0.03431 -3.13680 D63 -0.02315 -0.00081 -0.00001 -0.07773 -0.07662 -0.09977 D64 2.13405 -0.00015 0.00001 -0.02569 -0.02566 2.10839 D65 -2.00585 -0.00030 0.00001 -0.04025 -0.03962 -2.04547 D66 0.05306 0.00010 0.00001 -0.01367 -0.01290 0.04015 D67 -0.99967 -0.00090 0.00000 -0.16149 -0.16125 -1.16092 D68 1.14361 -0.00104 0.00000 -0.17605 -0.17520 0.96841 D69 -3.08066 -0.00065 0.00000 -0.14947 -0.14849 3.05403 D70 3.13602 -0.00023 -0.00001 0.03515 0.03468 -3.11248 D71 -0.01876 0.00122 0.00001 0.14073 0.14093 0.12217 D72 -2.02693 -0.00124 0.00000 -0.14369 -0.14392 -2.17085 D73 0.05047 -0.00107 0.00000 -0.14264 -0.14325 -0.09278 D74 2.12717 -0.00109 0.00000 -0.14387 -0.14463 1.98254 D75 1.09836 0.00057 0.00002 -0.01314 -0.01297 1.08540 D76 -3.10742 0.00074 0.00002 -0.01210 -0.01230 -3.11972 D77 -1.03072 0.00072 0.00002 -0.01333 -0.01368 -1.04440 D78 -0.03445 0.00016 0.00000 0.04954 0.04950 0.01505 D79 -2.17168 0.00052 0.00000 0.08186 0.08118 -2.09049 D80 2.06619 0.00026 0.00000 0.06620 0.06578 2.13197 D81 2.07767 0.00022 0.00000 0.05769 0.05804 2.13572 D82 -0.05955 0.00058 -0.00001 0.09000 0.08973 0.03018 D83 -2.10487 0.00032 0.00000 0.07434 0.07433 -2.03054 D84 -2.18126 0.00076 0.00000 0.08663 0.08726 -2.09400 D85 1.96469 0.00112 -0.00001 0.11895 0.11895 2.08365 D86 -0.08062 0.00087 0.00000 0.10329 0.10355 0.02293 Item Value Threshold Converged? Maximum Force 0.004137 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.358285 0.001800 NO RMS Displacement 0.052846 0.001200 NO Predicted change in Energy=-1.779351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911946 0.547050 -0.589151 2 6 0 -0.499839 0.458478 -0.076003 3 6 0 -1.307508 2.864003 -0.516820 4 6 0 -2.332355 1.804006 -0.821460 5 1 0 -2.492592 -0.366595 -0.731238 6 1 0 -3.318717 2.099780 -1.185599 7 1 0 -1.690256 3.893116 -0.719397 8 1 0 -0.178841 -0.594044 0.113641 9 6 0 -0.888435 2.715051 0.948712 10 1 0 -0.071613 3.444087 1.173759 11 1 0 -1.757950 2.967858 1.603646 12 6 0 -0.422813 1.287640 1.213934 13 1 0 0.628469 1.286844 1.591974 14 1 0 -1.064509 0.806298 1.992697 15 6 0 0.435561 0.486913 -2.459065 16 6 0 -0.337625 2.604084 -2.819746 17 8 0 0.047313 1.405525 -3.440381 18 8 0 -0.730958 3.481755 -3.573456 19 8 0 0.798497 -0.593066 -2.853056 20 6 0 0.442855 1.138754 -1.087008 21 1 0 1.482649 1.127852 -0.681155 22 6 0 -0.055003 2.577420 -1.356773 23 1 0 0.738588 3.326858 -1.112636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505062 0.000000 3 C 2.395590 2.575500 0.000000 4 C 1.345604 2.392544 1.505560 0.000000 5 H 1.091826 2.254139 3.447777 2.178377 0.000000 6 H 2.178469 3.445453 2.253056 1.092240 2.640442 7 H 3.355931 3.691582 1.116515 2.187942 4.334630 8 H 2.190814 1.116606 3.691811 3.355992 2.473661 9 C 2.848303 2.508619 1.531533 2.459353 3.859028 10 H 3.858433 3.264834 2.173015 3.432451 4.900148 11 H 3.269922 3.271246 2.170267 2.750570 4.136419 12 C 2.452979 1.535376 2.502622 2.838277 3.286970 13 H 3.429039 2.177479 3.268402 3.854685 4.227552 14 H 2.729707 2.172407 3.254363 3.243815 3.291645 15 C 3.001830 2.560228 3.530038 3.475319 3.505416 16 C 3.418395 3.486840 2.512310 2.934658 4.222638 17 O 3.564434 3.537699 3.536935 3.560949 4.114728 18 O 4.348943 4.628801 3.171286 3.599000 5.098172 19 O 3.711015 3.240902 4.673820 4.435716 3.922329 20 C 2.478520 1.540642 2.522969 2.866159 3.318056 21 H 3.445152 2.178194 3.290320 3.877000 4.247166 22 C 2.856551 2.515584 1.535064 2.463952 3.873029 23 H 3.876428 3.291794 2.180766 3.440138 4.922152 6 7 8 9 10 6 H 0.000000 7 H 2.466837 0.000000 8 H 4.336305 4.807591 0.000000 9 C 3.292433 2.193933 3.485826 0.000000 10 H 4.232897 2.530943 4.176344 1.117738 0.000000 11 H 3.312014 2.501442 4.171433 1.117545 1.804254 12 C 3.847543 3.483200 2.193377 1.524680 2.185228 13 H 4.894492 4.184682 2.524868 2.180494 2.306233 14 H 4.105620 4.156375 2.505239 2.182715 2.935035 15 C 4.279914 4.375815 2.857407 4.281415 4.711637 16 C 3.436811 2.811170 4.342579 3.810116 4.089554 17 O 4.110498 4.075660 4.084177 4.674893 5.045807 18 O 3.782620 3.038935 5.523736 4.589406 4.792934 19 O 5.194544 5.556278 3.123537 5.314398 5.768097 20 C 3.883647 3.503114 2.197875 2.898483 3.269603 21 H 4.924655 4.208975 2.521344 3.285987 3.349833 22 C 3.302918 2.193480 3.497948 2.455364 2.674880 23 H 4.239430 2.524790 4.209383 2.696417 2.428533 11 12 13 14 15 11 H 0.000000 12 C 2.181193 0.000000 13 H 2.919064 1.117187 0.000000 14 H 2.303163 1.118005 1.804903 0.000000 15 C 5.241393 3.856020 4.133766 4.708546 0.000000 16 C 4.660049 4.243920 4.704437 5.188449 2.282612 17 O 5.580508 4.679484 5.067191 5.577953 1.399131 18 O 5.302942 5.275245 5.774716 6.184771 3.401723 19 O 6.251224 4.644250 4.829210 5.376834 1.205532 20 C 3.927949 2.462901 2.689485 3.444889 1.519043 21 H 4.371204 2.692152 2.433520 3.706872 2.160593 22 C 3.437521 2.899543 3.290566 3.921087 2.413694 23 H 3.706720 3.304571 3.389498 4.387194 3.157528 16 17 18 19 20 16 C 0.000000 17 O 1.403534 0.000000 18 O 1.221924 2.221294 0.000000 19 O 3.393177 2.214407 4.411619 0.000000 20 C 2.399733 2.401247 3.612467 2.498922 0.000000 21 H 3.172732 3.122598 4.336626 2.854256 1.116246 22 C 1.490260 2.392745 2.487654 3.608228 1.546090 23 H 2.143563 3.096414 2.870400 4.289342 2.208147 21 22 23 21 H 0.000000 22 C 2.218576 0.000000 23 H 2.361235 1.118502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989725 0.647967 1.481994 2 6 0 -1.055258 1.301505 0.127813 3 6 0 -1.095864 -1.272619 0.054080 4 6 0 -1.008593 -0.696925 1.442486 5 1 0 -0.940294 1.268784 2.378781 6 1 0 -0.979071 -1.370256 2.301988 7 1 0 -1.110849 -2.389021 0.059214 8 1 0 -1.043924 2.416328 0.189854 9 6 0 -2.353427 -0.711914 -0.616547 10 1 0 -2.395356 -1.067379 -1.675426 11 1 0 -3.255218 -1.109691 -0.089810 12 6 0 -2.336804 0.811680 -0.561455 13 1 0 -2.387837 1.237372 -1.593099 14 1 0 -3.221500 1.191186 0.007072 15 6 0 1.484029 1.128210 -0.149229 16 6 0 1.404025 -1.152946 -0.164852 17 8 0 2.218601 -0.038513 0.088947 18 8 0 1.924344 -2.239657 0.038684 19 8 0 2.065516 2.169683 0.025453 20 6 0 0.120317 0.794440 -0.729209 21 1 0 0.040387 1.230980 -1.753441 22 6 0 0.097512 -0.751203 -0.758569 23 1 0 0.028709 -1.129575 -1.808878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3098549 0.8824813 0.6606433 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 473.4638034484 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= 0.999394 -0.025013 0.001458 0.024171 Ang= -3.99 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) = -0.158385574418 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 0.002906902 0.003669356 0.000345730 2 6 0.000215602 0.000547851 -0.002190707 3 6 -0.002274273 -0.001583055 -0.000243316 4 6 0.002290212 -0.000949273 0.002858266 5 1 -0.000719068 -0.000625002 -0.000356700 6 1 -0.000761463 -0.000195953 -0.000471676 7 1 -0.000488989 0.000969764 -0.001176381 8 1 0.000008392 -0.001159016 -0.001141630 9 6 -0.001224925 -0.000991964 0.001759946 10 1 0.001055283 0.000569623 0.000797860 11 1 -0.000936997 0.000198203 0.000986405 12 6 -0.000154055 0.000210057 0.000310618 13 1 0.001418494 -0.000091635 0.000842046 14 1 -0.000584093 -0.000202526 0.000694028 15 6 0.001428337 0.030650744 0.013066798 16 6 0.007720788 0.005182855 -0.021540424 17 8 -0.007441477 0.001521612 0.003568562 18 8 -0.001940093 -0.003186119 0.001111859 19 8 0.005924266 -0.029308721 -0.010141404 20 6 -0.008893848 -0.005759169 -0.000011972 21 1 0.002801111 0.000079393 -0.000339668 22 6 -0.001918535 -0.001628921 0.011695087 23 1 0.001568428 0.002081895 -0.000423326 ------------------------------------------------------------------- Cartesian Forces: Max 0.030650744 RMS 0.006686757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031354265 RMS 0.003001879 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 15 14 DE= 9.64D-04 DEPred=-1.78D-03 R=-5.42D-01 Trust test=-5.42D-01 RLast= 6.33D-01 DXMaxT set to 7.11D-01 ITU= -1 0 -1 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63416. Iteration 1 RMS(Cart)= 0.03342110 RMS(Int)= 0.00086449 Iteration 2 RMS(Cart)= 0.00091443 RMS(Int)= 0.00017171 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00017171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84415 -0.00245 0.00094 0.00000 0.00101 2.84516 R2 2.54282 -0.00205 -0.00298 0.00000 -0.00282 2.54000 R3 2.06325 0.00095 0.00158 0.00000 0.00158 2.06483 R4 2.11008 0.00090 0.00191 0.00000 0.00191 2.11199 R5 2.90144 0.00197 0.00020 0.00000 0.00015 2.90159 R6 2.91139 -0.00194 -0.00975 0.00000 -0.00977 2.90162 R7 2.84510 -0.00181 -0.00596 0.00000 -0.00590 2.83919 R8 2.10991 0.00127 0.00231 0.00000 0.00231 2.11222 R9 2.89418 0.00323 0.01078 0.00000 0.01071 2.90489 R10 2.90085 0.00287 0.00220 0.00000 0.00223 2.90308 R11 2.06404 0.00079 0.00240 0.00000 0.00240 2.06644 R12 2.11222 0.00130 0.00412 0.00000 0.00412 2.11634 R13 2.11185 0.00135 0.00074 0.00000 0.00074 2.11259 R14 2.88123 0.00080 0.00225 0.00000 0.00209 2.88332 R15 2.11118 0.00162 0.00079 0.00000 0.00079 2.11197 R16 2.11272 0.00091 0.00481 0.00000 0.00481 2.11754 R17 2.64397 0.00223 -0.00340 0.00000 -0.00372 2.64026 R18 2.27812 0.03135 0.01740 0.00000 0.01740 2.29552 R19 2.87058 -0.00226 -0.01308 0.00000 -0.01321 2.85737 R20 2.65229 -0.00416 -0.00988 0.00000 -0.00997 2.64233 R21 2.30910 -0.00235 -0.00108 0.00000 -0.00108 2.30803 R22 2.81618 0.01498 0.02463 0.00000 0.02488 2.84106 R23 2.10940 0.00248 0.00459 0.00000 0.00459 2.11399 R24 2.92169 0.00287 0.00219 0.00000 0.00244 2.92413 R25 2.11366 0.00242 0.00593 0.00000 0.00593 2.11959 A1 1.98993 0.00113 -0.00119 0.00000 -0.00116 1.98877 A2 2.08759 -0.00022 0.00126 0.00000 0.00126 2.08884 A3 2.20564 -0.00091 -0.00023 0.00000 -0.00023 2.20541 A4 1.96395 0.00040 0.00162 0.00000 0.00173 1.96568 A5 1.87731 -0.00091 -0.01342 0.00000 -0.01347 1.86384 A6 1.90114 -0.00019 -0.01004 0.00000 -0.01017 1.89097 A7 1.93043 0.00013 0.00944 0.00000 0.00933 1.93976 A8 1.93025 -0.00080 -0.00724 0.00000 -0.00718 1.92307 A9 1.85685 0.00143 0.02012 0.00000 0.02033 1.87718 A10 1.95938 0.00036 -0.00510 0.00000 -0.00499 1.95439 A11 1.88747 -0.00114 -0.00228 0.00000 -0.00234 1.88513 A12 1.88941 -0.00046 0.01001 0.00000 0.00993 1.89935 A13 1.93592 0.00039 0.00701 0.00000 0.00690 1.94282 A14 1.93104 -0.00039 0.00008 0.00000 0.00000 1.93104 A15 1.85686 0.00126 -0.00987 0.00000 -0.00966 1.84720 A16 1.99332 0.00060 0.00489 0.00000 0.00490 1.99822 A17 2.20515 -0.00072 -0.00423 0.00000 -0.00424 2.20091 A18 2.08464 0.00013 -0.00071 0.00000 -0.00071 2.08393 A19 1.90625 0.00061 -0.00208 0.00000 -0.00211 1.90413 A20 1.90275 0.00029 0.00820 0.00000 0.00815 1.91090 A21 1.91885 -0.00064 -0.00149 0.00000 -0.00133 1.91752 A22 1.87869 -0.00016 -0.00237 0.00000 -0.00235 1.87634 A23 1.93097 -0.00018 -0.00508 0.00000 -0.00513 1.92584 A24 1.92565 0.00010 0.00289 0.00000 0.00286 1.92851 A25 1.92210 -0.00006 0.00017 0.00000 0.00037 1.92247 A26 1.90828 0.00015 0.01154 0.00000 0.01150 1.91979 A27 1.90066 0.00007 -0.01018 0.00000 -0.01021 1.89045 A28 1.92506 0.00020 0.00602 0.00000 0.00598 1.93105 A29 1.92725 -0.00028 -0.00708 0.00000 -0.00709 1.92017 A30 1.87978 -0.00008 -0.00077 0.00000 -0.00078 1.87900 A31 2.02918 -0.00146 -0.00573 0.00000 -0.00524 2.02394 A32 1.93168 0.00187 0.00395 0.00000 0.00463 1.93631 A33 2.31607 -0.00013 0.00574 0.00000 0.00620 2.32227 A34 2.01407 0.00075 0.00538 0.00000 0.00554 2.01961 A35 1.94637 -0.00363 -0.00762 0.00000 -0.00641 1.93996 A36 2.31778 0.00323 0.00532 0.00000 0.00547 2.32324 A37 1.90354 0.00306 0.00854 0.00000 0.00877 1.91231 A38 1.98265 0.00028 -0.00962 0.00000 -0.00985 1.97281 A39 1.90400 -0.00014 0.01886 0.00000 0.01892 1.92291 A40 1.90534 0.00065 0.01020 0.00000 0.01034 1.91568 A41 1.90571 -0.00080 -0.01221 0.00000 -0.01226 1.89345 A42 1.81332 -0.00014 0.00128 0.00000 0.00144 1.81476 A43 1.95248 0.00017 -0.01030 0.00000 -0.01031 1.94218 A44 1.95960 0.00213 0.02214 0.00000 0.02182 1.98142 A45 1.91876 -0.00157 -0.00858 0.00000 -0.00856 1.91020 A46 1.91175 0.00030 -0.00678 0.00000 -0.00668 1.90507 A47 1.82245 -0.00084 -0.00281 0.00000 -0.00242 1.82002 A48 1.91436 -0.00092 -0.00941 0.00000 -0.00952 1.90483 A49 1.93577 0.00087 0.00597 0.00000 0.00589 1.94166 D1 3.13588 0.00022 0.01129 0.00000 0.01118 -3.13613 D2 1.00544 0.00043 0.00767 0.00000 0.00766 1.01310 D3 -1.00035 -0.00067 -0.00388 0.00000 -0.00401 -1.00436 D4 0.00172 0.00019 0.02165 0.00000 0.02161 0.02333 D5 -2.12872 0.00040 0.01803 0.00000 0.01809 -2.11063 D6 2.14867 -0.00070 0.00648 0.00000 0.00642 2.15509 D7 -0.00334 0.00033 0.00513 0.00000 0.00515 0.00181 D8 -3.13154 -0.00026 0.00857 0.00000 0.00865 -3.12289 D9 3.13023 0.00036 -0.00604 0.00000 -0.00610 3.12413 D10 0.00203 -0.00023 -0.00261 0.00000 -0.00259 -0.00057 D11 -0.97172 0.00026 -0.02783 0.00000 -0.02785 -0.99957 D12 -3.08956 -0.00005 -0.04307 0.00000 -0.04306 -3.13262 D13 1.14395 -0.00007 -0.04273 0.00000 -0.04273 1.10123 D14 -3.12283 0.00028 -0.02681 0.00000 -0.02690 3.13346 D15 1.04251 -0.00003 -0.04204 0.00000 -0.04211 1.00041 D16 -1.00716 -0.00005 -0.04171 0.00000 -0.04177 -1.04893 D17 1.06329 0.00031 -0.03620 0.00000 -0.03619 1.02711 D18 -1.05455 0.00000 -0.05144 0.00000 -0.05140 -1.10595 D19 -3.10422 -0.00003 -0.05111 0.00000 -0.05107 3.12790 D20 -1.06885 -0.00105 0.01833 0.00000 0.01814 -1.05071 D21 3.08405 -0.00011 0.02699 0.00000 0.02691 3.11097 D22 0.94566 -0.00063 0.02072 0.00000 0.02073 0.96639 D23 1.09815 -0.00122 0.00896 0.00000 0.00874 1.10689 D24 -1.03213 -0.00028 0.01763 0.00000 0.01751 -1.01462 D25 3.11266 -0.00080 0.01135 0.00000 0.01133 3.12399 D26 -3.08786 -0.00064 0.02865 0.00000 0.02839 -3.05947 D27 1.06505 0.00030 0.03731 0.00000 0.03716 1.10221 D28 -1.07334 -0.00022 0.03104 0.00000 0.03098 -1.04236 D29 -3.14013 -0.00076 -0.00524 0.00000 -0.00513 3.13793 D30 -0.01093 -0.00022 -0.00846 0.00000 -0.00841 -0.01934 D31 -0.99868 -0.00082 -0.00130 0.00000 -0.00131 -0.99999 D32 2.13052 -0.00029 -0.00452 0.00000 -0.00459 2.12593 D33 1.00641 -0.00018 -0.00895 0.00000 -0.00876 0.99765 D34 -2.14757 0.00036 -0.01217 0.00000 -0.01204 -2.15961 D35 3.06813 -0.00030 -0.03051 0.00000 -0.03051 3.03762 D36 -1.16667 0.00003 -0.02986 0.00000 -0.02988 -1.19655 D37 0.94634 -0.00006 -0.02200 0.00000 -0.02200 0.92434 D38 -1.05937 -0.00036 -0.03392 0.00000 -0.03389 -1.09326 D39 0.98902 -0.00004 -0.03327 0.00000 -0.03326 0.95576 D40 3.10202 -0.00013 -0.02541 0.00000 -0.02538 3.07664 D41 1.04174 0.00016 -0.03600 0.00000 -0.03598 1.00576 D42 3.09013 0.00048 -0.03535 0.00000 -0.03535 3.05477 D43 -1.08005 0.00039 -0.02749 0.00000 -0.02747 -1.10753 D44 1.05443 -0.00026 0.03084 0.00000 0.03116 1.08558 D45 -0.96623 0.00049 0.02654 0.00000 0.02652 -0.93971 D46 -3.09748 0.00022 0.02892 0.00000 0.02897 -3.06851 D47 -1.09942 -0.00015 0.03043 0.00000 0.03072 -1.06870 D48 -3.12007 0.00060 0.02612 0.00000 0.02608 -3.09399 D49 1.03186 0.00033 0.02850 0.00000 0.02854 1.06040 D50 3.07951 -0.00117 0.02793 0.00000 0.02829 3.10780 D51 1.05886 -0.00042 0.02363 0.00000 0.02365 1.08251 D52 -1.07239 -0.00069 0.02601 0.00000 0.02611 -1.04629 D53 0.01594 -0.00008 0.03342 0.00000 0.03342 0.04936 D54 2.12374 0.00020 0.05201 0.00000 0.05201 2.17574 D55 -2.08378 0.00004 0.05035 0.00000 0.05034 -2.03344 D56 -2.09102 -0.00031 0.04020 0.00000 0.04020 -2.05083 D57 0.01677 -0.00003 0.05879 0.00000 0.05879 0.07556 D58 2.09245 -0.00019 0.05713 0.00000 0.05711 2.14956 D59 2.11513 -0.00006 0.04452 0.00000 0.04454 2.15967 D60 -2.06025 0.00022 0.06311 0.00000 0.06313 -1.99712 D61 0.01542 0.00006 0.06145 0.00000 0.06146 0.07688 D62 -3.13680 -0.00042 -0.02176 0.00000 -0.02228 3.12411 D63 -0.09977 0.00199 0.04859 0.00000 0.04835 -0.05142 D64 2.10839 -0.00042 0.01627 0.00000 0.01627 2.12466 D65 -2.04547 -0.00099 0.02512 0.00000 0.02497 -2.02050 D66 0.04015 -0.00126 0.00818 0.00000 0.00800 0.04816 D67 -1.16092 0.00246 0.10226 0.00000 0.10222 -1.05870 D68 0.96841 0.00188 0.11111 0.00000 0.11092 1.07933 D69 3.05403 0.00162 0.09416 0.00000 0.09395 -3.13520 D70 -3.11248 0.00062 -0.02200 0.00000 -0.02190 -3.13438 D71 0.12217 -0.00275 -0.08937 0.00000 -0.08944 0.03273 D72 -2.17085 0.00323 0.09127 0.00000 0.09134 -2.07951 D73 -0.09278 0.00194 0.09084 0.00000 0.09100 -0.00178 D74 1.98254 0.00205 0.09172 0.00000 0.09191 2.07445 D75 1.08540 -0.00063 0.00822 0.00000 0.00819 1.09358 D76 -3.11972 -0.00191 0.00780 0.00000 0.00784 -3.11188 D77 -1.04440 -0.00181 0.00868 0.00000 0.00875 -1.03565 D78 0.01505 0.00023 -0.03139 0.00000 -0.03138 -0.01633 D79 -2.09049 -0.00100 -0.05148 0.00000 -0.05134 -2.14183 D80 2.13197 0.00014 -0.04172 0.00000 -0.04162 2.09035 D81 2.13572 0.00081 -0.03681 0.00000 -0.03690 2.09882 D82 0.03018 -0.00042 -0.05690 0.00000 -0.05686 -0.02668 D83 -2.03054 0.00071 -0.04713 0.00000 -0.04714 -2.07768 D84 -2.09400 -0.00013 -0.05534 0.00000 -0.05549 -2.14949 D85 2.08365 -0.00136 -0.07543 0.00000 -0.07544 2.00820 D86 0.02293 -0.00023 -0.06567 0.00000 -0.06573 -0.04280 Item Value Threshold Converged? Maximum Force 0.031354 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.225629 0.001800 NO RMS Displacement 0.033479 0.001200 NO Predicted change in Energy=-4.916216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888216 0.529659 -0.583910 2 6 0 -0.474420 0.461051 -0.070792 3 6 0 -1.316808 2.855179 -0.523548 4 6 0 -2.323829 1.779600 -0.817409 5 1 0 -2.461299 -0.391284 -0.715638 6 1 0 -3.318721 2.058941 -1.175077 7 1 0 -1.720733 3.875596 -0.735509 8 1 0 -0.133205 -0.587670 0.110379 9 6 0 -0.889766 2.717564 0.946721 10 1 0 -0.060096 3.439971 1.156474 11 1 0 -1.747249 2.988155 1.611013 12 6 0 -0.431065 1.288602 1.221843 13 1 0 0.603038 1.281490 1.645668 14 1 0 -1.109189 0.805782 1.971956 15 6 0 0.406438 0.495147 -2.454849 16 6 0 -0.287644 2.636897 -2.838159 17 8 0 0.014627 1.409519 -3.435908 18 8 0 -0.652698 3.520739 -3.597938 19 8 0 0.679100 -0.621656 -2.847272 20 6 0 0.444042 1.148135 -1.091582 21 1 0 1.500837 1.142717 -0.724714 22 6 0 -0.051871 2.590202 -1.354070 23 1 0 0.731697 3.345330 -1.082261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505594 0.000000 3 C 2.395453 2.578071 0.000000 4 C 1.344111 2.390883 1.502436 0.000000 5 H 1.092663 2.256100 3.447649 2.177612 0.000000 6 H 2.175897 3.444233 2.250809 1.093512 2.636259 7 H 3.353555 3.695167 1.117736 2.182575 4.330716 8 H 2.193290 1.117617 3.695401 3.356127 2.478082 9 C 2.850730 2.509919 1.537203 2.459363 3.859804 10 H 3.852386 3.248355 2.178023 3.431841 4.893782 11 H 3.298752 3.291627 2.181585 2.773135 4.164586 12 C 2.441317 1.535457 2.507009 2.825276 3.270734 13 H 3.426749 2.186383 3.296635 3.857643 4.214748 14 H 2.686183 2.166701 3.235843 3.194406 3.237952 15 C 2.960919 2.541811 3.502749 3.432986 3.469083 16 C 3.476193 3.525267 2.542488 2.994067 4.289493 17 O 3.539613 3.530264 3.513473 3.530139 4.095482 18 O 4.422378 4.672711 3.214947 3.681791 5.184845 19 O 3.611016 3.195575 4.633758 4.347868 3.802505 20 C 2.465698 1.535470 2.517390 2.852197 3.309403 21 H 3.446933 2.189503 3.303349 3.878438 4.248737 22 C 2.865510 2.521633 1.536244 2.471209 3.886155 23 H 3.878183 3.285856 2.179170 3.443530 4.928684 6 7 8 9 10 6 H 0.000000 7 H 2.459069 0.000000 8 H 4.336411 4.812121 0.000000 9 C 3.291752 2.204867 3.492338 0.000000 10 H 4.238162 2.554816 4.161917 1.119920 0.000000 11 H 3.330955 2.508868 4.200424 1.117936 1.804779 12 C 3.831084 3.490989 2.201016 1.525788 2.184097 13 H 4.892977 4.218922 2.528423 2.186161 2.310433 14 H 4.044288 4.138613 2.521849 2.180405 2.950349 15 C 4.237933 4.348382 2.836213 4.264969 4.683087 16 C 3.505324 2.830063 4.372134 3.833324 4.080907 17 O 4.079745 4.047860 4.072686 4.662226 5.021783 18 O 3.887774 3.075731 5.558823 4.621170 4.791883 19 O 5.095528 5.517609 3.067359 5.292080 5.750931 20 C 3.872328 3.500298 2.188822 2.897728 3.249681 21 H 4.926503 4.224601 2.522243 3.314939 3.354513 22 C 3.314602 2.195440 3.500013 2.451923 2.650473 23 H 4.250799 2.532949 4.199873 2.672078 2.376516 11 12 13 14 15 11 H 0.000000 12 C 2.184552 0.000000 13 H 2.904781 1.117608 0.000000 14 H 2.302206 1.120552 1.806787 0.000000 15 C 5.233038 3.853447 4.179860 4.689374 0.000000 16 C 4.695632 4.280431 4.768139 5.212017 2.283806 17 O 5.573842 4.680589 5.117132 5.556299 1.397164 18 O 5.349286 5.316188 5.838366 6.213139 3.403326 19 O 6.228499 4.630254 4.879986 5.334840 1.214738 20 C 3.935918 2.477394 2.745105 3.451811 1.512053 21 H 4.405828 2.746382 2.538506 3.767995 2.147190 22 C 3.438660 2.910890 3.337673 3.919761 2.410606 23 H 3.677835 3.300158 3.423097 4.377946 3.180147 16 17 18 19 20 16 C 0.000000 17 O 1.398260 0.000000 18 O 1.221354 2.220097 0.000000 19 O 3.398947 2.216683 4.415498 0.000000 20 C 2.408798 2.397621 3.621313 2.503968 0.000000 21 H 3.146091 3.103318 4.306753 2.879847 1.118677 22 C 1.503426 2.394262 2.502367 3.616628 1.547381 23 H 2.150374 3.130689 2.876795 4.342235 2.215965 21 22 23 21 H 0.000000 22 C 2.214092 0.000000 23 H 2.360280 1.121640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000181 0.710737 1.438549 2 6 0 -1.091147 1.283255 0.049030 3 6 0 -1.053594 -1.293350 0.127451 4 6 0 -0.982160 -0.632760 1.474979 5 1 0 -0.972867 1.382561 2.299838 6 1 0 -0.936876 -1.252385 2.374858 7 1 0 -1.031971 -2.408087 0.206372 8 1 0 -1.098948 2.400833 0.044153 9 6 0 -2.332854 -0.807471 -0.572841 10 1 0 -2.349767 -1.202743 -1.620551 11 1 0 -3.227213 -1.219437 -0.043516 12 6 0 -2.372295 0.717787 -0.580679 13 1 0 -2.488170 1.103538 -1.623183 14 1 0 -3.248216 1.081908 0.015823 15 6 0 1.436339 1.150340 -0.185384 16 6 0 1.465794 -1.133251 -0.174707 17 8 0 2.204992 0.020271 0.104763 18 8 0 2.032068 -2.192340 0.047490 19 8 0 1.963213 2.222601 0.034268 20 6 0 0.097618 0.758175 -0.768769 21 1 0 0.042528 1.140423 -1.818669 22 6 0 0.113663 -0.788743 -0.734481 23 1 0 0.022225 -1.219187 -1.766195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3089105 0.8825723 0.6600251 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 473.3252641347 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= 0.999918 -0.009150 0.000427 0.008953 Ang= -1.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.015861 -0.001034 -0.015225 Ang= 2.52 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) = -0.159815888743 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.001581495 0.000852887 0.000910434 2 6 -0.001004675 -0.000018204 -0.001178986 3 6 -0.000212020 0.000057436 0.000404521 4 6 -0.000126061 -0.000062965 0.001231908 5 1 -0.000249376 -0.000252418 -0.000525467 6 1 -0.000135794 -0.000263693 -0.000463655 7 1 0.000328977 0.000393366 -0.000223510 8 1 -0.000468337 -0.000513673 -0.000252937 9 6 0.000144441 -0.000123736 -0.000326192 10 1 -0.000124273 0.000059510 0.000452203 11 1 -0.000752013 -0.000235881 -0.000091343 12 6 -0.000562024 -0.000052948 0.000615080 13 1 0.000800768 0.000127138 -0.000354566 14 1 0.000564063 0.000176359 0.000362206 15 6 0.000012113 0.008711150 0.003763476 16 6 -0.001129220 0.002626231 -0.006712355 17 8 -0.001279648 0.000892252 -0.001333389 18 8 0.000573691 -0.002059374 0.001523981 19 8 0.002096294 -0.010373321 -0.003685485 20 6 -0.001655386 -0.000865002 0.000761650 21 1 0.001068803 -0.000164519 0.001394347 22 6 0.000124982 0.000920606 0.004393098 23 1 0.000403201 0.000168799 -0.000665018 ------------------------------------------------------------------- Cartesian Forces: Max 0.010373321 RMS 0.002155777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011198135 RMS 0.001056537 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 15 14 16 ITU= 0 -1 0 -1 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00289 0.00488 0.00522 0.01130 Eigenvalues --- 0.01201 0.01457 0.02041 0.02408 0.02754 Eigenvalues --- 0.03293 0.03726 0.04390 0.04461 0.04579 Eigenvalues --- 0.04715 0.04950 0.05044 0.05075 0.05306 Eigenvalues --- 0.05751 0.06411 0.07362 0.07836 0.07874 Eigenvalues --- 0.07947 0.08068 0.08754 0.09482 0.09904 Eigenvalues --- 0.12266 0.14971 0.15763 0.15987 0.18159 Eigenvalues --- 0.20732 0.22189 0.22826 0.24069 0.24598 Eigenvalues --- 0.25159 0.26219 0.26886 0.29169 0.29381 Eigenvalues --- 0.29807 0.32329 0.34817 0.36348 0.37060 Eigenvalues --- 0.37222 0.37227 0.37228 0.37230 0.37230 Eigenvalues --- 0.37245 0.38254 0.39032 0.42273 0.44061 Eigenvalues --- 0.62837 1.04762 1.23118 RFO step: Lambda=-8.16611265D-04 EMin= 2.41670695D-03 Quartic linear search produced a step of -0.00041. Iteration 1 RMS(Cart)= 0.02588509 RMS(Int)= 0.00044595 Iteration 2 RMS(Cart)= 0.00048572 RMS(Int)= 0.00024441 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84516 -0.00123 0.00000 -0.00534 -0.00539 2.83977 R2 2.54000 -0.00014 0.00000 0.00025 0.00016 2.54016 R3 2.06483 0.00041 0.00000 0.00141 0.00141 2.06624 R4 2.11199 0.00030 0.00000 0.00102 0.00102 2.11301 R5 2.90159 0.00067 0.00000 0.00106 0.00110 2.90269 R6 2.90162 -0.00027 0.00000 0.00104 0.00100 2.90262 R7 2.83919 0.00001 0.00000 0.00006 0.00003 2.83923 R8 2.11222 0.00028 0.00000 0.00029 0.00029 2.11251 R9 2.90489 0.00007 0.00000 -0.00528 -0.00521 2.89968 R10 2.90308 0.00058 0.00000 0.00240 0.00240 2.90548 R11 2.06644 0.00021 0.00000 0.00033 0.00033 2.06677 R12 2.11634 0.00003 0.00000 -0.00132 -0.00132 2.11503 R13 2.11259 0.00047 0.00000 0.00149 0.00149 2.11409 R14 2.88332 0.00027 0.00000 0.00043 0.00058 2.88390 R15 2.11197 0.00061 0.00000 0.00203 0.00203 2.11400 R16 2.11754 -0.00017 0.00000 -0.00201 -0.00201 2.11552 R17 2.64026 0.00223 0.00000 0.00384 0.00421 2.64447 R18 2.29552 0.01120 0.00000 0.00911 0.00912 2.30464 R19 2.85737 0.00158 0.00000 0.00307 0.00318 2.86054 R20 2.64233 0.00010 0.00000 0.00702 0.00717 2.64950 R21 2.30803 -0.00261 0.00000 -0.00533 -0.00533 2.30270 R22 2.84106 0.00495 0.00001 0.01265 0.01239 2.85345 R23 2.11399 0.00147 0.00000 0.00468 0.00468 2.11868 R24 2.92413 0.00134 0.00000 0.00230 0.00192 2.92604 R25 2.11959 0.00023 0.00000 -0.00296 -0.00296 2.11663 A1 1.98877 0.00043 0.00000 0.00456 0.00448 1.99325 A2 2.08884 0.00002 0.00000 -0.00097 -0.00109 2.08776 A3 2.20541 -0.00045 0.00000 -0.00314 -0.00326 2.20215 A4 1.96568 -0.00007 0.00000 -0.00458 -0.00470 1.96098 A5 1.86384 -0.00014 0.00000 0.01168 0.01174 1.87558 A6 1.89097 0.00019 0.00000 0.00857 0.00871 1.89968 A7 1.93976 0.00017 0.00000 -0.00146 -0.00133 1.93843 A8 1.92307 -0.00013 0.00000 0.00426 0.00430 1.92737 A9 1.87718 -0.00001 0.00000 -0.01886 -0.01913 1.85805 A10 1.95439 0.00027 0.00000 0.00492 0.00480 1.95918 A11 1.88513 -0.00038 0.00000 -0.00602 -0.00597 1.87916 A12 1.89935 -0.00001 0.00000 -0.00594 -0.00584 1.89351 A13 1.94282 0.00013 0.00000 -0.00083 -0.00069 1.94212 A14 1.93104 -0.00023 0.00000 -0.00322 -0.00314 1.92790 A15 1.84720 0.00021 0.00000 0.01122 0.01097 1.85816 A16 1.99822 0.00003 0.00000 -0.00377 -0.00384 1.99438 A17 2.20091 -0.00033 0.00000 0.00042 0.00026 2.20117 A18 2.08393 0.00030 0.00000 0.00378 0.00362 2.08755 A19 1.90413 0.00002 0.00000 0.00351 0.00356 1.90770 A20 1.91090 -0.00009 0.00000 -0.00825 -0.00816 1.90275 A21 1.91752 0.00013 0.00000 0.00325 0.00296 1.92048 A22 1.87634 0.00008 0.00000 0.00226 0.00222 1.87856 A23 1.92584 -0.00007 0.00000 0.00259 0.00262 1.92846 A24 1.92851 -0.00007 0.00000 -0.00340 -0.00329 1.92521 A25 1.92247 -0.00012 0.00000 -0.00178 -0.00214 1.92033 A26 1.91979 -0.00004 0.00000 -0.00932 -0.00923 1.91056 A27 1.89045 0.00015 0.00000 0.00963 0.00971 1.90016 A28 1.93105 0.00014 0.00000 -0.00397 -0.00397 1.92708 A29 1.92017 -0.00009 0.00000 0.00510 0.00522 1.92539 A30 1.87900 -0.00002 0.00000 0.00069 0.00067 1.87968 A31 2.02394 -0.00037 0.00000 0.00067 -0.00094 2.02300 A32 1.93631 0.00044 0.00000 0.00319 0.00181 1.93812 A33 2.32227 -0.00005 0.00000 -0.00038 -0.00197 2.32030 A34 2.01961 0.00007 0.00000 -0.00089 -0.00076 2.01885 A35 1.93996 -0.00052 0.00000 0.00099 0.00050 1.94045 A36 2.32324 0.00046 0.00000 -0.00071 -0.00059 2.32266 A37 1.91231 0.00030 0.00000 -0.00206 -0.00177 1.91054 A38 1.97281 0.00018 0.00000 0.00736 0.00758 1.98039 A39 1.92291 -0.00035 0.00000 -0.01492 -0.01489 1.90802 A40 1.91568 0.00009 0.00000 -0.00481 -0.00499 1.91070 A41 1.89345 0.00001 0.00000 0.00347 0.00348 1.89693 A42 1.81476 -0.00011 0.00000 0.00336 0.00329 1.81805 A43 1.94218 0.00021 0.00000 0.00707 0.00698 1.94916 A44 1.98142 0.00038 0.00001 -0.01187 -0.01151 1.96991 A45 1.91020 -0.00042 0.00000 0.00388 0.00376 1.91396 A46 1.90507 0.00014 0.00000 0.00965 0.00959 1.91466 A47 1.82002 -0.00010 0.00000 -0.00263 -0.00295 1.81708 A48 1.90483 -0.00021 0.00000 0.00007 0.00012 1.90496 A49 1.94166 0.00020 0.00000 0.00026 0.00027 1.94193 D1 -3.13613 0.00000 0.00000 -0.00761 -0.00756 3.13950 D2 1.01310 -0.00007 0.00000 -0.01093 -0.01099 1.00210 D3 -1.00436 -0.00008 0.00000 0.00080 0.00092 -1.00344 D4 0.02333 -0.00014 0.00001 -0.03312 -0.03311 -0.00978 D5 -2.11063 -0.00021 0.00000 -0.03645 -0.03655 -2.14718 D6 2.15509 -0.00022 0.00000 -0.02472 -0.02464 2.13046 D7 0.00181 0.00010 0.00000 0.00351 0.00350 0.00531 D8 -3.12289 -0.00022 0.00000 -0.02689 -0.02689 3.13341 D9 3.12413 0.00026 0.00000 0.03107 0.03106 -3.12800 D10 -0.00057 -0.00007 0.00000 0.00067 0.00067 0.00010 D11 -0.99957 0.00019 -0.00001 0.03187 0.03183 -0.96774 D12 -3.13262 0.00012 -0.00001 0.04420 0.04421 -3.08841 D13 1.10123 0.00009 -0.00001 0.04301 0.04300 1.14422 D14 3.13346 0.00026 -0.00001 0.03072 0.03069 -3.11904 D15 1.00041 0.00020 -0.00001 0.04305 0.04307 1.04347 D16 -1.04893 0.00017 -0.00001 0.04185 0.04186 -1.00707 D17 1.02711 0.00033 -0.00001 0.03838 0.03823 1.06534 D18 -1.10595 0.00026 -0.00001 0.05071 0.05061 -1.05534 D19 3.12790 0.00023 -0.00001 0.04951 0.04940 -3.10589 D20 -1.05071 -0.00029 0.00000 -0.02881 -0.02869 -1.07941 D21 3.11097 -0.00016 0.00001 -0.02757 -0.02758 3.08339 D22 0.96639 -0.00025 0.00000 -0.02330 -0.02327 0.94312 D23 1.10689 -0.00033 0.00000 -0.02609 -0.02594 1.08095 D24 -1.01462 -0.00020 0.00000 -0.02485 -0.02482 -1.03944 D25 3.12399 -0.00029 0.00000 -0.02059 -0.02052 3.10348 D26 -3.05947 -0.00021 0.00001 -0.03708 -0.03684 -3.09630 D27 1.10221 -0.00008 0.00001 -0.03584 -0.03572 1.06649 D28 -1.04236 -0.00017 0.00001 -0.03157 -0.03141 -1.07377 D29 3.13793 -0.00022 0.00000 -0.00482 -0.00488 3.13305 D30 -0.01934 0.00008 0.00000 0.02334 0.02333 0.00399 D31 -0.99999 -0.00015 0.00000 -0.00684 -0.00678 -1.00678 D32 2.12593 0.00015 0.00000 0.02132 0.02142 2.14735 D33 0.99765 -0.00010 0.00000 0.00014 0.00000 0.99765 D34 -2.15961 0.00020 0.00000 0.02830 0.02820 -2.13141 D35 3.03762 -0.00004 -0.00001 0.03474 0.03472 3.07234 D36 -1.19655 0.00001 -0.00001 0.03475 0.03476 -1.16179 D37 0.92434 -0.00005 -0.00001 0.02731 0.02735 0.95169 D38 -1.09326 0.00012 -0.00001 0.03626 0.03622 -1.05704 D39 0.95576 0.00018 -0.00001 0.03627 0.03627 0.99202 D40 3.07664 0.00012 -0.00001 0.02883 0.02886 3.10550 D41 1.00576 0.00005 -0.00001 0.03882 0.03884 1.04459 D42 3.05477 0.00010 -0.00001 0.03883 0.03888 3.09366 D43 -1.10753 0.00004 -0.00001 0.03139 0.03147 -1.07605 D44 1.08558 0.00006 0.00001 -0.02929 -0.02951 1.05607 D45 -0.93971 0.00022 0.00001 -0.02137 -0.02136 -0.96107 D46 -3.06851 0.00015 0.00001 -0.03024 -0.03026 -3.09876 D47 -1.06870 -0.00012 0.00001 -0.02933 -0.02954 -1.09824 D48 -3.09399 0.00004 0.00001 -0.02140 -0.02139 -3.11538 D49 1.06040 -0.00003 0.00001 -0.03027 -0.03029 1.03011 D50 3.10780 -0.00027 0.00001 -0.03334 -0.03363 3.07417 D51 1.08251 -0.00011 0.00001 -0.02542 -0.02548 1.05703 D52 -1.04629 -0.00018 0.00001 -0.03429 -0.03438 -1.08066 D53 0.04936 -0.00021 0.00001 -0.03770 -0.03771 0.01164 D54 2.17574 -0.00026 0.00001 -0.05327 -0.05331 2.12243 D55 -2.03344 -0.00026 0.00001 -0.05168 -0.05168 -2.08512 D56 -2.05083 -0.00028 0.00001 -0.04578 -0.04574 -2.09657 D57 0.07556 -0.00032 0.00001 -0.06135 -0.06134 0.01422 D58 2.14956 -0.00032 0.00001 -0.05976 -0.05971 2.08986 D59 2.15967 -0.00029 0.00001 -0.04807 -0.04807 2.11160 D60 -1.99712 -0.00033 0.00001 -0.06364 -0.06367 -2.06080 D61 0.07688 -0.00033 0.00001 -0.06205 -0.06204 0.01484 D62 3.12411 -0.00014 0.00000 -0.04586 -0.04607 3.07804 D63 -0.05142 0.00030 0.00001 0.04344 0.04336 -0.00806 D64 2.12466 -0.00019 0.00000 -0.05960 -0.05978 2.06488 D65 -2.02050 -0.00051 0.00001 -0.07123 -0.07122 -2.09172 D66 0.04816 -0.00032 0.00000 -0.05972 -0.05980 -0.01164 D67 -1.05870 0.00035 0.00002 0.05034 0.05019 -1.00851 D68 1.07933 0.00002 0.00003 0.03872 0.03875 1.11807 D69 -3.13520 0.00021 0.00002 0.05022 0.05017 -3.08503 D70 -3.13438 0.00002 -0.00001 -0.02788 -0.02780 3.12100 D71 0.03273 -0.00018 -0.00002 -0.00715 -0.00712 0.02562 D72 -2.07951 0.00032 0.00002 -0.02672 -0.02655 -2.10606 D73 -0.00178 -0.00004 0.00002 -0.03001 -0.02992 -0.03170 D74 2.07445 0.00004 0.00002 -0.03109 -0.03113 2.04332 D75 1.09358 0.00009 0.00000 -0.00114 -0.00102 1.09256 D76 -3.11188 -0.00027 0.00000 -0.00444 -0.00439 -3.11627 D77 -1.03565 -0.00019 0.00000 -0.00551 -0.00560 -1.04125 D78 -0.01633 0.00019 -0.00001 0.03004 0.03001 0.01367 D79 -2.14183 0.00001 -0.00001 0.04355 0.04332 -2.09850 D80 2.09035 0.00022 -0.00001 0.04484 0.04473 2.13508 D81 2.09882 0.00039 -0.00001 0.03818 0.03827 2.13708 D82 -0.02668 0.00021 -0.00001 0.05169 0.05158 0.02490 D83 -2.07768 0.00042 -0.00001 0.05298 0.05299 -2.02470 D84 -2.14949 0.00044 -0.00001 0.04749 0.04758 -2.10190 D85 2.00820 0.00026 -0.00002 0.06099 0.06090 2.06910 D86 -0.04280 0.00047 -0.00002 0.06228 0.06230 0.01950 Item Value Threshold Converged? Maximum Force 0.011198 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.094489 0.001800 NO RMS Displacement 0.025920 0.001200 NO Predicted change in Energy=-4.590633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897395 0.549069 -0.593061 2 6 0 -0.487967 0.462463 -0.079019 3 6 0 -1.309556 2.866953 -0.513633 4 6 0 -2.326637 1.803230 -0.815969 5 1 0 -2.469719 -0.367849 -0.758123 6 1 0 -3.311696 2.089650 -1.195141 7 1 0 -1.698202 3.894829 -0.718833 8 1 0 -0.163750 -0.592997 0.097497 9 6 0 -0.895557 2.711277 0.955685 10 1 0 -0.084061 3.445226 1.191172 11 1 0 -1.771127 2.953033 1.608741 12 6 0 -0.418308 1.285319 1.216151 13 1 0 0.632767 1.289469 1.599128 14 1 0 -1.060963 0.795801 1.991145 15 6 0 0.453815 0.497870 -2.448480 16 6 0 -0.319313 2.614943 -2.838345 17 8 0 0.006702 1.387317 -3.431978 18 8 0 -0.702700 3.484711 -3.600807 19 8 0 0.705082 -0.633643 -2.827792 20 6 0 0.449313 1.150539 -1.082685 21 1 0 1.494934 1.144352 -0.678178 22 6 0 -0.051043 2.590793 -1.352583 23 1 0 0.738350 3.347314 -1.109473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502740 0.000000 3 C 2.392583 2.577881 0.000000 4 C 1.344194 2.391957 1.502454 0.000000 5 H 1.093407 2.253429 3.445243 2.176557 0.000000 6 H 2.176267 3.444839 2.253269 1.093686 2.634238 7 H 3.354043 3.695290 1.117892 2.186127 4.332113 8 H 2.187855 1.118155 3.695620 3.354759 2.469873 9 C 2.842083 2.508767 1.534446 2.451795 3.859552 10 H 3.854789 3.267018 2.177750 3.428398 4.902107 11 H 3.262348 3.270775 2.173690 2.740411 4.137430 12 C 2.450104 1.536037 2.507597 2.835395 3.292265 13 H 3.428645 2.180863 3.274878 3.854181 4.234236 14 H 2.727383 2.173711 3.259660 3.239866 3.301084 15 C 2.995562 2.550010 3.530675 3.478502 3.486234 16 C 3.435038 3.503641 2.539366 2.962809 4.224763 17 O 3.519617 3.513173 3.526840 3.530009 4.045092 18 O 4.369420 4.645760 3.206329 3.635915 5.103472 19 O 3.628460 3.190700 4.654919 4.379167 3.799150 20 C 2.471546 1.535998 2.522601 2.864096 3.306296 21 H 3.445215 2.180794 3.295390 3.880401 4.244010 22 C 2.855613 2.518463 1.537516 2.467091 3.867420 23 H 3.878661 3.299706 2.186250 3.444486 4.921137 6 7 8 9 10 6 H 0.000000 7 H 2.467570 0.000000 8 H 4.333252 4.812642 0.000000 9 C 3.293964 2.202055 3.491455 0.000000 10 H 4.236709 2.540809 4.184462 1.119224 0.000000 11 H 3.313689 2.511951 4.176344 1.118726 1.806324 12 C 3.851360 3.491681 2.200967 1.526095 2.185760 13 H 4.899696 4.194551 2.536339 2.184337 2.308150 14 H 4.110021 4.165817 2.513892 2.183709 2.934919 15 C 4.275944 4.377464 2.837847 4.278822 4.714158 16 C 3.454043 2.834039 4.351351 3.838751 4.120889 17 O 4.063063 4.068842 4.050666 4.671032 5.061299 18 O 3.813173 3.076523 5.531331 4.625691 4.831908 19 O 5.120193 5.543513 3.051858 5.297663 5.780311 20 C 3.878114 3.503618 2.192851 2.898195 3.274218 21 H 4.925905 4.214605 2.524141 3.292296 3.358827 22 C 3.302695 2.194375 3.500279 2.460858 2.683624 23 H 4.241689 2.527678 4.218603 2.709073 2.445182 11 12 13 14 15 11 H 0.000000 12 C 2.183006 0.000000 13 H 2.923395 1.118680 0.000000 14 H 2.303088 1.119487 1.807237 0.000000 15 C 5.238247 3.848401 4.128169 4.700381 0.000000 16 C 4.690271 4.268096 4.728055 5.213761 2.287296 17 O 5.569649 4.668634 5.070854 5.558783 1.399391 18 O 5.344493 5.302951 5.800162 6.215185 3.403911 19 O 6.219218 4.614964 4.827133 5.327699 1.219563 20 C 3.927227 2.460809 2.691668 3.443139 1.513734 21 H 4.378182 2.696080 2.439367 3.712059 2.153099 22 C 3.443740 2.904744 3.297519 3.927143 2.415823 23 H 3.720432 3.316355 3.403292 4.400180 3.161207 16 17 18 19 20 16 C 0.000000 17 O 1.402053 0.000000 18 O 1.218536 2.220544 0.000000 19 O 3.406289 2.221948 4.420434 0.000000 20 C 2.411972 2.402321 3.621661 2.508809 0.000000 21 H 3.181267 3.139631 4.341502 2.899306 1.121155 22 C 1.509981 2.403242 2.505646 3.625597 1.548396 23 H 2.154998 3.125848 2.881361 4.336098 2.215870 21 22 23 21 H 0.000000 22 C 2.221949 0.000000 23 H 2.368856 1.120075 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974348 0.665401 1.462048 2 6 0 -1.063338 1.288988 0.097699 3 6 0 -1.080126 -1.288811 0.085706 4 6 0 -0.986920 -0.678718 1.455548 5 1 0 -0.900005 1.305842 2.345138 6 1 0 -0.924664 -1.328254 2.333259 7 1 0 -1.079240 -2.406207 0.118981 8 1 0 -1.052548 2.406318 0.139247 9 6 0 -2.355897 -0.752535 -0.577122 10 1 0 -2.415138 -1.133525 -1.627836 11 1 0 -3.246191 -1.143767 -0.024073 12 6 0 -2.351344 0.773475 -0.561615 13 1 0 -2.423130 1.174483 -1.603481 14 1 0 -3.231496 1.158979 0.012814 15 6 0 1.463455 1.141622 -0.212384 16 6 0 1.441610 -1.145284 -0.176259 17 8 0 2.203774 -0.002645 0.105229 18 8 0 1.990099 -2.211892 0.039000 19 8 0 1.991652 2.208522 0.052317 20 6 0 0.101415 0.773089 -0.760491 21 1 0 0.008380 1.185754 -1.798778 22 6 0 0.098200 -0.775302 -0.757984 23 1 0 0.023576 -1.183053 -1.798531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061471 0.8843613 0.6608964 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 473.2898286962 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= 0.999930 -0.009448 -0.001522 0.006999 Ang= -1.36 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) = -0.159752455107 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 0.000663964 0.000514792 -0.000578924 2 6 0.000109239 -0.000900332 -0.000078725 3 6 0.000419234 -0.000103798 -0.000492511 4 6 0.000311075 -0.000448546 -0.000931714 5 1 -0.000400597 0.000011774 0.000446560 6 1 -0.000225066 -0.000132320 0.000545451 7 1 0.000044836 0.000146138 -0.000310943 8 1 -0.000112500 -0.000228044 -0.000489632 9 6 0.000099856 -0.000028633 0.001024454 10 1 0.000198113 -0.000012242 0.000368421 11 1 -0.000295181 0.000013847 0.000264739 12 6 -0.000325776 0.000290138 0.000539093 13 1 0.000323138 0.000017434 0.000289520 14 1 0.000076809 0.000128608 0.000015745 15 6 -0.010033736 -0.000302909 0.002069572 16 6 0.005300953 -0.002726743 -0.001536440 17 8 0.001581314 0.001925901 0.002978618 18 8 -0.002048001 0.001242054 -0.001450040 19 8 0.003465785 0.000789139 -0.000889323 20 6 0.002598649 -0.000108873 -0.001788817 21 1 0.000028727 0.000728136 0.000052785 22 6 -0.002015842 -0.001378290 0.000208410 23 1 0.000235009 0.000562767 -0.000256299 ------------------------------------------------------------------- Cartesian Forces: Max 0.010033736 RMS 0.001714965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157195 RMS 0.000610901 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 Update second derivatives using D2CorX and points 13 12 15 14 17 16 DE= 6.34D-05 DEPred=-4.59D-04 R=-1.38D-01 Trust test=-1.38D-01 RLast= 3.53D-01 DXMaxT set to 3.56D-01 ITU= -1 0 -1 0 -1 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53622. Iteration 1 RMS(Cart)= 0.01391435 RMS(Int)= 0.00012373 Iteration 2 RMS(Cart)= 0.00013958 RMS(Int)= 0.00006076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83977 -0.00032 0.00289 0.00000 0.00291 2.84267 R2 2.54016 -0.00040 -0.00008 0.00000 -0.00006 2.54010 R3 2.06624 0.00013 -0.00075 0.00000 -0.00075 2.06549 R4 2.11301 0.00011 -0.00055 0.00000 -0.00055 2.11246 R5 2.90269 0.00102 -0.00059 0.00000 -0.00060 2.90209 R6 2.90262 -0.00013 -0.00054 0.00000 -0.00053 2.90209 R7 2.83923 0.00025 -0.00002 0.00000 -0.00001 2.83921 R8 2.11251 0.00018 -0.00016 0.00000 -0.00016 2.11235 R9 2.89968 0.00156 0.00279 0.00000 0.00278 2.90246 R10 2.90548 0.00003 -0.00129 0.00000 -0.00129 2.90419 R11 2.06677 -0.00002 -0.00018 0.00000 -0.00018 2.06659 R12 2.11503 0.00021 0.00071 0.00000 0.00071 2.11573 R13 2.11409 0.00039 -0.00080 0.00000 -0.00080 2.11329 R14 2.88390 0.00005 -0.00031 0.00000 -0.00035 2.88355 R15 2.11400 0.00040 -0.00109 0.00000 -0.00109 2.11291 R16 2.11552 -0.00009 0.00108 0.00000 0.00108 2.11660 R17 2.64447 -0.00181 -0.00226 0.00000 -0.00235 2.64212 R18 2.30464 0.00026 -0.00489 0.00000 -0.00489 2.29975 R19 2.86054 -0.00199 -0.00170 0.00000 -0.00173 2.85881 R20 2.64950 -0.00316 -0.00384 0.00000 -0.00388 2.64561 R21 2.30270 0.00244 0.00286 0.00000 0.00286 2.30555 R22 2.85345 0.00061 -0.00664 0.00000 -0.00658 2.84687 R23 2.11868 0.00004 -0.00251 0.00000 -0.00251 2.11616 R24 2.92604 -0.00034 -0.00103 0.00000 -0.00093 2.92511 R25 2.11663 0.00049 0.00159 0.00000 0.00159 2.11822 A1 1.99325 0.00013 -0.00240 0.00000 -0.00238 1.99087 A2 2.08776 0.00012 0.00058 0.00000 0.00061 2.08837 A3 2.20215 -0.00025 0.00175 0.00000 0.00178 2.20393 A4 1.96098 -0.00002 0.00252 0.00000 0.00255 1.96353 A5 1.87558 0.00005 -0.00630 0.00000 -0.00632 1.86927 A6 1.89968 -0.00036 -0.00467 0.00000 -0.00470 1.89497 A7 1.93843 0.00006 0.00071 0.00000 0.00068 1.93911 A8 1.92737 0.00018 -0.00231 0.00000 -0.00231 1.92506 A9 1.85805 0.00007 0.01026 0.00000 0.01033 1.86837 A10 1.95918 0.00010 -0.00257 0.00000 -0.00254 1.95664 A11 1.87916 -0.00020 0.00320 0.00000 0.00319 1.88235 A12 1.89351 -0.00019 0.00313 0.00000 0.00311 1.89661 A13 1.94212 0.00003 0.00037 0.00000 0.00034 1.94246 A14 1.92790 -0.00018 0.00168 0.00000 0.00166 1.92956 A15 1.85816 0.00045 -0.00588 0.00000 -0.00582 1.85234 A16 1.99438 0.00011 0.00206 0.00000 0.00208 1.99646 A17 2.20117 -0.00022 -0.00014 0.00000 -0.00010 2.20107 A18 2.08755 0.00012 -0.00194 0.00000 -0.00190 2.08565 A19 1.90770 0.00025 -0.00191 0.00000 -0.00193 1.90577 A20 1.90275 0.00015 0.00437 0.00000 0.00435 1.90710 A21 1.92048 -0.00023 -0.00159 0.00000 -0.00151 1.91897 A22 1.87856 -0.00006 -0.00119 0.00000 -0.00118 1.87738 A23 1.92846 -0.00011 -0.00141 0.00000 -0.00141 1.92705 A24 1.92521 0.00002 0.00177 0.00000 0.00174 1.92695 A25 1.92033 -0.00004 0.00115 0.00000 0.00124 1.92157 A26 1.91056 0.00020 0.00495 0.00000 0.00493 1.91548 A27 1.90016 -0.00004 -0.00521 0.00000 -0.00523 1.89493 A28 1.92708 -0.00012 0.00213 0.00000 0.00213 1.92921 A29 1.92539 0.00006 -0.00280 0.00000 -0.00283 1.92256 A30 1.87968 -0.00006 -0.00036 0.00000 -0.00036 1.87932 A31 2.02300 -0.00048 0.00050 0.00000 0.00090 2.02390 A32 1.93812 0.00032 -0.00097 0.00000 -0.00063 1.93750 A33 2.32030 0.00033 0.00106 0.00000 0.00146 2.32176 A34 2.01885 0.00013 0.00041 0.00000 0.00038 2.01923 A35 1.94045 -0.00059 -0.00027 0.00000 -0.00015 1.94031 A36 2.32266 0.00051 0.00032 0.00000 0.00029 2.32294 A37 1.91054 0.00097 0.00095 0.00000 0.00088 1.91142 A38 1.98039 -0.00044 -0.00407 0.00000 -0.00412 1.97627 A39 1.90802 -0.00004 0.00798 0.00000 0.00798 1.91600 A40 1.91070 0.00062 0.00267 0.00000 0.00272 1.91342 A41 1.89693 0.00062 -0.00187 0.00000 -0.00187 1.89506 A42 1.81805 -0.00041 -0.00176 0.00000 -0.00174 1.81630 A43 1.94916 -0.00038 -0.00374 0.00000 -0.00372 1.94543 A44 1.96991 0.00101 0.00617 0.00000 0.00608 1.97599 A45 1.91396 -0.00041 -0.00201 0.00000 -0.00199 1.91197 A46 1.91466 0.00003 -0.00514 0.00000 -0.00513 1.90954 A47 1.81708 -0.00026 0.00158 0.00000 0.00166 1.81874 A48 1.90496 -0.00063 -0.00007 0.00000 -0.00008 1.90488 A49 1.94193 0.00025 -0.00015 0.00000 -0.00015 1.94178 D1 3.13950 0.00023 0.00405 0.00000 0.00404 -3.13965 D2 1.00210 0.00012 0.00589 0.00000 0.00591 1.00801 D3 -1.00344 0.00019 -0.00049 0.00000 -0.00052 -1.00397 D4 -0.00978 0.00039 0.01775 0.00000 0.01775 0.00797 D5 -2.14718 0.00028 0.01960 0.00000 0.01962 -2.12756 D6 2.13046 0.00035 0.01321 0.00000 0.01319 2.14365 D7 0.00531 0.00009 -0.00188 0.00000 -0.00188 0.00343 D8 3.13341 0.00028 0.01442 0.00000 0.01442 -3.13536 D9 -3.12800 -0.00008 -0.01665 0.00000 -0.01665 3.13853 D10 0.00010 0.00010 -0.00036 0.00000 -0.00036 -0.00026 D11 -0.96774 0.00002 -0.01707 0.00000 -0.01706 -0.98480 D12 -3.08841 0.00007 -0.02371 0.00000 -0.02371 -3.11212 D13 1.14422 0.00005 -0.02306 0.00000 -0.02305 1.12117 D14 -3.11904 -0.00003 -0.01646 0.00000 -0.01645 -3.13549 D15 1.04347 0.00002 -0.02309 0.00000 -0.02310 1.02037 D16 -1.00707 -0.00001 -0.02244 0.00000 -0.02245 -1.02952 D17 1.06534 -0.00033 -0.02050 0.00000 -0.02047 1.04487 D18 -1.05534 -0.00029 -0.02714 0.00000 -0.02712 -1.08245 D19 -3.10589 -0.00031 -0.02649 0.00000 -0.02646 -3.13235 D20 -1.07941 0.00022 0.01539 0.00000 0.01536 -1.06405 D21 3.08339 -0.00025 0.01479 0.00000 0.01479 3.09818 D22 0.94312 -0.00015 0.01248 0.00000 0.01247 0.95559 D23 1.08095 0.00008 0.01391 0.00000 0.01387 1.09482 D24 -1.03944 -0.00040 0.01331 0.00000 0.01331 -1.02614 D25 3.10348 -0.00030 0.01100 0.00000 0.01098 3.11446 D26 -3.09630 0.00030 0.01975 0.00000 0.01969 -3.07661 D27 1.06649 -0.00017 0.01915 0.00000 0.01913 1.08562 D28 -1.07377 -0.00007 0.01684 0.00000 0.01681 -1.05697 D29 3.13305 -0.00013 0.00262 0.00000 0.00263 3.13568 D30 0.00399 -0.00029 -0.01251 0.00000 -0.01251 -0.00852 D31 -1.00678 -0.00017 0.00364 0.00000 0.00362 -1.00315 D32 2.14735 -0.00034 -0.01149 0.00000 -0.01152 2.13584 D33 0.99765 0.00016 0.00000 0.00000 0.00004 0.99768 D34 -2.13141 -0.00001 -0.01512 0.00000 -0.01510 -2.14651 D35 3.07234 -0.00013 -0.01862 0.00000 -0.01861 3.05372 D36 -1.16179 0.00002 -0.01864 0.00000 -0.01865 -1.18043 D37 0.95169 0.00000 -0.01467 0.00000 -0.01468 0.93701 D38 -1.05704 -0.00012 -0.01942 0.00000 -0.01942 -1.07645 D39 0.99202 0.00003 -0.01945 0.00000 -0.01945 0.97258 D40 3.10550 0.00000 -0.01547 0.00000 -0.01548 3.09002 D41 1.04459 -0.00004 -0.02083 0.00000 -0.02083 1.02376 D42 3.09366 0.00011 -0.02085 0.00000 -0.02086 3.07279 D43 -1.07605 0.00008 -0.01688 0.00000 -0.01690 -1.09295 D44 1.05607 -0.00004 0.01582 0.00000 0.01588 1.07195 D45 -0.96107 -0.00007 0.01145 0.00000 0.01145 -0.94962 D46 -3.09876 -0.00013 0.01623 0.00000 0.01623 -3.08253 D47 -1.09824 0.00007 0.01584 0.00000 0.01590 -1.08234 D48 -3.11538 0.00004 0.01147 0.00000 0.01147 -3.10391 D49 1.03011 -0.00002 0.01624 0.00000 0.01625 1.04636 D50 3.07417 -0.00014 0.01803 0.00000 0.01811 3.09228 D51 1.05703 -0.00016 0.01366 0.00000 0.01368 1.07071 D52 -1.08066 -0.00023 0.01843 0.00000 0.01846 -1.06221 D53 0.01164 -0.00013 0.02022 0.00000 0.02023 0.03187 D54 2.12243 0.00002 0.02859 0.00000 0.02860 2.15103 D55 -2.08512 -0.00010 0.02771 0.00000 0.02771 -2.05740 D56 -2.09657 -0.00022 0.02453 0.00000 0.02452 -2.07205 D57 0.01422 -0.00007 0.03289 0.00000 0.03289 0.04711 D58 2.08986 -0.00018 0.03202 0.00000 0.03201 2.12186 D59 2.11160 -0.00008 0.02578 0.00000 0.02578 2.13738 D60 -2.06080 0.00006 0.03414 0.00000 0.03415 -2.02664 D61 0.01484 -0.00005 0.03326 0.00000 0.03327 0.04811 D62 3.07804 0.00159 0.02470 0.00000 0.02476 3.10280 D63 -0.00806 -0.00097 -0.02325 0.00000 -0.02323 -0.03129 D64 2.06488 0.00154 0.03205 0.00000 0.03210 2.09698 D65 -2.09172 0.00165 0.03819 0.00000 0.03819 -2.05353 D66 -0.01164 0.00128 0.03207 0.00000 0.03209 0.02044 D67 -1.00851 -0.00157 -0.02691 0.00000 -0.02687 -1.03538 D68 1.11807 -0.00146 -0.02078 0.00000 -0.02078 1.09729 D69 -3.08503 -0.00183 -0.02690 0.00000 -0.02689 -3.11192 D70 3.12100 0.00108 0.01491 0.00000 0.01489 3.13590 D71 0.02562 0.00019 0.00382 0.00000 0.00381 0.02942 D72 -2.10606 0.00074 0.01424 0.00000 0.01420 -2.09186 D73 -0.03170 0.00061 0.01604 0.00000 0.01603 -0.01567 D74 2.04332 0.00047 0.01669 0.00000 0.01670 2.06003 D75 1.09256 -0.00034 0.00055 0.00000 0.00052 1.09308 D76 -3.11627 -0.00046 0.00235 0.00000 0.00235 -3.11392 D77 -1.04125 -0.00061 0.00300 0.00000 0.00302 -1.03822 D78 0.01367 0.00018 -0.01609 0.00000 -0.01608 -0.00241 D79 -2.09850 -0.00066 -0.02323 0.00000 -0.02318 -2.12168 D80 2.13508 0.00010 -0.02398 0.00000 -0.02396 2.11112 D81 2.13708 -0.00026 -0.02052 0.00000 -0.02054 2.11654 D82 0.02490 -0.00110 -0.02766 0.00000 -0.02764 -0.00274 D83 -2.02470 -0.00033 -0.02841 0.00000 -0.02842 -2.05312 D84 -2.10190 0.00005 -0.02552 0.00000 -0.02554 -2.12745 D85 2.06910 -0.00078 -0.03266 0.00000 -0.03264 2.03646 D86 0.01950 -0.00002 -0.03341 0.00000 -0.03342 -0.01392 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.050492 0.001800 NO RMS Displacement 0.013909 0.001200 NO Predicted change in Energy=-1.889544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892468 0.538636 -0.588157 2 6 0 -0.480686 0.461638 -0.074547 3 6 0 -1.313431 2.860677 -0.518955 4 6 0 -2.325118 1.790563 -0.816770 5 1 0 -2.465270 -0.380547 -0.735354 6 1 0 -3.315512 2.073165 -1.184467 7 1 0 -1.710263 3.884595 -0.727791 8 1 0 -0.147346 -0.590240 0.104511 9 6 0 -0.892481 2.714672 0.950915 10 1 0 -0.071175 3.442552 1.172605 11 1 0 -1.758461 2.971904 1.610090 12 6 0 -0.425186 1.287082 1.219285 13 1 0 0.616995 1.285125 1.624274 14 1 0 -1.087026 0.801157 1.981108 15 6 0 0.428420 0.496274 -2.451984 16 6 0 -0.302378 2.626829 -2.838402 17 8 0 0.010853 1.399320 -3.434309 18 8 0 -0.675981 3.504215 -3.599408 19 8 0 0.691211 -0.627396 -2.838422 20 6 0 0.446528 1.149207 -1.087443 21 1 0 1.498309 1.143439 -0.703081 22 6 0 -0.051459 2.590485 -1.353389 23 1 0 0.734893 3.346315 -1.094893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504278 0.000000 3 C 2.394149 2.578052 0.000000 4 C 1.344162 2.391415 1.502447 0.000000 5 H 1.093008 2.254887 3.446607 2.177152 0.000000 6 H 2.176102 3.444587 2.251978 1.093593 2.635397 7 H 3.353825 3.695298 1.117808 2.184247 4.331458 8 H 2.190799 1.117866 3.695578 3.355544 2.474291 9 C 2.846727 2.509445 1.535915 2.455837 3.859735 10 H 3.853585 3.257136 2.177879 3.430297 4.897763 11 H 3.281926 3.282094 2.177902 2.757955 4.152061 12 C 2.445391 1.535721 2.507322 2.829975 3.280784 13 H 3.427754 2.183810 3.286691 3.856188 4.224058 14 H 2.705324 2.169940 3.247030 3.215574 3.267284 15 C 2.976939 2.545561 3.515828 3.454139 3.476935 16 C 3.457244 3.515500 2.541013 2.979566 4.259721 17 O 3.530437 3.522622 3.519742 3.530063 4.072281 18 O 4.397969 4.660479 3.210868 3.660510 5.147401 19 O 3.619215 3.193484 4.643832 4.362550 3.800948 20 C 2.468397 1.535720 2.519874 2.857730 3.307973 21 H 3.446210 2.185481 3.299802 3.879470 4.246591 22 C 2.860940 2.520250 1.536834 2.469283 3.877561 23 H 3.878513 3.292431 2.182471 3.444036 4.925425 6 7 8 9 10 6 H 0.000000 7 H 2.463058 0.000000 8 H 4.335028 4.812441 0.000000 9 C 3.292790 2.203529 3.492001 0.000000 10 H 4.237538 2.548238 4.172534 1.119597 0.000000 11 H 3.322903 2.510183 4.189430 1.118302 1.805501 12 C 3.840565 3.491362 2.200967 1.525910 2.184846 13 H 4.896390 4.207800 2.531974 2.185299 2.309127 14 H 4.074926 4.151404 2.518055 2.181900 2.943229 15 C 4.255609 4.362055 2.836845 4.271509 4.697637 16 C 3.481525 2.831747 4.362833 3.835995 4.099639 17 O 4.071923 4.057594 4.062835 4.666514 5.040356 18 O 3.853176 3.075811 5.546444 4.623385 4.810583 19 O 5.107096 5.529910 3.060296 5.294958 5.764898 20 C 3.875056 3.501920 2.190689 2.898022 3.261175 21 H 4.926357 4.220128 2.523099 3.304596 3.356695 22 C 3.309108 2.194932 3.500240 2.456126 2.665906 23 H 4.246729 2.530473 4.208727 2.689358 2.408434 11 12 13 14 15 11 H 0.000000 12 C 2.183798 0.000000 13 H 2.913454 1.118105 0.000000 14 H 2.302308 1.120058 1.806998 0.000000 15 C 5.235612 3.851264 4.156167 4.694873 0.000000 16 C 4.693435 4.274907 4.749830 5.213102 2.285312 17 O 5.572203 4.675326 5.096049 5.557867 1.398148 18 O 5.347334 5.310215 5.820910 6.214310 3.403526 19 O 6.224557 4.623479 4.855811 5.332050 1.216975 20 C 3.932033 2.469796 2.720467 3.448033 1.512819 21 H 4.393244 2.723226 2.492663 3.742457 2.149917 22 C 3.441154 2.908124 3.319227 3.923387 2.413071 23 H 3.697827 3.307816 3.414128 4.388507 3.171491 16 17 18 19 20 16 C 0.000000 17 O 1.399999 0.000000 18 O 1.220047 2.220265 0.000000 19 O 3.402529 2.219358 4.417977 0.000000 20 C 2.410412 2.400032 3.621609 2.506415 0.000000 21 H 3.162676 3.120514 4.323136 2.889108 1.119826 22 C 1.506501 2.398538 2.503904 3.621000 1.547902 23 H 2.152537 3.128561 2.878905 4.339607 2.215963 21 22 23 21 H 0.000000 22 C 2.217797 0.000000 23 H 2.364104 1.120914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988085 0.689898 1.449685 2 6 0 -1.078396 1.286237 0.071616 3 6 0 -1.065854 -1.291527 0.108098 4 6 0 -0.984161 -0.654157 1.466197 5 1 0 -0.938891 1.347507 2.321349 6 1 0 -0.930838 -1.287650 2.356022 7 1 0 -1.053764 -2.407777 0.165849 8 1 0 -1.077681 2.403979 0.088253 9 6 0 -2.343740 -0.782135 -0.574955 10 1 0 -2.380302 -1.171033 -1.624202 11 1 0 -3.236428 -1.184340 -0.034641 12 6 0 -2.362865 0.743653 -0.571954 13 1 0 -2.458369 1.136753 -1.614313 14 1 0 -3.241001 1.117443 0.014293 15 6 0 1.448985 1.146299 -0.197905 16 6 0 1.454675 -1.138895 -0.175423 17 8 0 2.204574 0.009579 0.105034 18 8 0 2.012687 -2.201525 0.043564 19 8 0 1.976514 2.216304 0.042575 20 6 0 0.099279 0.765140 -0.765030 21 1 0 0.026489 1.161409 -1.809867 22 6 0 0.106461 -0.782621 -0.745454 23 1 0 0.022792 -1.202520 -1.781375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075515 0.8833497 0.6603877 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 473.3003273093 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= 0.999985 -0.004374 -0.000715 0.003239 Ang= -0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005074 0.000807 -0.003760 Ang= 0.73 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) = -0.160005090667 A.U. after 8 cycles NFock= 7 Conv=0.71D-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 0.001154756 0.000706293 0.000230488 2 6 -0.000509436 -0.000382678 -0.000685388 3 6 0.000080219 -0.000048375 -0.000008058 4 6 0.000083387 -0.000261754 0.000236130 5 1 -0.000314743 -0.000120951 -0.000076574 6 1 -0.000169319 -0.000203203 0.000006012 7 1 0.000195482 0.000276821 -0.000265812 8 1 -0.000306925 -0.000379961 -0.000365691 9 6 0.000127476 -0.000053331 0.000279578 10 1 0.000025967 0.000025469 0.000403130 11 1 -0.000538350 -0.000117583 0.000068487 12 6 -0.000424329 0.000076276 0.000570373 13 1 0.000576261 0.000075519 -0.000076760 14 1 0.000341302 0.000151192 0.000193072 15 6 -0.004556828 0.004523870 0.002939830 16 6 0.001812474 0.000128086 -0.004263362 17 8 0.000050536 0.001308896 0.000730548 18 8 -0.000622830 -0.000516316 0.000154077 19 8 0.002669573 -0.005107361 -0.002327224 20 6 0.000305780 -0.000518720 -0.000470205 21 1 0.000560737 0.000255177 0.000795524 22 6 -0.000857286 -0.000161765 0.002398166 23 1 0.000316097 0.000344399 -0.000466341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107361 RMS 0.001355075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006031230 RMS 0.000606508 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 13 12 15 14 16 17 18 ITU= 0 -1 0 -1 0 -1 1 1 0 0 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00239 0.00268 0.00489 0.01112 0.01196 Eigenvalues --- 0.01408 0.01472 0.02045 0.02621 0.02907 Eigenvalues --- 0.03286 0.03748 0.04462 0.04484 0.04585 Eigenvalues --- 0.04735 0.04951 0.05045 0.05079 0.05279 Eigenvalues --- 0.05718 0.06402 0.07310 0.07847 0.07889 Eigenvalues --- 0.07934 0.08094 0.08758 0.09457 0.09936 Eigenvalues --- 0.12285 0.14954 0.15650 0.15990 0.18168 Eigenvalues --- 0.20692 0.22114 0.22843 0.24063 0.24602 Eigenvalues --- 0.25192 0.26105 0.26886 0.28738 0.29350 Eigenvalues --- 0.29989 0.31503 0.34078 0.36291 0.37064 Eigenvalues --- 0.37220 0.37227 0.37228 0.37230 0.37231 Eigenvalues --- 0.37236 0.37794 0.38957 0.41618 0.43819 Eigenvalues --- 0.64631 1.03263 1.15025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.42052011D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00098 -0.00098 Iteration 1 RMS(Cart)= 0.04337439 RMS(Int)= 0.00162150 Iteration 2 RMS(Cart)= 0.00154880 RMS(Int)= 0.00044942 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00044941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84267 -0.00082 0.00000 -0.01039 -0.01042 2.83226 R2 2.54010 -0.00029 0.00000 -0.00132 -0.00140 2.53870 R3 2.06549 0.00028 0.00000 0.00473 0.00473 2.07021 R4 2.11246 0.00021 0.00000 0.00398 0.00398 2.11644 R5 2.90209 0.00079 0.00000 0.00446 0.00447 2.90657 R6 2.90209 -0.00024 0.00000 -0.00447 -0.00446 2.89763 R7 2.83921 0.00011 0.00000 -0.00402 -0.00406 2.83516 R8 2.11235 0.00023 0.00000 0.00276 0.00276 2.11512 R9 2.90246 0.00073 0.00000 0.00160 0.00163 2.90409 R10 2.90419 0.00029 0.00000 0.00775 0.00776 2.91196 R11 2.06659 0.00010 0.00000 0.00283 0.00283 2.06942 R12 2.11573 0.00012 0.00000 0.00065 0.00065 2.11638 R13 2.11329 0.00043 0.00000 0.00424 0.00423 2.11752 R14 2.88355 0.00018 0.00000 0.00488 0.00493 2.88848 R15 2.11291 0.00051 0.00000 0.00518 0.00518 2.11810 R16 2.11660 -0.00014 0.00000 -0.00078 -0.00078 2.11582 R17 2.64212 0.00032 0.00000 0.00342 0.00382 2.64594 R18 2.29975 0.00603 0.00000 0.02578 0.02577 2.32552 R19 2.85881 -0.00012 0.00000 -0.00655 -0.00617 2.85264 R20 2.64561 -0.00142 0.00000 -0.00068 -0.00078 2.64483 R21 2.30555 -0.00028 0.00000 -0.01022 -0.01022 2.29533 R22 2.84687 0.00288 -0.00001 0.03131 0.03083 2.87771 R23 2.11616 0.00080 0.00000 0.01585 0.01585 2.13201 R24 2.92511 0.00053 0.00000 0.00503 0.00488 2.93000 R25 2.11822 0.00035 0.00000 -0.00172 -0.00171 2.11651 A1 1.99087 0.00029 0.00000 0.00976 0.00959 2.00046 A2 2.08837 0.00007 0.00000 -0.00012 -0.00014 2.08823 A3 2.20393 -0.00036 0.00000 -0.00952 -0.00953 2.19440 A4 1.96353 -0.00005 0.00000 -0.01277 -0.01291 1.95061 A5 1.86927 -0.00004 -0.00001 0.01238 0.01236 1.88163 A6 1.89497 -0.00005 0.00000 0.00922 0.00942 1.90439 A7 1.93911 0.00012 0.00000 0.00994 0.01016 1.94927 A8 1.92506 0.00002 0.00000 0.00412 0.00425 1.92931 A9 1.86837 0.00000 0.00001 -0.02330 -0.02356 1.84481 A10 1.95664 0.00019 0.00000 0.00822 0.00815 1.96479 A11 1.88235 -0.00028 0.00000 -0.01710 -0.01713 1.86522 A12 1.89661 -0.00008 0.00000 -0.00123 -0.00108 1.89554 A13 1.94246 0.00008 0.00000 0.00393 0.00415 1.94661 A14 1.92956 -0.00020 0.00000 -0.00860 -0.00856 1.92101 A15 1.85234 0.00030 -0.00001 0.01485 0.01458 1.86693 A16 1.99646 0.00006 0.00000 -0.00449 -0.00462 1.99184 A17 2.20107 -0.00028 0.00000 -0.00511 -0.00509 2.19598 A18 2.08565 0.00022 0.00000 0.00963 0.00965 2.09530 A19 1.90577 0.00012 0.00000 0.00668 0.00688 1.91265 A20 1.90710 0.00002 0.00000 -0.01053 -0.01028 1.89682 A21 1.91897 -0.00004 0.00000 0.00598 0.00519 1.92416 A22 1.87738 0.00001 0.00000 0.00280 0.00270 1.88007 A23 1.92705 -0.00008 0.00000 -0.00011 -0.00004 1.92701 A24 1.92695 -0.00003 0.00000 -0.00492 -0.00459 1.92236 A25 1.92157 -0.00008 0.00000 -0.00499 -0.00579 1.91578 A26 1.91548 0.00006 0.00000 -0.00906 -0.00885 1.90664 A27 1.89493 0.00006 -0.00001 0.01252 0.01273 1.90766 A28 1.92921 0.00002 0.00000 -0.00378 -0.00379 1.92542 A29 1.92256 -0.00002 0.00000 0.00505 0.00540 1.92796 A30 1.87932 -0.00004 0.00000 0.00065 0.00057 1.87989 A31 2.02390 -0.00042 0.00000 -0.00642 -0.00964 2.01426 A32 1.93750 0.00036 0.00000 0.00255 0.00109 1.93858 A33 2.32176 0.00007 0.00000 0.00488 0.00155 2.32330 A34 2.01923 0.00011 0.00000 0.00445 0.00370 2.02293 A35 1.94031 -0.00057 0.00000 -0.00342 -0.00425 1.93606 A36 2.32294 0.00049 0.00000 0.00153 0.00078 2.32373 A37 1.91142 0.00062 0.00000 0.00224 0.00333 1.91475 A38 1.97627 -0.00011 0.00000 0.00617 0.00612 1.98239 A39 1.91600 -0.00021 0.00001 -0.01304 -0.01289 1.90311 A40 1.91342 0.00034 0.00000 0.00066 0.00031 1.91372 A41 1.89506 0.00030 0.00000 0.00554 0.00541 1.90047 A42 1.81630 -0.00024 0.00000 0.00663 0.00710 1.82341 A43 1.94543 -0.00007 0.00000 -0.00496 -0.00519 1.94025 A44 1.97599 0.00067 0.00001 0.00727 0.00735 1.98335 A45 1.91197 -0.00041 0.00000 -0.00051 -0.00060 1.91138 A46 1.90954 0.00009 -0.00001 0.00914 0.00918 1.91872 A47 1.81874 -0.00017 0.00000 -0.00853 -0.00851 1.81023 A48 1.90488 -0.00041 0.00000 -0.01750 -0.01750 1.88738 A49 1.94178 0.00023 0.00000 0.00962 0.00944 1.95122 D1 -3.13965 0.00011 0.00000 0.00601 0.00583 -3.13382 D2 1.00801 0.00001 0.00001 -0.00690 -0.00716 1.00085 D3 -1.00397 0.00006 0.00000 0.00929 0.00923 -0.99473 D4 0.00797 0.00010 0.00002 -0.01472 -0.01483 -0.00686 D5 -2.12756 0.00001 0.00002 -0.02764 -0.02782 -2.15538 D6 2.14365 0.00006 0.00001 -0.01145 -0.01142 2.13223 D7 0.00343 0.00010 0.00000 -0.00239 -0.00242 0.00101 D8 -3.13536 0.00001 0.00001 -0.01705 -0.01684 3.13099 D9 3.13853 0.00010 -0.00002 0.02001 0.01973 -3.12492 D10 -0.00026 0.00001 0.00000 0.00535 0.00532 0.00506 D11 -0.98480 0.00011 -0.00002 0.05191 0.05176 -0.93304 D12 -3.11212 0.00010 -0.00002 0.06580 0.06582 -3.04630 D13 1.12117 0.00007 -0.00002 0.06289 0.06283 1.18399 D14 -3.13549 0.00013 -0.00002 0.05335 0.05310 -3.08238 D15 1.02037 0.00011 -0.00002 0.06724 0.06717 1.08754 D16 -1.02952 0.00008 -0.00002 0.06433 0.06417 -0.96535 D17 1.04487 0.00004 -0.00002 0.05717 0.05691 1.10178 D18 -1.08245 0.00002 -0.00003 0.07106 0.07097 -1.01149 D19 -3.13235 -0.00001 -0.00003 0.06815 0.06797 -3.06437 D20 -1.06405 -0.00006 0.00002 -0.03654 -0.03678 -1.10083 D21 3.09818 -0.00021 0.00001 -0.03845 -0.03854 3.05964 D22 0.95559 -0.00021 0.00001 -0.02415 -0.02398 0.93161 D23 1.09482 -0.00014 0.00001 -0.04364 -0.04384 1.05098 D24 -1.02614 -0.00029 0.00001 -0.04556 -0.04560 -1.07174 D25 3.11446 -0.00030 0.00001 -0.03125 -0.03104 3.08343 D26 -3.07661 0.00001 0.00002 -0.04353 -0.04355 -3.12016 D27 1.08562 -0.00014 0.00002 -0.04545 -0.04532 1.04030 D28 -1.05697 -0.00014 0.00002 -0.03114 -0.03075 -1.08772 D29 3.13568 -0.00018 0.00000 -0.00672 -0.00659 3.12908 D30 -0.00852 -0.00010 -0.00001 0.00686 0.00689 -0.00163 D31 -1.00315 -0.00015 0.00000 -0.00830 -0.00802 -1.01118 D32 2.13584 -0.00007 -0.00001 0.00528 0.00546 2.14130 D33 0.99768 0.00001 0.00000 -0.00040 -0.00038 0.99731 D34 -2.14651 0.00009 -0.00001 0.01318 0.01310 -2.13340 D35 3.05372 -0.00008 -0.00002 0.05695 0.05687 3.11060 D36 -1.18043 0.00001 -0.00002 0.05811 0.05813 -1.12230 D37 0.93701 -0.00003 -0.00001 0.04908 0.04918 0.98619 D38 -1.07645 0.00001 -0.00002 0.05815 0.05808 -1.01837 D39 0.97258 0.00011 -0.00002 0.05931 0.05934 1.03192 D40 3.09002 0.00006 -0.00002 0.05028 0.05039 3.14041 D41 1.02376 0.00000 -0.00002 0.05915 0.05921 1.08297 D42 3.07279 0.00009 -0.00002 0.06032 0.06047 3.13326 D43 -1.09295 0.00005 -0.00002 0.05129 0.05152 -1.04143 D44 1.07195 0.00002 0.00002 -0.01865 -0.01865 1.05331 D45 -0.94962 0.00010 0.00001 -0.01208 -0.01209 -0.96171 D46 -3.08253 0.00002 0.00002 -0.02954 -0.02944 -3.11197 D47 -1.08234 -0.00003 0.00002 -0.02250 -0.02254 -1.10489 D48 -3.10391 0.00005 0.00001 -0.01593 -0.01599 -3.11990 D49 1.04636 -0.00003 0.00002 -0.03339 -0.03334 1.01302 D50 3.09228 -0.00019 0.00002 -0.03146 -0.03160 3.06068 D51 1.07071 -0.00012 0.00001 -0.02489 -0.02504 1.04567 D52 -1.06221 -0.00019 0.00002 -0.04235 -0.04239 -1.10460 D53 0.03187 -0.00018 0.00002 -0.06593 -0.06594 -0.03407 D54 2.15103 -0.00014 0.00003 -0.08308 -0.08319 2.06784 D55 -2.05740 -0.00018 0.00003 -0.08146 -0.08146 -2.13886 D56 -2.07205 -0.00024 0.00002 -0.07803 -0.07789 -2.14994 D57 0.04711 -0.00021 0.00003 -0.09518 -0.09514 -0.04803 D58 2.12186 -0.00025 0.00003 -0.09356 -0.09341 2.02845 D59 2.13738 -0.00020 0.00003 -0.07833 -0.07832 2.05906 D60 -2.02664 -0.00016 0.00003 -0.09548 -0.09557 -2.12221 D61 0.04811 -0.00020 0.00003 -0.09386 -0.09384 -0.04573 D62 3.10280 0.00065 0.00002 0.11044 0.10953 -3.07086 D63 -0.03129 -0.00030 -0.00002 -0.00822 -0.00828 -0.03957 D64 2.09698 0.00062 0.00003 -0.00632 -0.00650 2.09048 D65 -2.05353 0.00049 0.00004 -0.01485 -0.01499 -2.06852 D66 0.02044 0.00042 0.00003 -0.01452 -0.01468 0.00576 D67 -1.03538 -0.00055 -0.00003 -0.15218 -0.15237 -1.18776 D68 1.09729 -0.00068 -0.00002 -0.16072 -0.16086 0.93643 D69 -3.11192 -0.00074 -0.00003 -0.16039 -0.16055 3.01072 D70 3.13590 0.00052 0.00001 0.09230 0.09248 -3.05481 D71 0.02942 0.00000 0.00000 0.02881 0.02878 0.05820 D72 -2.09186 0.00052 0.00001 -0.03440 -0.03413 -2.12599 D73 -0.01567 0.00027 0.00002 -0.03657 -0.03638 -0.05206 D74 2.06003 0.00024 0.00002 -0.03838 -0.03814 2.02188 D75 1.09308 -0.00011 0.00000 -0.11281 -0.11271 0.98037 D76 -3.11392 -0.00036 0.00000 -0.11498 -0.11497 3.05430 D77 -1.03822 -0.00038 0.00000 -0.11678 -0.11673 -1.15495 D78 -0.00241 0.00019 -0.00002 0.02142 0.02134 0.01893 D79 -2.12168 -0.00030 -0.00002 0.01798 0.01783 -2.10386 D80 2.11112 0.00017 -0.00002 0.03878 0.03873 2.14985 D81 2.11654 0.00009 -0.00002 0.03281 0.03284 2.14937 D82 -0.00274 -0.00040 -0.00003 0.02938 0.02932 0.02658 D83 -2.05312 0.00007 -0.00003 0.05018 0.05023 -2.00289 D84 -2.12745 0.00027 -0.00003 0.04071 0.04072 -2.08672 D85 2.03646 -0.00022 -0.00003 0.03728 0.03721 2.07367 D86 -0.01392 0.00024 -0.00003 0.05808 0.05812 0.04420 Item Value Threshold Converged? Maximum Force 0.006031 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.294036 0.001800 NO RMS Displacement 0.043417 0.001200 NO Predicted change in Energy=-5.560927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919352 0.571656 -0.582842 2 6 0 -0.511177 0.459939 -0.081985 3 6 0 -1.304923 2.878253 -0.509840 4 6 0 -2.335868 1.829250 -0.805890 5 1 0 -2.509067 -0.336516 -0.748968 6 1 0 -3.322971 2.120610 -1.180008 7 1 0 -1.674501 3.914325 -0.716561 8 1 0 -0.211439 -0.606974 0.079844 9 6 0 -0.903794 2.705994 0.963626 10 1 0 -0.108322 3.449552 1.225572 11 1 0 -1.796389 2.920889 1.606052 12 6 0 -0.405956 1.282564 1.213365 13 1 0 0.661278 1.297921 1.555531 14 1 0 -1.013505 0.790331 2.014736 15 6 0 0.444663 0.482275 -2.441622 16 6 0 -0.306083 2.604990 -2.855648 17 8 0 0.038573 1.379389 -3.436986 18 8 0 -0.765473 3.439332 -3.609426 19 8 0 0.846808 -0.608276 -2.845833 20 6 0 0.432730 1.138206 -1.082076 21 1 0 1.480315 1.129856 -0.663314 22 6 0 -0.049735 2.586281 -1.354680 23 1 0 0.747160 3.339821 -1.127630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498765 0.000000 3 C 2.388146 2.580957 0.000000 4 C 1.343420 2.393439 1.500300 0.000000 5 H 1.095508 2.251838 3.441205 2.173426 0.000000 6 H 2.173939 3.445238 2.257358 1.095092 2.624062 7 H 3.354292 3.699837 1.119271 2.189275 4.332113 8 H 2.178369 1.119971 3.700033 3.351554 2.457473 9 C 2.824591 2.508428 1.536776 2.439406 3.842752 10 H 3.851295 3.287824 2.184008 3.422598 4.898643 11 H 3.213296 3.249233 2.172638 2.701884 4.082244 12 C 2.454001 1.538088 2.514718 2.846194 3.300795 13 H 3.429250 2.181358 3.260238 3.852467 4.246550 14 H 2.759672 2.181223 3.289046 3.283889 3.338345 15 C 3.008591 2.545980 3.540274 3.495899 3.501431 16 C 3.450034 3.512337 2.564210 2.987191 4.236001 17 O 3.554159 3.521881 3.552431 3.572536 4.081697 18 O 4.326108 4.624315 3.195817 3.594206 5.047709 19 O 3.763644 3.259457 4.716217 4.498036 3.966434 20 C 2.470325 1.533358 2.524808 2.866872 3.307558 21 H 3.446128 2.180085 3.292111 3.882361 4.251206 22 C 2.854806 2.520717 1.540941 2.469954 3.867551 23 H 3.881987 3.312176 2.192204 3.448247 4.925633 6 7 8 9 10 6 H 0.000000 7 H 2.479849 0.000000 8 H 4.325341 4.818399 0.000000 9 C 3.284853 2.208412 3.498026 0.000000 10 H 4.229287 2.537875 4.216483 1.119943 0.000000 11 H 3.276130 2.529092 4.157788 1.120543 1.809371 12 C 3.865170 3.501427 2.212027 1.528518 2.187367 13 H 4.902472 4.178976 2.562794 2.186886 2.308825 14 H 4.160488 4.201933 2.517852 2.187837 2.917806 15 C 4.297775 4.386988 2.823955 4.284737 4.749614 16 C 3.484825 2.857031 4.352331 3.867081 4.172380 17 O 4.116228 4.094050 4.046757 4.691836 5.103587 18 O 3.765885 3.069302 5.503659 4.633543 4.879462 19 O 5.254412 5.598636 3.111185 5.344247 5.827056 20 C 3.883297 3.504407 2.193322 2.903300 3.310633 21 H 4.931543 4.208203 2.535921 3.288635 3.387129 22 C 3.310806 2.193345 3.504410 2.473518 2.721464 23 H 4.249140 2.522594 4.237228 2.738748 2.506282 11 12 13 14 15 11 H 0.000000 12 C 2.184403 0.000000 13 H 2.945625 1.120848 0.000000 14 H 2.306340 1.119644 1.809258 0.000000 15 C 5.229992 3.837049 4.085270 4.698965 0.000000 16 C 4.714613 4.279680 4.701353 5.245386 2.289313 17 O 5.583507 4.672553 5.031861 5.583470 1.400169 18 O 5.341608 5.295301 5.770445 6.221729 3.401820 19 O 6.265842 4.649923 4.800002 5.389063 1.230614 20 C 3.920837 2.448118 2.652303 3.435528 1.509554 21 H 4.369738 2.665194 2.371147 3.675101 2.157386 22 C 3.453795 2.901970 3.261095 3.937925 2.419238 23 H 3.757415 3.322987 3.372845 4.412970 3.159691 16 17 18 19 20 16 C 0.000000 17 O 1.399585 0.000000 18 O 1.214639 2.218015 0.000000 19 O 3.413844 2.225651 4.423309 0.000000 20 C 2.417201 2.399820 3.621929 2.516446 0.000000 21 H 3.189603 3.135944 4.365411 2.861088 1.128213 22 C 1.522816 2.408399 2.514727 3.637654 1.550487 23 H 2.152985 3.111032 2.908139 4.306928 2.224422 21 22 23 21 H 0.000000 22 C 2.222659 0.000000 23 H 2.374247 1.120007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994376 0.600425 1.490732 2 6 0 -1.041476 1.299004 0.165566 3 6 0 -1.116718 -1.276716 0.019468 4 6 0 -1.034090 -0.740449 1.418214 5 1 0 -0.918771 1.189344 2.411383 6 1 0 -1.000914 -1.429547 2.268668 7 1 0 -1.135460 -2.395404 -0.011391 8 1 0 -0.997648 2.412129 0.281183 9 6 0 -2.379628 -0.673706 -0.615446 10 1 0 -2.468501 -1.020386 -1.676665 11 1 0 -3.276037 -1.049268 -0.057753 12 6 0 -2.324272 0.852659 -0.556186 13 1 0 -2.334619 1.282965 -1.591092 14 1 0 -3.215128 1.255790 -0.010782 15 6 0 1.480265 1.124192 -0.138205 16 6 0 1.434750 -1.163561 -0.209395 17 8 0 2.213811 -0.043714 0.103409 18 8 0 1.929476 -2.242719 0.047530 19 8 0 2.094386 2.177474 0.028720 20 6 0 0.118784 0.802443 -0.705302 21 1 0 0.032292 1.263400 -1.731412 22 6 0 0.087186 -0.745796 -0.782555 23 1 0 0.030856 -1.108327 -1.840767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3059173 0.8756021 0.6554916 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 472.5783163995 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= 0.999703 -0.019307 0.002081 0.014755 Ang= -2.80 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) = -0.158900837879 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 -0.002287155 -0.001905472 -0.002114978 2 6 0.001306852 -0.001088175 0.003015341 3 6 0.003348790 0.000800181 -0.002042295 4 6 -0.001434104 -0.000309177 -0.002602950 5 1 0.000328450 0.000757595 0.000964900 6 1 0.000769992 0.000196485 0.000874780 7 1 0.000041302 -0.000942088 0.000378535 8 1 0.000492204 0.001235129 0.000419651 9 6 0.001317625 0.000199242 0.000819746 10 1 -0.000366469 -0.000530209 -0.000199239 11 1 0.000720206 0.000023880 -0.000258583 12 6 -0.000923414 0.000626009 0.000100261 13 1 -0.001038117 -0.000061692 0.000260644 14 1 0.000155963 0.000409797 -0.000678993 15 6 0.015633178 -0.011438527 -0.010849329 16 6 -0.001256698 -0.010099803 0.014146117 17 8 -0.000463591 -0.002218778 0.003241118 18 8 -0.001126914 0.007980262 -0.006489949 19 8 -0.011378472 0.018499076 0.008256761 20 6 0.001388202 0.000221407 -0.000052958 21 1 -0.003101537 -0.000124836 -0.002617805 22 6 -0.002149294 -0.001828813 -0.005761987 23 1 0.000023001 -0.000401493 0.001191212 ------------------------------------------------------------------- Cartesian Forces: Max 0.018499076 RMS 0.004790140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022823953 RMS 0.002244919 Search for a local minimum. Step number 19 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 13 12 15 14 16 17 19 18 DE= 1.10D-03 DEPred=-5.56D-04 R=-1.99D+00 Trust test=-1.99D+00 RLast= 5.58D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75098. Iteration 1 RMS(Cart)= 0.03261271 RMS(Int)= 0.00087931 Iteration 2 RMS(Cart)= 0.00087459 RMS(Int)= 0.00008385 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00008385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83226 0.00215 0.00782 0.00000 0.00783 2.84008 R2 2.53870 0.00020 0.00105 0.00000 0.00107 2.53976 R3 2.07021 -0.00095 -0.00355 0.00000 -0.00355 2.06666 R4 2.11644 -0.00098 -0.00299 0.00000 -0.00299 2.11345 R5 2.90657 -0.00027 -0.00336 0.00000 -0.00336 2.90320 R6 2.89763 0.00156 0.00335 0.00000 0.00335 2.90098 R7 2.83516 0.00103 0.00305 0.00000 0.00305 2.83821 R8 2.11512 -0.00096 -0.00208 0.00000 -0.00208 2.11304 R9 2.90409 0.00039 -0.00122 0.00000 -0.00122 2.90286 R10 2.91196 -0.00372 -0.00583 0.00000 -0.00583 2.90613 R11 2.06942 -0.00094 -0.00213 0.00000 -0.00213 2.06730 R12 2.11638 -0.00066 -0.00049 0.00000 -0.00049 2.11589 R13 2.11752 -0.00072 -0.00318 0.00000 -0.00318 2.11434 R14 2.88848 -0.00125 -0.00370 0.00000 -0.00371 2.88477 R15 2.11810 -0.00091 -0.00389 0.00000 -0.00389 2.11420 R16 2.11582 -0.00075 0.00059 0.00000 0.00059 2.11641 R17 2.64594 -0.00437 -0.00287 0.00000 -0.00294 2.64299 R18 2.32552 -0.02282 -0.01936 0.00000 -0.01936 2.30617 R19 2.85264 -0.00220 0.00463 0.00000 0.00456 2.85720 R20 2.64483 -0.00095 0.00059 0.00000 0.00061 2.64544 R21 2.29533 0.00994 0.00768 0.00000 0.00768 2.30301 R22 2.87771 -0.00714 -0.02315 0.00000 -0.02307 2.85464 R23 2.13201 -0.00385 -0.01190 0.00000 -0.01190 2.12011 R24 2.93000 -0.00244 -0.00367 0.00000 -0.00364 2.92635 R25 2.11651 -0.00001 0.00129 0.00000 0.00129 2.11779 A1 2.00046 -0.00066 -0.00720 0.00000 -0.00717 1.99329 A2 2.08823 0.00021 0.00011 0.00000 0.00011 2.08834 A3 2.19440 0.00046 0.00716 0.00000 0.00716 2.20156 A4 1.95061 -0.00005 0.00970 0.00000 0.00973 1.96034 A5 1.88163 0.00051 -0.00928 0.00000 -0.00928 1.87235 A6 1.90439 -0.00074 -0.00707 0.00000 -0.00711 1.89728 A7 1.94927 -0.00020 -0.00763 0.00000 -0.00767 1.94160 A8 1.92931 0.00051 -0.00319 0.00000 -0.00322 1.92609 A9 1.84481 -0.00004 0.01770 0.00000 0.01775 1.86256 A10 1.96479 -0.00031 -0.00612 0.00000 -0.00611 1.95868 A11 1.86522 0.00060 0.01287 0.00000 0.01287 1.87809 A12 1.89554 -0.00007 0.00081 0.00000 0.00078 1.89632 A13 1.94661 -0.00026 -0.00312 0.00000 -0.00316 1.94345 A14 1.92101 0.00011 0.00643 0.00000 0.00642 1.92743 A15 1.86693 -0.00005 -0.01095 0.00000 -0.01090 1.85602 A16 1.99184 -0.00032 0.00347 0.00000 0.00349 1.99533 A17 2.19598 0.00061 0.00382 0.00000 0.00382 2.19980 A18 2.09530 -0.00028 -0.00725 0.00000 -0.00725 2.08805 A19 1.91265 0.00012 -0.00517 0.00000 -0.00520 1.90745 A20 1.89682 -0.00006 0.00772 0.00000 0.00767 1.90449 A21 1.92416 0.00004 -0.00390 0.00000 -0.00375 1.92041 A22 1.88007 -0.00003 -0.00202 0.00000 -0.00201 1.87807 A23 1.92701 -0.00013 0.00003 0.00000 0.00002 1.92702 A24 1.92236 0.00005 0.00345 0.00000 0.00339 1.92575 A25 1.91578 0.00002 0.00435 0.00000 0.00450 1.92028 A26 1.90664 0.00018 0.00664 0.00000 0.00661 1.91324 A27 1.90766 -0.00002 -0.00956 0.00000 -0.00960 1.89806 A28 1.92542 -0.00039 0.00284 0.00000 0.00284 1.92826 A29 1.92796 0.00026 -0.00405 0.00000 -0.00412 1.92384 A30 1.87989 -0.00006 -0.00043 0.00000 -0.00042 1.87948 A31 2.01426 0.00029 0.00724 0.00000 0.00785 2.02211 A32 1.93858 -0.00007 -0.00081 0.00000 -0.00054 1.93804 A33 2.32330 0.00013 -0.00116 0.00000 -0.00055 2.32276 A34 2.02293 -0.00004 -0.00278 0.00000 -0.00264 2.02029 A35 1.93606 0.00057 0.00319 0.00000 0.00335 1.93941 A36 2.32373 -0.00047 -0.00059 0.00000 -0.00045 2.32328 A37 1.91475 -0.00039 -0.00250 0.00000 -0.00271 1.91204 A38 1.98239 0.00100 -0.00460 0.00000 -0.00459 1.97780 A39 1.90311 0.00041 0.00968 0.00000 0.00966 1.91276 A40 1.91372 -0.00068 -0.00023 0.00000 -0.00017 1.91356 A41 1.90047 -0.00040 -0.00406 0.00000 -0.00404 1.89643 A42 1.82341 -0.00053 -0.00533 0.00000 -0.00542 1.81798 A43 1.94025 0.00017 0.00390 0.00000 0.00394 1.94419 A44 1.98335 -0.00151 -0.00552 0.00000 -0.00554 1.97781 A45 1.91138 0.00146 0.00045 0.00000 0.00046 1.91184 A46 1.91872 -0.00039 -0.00689 0.00000 -0.00690 1.91181 A47 1.81023 0.00043 0.00639 0.00000 0.00638 1.81661 A48 1.88738 0.00096 0.01314 0.00000 0.01314 1.90052 A49 1.95122 -0.00097 -0.00709 0.00000 -0.00706 1.94417 D1 -3.13382 0.00008 -0.00438 0.00000 -0.00434 -3.13816 D2 1.00085 0.00002 0.00538 0.00000 0.00543 1.00628 D3 -0.99473 0.00018 -0.00693 0.00000 -0.00692 -1.00166 D4 -0.00686 0.00041 0.01113 0.00000 0.01116 0.00430 D5 -2.15538 0.00034 0.02089 0.00000 0.02093 -2.13445 D6 2.13223 0.00050 0.00858 0.00000 0.00858 2.14080 D7 0.00101 -0.00002 0.00182 0.00000 0.00183 0.00283 D8 3.13099 0.00049 0.01265 0.00000 0.01261 -3.13959 D9 -3.12492 -0.00037 -0.01482 0.00000 -0.01477 -3.13969 D10 0.00506 0.00014 -0.00399 0.00000 -0.00399 0.00107 D11 -0.93304 -0.00032 -0.03887 0.00000 -0.03884 -0.97189 D12 -3.04630 0.00003 -0.04943 0.00000 -0.04944 -3.09574 D13 1.18399 0.00000 -0.04718 0.00000 -0.04718 1.13682 D14 -3.08238 -0.00047 -0.03988 0.00000 -0.03984 -3.12222 D15 1.08754 -0.00012 -0.05044 0.00000 -0.05043 1.03711 D16 -0.96535 -0.00015 -0.04819 0.00000 -0.04817 -1.01352 D17 1.10178 -0.00096 -0.04273 0.00000 -0.04269 1.05909 D18 -1.01149 -0.00060 -0.05329 0.00000 -0.05328 -1.06477 D19 -3.06437 -0.00063 -0.05105 0.00000 -0.05102 -3.11539 D20 -1.10083 0.00111 0.02762 0.00000 0.02767 -1.07316 D21 3.05964 0.00065 0.02895 0.00000 0.02897 3.08860 D22 0.93161 0.00061 0.01801 0.00000 0.01798 0.94959 D23 1.05098 0.00088 0.03292 0.00000 0.03296 1.08394 D24 -1.07174 0.00042 0.03424 0.00000 0.03426 -1.03748 D25 3.08343 0.00038 0.02331 0.00000 0.02327 3.10669 D26 -3.12016 0.00090 0.03271 0.00000 0.03272 -3.08745 D27 1.04030 0.00044 0.03403 0.00000 0.03401 1.07432 D28 -1.08772 0.00040 0.02309 0.00000 0.02303 -1.06469 D29 3.12908 0.00036 0.00495 0.00000 0.00493 3.13401 D30 -0.00163 -0.00012 -0.00517 0.00000 -0.00518 -0.00681 D31 -1.01118 0.00026 0.00602 0.00000 0.00597 -1.00520 D32 2.14130 -0.00023 -0.00410 0.00000 -0.00413 2.13716 D33 0.99731 0.00047 0.00028 0.00000 0.00028 0.99759 D34 -2.13340 -0.00001 -0.00984 0.00000 -0.00983 -2.14324 D35 3.11060 0.00008 -0.04271 0.00000 -0.04270 3.06790 D36 -1.12230 0.00008 -0.04365 0.00000 -0.04366 -1.16596 D37 0.98619 0.00013 -0.03693 0.00000 -0.03695 0.94923 D38 -1.01837 -0.00006 -0.04362 0.00000 -0.04361 -1.06198 D39 1.03192 -0.00006 -0.04456 0.00000 -0.04457 0.98734 D40 3.14041 -0.00001 -0.03784 0.00000 -0.03786 3.10254 D41 1.08297 -0.00011 -0.04447 0.00000 -0.04448 1.03849 D42 3.13326 -0.00011 -0.04541 0.00000 -0.04544 3.08782 D43 -1.04143 -0.00006 -0.03869 0.00000 -0.03873 -1.08017 D44 1.05331 -0.00011 0.01400 0.00000 0.01400 1.06731 D45 -0.96171 -0.00069 0.00908 0.00000 0.00908 -0.95262 D46 -3.11197 -0.00019 0.02211 0.00000 0.02209 -3.08988 D47 -1.10489 0.00025 0.01693 0.00000 0.01694 -1.08795 D48 -3.11990 -0.00033 0.01201 0.00000 0.01202 -3.10788 D49 1.01302 0.00017 0.02504 0.00000 0.02503 1.03805 D50 3.06068 0.00053 0.02373 0.00000 0.02376 3.08444 D51 1.04567 -0.00004 0.01881 0.00000 0.01884 1.06451 D52 -1.10460 0.00045 0.03184 0.00000 0.03185 -1.07275 D53 -0.03407 0.00023 0.04952 0.00000 0.04953 0.01546 D54 2.06784 0.00023 0.06247 0.00000 0.06250 2.13034 D55 -2.13886 0.00007 0.06117 0.00000 0.06118 -2.07768 D56 -2.14994 0.00013 0.05850 0.00000 0.05848 -2.09147 D57 -0.04803 0.00013 0.07145 0.00000 0.07145 0.02342 D58 2.02845 -0.00003 0.07015 0.00000 0.07013 2.09858 D59 2.05906 0.00022 0.05882 0.00000 0.05882 2.11788 D60 -2.12221 0.00021 0.07177 0.00000 0.07180 -2.05042 D61 -0.04573 0.00006 0.07047 0.00000 0.07047 0.02474 D62 -3.07086 -0.00168 -0.08225 0.00000 -0.08209 3.13024 D63 -0.03957 0.00108 0.00622 0.00000 0.00624 -0.03333 D64 2.09048 -0.00194 0.00488 0.00000 0.00492 2.09539 D65 -2.06852 -0.00103 0.01126 0.00000 0.01128 -2.05724 D66 0.00576 -0.00131 0.01102 0.00000 0.01105 0.01681 D67 -1.18776 0.00149 0.11443 0.00000 0.11447 -1.07328 D68 0.93643 0.00240 0.12080 0.00000 0.12084 1.05727 D69 3.01072 0.00212 0.12057 0.00000 0.12061 3.13133 D70 -3.05481 -0.00202 -0.06945 0.00000 -0.06949 -3.12430 D71 0.05820 -0.00028 -0.02161 0.00000 -0.02161 0.03659 D72 -2.12599 -0.00178 0.02563 0.00000 0.02558 -2.10040 D73 -0.05206 -0.00053 0.02732 0.00000 0.02729 -0.02477 D74 2.02188 -0.00098 0.02864 0.00000 0.02860 2.05049 D75 0.98037 0.00038 0.08465 0.00000 0.08463 1.06500 D76 3.05430 0.00163 0.08634 0.00000 0.08634 3.14063 D77 -1.15495 0.00118 0.08766 0.00000 0.08765 -1.06730 D78 0.01893 -0.00023 -0.01602 0.00000 -0.01601 0.00292 D79 -2.10386 0.00056 -0.01339 0.00000 -0.01336 -2.11722 D80 2.14985 -0.00035 -0.02908 0.00000 -0.02908 2.12077 D81 2.14937 0.00029 -0.02466 0.00000 -0.02466 2.12471 D82 0.02658 0.00108 -0.02202 0.00000 -0.02201 0.00457 D83 -2.00289 0.00017 -0.03772 0.00000 -0.03773 -2.04062 D84 -2.08672 -0.00041 -0.03058 0.00000 -0.03059 -2.11731 D85 2.07367 0.00039 -0.02795 0.00000 -0.02794 2.04574 D86 0.04420 -0.00053 -0.04364 0.00000 -0.04366 0.00054 Item Value Threshold Converged? Maximum Force 0.022824 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.220440 0.001800 NO RMS Displacement 0.032619 0.001200 NO Predicted change in Energy=-1.269207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899204 0.546839 -0.586857 2 6 0 -0.488251 0.461131 -0.076368 3 6 0 -1.311358 2.865124 -0.516694 4 6 0 -2.327846 1.800204 -0.814098 5 1 0 -2.476231 -0.369664 -0.738809 6 1 0 -3.317415 2.084974 -1.183450 7 1 0 -1.701438 3.892130 -0.725037 8 1 0 -0.163198 -0.594618 0.098366 9 6 0 -0.895339 2.712582 0.954139 10 1 0 -0.080351 3.444572 1.185819 11 1 0 -1.768104 2.959293 1.609320 12 6 0 -0.420417 1.285971 1.217958 13 1 0 0.628380 1.288254 1.607453 14 1 0 -1.069004 0.798462 1.989949 15 6 0 0.432491 0.492969 -2.449454 16 6 0 -0.303244 2.621432 -2.842750 17 8 0 0.017830 1.394370 -3.435177 18 8 0 -0.698533 3.488768 -3.602160 19 8 0 0.730156 -0.623955 -2.840841 20 6 0 0.443118 1.146483 -1.086057 21 1 0 1.493955 1.140022 -0.693130 22 6 0 -0.051018 2.589481 -1.353689 23 1 0 0.737992 3.344843 -1.103018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502908 0.000000 3 C 2.392683 2.578871 0.000000 4 C 1.343985 2.391960 1.501916 0.000000 5 H 1.093631 2.254132 3.445304 2.176239 0.000000 6 H 2.175570 3.444803 2.253323 1.093966 2.632593 7 H 3.353979 3.696532 1.118172 2.185514 4.331672 8 H 2.187733 1.118390 3.696808 3.354619 2.470140 9 C 2.841277 2.509322 1.536128 2.451769 3.855585 10 H 3.853241 3.265030 2.179378 3.428535 4.898248 11 H 3.265014 3.274200 2.176562 2.744040 4.134866 12 C 2.447547 1.536309 2.509287 2.834074 3.285793 13 H 3.428320 2.183175 3.280413 3.855552 4.229923 14 H 2.718910 2.172725 3.257773 3.232777 3.284955 15 C 2.984790 2.545646 3.521888 3.464493 3.482974 16 C 3.455442 3.514825 2.546806 2.981419 4.253833 17 O 3.536419 3.522591 3.528088 3.540756 4.074624 18 O 4.380481 4.652098 3.206960 3.644064 5.123133 19 O 3.655782 3.210021 4.662951 4.397228 3.842411 20 C 2.468856 1.535131 2.521128 2.859992 3.307852 21 H 3.446258 2.184132 3.298013 3.880289 4.247778 22 C 2.859408 2.520436 1.537855 2.469426 3.875084 23 H 3.879439 3.297496 2.184889 3.445104 4.925590 6 7 8 9 10 6 H 0.000000 7 H 2.467253 0.000000 8 H 4.332708 4.814050 0.000000 9 C 3.290841 2.204714 3.493701 0.000000 10 H 4.235626 2.545506 4.183835 1.119683 0.000000 11 H 3.311249 2.514727 4.181984 1.118860 1.806477 12 C 3.846787 3.494039 2.203693 1.526555 2.185460 13 H 4.898286 4.201040 2.539517 2.185692 2.308632 14 H 4.096453 4.164361 2.517785 2.183326 2.936998 15 C 4.266034 4.368245 2.833563 4.274840 4.710645 16 C 3.482283 2.838015 4.360362 3.843859 4.117841 17 O 4.083022 4.066884 4.058912 4.673077 5.056340 18 O 3.831363 3.073493 5.536653 4.626128 4.827924 19 O 5.144713 5.548360 3.072113 5.308162 5.781334 20 C 3.877094 3.502575 2.191326 2.899401 3.273630 21 H 4.927742 4.217304 2.526182 3.300782 3.364497 22 C 3.309511 2.194535 3.501362 2.460508 2.679765 23 H 4.247360 2.528480 4.216019 2.701744 2.432778 11 12 13 14 15 11 H 0.000000 12 C 2.183903 0.000000 13 H 2.921560 1.118788 0.000000 14 H 2.302783 1.119955 1.807570 0.000000 15 C 5.234408 3.847885 4.138762 4.696393 0.000000 16 C 4.699032 4.276276 4.738101 5.221550 2.286119 17 O 5.575437 4.674984 5.080566 5.564917 1.398612 18 O 5.346387 5.306902 5.808876 6.216645 3.403345 19 O 6.235776 4.630927 4.842956 5.347595 1.220372 20 C 3.929483 2.464474 2.703593 3.445205 1.511968 21 H 4.387716 2.708944 2.462494 3.726168 2.151757 22 C 3.444498 2.906710 3.305017 3.927334 2.414507 23 H 3.712943 3.311766 3.404149 4.394967 3.168501 16 17 18 19 20 16 C 0.000000 17 O 1.399906 0.000000 18 O 1.218700 2.219812 0.000000 19 O 3.405944 2.221323 4.419870 0.000000 20 C 2.412157 2.400142 3.622215 2.509205 0.000000 21 H 3.169443 3.124494 4.334291 2.882302 1.121915 22 C 1.510610 2.401171 2.506715 3.626020 1.548560 23 H 2.152710 3.124410 2.886179 4.332602 2.218112 21 22 23 21 H 0.000000 22 C 2.219056 0.000000 23 H 2.366585 1.120688 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989042 0.667992 1.460676 2 6 0 -1.068995 1.290392 0.095042 3 6 0 -1.078848 -1.288445 0.086187 4 6 0 -0.996263 -0.675962 1.455054 5 1 0 -0.932750 1.308986 2.344976 6 1 0 -0.947758 -1.323546 2.335420 7 1 0 -1.074646 -2.406038 0.121949 8 1 0 -1.057205 2.407960 0.136275 9 6 0 -2.353335 -0.755147 -0.585352 10 1 0 -2.403112 -1.134021 -1.637810 11 1 0 -3.247305 -1.150284 -0.040803 12 6 0 -2.353736 0.771314 -0.568466 13 1 0 -2.428156 1.174302 -1.609499 14 1 0 -3.235540 1.151961 0.007579 15 6 0 1.456960 1.140703 -0.183280 16 6 0 1.449542 -1.145404 -0.184007 17 8 0 2.207109 -0.004096 0.104516 18 8 0 1.991779 -2.212626 0.044568 19 8 0 2.006807 2.207216 0.039263 20 6 0 0.104008 0.774799 -0.750451 21 1 0 0.027604 1.187182 -1.791025 22 6 0 0.101253 -0.773752 -0.754915 23 1 0 0.024044 -1.179393 -1.796757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068783 0.8813535 0.6590739 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 473.1037771179 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= 0.999981 -0.004807 0.000485 0.003760 Ang= -0.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.014499 -0.001597 -0.010998 Ang= 2.09 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) = -0.160143204934 A.U. after 9 cycles NFock= 8 Conv=0.71D-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 0.000319776 0.000047598 -0.000346148 2 6 -0.000087947 -0.000507988 0.000231719 3 6 0.000908147 0.000140160 -0.000523181 4 6 -0.000276447 -0.000284633 -0.000456075 5 1 -0.000157001 0.000106064 0.000181270 6 1 0.000064891 -0.000102341 0.000224066 7 1 0.000161808 -0.000027473 -0.000106775 8 1 -0.000121741 0.000028902 -0.000174088 9 6 0.000416311 0.000027340 0.000375802 10 1 -0.000076047 -0.000113627 0.000244026 11 1 -0.000227055 -0.000086270 -0.000025540 12 6 -0.000514446 0.000182563 0.000430232 13 1 0.000172351 0.000042617 -0.000032102 14 1 0.000307399 0.000209168 -0.000029236 15 6 0.000058193 -0.000041332 -0.000576092 16 6 0.000867818 -0.002384787 0.000389875 17 8 -0.000079174 0.000420905 0.001477169 18 8 -0.000571142 0.001566027 -0.001445454 19 8 -0.000377629 0.001336479 0.000367418 20 6 0.000563872 -0.000285358 -0.000389682 21 1 -0.000396711 0.000160953 -0.000031177 22 6 -0.001185345 -0.000582397 0.000266538 23 1 0.000230120 0.000147431 -0.000052563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384787 RMS 0.000567322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200485 RMS 0.000287872 Search for a local minimum. Step number 20 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 13 15 14 16 17 19 18 20 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 0 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00423 0.00554 0.01152 0.01200 Eigenvalues --- 0.01455 0.01741 0.02045 0.02675 0.03214 Eigenvalues --- 0.03358 0.03789 0.04458 0.04570 0.04661 Eigenvalues --- 0.04766 0.04952 0.05041 0.05082 0.05296 Eigenvalues --- 0.05751 0.06412 0.07636 0.07896 0.07920 Eigenvalues --- 0.07998 0.08105 0.08769 0.09439 0.10060 Eigenvalues --- 0.12300 0.14966 0.15685 0.15990 0.18216 Eigenvalues --- 0.20738 0.22136 0.22892 0.24087 0.24605 Eigenvalues --- 0.25225 0.26153 0.26948 0.28861 0.29398 Eigenvalues --- 0.30018 0.32495 0.35361 0.36376 0.37069 Eigenvalues --- 0.37220 0.37228 0.37229 0.37230 0.37231 Eigenvalues --- 0.37244 0.38384 0.39155 0.42301 0.44004 Eigenvalues --- 0.67926 1.05485 1.28364 RFO step: Lambda=-5.72326148D-05 EMin= 2.40744255D-03 Quartic linear search produced a step of -0.00084. Iteration 1 RMS(Cart)= 0.00571317 RMS(Int)= 0.00002920 Iteration 2 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84008 -0.00010 0.00000 -0.00040 -0.00041 2.83968 R2 2.53976 -0.00017 0.00000 -0.00020 -0.00020 2.53957 R3 2.06666 -0.00003 0.00000 -0.00002 -0.00002 2.06664 R4 2.11345 -0.00009 0.00000 -0.00021 -0.00021 2.11324 R5 2.90320 0.00046 0.00000 0.00185 0.00185 2.90506 R6 2.90098 0.00015 0.00000 0.00081 0.00081 2.90179 R7 2.83821 0.00033 0.00000 0.00116 0.00116 2.83937 R8 2.11304 -0.00006 0.00000 -0.00018 -0.00018 2.11286 R9 2.90286 0.00058 0.00000 0.00172 0.00172 2.90458 R10 2.90613 -0.00077 0.00000 -0.00340 -0.00341 2.90272 R11 2.06730 -0.00016 0.00000 -0.00046 -0.00046 2.06684 R12 2.11589 -0.00008 0.00000 -0.00035 -0.00035 2.11554 R13 2.11434 0.00014 0.00000 0.00049 0.00049 2.11483 R14 2.88477 -0.00017 0.00000 -0.00047 -0.00046 2.88431 R15 2.11420 0.00015 0.00000 0.00054 0.00054 2.11474 R16 2.11641 -0.00029 0.00000 -0.00099 -0.00099 2.11542 R17 2.64299 -0.00092 0.00000 -0.00161 -0.00161 2.64139 R18 2.30617 -0.00143 -0.00001 -0.00132 -0.00132 2.30484 R19 2.85720 -0.00069 0.00000 -0.00049 -0.00049 2.85671 R20 2.64544 -0.00133 0.00000 -0.00196 -0.00196 2.64348 R21 2.30301 0.00220 0.00000 0.00297 0.00297 2.30598 R22 2.85464 0.00023 -0.00001 0.00215 0.00215 2.85679 R23 2.12011 -0.00038 0.00000 -0.00060 -0.00060 2.11951 R24 2.92635 -0.00022 0.00000 0.00026 0.00026 2.92661 R25 2.11779 0.00025 0.00000 0.00061 0.00061 2.11841 A1 1.99329 0.00005 0.00000 0.00095 0.00095 1.99423 A2 2.08834 0.00010 0.00000 0.00052 0.00051 2.08885 A3 2.20156 -0.00015 0.00000 -0.00148 -0.00148 2.20008 A4 1.96034 -0.00006 0.00000 -0.00125 -0.00126 1.95908 A5 1.87235 0.00012 0.00000 0.00170 0.00169 1.87404 A6 1.89728 -0.00020 0.00000 -0.00032 -0.00032 1.89696 A7 1.94160 0.00004 0.00000 0.00226 0.00226 1.94386 A8 1.92609 0.00014 0.00000 0.00034 0.00034 1.92643 A9 1.86256 -0.00005 0.00000 -0.00282 -0.00282 1.85974 A10 1.95868 0.00006 0.00000 0.00106 0.00106 1.95974 A11 1.87809 -0.00005 0.00000 -0.00188 -0.00187 1.87622 A12 1.89632 -0.00006 0.00000 -0.00118 -0.00118 1.89514 A13 1.94345 0.00000 0.00000 0.00054 0.00055 1.94400 A14 1.92743 -0.00012 0.00000 -0.00188 -0.00188 1.92555 A15 1.85602 0.00018 0.00000 0.00343 0.00342 1.85944 A16 1.99533 -0.00004 0.00000 -0.00056 -0.00057 1.99476 A17 2.19980 -0.00006 0.00000 -0.00048 -0.00049 2.19931 A18 2.08805 0.00009 0.00000 0.00105 0.00103 2.08908 A19 1.90745 0.00011 0.00000 0.00302 0.00303 1.91047 A20 1.90449 0.00000 0.00000 -0.00222 -0.00222 1.90228 A21 1.92041 -0.00002 0.00000 0.00040 0.00038 1.92078 A22 1.87807 0.00001 0.00000 0.00027 0.00027 1.87833 A23 1.92702 -0.00008 0.00000 -0.00014 -0.00013 1.92689 A24 1.92575 -0.00001 0.00000 -0.00132 -0.00132 1.92443 A25 1.92028 -0.00006 0.00000 -0.00018 -0.00020 1.92008 A26 1.91324 0.00008 0.00000 -0.00126 -0.00126 1.91199 A27 1.89806 0.00004 0.00000 0.00265 0.00265 1.90071 A28 1.92826 -0.00007 0.00000 -0.00105 -0.00105 1.92722 A29 1.92384 0.00005 0.00000 0.00047 0.00047 1.92431 A30 1.87948 -0.00004 0.00000 -0.00058 -0.00058 1.87890 A31 2.02211 -0.00022 0.00000 -0.00107 -0.00105 2.02106 A32 1.93804 0.00021 0.00000 0.00156 0.00152 1.93956 A33 2.32276 0.00001 0.00000 -0.00052 -0.00051 2.32225 A34 2.02029 0.00007 0.00000 0.00023 0.00025 2.02054 A35 1.93941 -0.00029 0.00000 -0.00226 -0.00230 1.93710 A36 2.32328 0.00023 0.00000 0.00193 0.00195 2.32523 A37 1.91204 0.00040 0.00000 0.00170 0.00165 1.91370 A38 1.97780 0.00015 0.00000 0.00119 0.00120 1.97900 A39 1.91276 -0.00005 0.00000 -0.00221 -0.00222 1.91055 A40 1.91356 0.00008 0.00000 0.00014 0.00013 1.91369 A41 1.89643 0.00012 0.00000 0.00319 0.00319 1.89962 A42 1.81798 -0.00031 0.00000 -0.00222 -0.00223 1.81575 A43 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A44 1.97781 0.00011 0.00000 0.00050 0.00051 1.97832 A45 1.91184 0.00006 0.00000 0.00049 0.00048 1.91232 A46 1.91181 -0.00003 0.00000 0.00155 0.00154 1.91335 A47 1.81661 -0.00001 0.00000 0.00187 0.00185 1.81847 A48 1.90052 -0.00007 0.00000 -0.00282 -0.00281 1.89771 A49 1.94417 -0.00007 0.00000 -0.00169 -0.00168 1.94249 D1 -3.13816 0.00010 0.00000 0.00374 0.00373 -3.13442 D2 1.00628 0.00001 0.00000 0.00054 0.00054 1.00682 D3 -1.00166 0.00010 0.00000 0.00311 0.00311 -0.99854 D4 0.00430 0.00018 0.00000 0.00936 0.00936 0.01366 D5 -2.13445 0.00009 0.00001 0.00616 0.00617 -2.12828 D6 2.14080 0.00018 0.00000 0.00874 0.00874 2.14955 D7 0.00283 0.00007 0.00000 -0.00315 -0.00315 -0.00031 D8 -3.13959 0.00013 0.00000 0.00588 0.00587 -3.13371 D9 -3.13969 -0.00001 0.00000 -0.00919 -0.00919 3.13430 D10 0.00107 0.00004 0.00000 -0.00017 -0.00017 0.00090 D11 -0.97189 0.00001 -0.00001 0.00766 0.00765 -0.96424 D12 -3.09574 0.00008 -0.00001 0.00990 0.00989 -3.08585 D13 1.13682 0.00006 -0.00001 0.00979 0.00977 1.14659 D14 -3.12222 -0.00002 -0.00001 0.00667 0.00666 -3.11557 D15 1.03711 0.00005 -0.00001 0.00891 0.00890 1.04601 D16 -1.01352 0.00002 -0.00001 0.00880 0.00878 -1.00473 D17 1.05909 -0.00019 -0.00001 0.00672 0.00671 1.06579 D18 -1.06477 -0.00012 -0.00001 0.00896 0.00895 -1.05582 D19 -3.11539 -0.00014 -0.00001 0.00885 0.00883 -3.10656 D20 -1.07316 0.00022 0.00001 0.00043 0.00045 -1.07271 D21 3.08860 0.00000 0.00001 -0.00288 -0.00287 3.08573 D22 0.94959 -0.00002 0.00001 -0.00152 -0.00152 0.94807 D23 1.08394 0.00011 0.00001 -0.00113 -0.00111 1.08283 D24 -1.03748 -0.00012 0.00001 -0.00444 -0.00443 -1.04191 D25 3.10669 -0.00013 0.00001 -0.00308 -0.00308 3.10361 D26 -3.08745 0.00021 0.00001 0.00007 0.00009 -3.08736 D27 1.07432 -0.00002 0.00001 -0.00324 -0.00323 1.07109 D28 -1.06469 -0.00003 0.00001 -0.00189 -0.00188 -1.06657 D29 3.13401 -0.00005 0.00000 0.00068 0.00068 3.13469 D30 -0.00681 -0.00010 0.00000 -0.00771 -0.00772 -0.01453 D31 -1.00520 -0.00004 0.00000 0.00074 0.00075 -1.00446 D32 2.13716 -0.00010 0.00000 -0.00765 -0.00765 2.12951 D33 0.99759 0.00011 0.00000 0.00318 0.00318 1.00077 D34 -2.14324 0.00005 0.00000 -0.00521 -0.00522 -2.14845 D35 3.06790 -0.00004 -0.00001 0.00929 0.00928 3.07718 D36 -1.16596 0.00003 -0.00001 0.01007 0.01006 -1.15590 D37 0.94923 0.00000 -0.00001 0.00727 0.00726 0.95650 D38 -1.06198 0.00000 -0.00001 0.00969 0.00968 -1.05230 D39 0.98734 0.00007 -0.00001 0.01047 0.01046 0.99780 D40 3.10254 0.00005 -0.00001 0.00767 0.00766 3.11020 D41 1.03849 -0.00004 -0.00001 0.00986 0.00985 1.04834 D42 3.08782 0.00003 -0.00001 0.01064 0.01063 3.09844 D43 -1.08017 0.00001 -0.00001 0.00784 0.00783 -1.07234 D44 1.06731 0.00001 0.00000 0.00128 0.00128 1.06859 D45 -0.95262 -0.00009 0.00000 -0.00165 -0.00165 -0.95427 D46 -3.08988 -0.00002 0.00001 -0.00087 -0.00087 -3.09075 D47 -1.08795 0.00005 0.00000 0.00197 0.00196 -1.08598 D48 -3.10788 -0.00005 0.00000 -0.00097 -0.00097 -3.10885 D49 1.03805 0.00002 0.00001 -0.00019 -0.00018 1.03787 D50 3.08444 0.00001 0.00001 0.00029 0.00028 3.08472 D51 1.06451 -0.00008 0.00001 -0.00265 -0.00265 1.06186 D52 -1.07275 -0.00002 0.00001 -0.00187 -0.00186 -1.07461 D53 0.01546 -0.00008 0.00001 -0.01049 -0.01047 0.00499 D54 2.13034 -0.00006 0.00002 -0.01287 -0.01285 2.11749 D55 -2.07768 -0.00012 0.00002 -0.01395 -0.01393 -2.09162 D56 -2.09147 -0.00015 0.00002 -0.01443 -0.01441 -2.10587 D57 0.02342 -0.00013 0.00002 -0.01681 -0.01679 0.00663 D58 2.09858 -0.00018 0.00002 -0.01789 -0.01787 2.08071 D59 2.11788 -0.00010 0.00002 -0.01384 -0.01383 2.10405 D60 -2.05042 -0.00008 0.00002 -0.01623 -0.01621 -2.06663 D61 0.02474 -0.00013 0.00002 -0.01731 -0.01729 0.00745 D62 3.13024 0.00004 -0.00002 0.01787 0.01787 -3.13508 D63 -0.03333 0.00005 0.00000 0.01632 0.01635 -0.01698 D64 2.09539 -0.00004 0.00000 -0.01001 -0.01001 2.08538 D65 -2.05724 0.00009 0.00000 -0.00974 -0.00973 -2.06697 D66 0.01681 -0.00002 0.00000 -0.00940 -0.00939 0.00742 D67 -1.07328 -0.00003 0.00003 -0.01192 -0.01189 -1.08517 D68 1.05727 0.00009 0.00003 -0.01165 -0.01161 1.04566 D69 3.13133 -0.00002 0.00003 -0.01131 -0.01127 3.12006 D70 -3.12430 -0.00012 -0.00002 -0.02102 -0.02103 3.13786 D71 0.03659 -0.00008 -0.00001 -0.01680 -0.01679 0.01980 D72 -2.10040 -0.00005 0.00001 0.00831 0.00832 -2.09209 D73 -0.02477 0.00007 0.00001 0.01034 0.01034 -0.01443 D74 2.05049 -0.00004 0.00001 0.00803 0.00803 2.05852 D75 1.06500 0.00001 0.00002 0.01356 0.01359 1.07859 D76 3.14063 0.00013 0.00002 0.01559 0.01562 -3.12694 D77 -1.06730 0.00001 0.00002 0.01328 0.01331 -1.05399 D78 0.00292 0.00008 0.00000 0.00117 0.00116 0.00408 D79 -2.11722 -0.00007 0.00000 -0.00073 -0.00075 -2.11796 D80 2.12077 0.00004 -0.00001 0.00234 0.00233 2.12310 D81 2.12471 0.00013 -0.00001 0.00137 0.00137 2.12608 D82 0.00457 -0.00003 -0.00001 -0.00053 -0.00054 0.00403 D83 -2.04062 0.00009 -0.00001 0.00254 0.00253 -2.03809 D84 -2.11731 0.00010 -0.00001 0.00386 0.00386 -2.11345 D85 2.04574 -0.00006 -0.00001 0.00196 0.00195 2.04769 D86 0.00054 0.00005 -0.00001 0.00503 0.00502 0.00557 Item Value Threshold Converged? Maximum Force 0.002200 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.025903 0.001800 NO RMS Displacement 0.005715 0.001200 NO Predicted change in Energy=-2.882322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900393 0.547460 -0.586075 2 6 0 -0.489720 0.459721 -0.075787 3 6 0 -1.309656 2.865075 -0.517948 4 6 0 -2.327281 1.800716 -0.816575 5 1 0 -2.481804 -0.367419 -0.730844 6 1 0 -3.318198 2.085626 -1.181456 7 1 0 -1.696886 3.892730 -0.727872 8 1 0 -0.167058 -0.596911 0.097324 9 6 0 -0.898546 2.711177 0.955072 10 1 0 -0.089806 3.447001 1.195445 11 1 0 -1.777616 2.949513 1.605352 12 6 0 -0.417292 1.286793 1.218032 13 1 0 0.634805 1.294240 1.599291 14 1 0 -1.057020 0.799092 1.996509 15 6 0 0.431267 0.493604 -2.449983 16 6 0 -0.303054 2.622088 -2.844585 17 8 0 0.005857 1.391303 -3.433293 18 8 0 -0.684826 3.494291 -3.607852 19 8 0 0.737741 -0.619238 -2.844004 20 6 0 0.442329 1.144732 -1.085735 21 1 0 1.491725 1.138407 -0.689875 22 6 0 -0.051451 2.587823 -1.354316 23 1 0 0.739855 3.341843 -1.105408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502694 0.000000 3 C 2.392687 2.579443 0.000000 4 C 1.343880 2.392418 1.502531 0.000000 5 H 1.093618 2.254254 3.445036 2.175324 0.000000 6 H 2.174996 3.444758 2.254335 1.093723 2.630597 7 H 3.354453 3.697028 1.118075 2.186731 4.331857 8 H 2.186565 1.118280 3.697220 3.354160 2.469125 9 C 2.839102 2.509753 1.537038 2.451317 3.850555 10 H 3.854786 3.271055 2.182289 3.429981 4.897146 11 H 3.253811 3.268634 2.175896 2.736348 4.117734 12 C 2.449694 1.537290 2.510162 2.837569 3.285840 13 H 3.429393 2.183316 3.275844 3.855760 4.231300 14 H 2.728431 2.175181 3.264139 3.245036 3.290777 15 C 2.985580 2.546796 3.519580 3.462101 3.490385 16 C 3.457808 3.518084 2.546670 2.980766 4.260517 17 O 3.528811 3.519416 3.521620 3.529640 4.072443 18 O 4.392329 4.660705 3.214628 3.654734 5.139953 19 O 3.663219 3.214629 4.662918 4.400114 3.859318 20 C 2.468752 1.535562 2.520200 2.858933 3.311058 21 H 3.444772 2.182623 3.295251 3.878081 4.249486 22 C 2.858646 2.521018 1.536053 2.467408 3.876698 23 H 3.879329 3.298272 2.184700 3.444680 4.927273 6 7 8 9 10 6 H 0.000000 7 H 2.469822 0.000000 8 H 4.331394 4.814374 0.000000 9 C 3.287976 2.205837 3.494889 0.000000 10 H 4.233853 2.545688 4.191068 1.119498 0.000000 11 H 3.299394 2.517958 4.176741 1.119121 1.806715 12 C 3.848498 3.494970 2.206115 1.526310 2.185007 13 H 4.897458 4.195787 2.544669 2.184924 2.307062 14 H 4.107014 4.171604 2.519476 2.183065 2.930636 15 C 4.266402 4.364488 2.834782 4.275562 4.720509 16 C 3.484951 2.835096 4.362943 3.847069 4.128897 17 O 4.074579 4.059035 4.055632 4.670948 5.065595 18 O 3.847906 3.078523 5.543857 4.634569 4.840242 19 O 5.150825 5.546466 3.077429 5.310563 5.791052 20 C 3.877629 3.500828 2.191872 2.901136 3.284416 21 H 4.926890 4.213666 2.526375 3.300433 3.374208 22 C 3.309640 2.191499 3.501878 2.462937 2.690899 23 H 4.248725 2.526601 4.216970 2.706968 2.448125 11 12 13 14 15 11 H 0.000000 12 C 2.182919 0.000000 13 H 2.925703 1.119073 0.000000 14 H 2.301428 1.119433 1.806994 0.000000 15 C 5.230334 3.847536 4.132683 4.698895 0.000000 16 C 4.699306 4.277957 4.731891 5.227616 2.285909 17 O 5.567471 4.671702 5.072662 5.564456 1.397761 18 O 5.354295 5.313547 5.804826 6.229887 3.404475 19 O 6.233761 4.633270 4.838891 5.353821 1.219671 20 C 3.927765 2.463021 2.696065 3.444959 1.511708 21 H 4.385974 2.703049 2.449261 3.718588 2.153676 22 C 3.445301 2.905769 3.296680 3.929218 2.412313 23 H 3.720189 3.310679 3.393982 4.395024 3.164739 16 17 18 19 20 16 C 0.000000 17 O 1.398869 0.000000 18 O 1.220273 2.220377 0.000000 19 O 3.404328 2.219278 4.419082 0.000000 20 C 2.414897 2.400486 3.626566 2.508061 0.000000 21 H 3.172589 3.130192 4.336146 2.880639 1.121597 22 C 1.511747 2.399393 2.510234 3.623153 1.548698 23 H 2.151847 3.124485 2.883606 4.325839 2.217252 21 22 23 21 H 0.000000 22 C 2.218937 0.000000 23 H 2.364975 1.121012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993559 0.665945 1.460756 2 6 0 -1.073716 1.289215 0.095767 3 6 0 -1.075081 -1.290206 0.085338 4 6 0 -0.994062 -0.677923 1.455062 5 1 0 -0.947599 1.305847 2.346428 6 1 0 -0.949349 -1.324728 2.335899 7 1 0 -1.066064 -2.407730 0.119256 8 1 0 -1.063584 2.406602 0.139289 9 6 0 -2.353699 -0.760130 -0.582973 10 1 0 -2.412251 -1.143738 -1.633065 11 1 0 -3.243578 -1.152115 -0.028994 12 6 0 -2.355182 0.766148 -0.573191 13 1 0 -2.421405 1.163252 -1.617340 14 1 0 -3.241932 1.149211 -0.007444 15 6 0 1.453739 1.143180 -0.181398 16 6 0 1.453230 -1.142729 -0.181912 17 8 0 2.201256 0.000669 0.117972 18 8 0 2.004899 -2.209435 0.034574 19 8 0 2.005668 2.209647 0.032191 20 6 0 0.101530 0.776377 -0.749068 21 1 0 0.021683 1.187960 -1.789358 22 6 0 0.103342 -0.772315 -0.752855 23 1 0 0.030238 -1.176992 -1.795717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071047 0.8804455 0.6586077 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 473.0600719995 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 0.000013 0.000158 -0.001158 Ang= 0.13 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) = -0.160158734392 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 0.000132925 0.000010659 0.000087704 2 6 -0.000068642 0.000001692 0.000214754 3 6 0.000304439 0.000000523 -0.000147224 4 6 -0.000248925 0.000064111 0.000337164 5 1 -0.000014298 -0.000004527 -0.000049254 6 1 0.000057120 0.000015071 -0.000061396 7 1 -0.000069295 0.000015039 0.000084081 8 1 -0.000000758 0.000117615 0.000023463 9 6 0.000013824 0.000057412 -0.000117152 10 1 -0.000092235 -0.000059807 -0.000040779 11 1 -0.000113746 0.000027779 -0.000049364 12 6 -0.000243604 -0.000161020 -0.000175424 13 1 0.000078454 -0.000049349 -0.000039145 14 1 0.000083435 0.000003919 -0.000049007 15 6 -0.000025821 0.000297133 0.000462720 16 6 0.000023086 -0.000240401 -0.000480278 17 8 0.000126625 0.000819331 0.000136353 18 8 0.000276782 -0.000950818 0.000985264 19 8 -0.000076343 -0.000415461 -0.000078422 20 6 0.000120884 0.000038191 -0.000666258 21 1 -0.000139375 0.000117907 -0.000255428 22 6 -0.000204647 0.000160913 -0.000198685 23 1 0.000080115 0.000134086 0.000076313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985264 RMS 0.000261530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382473 RMS 0.000163197 Search for a local minimum. Step number 21 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 13 15 14 16 17 19 18 20 21 DE= -1.55D-05 DEPred=-2.88D-05 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 2.9911D-01 2.5313D-01 Trust test= 5.39D-01 RLast= 8.44D-02 DXMaxT set to 2.53D-01 ITU= 1 0 -1 0 -1 0 -1 0 -1 1 1 0 0 1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00290 0.00416 0.00576 0.01173 0.01205 Eigenvalues --- 0.01467 0.01732 0.02044 0.02663 0.03143 Eigenvalues --- 0.03356 0.03763 0.04497 0.04559 0.04625 Eigenvalues --- 0.04789 0.04971 0.05041 0.05076 0.05332 Eigenvalues --- 0.05764 0.06412 0.07535 0.07904 0.07920 Eigenvalues --- 0.08073 0.08108 0.08775 0.09442 0.10408 Eigenvalues --- 0.12225 0.15467 0.15835 0.16034 0.18265 Eigenvalues --- 0.20730 0.22030 0.22973 0.24098 0.24483 Eigenvalues --- 0.24903 0.26115 0.26953 0.29264 0.29480 Eigenvalues --- 0.30407 0.32533 0.35453 0.36589 0.36890 Eigenvalues --- 0.37212 0.37228 0.37228 0.37229 0.37239 Eigenvalues --- 0.37270 0.38240 0.39347 0.42453 0.44989 Eigenvalues --- 0.66089 1.10848 1.28086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-6.66245109D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68619 0.31381 Iteration 1 RMS(Cart)= 0.00440879 RMS(Int)= 0.00003537 Iteration 2 RMS(Cart)= 0.00004865 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83968 -0.00008 0.00013 -0.00028 -0.00015 2.83953 R2 2.53957 0.00000 0.00006 -0.00003 0.00004 2.53960 R3 2.06664 0.00002 0.00001 0.00004 0.00005 2.06669 R4 2.11324 -0.00011 0.00007 -0.00033 -0.00027 2.11298 R5 2.90506 -0.00028 -0.00058 0.00058 0.00000 2.90505 R6 2.90179 0.00020 -0.00026 0.00071 0.00045 2.90224 R7 2.83937 -0.00002 -0.00036 0.00067 0.00031 2.83968 R8 2.11286 0.00002 0.00006 -0.00008 -0.00003 2.11283 R9 2.90458 -0.00027 -0.00054 0.00061 0.00007 2.90465 R10 2.90272 -0.00003 0.00107 -0.00198 -0.00092 2.90180 R11 2.06684 -0.00003 0.00014 -0.00032 -0.00018 2.06666 R12 2.11554 -0.00011 0.00011 -0.00043 -0.00032 2.11522 R13 2.11483 0.00007 -0.00015 0.00042 0.00026 2.11509 R14 2.88431 0.00006 0.00015 -0.00017 -0.00002 2.88429 R15 2.11474 0.00006 -0.00017 0.00044 0.00027 2.11501 R16 2.11542 -0.00008 0.00031 -0.00079 -0.00048 2.11494 R17 2.64139 -0.00002 0.00050 -0.00049 0.00001 2.64139 R18 2.30484 0.00039 0.00042 0.00025 0.00066 2.30551 R19 2.85671 -0.00038 0.00015 -0.00153 -0.00138 2.85534 R20 2.64348 -0.00068 0.00062 -0.00204 -0.00142 2.64206 R21 2.30598 -0.00138 -0.00093 0.00073 -0.00020 2.30578 R22 2.85679 -0.00064 -0.00067 0.00006 -0.00061 2.85618 R23 2.11951 -0.00022 0.00019 -0.00063 -0.00044 2.11907 R24 2.92661 -0.00019 -0.00008 -0.00008 -0.00017 2.92644 R25 2.11841 0.00016 -0.00019 0.00068 0.00049 2.11890 A1 1.99423 0.00001 -0.00030 0.00068 0.00039 1.99462 A2 2.08885 0.00002 -0.00016 0.00048 0.00032 2.08917 A3 2.20008 -0.00003 0.00046 -0.00118 -0.00071 2.19937 A4 1.95908 0.00002 0.00039 -0.00057 -0.00017 1.95891 A5 1.87404 -0.00009 -0.00053 0.00086 0.00033 1.87437 A6 1.89696 0.00008 0.00010 -0.00040 -0.00030 1.89666 A7 1.94386 0.00000 -0.00071 0.00117 0.00046 1.94432 A8 1.92643 -0.00004 -0.00011 0.00010 -0.00001 1.92643 A9 1.85974 0.00004 0.00088 -0.00121 -0.00033 1.85941 A10 1.95974 -0.00004 -0.00033 0.00044 0.00011 1.95985 A11 1.87622 -0.00008 0.00059 -0.00230 -0.00172 1.87450 A12 1.89514 0.00008 0.00037 0.00026 0.00063 1.89577 A13 1.94400 0.00000 -0.00017 -0.00007 -0.00024 1.94376 A14 1.92555 0.00005 0.00059 -0.00064 -0.00005 1.92550 A15 1.85944 0.00000 -0.00107 0.00239 0.00132 1.86076 A16 1.99476 -0.00004 0.00018 -0.00059 -0.00040 1.99436 A17 2.19931 0.00005 0.00015 -0.00021 -0.00005 2.19926 A18 2.08908 -0.00001 -0.00032 0.00078 0.00046 2.08954 A19 1.91047 -0.00001 -0.00095 0.00188 0.00092 1.91140 A20 1.90228 -0.00005 0.00070 -0.00186 -0.00117 1.90111 A21 1.92078 -0.00003 -0.00012 0.00003 -0.00009 1.92069 A22 1.87833 0.00001 -0.00008 0.00042 0.00033 1.87867 A23 1.92689 0.00001 0.00004 0.00011 0.00015 1.92704 A24 1.92443 0.00007 0.00041 -0.00057 -0.00016 1.92427 A25 1.92008 0.00004 0.00006 0.00005 0.00011 1.92019 A26 1.91199 -0.00005 0.00039 -0.00117 -0.00078 1.91121 A27 1.90071 -0.00003 -0.00083 0.00151 0.00068 1.90139 A28 1.92722 0.00000 0.00033 -0.00051 -0.00018 1.92703 A29 1.92431 0.00004 -0.00015 0.00053 0.00038 1.92469 A30 1.87890 0.00000 0.00018 -0.00039 -0.00021 1.87868 A31 2.02106 0.00012 0.00033 -0.00031 0.00005 2.02110 A32 1.93956 -0.00019 -0.00048 0.00002 -0.00051 1.93905 A33 2.32225 0.00008 0.00016 0.00032 0.00050 2.32275 A34 2.02054 -0.00004 -0.00008 0.00052 0.00046 2.02100 A35 1.93710 0.00037 0.00072 -0.00016 0.00052 1.93762 A36 2.32523 -0.00033 -0.00061 -0.00030 -0.00089 2.32434 A37 1.91370 -0.00009 -0.00052 0.00026 -0.00034 1.91336 A38 1.97900 -0.00002 -0.00038 0.00037 0.00001 1.97901 A39 1.91055 0.00009 0.00070 -0.00011 0.00058 1.91113 A40 1.91369 -0.00012 -0.00004 -0.00027 -0.00031 1.91338 A41 1.89962 -0.00007 -0.00100 0.00117 0.00017 1.89979 A42 1.81575 0.00016 0.00070 -0.00013 0.00055 1.81630 A43 1.94419 -0.00004 0.00000 -0.00107 -0.00106 1.94312 A44 1.97832 0.00006 -0.00016 0.00096 0.00081 1.97913 A45 1.91232 0.00013 -0.00015 0.00060 0.00045 1.91277 A46 1.91335 -0.00007 -0.00048 0.00005 -0.00044 1.91292 A47 1.81847 -0.00025 -0.00058 -0.00032 -0.00092 1.81755 A48 1.89771 0.00008 0.00088 -0.00144 -0.00055 1.89716 A49 1.94249 0.00006 0.00053 0.00012 0.00065 1.94314 D1 -3.13442 -0.00003 -0.00117 0.00131 0.00014 -3.13428 D2 1.00682 0.00003 -0.00017 -0.00038 -0.00055 1.00627 D3 -0.99854 0.00000 -0.00098 0.00079 -0.00019 -0.99873 D4 0.01366 -0.00005 -0.00294 0.00349 0.00055 0.01421 D5 -2.12828 0.00001 -0.00194 0.00179 -0.00015 -2.12843 D6 2.14955 -0.00003 -0.00274 0.00296 0.00022 2.14976 D7 -0.00031 0.00003 0.00099 -0.00069 0.00029 -0.00002 D8 -3.13371 -0.00006 -0.00184 0.00129 -0.00055 -3.13427 D9 3.13430 0.00005 0.00289 -0.00302 -0.00014 3.13416 D10 0.00090 -0.00004 0.00005 -0.00104 -0.00098 -0.00008 D11 -0.96424 -0.00006 -0.00240 0.00555 0.00315 -0.96109 D12 -3.08585 -0.00006 -0.00310 0.00691 0.00381 -3.08204 D13 1.14659 -0.00002 -0.00307 0.00718 0.00412 1.15071 D14 -3.11557 -0.00002 -0.00209 0.00494 0.00285 -3.11272 D15 1.04601 -0.00002 -0.00279 0.00630 0.00351 1.04952 D16 -1.00473 0.00002 -0.00276 0.00657 0.00382 -1.00092 D17 1.06579 0.00000 -0.00211 0.00490 0.00280 1.06859 D18 -1.05582 0.00000 -0.00281 0.00627 0.00346 -1.05236 D19 -3.10656 0.00005 -0.00277 0.00654 0.00376 -3.10280 D20 -1.07271 -0.00009 -0.00014 0.00046 0.00033 -1.07238 D21 3.08573 -0.00005 0.00090 -0.00122 -0.00032 3.08542 D22 0.94807 0.00002 0.00048 0.00035 0.00083 0.94890 D23 1.08283 -0.00004 0.00035 -0.00045 -0.00009 1.08274 D24 -1.04191 0.00001 0.00139 -0.00213 -0.00074 -1.04265 D25 3.10361 0.00007 0.00097 -0.00056 0.00041 3.10402 D26 -3.08736 -0.00004 -0.00003 0.00028 0.00027 -3.08709 D27 1.07109 0.00000 0.00101 -0.00140 -0.00039 1.07070 D28 -1.06657 0.00007 0.00059 0.00017 0.00076 -1.06581 D29 3.13469 -0.00002 -0.00021 0.00007 -0.00015 3.13454 D30 -0.01453 0.00007 0.00242 -0.00178 0.00064 -0.01389 D31 -1.00446 -0.00011 -0.00023 -0.00133 -0.00156 -1.00602 D32 2.12951 -0.00002 0.00240 -0.00318 -0.00078 2.12873 D33 1.00077 -0.00011 -0.00100 0.00041 -0.00060 1.00017 D34 -2.14845 -0.00002 0.00164 -0.00145 0.00019 -2.14826 D35 3.07718 0.00007 -0.00291 0.00773 0.00482 3.08200 D36 -1.15590 0.00005 -0.00316 0.00823 0.00507 -1.15083 D37 0.95650 0.00008 -0.00228 0.00637 0.00409 0.96059 D38 -1.05230 -0.00004 -0.00304 0.00668 0.00364 -1.04866 D39 0.99780 -0.00006 -0.00328 0.00718 0.00390 1.00170 D40 3.11020 -0.00002 -0.00240 0.00532 0.00291 3.11312 D41 1.04834 0.00001 -0.00309 0.00736 0.00427 1.05261 D42 3.09844 -0.00001 -0.00333 0.00786 0.00453 3.10297 D43 -1.07234 0.00003 -0.00246 0.00600 0.00354 -1.06880 D44 1.06859 -0.00010 -0.00040 0.00117 0.00076 1.06935 D45 -0.95427 0.00009 0.00052 0.00059 0.00111 -0.95316 D46 -3.09075 -0.00001 0.00027 0.00002 0.00029 -3.09046 D47 -1.08598 -0.00013 -0.00062 0.00086 0.00023 -1.08575 D48 -3.10885 0.00006 0.00030 0.00028 0.00059 -3.10826 D49 1.03787 -0.00005 0.00006 -0.00029 -0.00024 1.03763 D50 3.08472 -0.00016 -0.00009 -0.00015 -0.00025 3.08447 D51 1.06186 0.00004 0.00083 -0.00073 0.00010 1.06196 D52 -1.07461 -0.00007 0.00058 -0.00131 -0.00072 -1.07534 D53 0.00499 0.00000 0.00329 -0.00792 -0.00463 0.00035 D54 2.11749 -0.00004 0.00403 -0.00968 -0.00565 2.11184 D55 -2.09162 -0.00001 0.00437 -0.01016 -0.00579 -2.09740 D56 -2.10587 0.00003 0.00452 -0.01035 -0.00583 -2.11170 D57 0.00663 -0.00001 0.00527 -0.01211 -0.00685 -0.00022 D58 2.08071 0.00002 0.00561 -0.01259 -0.00698 2.07373 D59 2.10405 -0.00003 0.00434 -0.01058 -0.00624 2.09782 D60 -2.06663 -0.00007 0.00509 -0.01234 -0.00726 -2.07388 D61 0.00745 -0.00004 0.00543 -0.01282 -0.00739 0.00006 D62 -3.13508 -0.00011 -0.00561 -0.01828 -0.02390 3.12421 D63 -0.01698 -0.00011 -0.00513 -0.01710 -0.02223 -0.03921 D64 2.08538 0.00004 0.00314 0.01130 0.01443 2.09982 D65 -2.06697 0.00009 0.00305 0.01226 0.01531 -2.05166 D66 0.00742 0.00010 0.00295 0.01151 0.01445 0.02188 D67 -1.08517 0.00004 0.00373 0.01275 0.01648 -1.06869 D68 1.04566 0.00009 0.00364 0.01371 0.01735 1.06302 D69 3.12006 0.00010 0.00354 0.01296 0.01649 3.13655 D70 3.13786 0.00010 0.00660 0.01801 0.02461 -3.12071 D71 0.01980 0.00009 0.00527 0.01562 0.02089 0.04069 D72 -2.09209 -0.00005 -0.00261 -0.00895 -0.01156 -2.10365 D73 -0.01443 -0.00002 -0.00324 -0.00792 -0.01116 -0.02559 D74 2.05852 -0.00005 -0.00252 -0.00862 -0.01115 2.04737 D75 1.07859 -0.00007 -0.00427 -0.01192 -0.01618 1.06240 D76 -3.12694 -0.00004 -0.00490 -0.01089 -0.01579 3.14046 D77 -1.05399 -0.00007 -0.00418 -0.01160 -0.01578 -1.06977 D78 0.00408 -0.00006 -0.00036 -0.00103 -0.00139 0.00269 D79 -2.11796 -0.00005 0.00023 -0.00229 -0.00206 -2.12002 D80 2.12310 -0.00003 -0.00073 -0.00048 -0.00121 2.12189 D81 2.12608 -0.00005 -0.00043 -0.00080 -0.00122 2.12486 D82 0.00403 -0.00005 0.00017 -0.00206 -0.00189 0.00214 D83 -2.03809 -0.00002 -0.00079 -0.00025 -0.00104 -2.03913 D84 -2.11345 -0.00007 -0.00121 -0.00001 -0.00122 -2.11467 D85 2.04769 -0.00006 -0.00061 -0.00127 -0.00189 2.04580 D86 0.00557 -0.00004 -0.00158 0.00054 -0.00103 0.00453 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.032643 0.001800 NO RMS Displacement 0.004409 0.001200 NO Predicted change in Energy=-1.382067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899943 0.547950 -0.585978 2 6 0 -0.489370 0.459751 -0.075737 3 6 0 -1.308563 2.865261 -0.518587 4 6 0 -2.326845 1.801171 -0.816750 5 1 0 -2.482111 -0.366537 -0.730398 6 1 0 -3.317547 2.085888 -1.182085 7 1 0 -1.695243 3.893071 -0.728693 8 1 0 -0.167252 -0.596918 0.097251 9 6 0 -0.900413 2.710846 0.955242 10 1 0 -0.094859 3.448647 1.199421 11 1 0 -1.782734 2.945338 1.602749 12 6 0 -0.415924 1.287461 1.217613 13 1 0 0.637431 1.297155 1.595750 14 1 0 -1.052010 0.798935 1.998190 15 6 0 0.430744 0.493346 -2.449850 16 6 0 -0.299801 2.622210 -2.844287 17 8 0 0.023131 1.396980 -3.435264 18 8 0 -0.693723 3.491148 -3.604931 19 8 0 0.722637 -0.624343 -2.842313 20 6 0 0.442720 1.144290 -1.086329 21 1 0 1.492162 1.138396 -0.691244 22 6 0 -0.050377 2.587689 -1.353986 23 1 0 0.740861 3.341932 -1.104368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502612 0.000000 3 C 2.392530 2.579471 0.000000 4 C 1.343899 2.392661 1.502693 0.000000 5 H 1.093646 2.254406 3.444792 2.174976 0.000000 6 H 2.174901 3.444838 2.254698 1.093628 2.629898 7 H 3.354415 3.697048 1.118060 2.186943 4.331676 8 H 2.186263 1.118139 3.697098 3.354113 2.469139 9 C 2.837700 2.509842 1.537076 2.449934 3.848822 10 H 3.854870 3.273403 2.182881 3.429415 4.896815 11 H 3.248343 3.266228 2.175159 2.731145 4.111108 12 C 2.449925 1.537288 2.510110 2.837984 3.286271 13 H 3.429216 2.182841 3.273572 3.855013 4.232065 14 H 2.731284 2.175496 3.266449 3.248626 3.293737 15 C 2.984812 2.546399 3.518657 3.461462 3.490077 16 C 3.458753 3.518101 2.546676 2.982268 4.261879 17 O 3.540832 3.525262 3.526508 3.541521 4.086872 18 O 4.385368 4.656859 3.208626 3.646513 5.132543 19 O 3.652840 3.209074 4.658627 4.391510 3.846694 20 C 2.468612 1.535800 2.520132 2.859136 3.311181 21 H 3.444718 2.183089 3.294835 3.878123 4.249847 22 C 2.858542 2.520864 1.535568 2.467699 3.876808 23 H 3.879293 3.298260 2.184147 3.444923 4.927488 6 7 8 9 10 6 H 0.000000 7 H 2.470494 0.000000 8 H 4.331109 4.814244 0.000000 9 C 3.286529 2.205685 3.494994 0.000000 10 H 4.232540 2.544871 4.193641 1.119326 0.000000 11 H 3.293873 2.518229 4.174193 1.119259 1.806908 12 C 3.849084 3.494849 2.206340 1.526301 2.184981 13 H 4.896970 4.193231 2.545688 2.184889 2.306999 14 H 4.111332 4.174124 2.518883 2.183146 2.928335 15 C 4.265338 4.363523 2.834431 4.275972 4.725171 16 C 3.486739 2.835152 4.362683 3.847729 4.132381 17 O 4.087974 4.063102 4.060854 4.675010 5.069868 18 O 3.837888 3.072023 5.540362 4.631066 4.841719 19 O 5.140505 5.542613 3.071431 5.308408 5.795960 20 C 3.877549 3.500655 2.191970 2.902778 3.289940 21 H 4.926658 4.212978 2.527191 3.302716 3.380904 22 C 3.309947 2.191027 3.501638 2.463791 2.695017 23 H 4.249042 2.525766 4.217001 2.708144 2.453010 11 12 13 14 15 11 H 0.000000 12 C 2.182901 0.000000 13 H 2.928098 1.119214 0.000000 14 H 2.301603 1.119179 1.806763 0.000000 15 C 5.228318 3.846784 4.129856 4.698617 0.000000 16 C 4.698897 4.277158 4.727379 5.228741 2.285025 17 O 5.571367 4.674829 5.069362 5.570997 1.397764 18 O 5.348250 5.309458 5.799367 6.226664 3.403742 19 O 6.227204 4.629721 4.836922 5.348416 1.220023 20 C 3.927793 2.462908 2.693479 3.444959 1.510980 21 H 4.387754 2.703100 2.446653 3.717674 2.152996 22 C 3.445469 2.904710 3.292340 3.929375 2.412191 23 H 3.722137 3.309170 3.388577 4.393983 3.165586 16 17 18 19 20 16 C 0.000000 17 O 1.398115 0.000000 18 O 1.220167 2.219956 0.000000 19 O 3.403746 2.219605 4.418702 0.000000 20 C 2.413712 2.399459 3.625273 2.507966 0.000000 21 H 3.169926 3.123230 4.336255 2.885570 1.121363 22 C 1.511424 2.398939 2.509360 3.623508 1.548608 23 H 2.151347 3.119463 2.886713 4.330372 2.217847 21 22 23 21 H 0.000000 22 C 2.217905 0.000000 23 H 2.364465 1.121272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992769 0.667571 1.459459 2 6 0 -1.073111 1.289597 0.094002 3 6 0 -1.074299 -1.289862 0.086138 4 6 0 -0.993368 -0.676322 1.455483 5 1 0 -0.946959 1.307987 2.344801 6 1 0 -0.948054 -1.321900 2.337071 7 1 0 -1.065247 -2.407345 0.120900 8 1 0 -1.062707 2.406872 0.136702 9 6 0 -2.354546 -0.760587 -0.579773 10 1 0 -2.418208 -1.147656 -1.628113 11 1 0 -3.242330 -1.149607 -0.020091 12 6 0 -2.354226 0.765707 -0.574978 13 1 0 -2.417491 1.159332 -1.620778 14 1 0 -3.241615 1.151984 -0.012935 15 6 0 1.453919 1.142565 -0.182858 16 6 0 1.453695 -1.142459 -0.184189 17 8 0 2.207812 0.000029 0.099986 18 8 0 1.999454 -2.209442 0.044943 19 8 0 2.000952 2.209259 0.043804 20 6 0 0.102415 0.775768 -0.750272 21 1 0 0.023089 1.185589 -1.791045 22 6 0 0.103107 -0.772837 -0.753129 23 1 0 0.028875 -1.178864 -1.795666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074498 0.8809006 0.6588685 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 473.0954173525 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 0.000317 -0.000064 0.000088 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) = -0.160165238618 A.U. after 12 cycles NFock= 11 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 -0.000016781 -0.000002414 0.000098940 2 6 -0.000048868 0.000150968 0.000142189 3 6 -0.000026677 -0.000004744 0.000032805 4 6 -0.000048678 0.000034919 0.000157652 5 1 0.000031529 -0.000034444 -0.000040539 6 1 0.000011727 0.000060617 -0.000048829 7 1 -0.000092258 0.000029058 0.000050835 8 1 0.000041835 0.000054830 0.000055151 9 6 -0.000019348 0.000031128 -0.000115822 10 1 -0.000043185 -0.000017777 -0.000071886 11 1 -0.000025194 0.000042498 -0.000019049 12 6 -0.000023061 -0.000140344 -0.000235800 13 1 0.000027106 -0.000036732 -0.000017963 14 1 -0.000029987 -0.000049920 0.000007029 15 6 0.000493527 -0.000641952 -0.000090008 16 6 -0.000242149 0.000385977 -0.000335187 17 8 -0.000362122 0.000072826 -0.000154364 18 8 0.000452936 -0.000578030 0.000611373 19 8 -0.000067630 0.000374166 0.000102455 20 6 -0.000096509 0.000052226 -0.000000247 21 1 0.000019147 0.000008813 -0.000171547 22 6 0.000031293 0.000214378 -0.000042633 23 1 0.000033346 -0.000006048 0.000085444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641952 RMS 0.000191611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938995 RMS 0.000101381 Search for a local minimum. Step number 22 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 13 15 14 16 17 19 18 20 21 22 DE= -6.50D-06 DEPred=-1.38D-05 R= 4.71D-01 Trust test= 4.71D-01 RLast= 7.37D-02 DXMaxT set to 2.53D-01 ITU= 0 1 0 -1 0 -1 0 -1 0 -1 1 1 0 0 1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00290 0.00563 0.00701 0.01182 0.01210 Eigenvalues --- 0.01450 0.01717 0.02045 0.02616 0.03084 Eigenvalues --- 0.03352 0.03723 0.04475 0.04562 0.04665 Eigenvalues --- 0.04780 0.04985 0.05041 0.05081 0.05360 Eigenvalues --- 0.05760 0.06416 0.07528 0.07919 0.07928 Eigenvalues --- 0.08069 0.08111 0.08744 0.09433 0.10468 Eigenvalues --- 0.12149 0.15399 0.15954 0.16174 0.18258 Eigenvalues --- 0.20696 0.22084 0.22993 0.24072 0.24275 Eigenvalues --- 0.24733 0.26140 0.26941 0.29284 0.29495 Eigenvalues --- 0.30858 0.32736 0.35156 0.36485 0.36765 Eigenvalues --- 0.37210 0.37227 0.37228 0.37229 0.37243 Eigenvalues --- 0.37281 0.38290 0.39364 0.42494 0.44770 Eigenvalues --- 0.68863 1.10458 1.28226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-2.72974707D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59039 0.30791 0.10169 Iteration 1 RMS(Cart)= 0.00211756 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83953 0.00002 0.00010 -0.00012 -0.00001 2.83951 R2 2.53960 0.00008 0.00001 0.00013 0.00013 2.53973 R3 2.06669 0.00002 -0.00002 0.00007 0.00005 2.06674 R4 2.11298 -0.00003 0.00013 -0.00024 -0.00011 2.11287 R5 2.90505 -0.00028 -0.00019 -0.00043 -0.00062 2.90444 R6 2.90224 0.00007 -0.00027 0.00047 0.00020 2.90244 R7 2.83968 -0.00005 -0.00024 0.00020 -0.00004 2.83963 R8 2.11283 0.00005 0.00003 0.00004 0.00007 2.11290 R9 2.90465 -0.00023 -0.00020 -0.00029 -0.00049 2.90416 R10 2.90180 0.00009 0.00072 -0.00043 0.00029 2.90209 R11 2.06666 0.00002 0.00012 -0.00009 0.00003 2.06668 R12 2.11522 -0.00006 0.00017 -0.00032 -0.00015 2.11507 R13 2.11509 0.00002 -0.00016 0.00020 0.00005 2.11514 R14 2.88429 0.00008 0.00005 0.00013 0.00018 2.88447 R15 2.11501 0.00002 -0.00016 0.00022 0.00006 2.11506 R16 2.11494 0.00004 0.00030 -0.00030 0.00000 2.11494 R17 2.64139 0.00017 0.00016 -0.00019 -0.00003 2.64137 R18 2.30551 -0.00039 -0.00014 -0.00019 -0.00033 2.30518 R19 2.85534 0.00012 0.00061 -0.00052 0.00010 2.85543 R20 2.64206 0.00003 0.00078 -0.00071 0.00007 2.64213 R21 2.30578 -0.00094 -0.00022 -0.00049 -0.00071 2.30507 R22 2.85618 -0.00020 0.00003 -0.00034 -0.00031 2.85586 R23 2.11907 -0.00004 0.00024 -0.00039 -0.00015 2.11892 R24 2.92644 0.00000 0.00004 -0.00024 -0.00019 2.92625 R25 2.11890 0.00004 -0.00026 0.00039 0.00013 2.11903 A1 1.99462 0.00000 -0.00025 0.00025 -0.00001 1.99461 A2 2.08917 -0.00003 -0.00018 0.00017 -0.00002 2.08916 A3 2.19937 0.00003 0.00044 -0.00041 0.00003 2.19940 A4 1.95891 0.00003 0.00020 0.00016 0.00036 1.95927 A5 1.87437 -0.00005 -0.00031 0.00003 -0.00028 1.87409 A6 1.89666 0.00006 0.00016 -0.00020 -0.00004 1.89662 A7 1.94432 -0.00002 -0.00042 0.00004 -0.00038 1.94393 A8 1.92643 -0.00004 -0.00003 -0.00008 -0.00011 1.92631 A9 1.85941 0.00003 0.00042 0.00005 0.00047 1.85989 A10 1.95985 -0.00002 -0.00015 -0.00004 -0.00019 1.95966 A11 1.87450 -0.00002 0.00089 -0.00138 -0.00048 1.87402 A12 1.89577 0.00003 -0.00014 0.00074 0.00060 1.89637 A13 1.94376 0.00000 0.00004 -0.00026 -0.00022 1.94353 A14 1.92550 0.00006 0.00021 0.00041 0.00062 1.92612 A15 1.86076 -0.00005 -0.00089 0.00054 -0.00034 1.86042 A16 1.99436 -0.00002 0.00022 -0.00024 -0.00002 1.99434 A17 2.19926 0.00007 0.00007 0.00012 0.00019 2.19945 A18 2.08954 -0.00005 -0.00029 0.00013 -0.00016 2.08938 A19 1.91140 -0.00003 -0.00069 0.00033 -0.00036 1.91104 A20 1.90111 -0.00003 0.00070 -0.00086 -0.00016 1.90095 A21 1.92069 0.00000 0.00000 -0.00010 -0.00010 1.92059 A22 1.87867 0.00000 -0.00016 0.00030 0.00014 1.87880 A23 1.92704 0.00002 -0.00005 0.00018 0.00013 1.92717 A24 1.92427 0.00004 0.00020 0.00015 0.00035 1.92462 A25 1.92019 0.00004 -0.00003 0.00021 0.00019 1.92038 A26 1.91121 -0.00005 0.00045 -0.00072 -0.00027 1.91094 A27 1.90139 -0.00002 -0.00055 0.00029 -0.00026 1.90113 A28 1.92703 0.00002 0.00018 -0.00003 0.00015 1.92718 A29 1.92469 0.00000 -0.00020 0.00037 0.00016 1.92485 A30 1.87868 0.00001 0.00015 -0.00012 0.00002 1.87871 A31 2.02110 0.00005 0.00009 -0.00003 0.00005 2.02116 A32 1.93905 -0.00015 0.00005 -0.00064 -0.00057 1.93848 A33 2.32275 0.00010 -0.00015 0.00066 0.00050 2.32325 A34 2.02100 -0.00002 -0.00022 0.00037 0.00016 2.02116 A35 1.93762 0.00019 0.00002 0.00095 0.00097 1.93860 A36 2.32434 -0.00017 0.00017 -0.00135 -0.00119 2.32315 A37 1.91336 -0.00007 -0.00003 -0.00006 -0.00008 1.91328 A38 1.97901 0.00001 -0.00013 0.00016 0.00004 1.97905 A39 1.91113 0.00009 -0.00001 0.00110 0.00109 1.91222 A40 1.91338 -0.00009 0.00011 -0.00044 -0.00033 1.91305 A41 1.89979 -0.00010 -0.00039 -0.00041 -0.00080 1.89899 A42 1.81630 0.00013 0.00000 0.00103 0.00104 1.81734 A43 1.94312 -0.00004 0.00044 -0.00154 -0.00110 1.94202 A44 1.97913 0.00000 -0.00039 0.00098 0.00059 1.97972 A45 1.91277 0.00008 -0.00023 0.00059 0.00036 1.91313 A46 1.91292 0.00000 0.00002 -0.00042 -0.00040 1.91252 A47 1.81755 -0.00009 0.00019 -0.00117 -0.00098 1.81657 A48 1.89716 0.00005 0.00051 0.00000 0.00052 1.89767 A49 1.94314 -0.00003 -0.00010 0.00000 -0.00010 1.94304 D1 -3.13428 -0.00003 -0.00044 -0.00017 -0.00061 -3.13489 D2 1.00627 0.00001 0.00017 -0.00033 -0.00016 1.00611 D3 -0.99873 -0.00002 -0.00024 -0.00030 -0.00054 -0.99927 D4 0.01421 -0.00005 -0.00118 -0.00045 -0.00163 0.01258 D5 -2.12843 -0.00001 -0.00057 -0.00061 -0.00118 -2.12961 D6 2.14976 -0.00004 -0.00098 -0.00059 -0.00157 2.14820 D7 -0.00002 -0.00001 0.00020 0.00020 0.00040 0.00038 D8 -3.13427 -0.00004 -0.00037 -0.00100 -0.00137 -3.13563 D9 3.13416 0.00001 0.00099 0.00051 0.00150 3.13566 D10 -0.00008 -0.00002 0.00042 -0.00069 -0.00027 -0.00035 D11 -0.96109 -0.00002 -0.00207 0.00210 0.00004 -0.96105 D12 -3.08204 -0.00003 -0.00257 0.00248 -0.00009 -3.08213 D13 1.15071 0.00000 -0.00268 0.00287 0.00019 1.15089 D14 -3.11272 -0.00001 -0.00184 0.00187 0.00002 -3.11269 D15 1.04952 -0.00003 -0.00234 0.00224 -0.00010 1.04941 D16 -1.00092 0.00000 -0.00246 0.00263 0.00017 -1.00075 D17 1.06859 0.00003 -0.00183 0.00191 0.00008 1.06868 D18 -1.05236 0.00002 -0.00233 0.00228 -0.00004 -1.05240 D19 -3.10280 0.00005 -0.00244 0.00267 0.00023 -3.10256 D20 -1.07238 -0.00008 -0.00018 0.00021 0.00003 -1.07235 D21 3.08542 -0.00003 0.00042 -0.00017 0.00025 3.08566 D22 0.94890 0.00002 -0.00018 0.00131 0.00113 0.95003 D23 1.08274 -0.00003 0.00015 0.00022 0.00037 1.08311 D24 -1.04265 0.00002 0.00075 -0.00016 0.00059 -1.04206 D25 3.10402 0.00007 0.00015 0.00132 0.00147 3.10549 D26 -3.08709 -0.00006 -0.00012 0.00025 0.00013 -3.08696 D27 1.07070 -0.00001 0.00049 -0.00013 0.00035 1.07105 D28 -1.06581 0.00004 -0.00012 0.00135 0.00123 -1.06458 D29 3.13454 0.00002 -0.00001 0.00012 0.00011 3.13465 D30 -0.01389 0.00005 0.00052 0.00123 0.00176 -0.01213 D31 -1.00602 -0.00001 0.00056 -0.00119 -0.00062 -1.00664 D32 2.12873 0.00002 0.00110 -0.00007 0.00102 2.12975 D33 1.00017 -0.00006 -0.00008 -0.00089 -0.00097 0.99920 D34 -2.14826 -0.00004 0.00045 0.00022 0.00067 -2.14759 D35 3.08200 0.00003 -0.00292 0.00331 0.00039 3.08239 D36 -1.15083 0.00000 -0.00310 0.00336 0.00026 -1.15057 D37 0.96059 0.00002 -0.00241 0.00293 0.00052 0.96111 D38 -1.04866 -0.00001 -0.00248 0.00217 -0.00031 -1.04897 D39 1.00170 -0.00004 -0.00266 0.00222 -0.00044 1.00126 D40 3.11312 -0.00002 -0.00197 0.00179 -0.00018 3.11294 D41 1.05261 0.00003 -0.00275 0.00285 0.00010 1.05272 D42 3.10297 0.00000 -0.00294 0.00290 -0.00003 3.10294 D43 -1.06880 0.00002 -0.00225 0.00248 0.00023 -1.06856 D44 1.06935 -0.00002 -0.00044 0.00129 0.00085 1.07020 D45 -0.95316 0.00005 -0.00029 0.00177 0.00148 -0.95167 D46 -3.09046 0.00004 -0.00003 0.00166 0.00163 -3.08882 D47 -1.08575 -0.00005 -0.00030 0.00058 0.00029 -1.08546 D48 -3.10826 0.00002 -0.00014 0.00106 0.00092 -3.10734 D49 1.03763 0.00001 0.00012 0.00095 0.00107 1.03870 D50 3.08447 -0.00005 0.00007 0.00033 0.00041 3.08488 D51 1.06196 0.00002 0.00023 0.00081 0.00104 1.06300 D52 -1.07534 0.00001 0.00049 0.00070 0.00119 -1.07415 D53 0.00035 0.00002 0.00296 -0.00323 -0.00027 0.00008 D54 2.11184 -0.00001 0.00362 -0.00402 -0.00039 2.11145 D55 -2.09740 0.00002 0.00379 -0.00396 -0.00017 -2.09757 D56 -2.11170 0.00004 0.00385 -0.00370 0.00016 -2.11155 D57 -0.00022 0.00002 0.00451 -0.00448 0.00003 -0.00018 D58 2.07373 0.00004 0.00468 -0.00442 0.00026 2.07398 D59 2.09782 0.00000 0.00396 -0.00427 -0.00031 2.09750 D60 -2.07388 -0.00003 0.00462 -0.00506 -0.00044 -2.07432 D61 0.00006 0.00000 0.00479 -0.00500 -0.00021 -0.00015 D62 3.12421 0.00006 0.00797 0.00189 0.00985 3.13407 D63 -0.03921 0.00011 0.00744 0.00174 0.00918 -0.03003 D64 2.09982 -0.00009 -0.00489 0.00068 -0.00421 2.09560 D65 -2.05166 -0.00004 -0.00528 0.00190 -0.00338 -2.05504 D66 0.02188 -0.00006 -0.00496 0.00047 -0.00449 0.01738 D67 -1.06869 -0.00003 -0.00554 0.00048 -0.00506 -1.07375 D68 1.06302 0.00002 -0.00593 0.00170 -0.00423 1.05879 D69 3.13655 0.00000 -0.00561 0.00028 -0.00534 3.13122 D70 -3.12071 -0.00013 -0.00794 -0.00455 -0.01250 -3.13321 D71 0.04069 -0.00009 -0.00685 -0.00331 -0.01016 0.03053 D72 -2.10365 0.00002 0.00389 0.00298 0.00687 -2.09677 D73 -0.02559 0.00005 0.00352 0.00347 0.00699 -0.01860 D74 2.04737 -0.00001 0.00375 0.00286 0.00661 2.05398 D75 1.06240 0.00006 0.00525 0.00448 0.00973 1.07213 D76 3.14046 0.00009 0.00488 0.00497 0.00985 -3.13288 D77 -1.06977 0.00002 0.00511 0.00436 0.00947 -1.06030 D78 0.00269 -0.00005 0.00045 -0.00205 -0.00160 0.00109 D79 -2.12002 -0.00004 0.00092 -0.00283 -0.00191 -2.12194 D80 2.12189 -0.00002 0.00026 -0.00218 -0.00192 2.11997 D81 2.12486 -0.00001 0.00036 -0.00149 -0.00113 2.12373 D82 0.00214 0.00000 0.00083 -0.00228 -0.00144 0.00070 D83 -2.03913 0.00002 0.00017 -0.00162 -0.00145 -2.04058 D84 -2.11467 -0.00007 0.00011 -0.00212 -0.00202 -2.11669 D85 2.04580 -0.00006 0.00057 -0.00291 -0.00233 2.04347 D86 0.00453 -0.00005 -0.00009 -0.00225 -0.00234 0.00219 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018268 0.001800 NO RMS Displacement 0.002118 0.001200 NO Predicted change in Energy=-5.374002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900126 0.547595 -0.584949 2 6 0 -0.489247 0.459900 -0.075482 3 6 0 -1.309316 2.865100 -0.518500 4 6 0 -2.327594 1.800729 -0.815549 5 1 0 -2.481734 -0.367192 -0.729920 6 1 0 -3.318148 2.085236 -1.181489 7 1 0 -1.696678 3.892740 -0.728379 8 1 0 -0.166543 -0.596438 0.098076 9 6 0 -0.900975 2.711049 0.955043 10 1 0 -0.095727 3.449261 1.198625 11 1 0 -1.783373 2.945471 1.602512 12 6 0 -0.415748 1.287802 1.217355 13 1 0 0.637827 1.297802 1.594963 14 1 0 -1.051277 0.798888 1.998140 15 6 0 0.429461 0.492413 -2.450326 16 6 0 -0.298929 2.622103 -2.844030 17 8 0 0.015792 1.394504 -3.434611 18 8 0 -0.684056 3.494183 -3.604980 19 8 0 0.725357 -0.623749 -2.843596 20 6 0 0.442159 1.144085 -1.087103 21 1 0 1.492194 1.138945 -0.693813 22 6 0 -0.050777 2.587628 -1.353684 23 1 0 0.740429 3.341615 -1.102884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502606 0.000000 3 C 2.392552 2.579489 0.000000 4 C 1.343969 2.392706 1.502669 0.000000 5 H 1.093673 2.254412 3.444848 2.175080 0.000000 6 H 2.175082 3.444945 2.254584 1.093641 2.630191 7 H 3.354394 3.697100 1.118097 2.186815 4.331666 8 H 2.186468 1.118084 3.697072 3.354290 2.469462 9 C 2.837325 2.509816 1.536815 2.449269 3.848827 10 H 3.854433 3.273299 2.182328 3.428671 4.896696 11 H 3.247835 3.266266 2.174829 2.730134 4.111166 12 C 2.449405 1.536962 2.509885 2.837419 3.286211 13 H 3.428707 2.182376 3.273303 3.854508 4.231897 14 H 2.730575 2.175017 3.266388 3.248002 3.293670 15 C 2.984904 2.546560 3.519225 3.462014 3.489094 16 C 3.459893 3.517982 2.547159 2.984103 4.262626 17 O 3.536746 3.523109 3.524524 3.537791 4.081245 18 O 4.391103 4.658559 3.211394 3.653755 5.138855 19 O 3.656049 3.211232 4.660261 4.394494 3.849530 20 C 2.468655 1.535905 2.520490 2.859451 3.310693 21 H 3.445197 2.183929 3.295270 3.878603 4.249925 22 C 2.858807 2.520571 1.535722 2.468339 3.876802 23 H 3.879089 3.297262 2.184038 3.445236 4.927138 6 7 8 9 10 6 H 0.000000 7 H 2.470130 0.000000 8 H 4.331428 4.814256 0.000000 9 C 3.286203 2.205322 3.494747 0.000000 10 H 4.231962 2.544221 4.193316 1.119247 0.000000 11 H 3.293357 2.517517 4.174037 1.119284 1.806953 12 C 3.848932 3.494619 2.205731 1.526396 2.185101 13 H 4.896782 4.193034 2.544765 2.185104 2.307371 14 H 4.111378 4.174011 2.517921 2.183346 2.928613 15 C 4.265161 4.364377 2.834639 4.276558 4.725845 16 C 3.488258 2.836229 4.362628 3.847509 4.131409 17 O 4.082747 4.061702 4.059185 4.673630 5.069649 18 O 3.846671 3.075562 5.541987 4.631864 4.839707 19 O 5.143066 5.544282 3.074031 5.309943 5.796821 20 C 3.877445 3.501201 2.191938 2.903403 3.290549 21 H 4.926731 4.213488 2.527855 3.304164 3.382362 22 C 3.310251 2.191646 3.501326 2.463390 2.694200 23 H 4.249319 2.526555 4.215823 2.706822 2.451058 11 12 13 14 15 11 H 0.000000 12 C 2.183257 0.000000 13 H 2.928665 1.119244 0.000000 14 H 2.302240 1.119178 1.806803 0.000000 15 C 5.228731 3.846935 4.129944 4.698442 0.000000 16 C 4.698923 4.276546 4.726092 5.228455 2.284980 17 O 5.569121 4.673157 5.068817 5.568499 1.397750 18 O 5.350472 5.309898 5.797489 6.228516 3.403493 19 O 6.229040 4.631141 4.837441 5.350021 1.219850 20 C 3.928361 2.463166 2.693585 3.445031 1.511031 21 H 4.389304 2.704619 2.448199 3.719071 2.152381 22 C 3.445147 2.903961 3.291253 3.928780 2.413126 23 H 3.720977 3.307325 3.386160 4.392268 3.167057 16 17 18 19 20 16 C 0.000000 17 O 1.398154 0.000000 18 O 1.219791 2.219789 0.000000 19 O 3.403633 2.219488 4.418542 0.000000 20 C 2.412580 2.399019 3.623675 2.508128 0.000000 21 H 3.167225 3.123627 4.331063 2.883868 1.121284 22 C 1.511258 2.399632 2.508230 3.624247 1.548505 23 H 2.151639 3.123026 2.883213 4.330637 2.217736 21 22 23 21 H 0.000000 22 C 2.216951 0.000000 23 H 2.363101 1.121340 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994357 0.670398 1.458196 2 6 0 -1.073067 1.289899 0.091504 3 6 0 -1.075002 -1.289587 0.088431 4 6 0 -0.995630 -0.673569 1.456728 5 1 0 -0.948108 1.312486 2.342337 6 1 0 -0.950291 -1.317702 2.339388 7 1 0 -1.066662 -2.407039 0.125489 8 1 0 -1.062793 2.407211 0.131756 9 6 0 -2.354478 -0.761296 -0.579140 10 1 0 -2.417269 -1.150495 -1.626658 11 1 0 -3.242625 -1.149210 -0.019217 12 6 0 -2.353498 0.765099 -0.577326 13 1 0 -2.415594 1.156873 -1.623923 14 1 0 -3.241074 1.153028 -0.016719 15 6 0 1.454447 1.142217 -0.182047 16 6 0 1.453460 -1.142763 -0.182382 17 8 0 2.205217 -0.000393 0.108629 18 8 0 2.001363 -2.209724 0.039624 19 8 0 2.003437 2.208817 0.039328 20 6 0 0.103560 0.774432 -0.750426 21 1 0 0.026685 1.181896 -1.792223 22 6 0 0.102847 -0.774072 -0.751425 23 1 0 0.027907 -1.181204 -1.793553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074881 0.8806417 0.6587328 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 473.0899713601 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 0.000487 0.000187 0.000110 Ang= 0.06 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) = -0.160170274130 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.000063857 0.000033753 -0.000029948 2 6 0.000002922 0.000084056 -0.000026086 3 6 -0.000052622 -0.000030279 -0.000079166 4 6 0.000044333 -0.000068686 -0.000056208 5 1 0.000021956 -0.000009092 0.000005328 6 1 -0.000000548 0.000035507 0.000010203 7 1 -0.000031614 0.000010695 -0.000002695 8 1 0.000026213 -0.000004550 0.000027099 9 6 0.000043473 -0.000007793 0.000051968 10 1 0.000005161 0.000001717 -0.000000434 11 1 0.000006512 0.000008717 0.000009168 12 6 0.000050603 -0.000000365 -0.000070695 13 1 0.000010836 0.000002935 0.000004635 14 1 -0.000037616 -0.000017098 0.000036367 15 6 0.000192370 -0.000208016 0.000063843 16 6 -0.000051832 0.000085560 -0.000002239 17 8 -0.000112998 0.000221858 -0.000160530 18 8 -0.000004479 -0.000039434 0.000005286 19 8 -0.000057446 0.000033414 0.000051387 20 6 -0.000030960 -0.000057087 0.000274143 21 1 0.000044847 -0.000081743 -0.000034011 22 6 -0.000001303 0.000022544 -0.000116486 23 1 -0.000003949 -0.000016614 0.000039070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274143 RMS 0.000071192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277966 RMS 0.000032611 Search for a local minimum. Step number 23 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 13 15 14 16 17 19 18 20 21 22 23 DE= -5.04D-06 DEPred=-5.37D-06 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 4.2571D-01 9.7759D-02 Trust test= 9.37D-01 RLast= 3.26D-02 DXMaxT set to 2.53D-01 ITU= 1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 0 0 1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00319 0.00540 0.00722 0.01186 0.01211 Eigenvalues --- 0.01468 0.01751 0.02046 0.02773 0.03200 Eigenvalues --- 0.03345 0.03737 0.04477 0.04624 0.04665 Eigenvalues --- 0.04786 0.05010 0.05035 0.05083 0.05347 Eigenvalues --- 0.05782 0.06405 0.07612 0.07900 0.07921 Eigenvalues --- 0.08108 0.08179 0.08848 0.09477 0.10616 Eigenvalues --- 0.12303 0.15621 0.15957 0.16025 0.18399 Eigenvalues --- 0.20647 0.22136 0.22994 0.24125 0.24448 Eigenvalues --- 0.24753 0.26143 0.26966 0.29298 0.29540 Eigenvalues --- 0.31275 0.32532 0.34619 0.36435 0.36863 Eigenvalues --- 0.37223 0.37227 0.37229 0.37234 0.37236 Eigenvalues --- 0.37287 0.38713 0.39544 0.42676 0.46510 Eigenvalues --- 0.68583 1.07117 1.28432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-3.53507697D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80890 0.08886 0.05085 0.05139 Iteration 1 RMS(Cart)= 0.00062585 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83951 0.00005 0.00004 0.00002 0.00006 2.83957 R2 2.53973 -0.00002 -0.00002 -0.00008 -0.00010 2.53964 R3 2.06674 0.00000 -0.00001 -0.00001 -0.00003 2.06671 R4 2.11287 0.00002 0.00006 -0.00003 0.00003 2.11290 R5 2.90444 -0.00003 0.00002 -0.00020 -0.00017 2.90426 R6 2.90244 -0.00009 -0.00013 -0.00007 -0.00020 2.90224 R7 2.83963 -0.00001 -0.00008 0.00004 -0.00004 2.83959 R8 2.11290 0.00002 0.00000 0.00007 0.00007 2.11296 R9 2.90416 0.00007 0.00000 0.00012 0.00012 2.90428 R10 2.90209 -0.00003 0.00021 -0.00021 0.00000 2.90210 R11 2.06668 0.00001 0.00004 -0.00002 0.00002 2.06670 R12 2.11507 0.00000 0.00008 -0.00005 0.00003 2.11510 R13 2.11514 0.00000 -0.00006 0.00006 0.00000 2.11514 R14 2.88447 -0.00001 -0.00001 -0.00003 -0.00004 2.88443 R15 2.11506 0.00001 -0.00007 0.00009 0.00002 2.11509 R16 2.11494 0.00005 0.00010 0.00006 0.00016 2.11510 R17 2.64137 0.00028 0.00009 0.00050 0.00059 2.64195 R18 2.30518 -0.00006 0.00006 -0.00019 -0.00012 2.30506 R19 2.85543 0.00004 0.00015 0.00007 0.00022 2.85565 R20 2.64213 -0.00003 0.00023 -0.00033 -0.00010 2.64203 R21 2.30507 -0.00003 0.00000 -0.00008 -0.00008 2.30499 R22 2.85586 0.00000 0.00001 -0.00017 -0.00016 2.85570 R23 2.11892 0.00003 0.00010 -0.00012 -0.00001 2.11891 R24 2.92625 0.00010 0.00004 0.00022 0.00027 2.92652 R25 2.11903 -0.00001 -0.00011 0.00012 0.00002 2.11904 A1 1.99461 0.00001 -0.00009 -0.00003 -0.00012 1.99449 A2 2.08916 -0.00003 -0.00006 -0.00008 -0.00014 2.08902 A3 2.19940 0.00002 0.00014 0.00011 0.00026 2.19966 A4 1.95927 0.00000 0.00001 0.00019 0.00020 1.95947 A5 1.87409 0.00003 -0.00007 0.00019 0.00013 1.87422 A6 1.89662 -0.00001 0.00006 -0.00010 -0.00005 1.89657 A7 1.94393 -0.00001 -0.00009 -0.00022 -0.00031 1.94362 A8 1.92631 0.00000 0.00000 -0.00011 -0.00010 1.92621 A9 1.85989 0.00000 0.00009 0.00005 0.00014 1.86002 A10 1.95966 -0.00001 -0.00003 -0.00020 -0.00022 1.95944 A11 1.87402 0.00002 0.00036 0.00003 0.00039 1.87441 A12 1.89637 0.00000 -0.00012 0.00009 -0.00003 1.89634 A13 1.94353 0.00000 0.00004 -0.00005 -0.00001 1.94352 A14 1.92612 0.00001 -0.00002 0.00024 0.00023 1.92635 A15 1.86042 -0.00003 -0.00024 -0.00011 -0.00035 1.86006 A16 1.99434 0.00000 0.00007 0.00001 0.00008 1.99442 A17 2.19945 0.00004 -0.00001 0.00025 0.00024 2.19970 A18 2.08938 -0.00003 -0.00007 -0.00026 -0.00033 2.08905 A19 1.91104 0.00000 -0.00018 0.00005 -0.00013 1.91091 A20 1.90095 0.00000 0.00026 -0.00009 0.00018 1.90112 A21 1.92059 0.00000 0.00001 -0.00009 -0.00008 1.92051 A22 1.87880 0.00000 -0.00007 0.00001 -0.00006 1.87874 A23 1.92717 0.00001 -0.00003 0.00000 -0.00003 1.92714 A24 1.92462 -0.00001 0.00002 0.00011 0.00013 1.92475 A25 1.92038 0.00000 -0.00004 0.00007 0.00003 1.92041 A26 1.91094 0.00000 0.00020 -0.00014 0.00005 1.91099 A27 1.90113 0.00001 -0.00016 0.00005 -0.00011 1.90102 A28 1.92718 0.00001 0.00004 0.00002 0.00006 1.92724 A29 1.92485 -0.00002 -0.00009 0.00000 -0.00009 1.92476 A30 1.87871 0.00000 0.00005 0.00000 0.00005 1.87876 A31 2.02116 0.00005 0.00004 0.00003 0.00007 2.02123 A32 1.93848 -0.00003 0.00008 -0.00008 0.00001 1.93849 A33 2.32325 -0.00001 -0.00012 0.00007 -0.00005 2.32320 A34 2.02116 -0.00002 -0.00009 0.00004 -0.00005 2.02111 A35 1.93860 -0.00001 -0.00012 -0.00002 -0.00014 1.93846 A36 2.32315 0.00003 0.00022 -0.00002 0.00020 2.32334 A37 1.91328 0.00000 -0.00003 0.00008 0.00005 1.91333 A38 1.97905 0.00001 -0.00007 -0.00009 -0.00016 1.97889 A39 1.91222 0.00000 -0.00015 0.00029 0.00014 1.91236 A40 1.91305 0.00000 0.00009 -0.00014 -0.00005 1.91300 A41 1.89899 -0.00001 -0.00003 -0.00034 -0.00037 1.89862 A42 1.81734 -0.00004 -0.00014 -0.00020 -0.00034 1.81700 A43 1.94202 0.00004 0.00032 0.00046 0.00078 1.94280 A44 1.97972 -0.00005 -0.00022 -0.00031 -0.00053 1.97919 A45 1.91313 -0.00002 -0.00014 0.00005 -0.00009 1.91304 A46 1.91252 0.00001 0.00004 0.00003 0.00007 1.91260 A47 1.81657 0.00008 0.00019 0.00022 0.00041 1.81698 A48 1.89767 0.00000 0.00010 0.00028 0.00038 1.89805 A49 1.94304 -0.00001 0.00004 -0.00027 -0.00024 1.94281 D1 -3.13489 0.00000 -0.00009 0.00016 0.00007 -3.13482 D2 1.00611 0.00000 0.00006 0.00018 0.00024 1.00635 D3 -0.99927 -0.00001 -0.00004 0.00008 0.00004 -0.99923 D4 0.01258 0.00000 -0.00023 0.00020 -0.00003 0.01256 D5 -2.12961 0.00000 -0.00008 0.00023 0.00015 -2.12946 D6 2.14820 0.00000 -0.00017 0.00012 -0.00005 2.14814 D7 0.00038 0.00000 0.00006 -0.00047 -0.00041 -0.00003 D8 -3.13563 0.00002 0.00002 0.00029 0.00031 -3.13533 D9 3.13566 -0.00001 0.00020 -0.00051 -0.00031 3.13535 D10 -0.00035 0.00001 0.00016 0.00025 0.00041 0.00005 D11 -0.96105 0.00002 -0.00072 0.00050 -0.00022 -0.96128 D12 -3.08213 0.00001 -0.00088 0.00052 -0.00036 -3.08249 D13 1.15089 0.00001 -0.00096 0.00057 -0.00039 1.15051 D14 -3.11269 0.00001 -0.00064 0.00027 -0.00037 -3.11306 D15 1.04941 0.00000 -0.00080 0.00029 -0.00050 1.04891 D16 -1.00075 -0.00001 -0.00087 0.00035 -0.00053 -1.00127 D17 1.06868 0.00002 -0.00065 0.00050 -0.00015 1.06853 D18 -1.05240 0.00001 -0.00081 0.00052 -0.00028 -1.05269 D19 -3.10256 0.00001 -0.00088 0.00057 -0.00031 -3.10287 D20 -1.07235 0.00004 -0.00006 0.00111 0.00104 -1.07131 D21 3.08566 0.00004 0.00013 0.00139 0.00152 3.08718 D22 0.95003 -0.00001 -0.00022 0.00071 0.00049 0.95052 D23 1.08311 0.00003 0.00000 0.00120 0.00120 1.08431 D24 -1.04206 0.00004 0.00019 0.00148 0.00167 -1.04038 D25 3.10549 -0.00001 -0.00016 0.00081 0.00065 3.10614 D26 -3.08696 0.00001 -0.00006 0.00091 0.00085 -3.08611 D27 1.07105 0.00002 0.00014 0.00119 0.00132 1.07238 D28 -1.06458 -0.00003 -0.00022 0.00051 0.00030 -1.06429 D29 3.13465 0.00002 -0.00004 0.00047 0.00043 3.13508 D30 -0.01213 0.00000 0.00000 -0.00024 -0.00024 -0.01238 D31 -1.00664 0.00004 0.00024 0.00030 0.00054 -1.00611 D32 2.12975 0.00001 0.00028 -0.00041 -0.00013 2.12962 D33 0.99920 0.00002 0.00008 0.00022 0.00031 0.99950 D34 -2.14759 0.00000 0.00012 -0.00048 -0.00036 -2.14795 D35 3.08239 -0.00001 -0.00104 0.00038 -0.00067 3.08172 D36 -1.15057 -0.00001 -0.00108 0.00037 -0.00071 -1.15128 D37 0.96111 -0.00002 -0.00089 0.00040 -0.00049 0.96062 D38 -1.04897 0.00000 -0.00081 0.00012 -0.00069 -1.04966 D39 1.00126 0.00000 -0.00085 0.00011 -0.00074 1.00052 D40 3.11294 -0.00001 -0.00066 0.00014 -0.00052 3.11242 D41 1.05272 -0.00001 -0.00096 0.00032 -0.00065 1.05207 D42 3.10294 -0.00001 -0.00100 0.00031 -0.00069 3.10225 D43 -1.06856 -0.00002 -0.00081 0.00034 -0.00047 -1.06903 D44 1.07020 0.00003 -0.00031 0.00073 0.00042 1.07063 D45 -0.95167 -0.00002 -0.00031 0.00061 0.00030 -0.95138 D46 -3.08882 0.00001 -0.00030 0.00090 0.00060 -3.08822 D47 -1.08546 0.00003 -0.00018 0.00076 0.00058 -1.08489 D48 -3.10734 -0.00001 -0.00019 0.00064 0.00045 -3.10689 D49 1.03870 0.00001 -0.00017 0.00092 0.00075 1.03945 D50 3.08488 0.00004 -0.00007 0.00075 0.00068 3.08556 D51 1.06300 0.00000 -0.00007 0.00063 0.00055 1.06356 D52 -1.07415 0.00002 -0.00006 0.00091 0.00086 -1.07329 D53 0.00008 0.00000 0.00106 -0.00071 0.00036 0.00044 D54 2.11145 0.00001 0.00131 -0.00083 0.00049 2.11193 D55 -2.09757 0.00001 0.00134 -0.00081 0.00053 -2.09705 D56 -2.11155 0.00000 0.00131 -0.00071 0.00059 -2.11095 D57 -0.00018 0.00000 0.00156 -0.00083 0.00072 0.00054 D58 2.07398 0.00000 0.00158 -0.00082 0.00077 2.07475 D59 2.09750 0.00000 0.00141 -0.00080 0.00061 2.09811 D60 -2.07432 0.00001 0.00166 -0.00092 0.00074 -2.07358 D61 -0.00015 0.00000 0.00168 -0.00091 0.00078 0.00062 D62 3.13407 -0.00003 -0.00036 -0.00096 -0.00132 3.13275 D63 -0.03003 0.00001 -0.00032 -0.00006 -0.00039 -0.03042 D64 2.09560 -0.00004 -0.00016 0.00036 0.00020 2.09580 D65 -2.05504 -0.00004 -0.00042 0.00043 0.00001 -2.05503 D66 0.01738 -0.00002 -0.00014 0.00070 0.00056 0.01795 D67 -1.07375 0.00002 -0.00011 0.00147 0.00136 -1.07239 D68 1.05879 0.00001 -0.00037 0.00154 0.00117 1.05996 D69 3.13122 0.00003 -0.00009 0.00181 0.00172 3.13294 D70 -3.13321 0.00001 0.00095 -0.00046 0.00050 -3.13272 D71 0.03053 0.00001 0.00067 -0.00065 0.00002 0.03055 D72 -2.09677 -0.00001 -0.00056 0.00101 0.00046 -2.09632 D73 -0.01860 -0.00002 -0.00073 0.00105 0.00032 -0.01827 D74 2.05398 0.00001 -0.00054 0.00098 0.00045 2.05442 D75 1.07213 -0.00001 -0.00090 0.00078 -0.00013 1.07201 D76 -3.13288 -0.00002 -0.00107 0.00081 -0.00026 -3.13313 D77 -1.06030 0.00001 -0.00088 0.00074 -0.00014 -1.06044 D78 0.00109 0.00000 0.00039 -0.00094 -0.00055 0.00054 D79 -2.12194 0.00003 0.00061 -0.00072 -0.00011 -2.12204 D80 2.11997 -0.00001 0.00037 -0.00104 -0.00067 2.11930 D81 2.12373 -0.00001 0.00027 -0.00123 -0.00096 2.12277 D82 0.00070 0.00002 0.00050 -0.00101 -0.00051 0.00019 D83 -2.04058 -0.00002 0.00025 -0.00133 -0.00108 -2.04165 D84 -2.11669 -0.00003 0.00031 -0.00151 -0.00120 -2.11789 D85 2.04347 0.00001 0.00054 -0.00130 -0.00076 2.04271 D86 0.00219 -0.00003 0.00029 -0.00162 -0.00132 0.00087 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004494 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-5.202712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899746 0.547206 -0.585103 2 6 0 -0.488939 0.459989 -0.075270 3 6 0 -1.309436 2.864845 -0.518782 4 6 0 -2.327260 1.800176 -0.816212 5 1 0 -2.480980 -0.367829 -0.729901 6 1 0 -3.317780 2.084744 -1.182218 7 1 0 -1.697297 3.892305 -0.728801 8 1 0 -0.165824 -0.596164 0.098761 9 6 0 -0.900999 2.711195 0.954842 10 1 0 -0.095587 3.449395 1.197987 11 1 0 -1.783185 2.946007 1.602462 12 6 0 -0.415810 1.288005 1.217406 13 1 0 0.637633 1.298003 1.595418 14 1 0 -1.051740 0.799134 1.998015 15 6 0 0.428912 0.492528 -2.450314 16 6 0 -0.298735 2.622801 -2.843710 17 8 0 0.015482 1.395258 -3.434556 18 8 0 -0.684026 3.494976 -3.604402 19 8 0 0.722979 -0.624035 -2.843617 20 6 0 0.442433 1.144007 -1.086879 21 1 0 1.492697 1.137917 -0.694234 22 6 0 -0.050498 2.587699 -1.353478 23 1 0 0.740677 3.341505 -1.101996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502636 0.000000 3 C 2.392554 2.579389 0.000000 4 C 1.343917 2.392597 1.502648 0.000000 5 H 1.093658 2.254341 3.444890 2.175161 0.000000 6 H 2.175176 3.444924 2.254363 1.093649 2.630578 7 H 3.354299 3.697029 1.118132 2.186664 4.331617 8 H 2.186653 1.118101 3.696997 3.354315 2.469568 9 C 2.837565 2.509751 1.536879 2.449654 3.849037 10 H 3.854491 3.272989 2.182298 3.428890 4.896739 11 H 3.248580 3.266519 2.175017 2.731104 4.111976 12 C 2.449467 1.536870 2.509848 2.837527 3.286140 13 H 3.428798 2.182345 3.273517 3.854702 4.231767 14 H 2.730399 2.174920 3.266165 3.247908 3.293335 15 C 2.984067 2.546437 3.518601 3.460740 3.488196 16 C 3.460150 3.518265 2.546643 2.983685 4.263127 17 O 3.536478 3.523346 3.523752 3.536683 4.081172 18 O 4.391297 4.658752 3.210803 3.653296 5.139364 19 O 3.653954 3.210545 4.659168 4.392167 3.846919 20 C 2.468553 1.535801 2.520527 2.859199 3.310502 21 H 3.445217 2.183937 3.296211 3.878858 4.249548 22 C 2.858974 2.520554 1.535724 2.468297 3.877014 23 H 3.879062 3.296855 2.184103 3.445230 4.927138 6 7 8 9 10 6 H 0.000000 7 H 2.469580 0.000000 8 H 4.331628 4.814211 0.000000 9 C 3.286380 2.205394 3.494564 0.000000 10 H 4.232042 2.544436 4.192824 1.119262 0.000000 11 H 3.294115 2.517467 4.174200 1.119286 1.806928 12 C 3.848951 3.494612 2.205436 1.526375 2.185069 13 H 4.896888 4.193363 2.544285 2.185141 2.307391 14 H 4.111157 4.173724 2.517711 2.183325 2.928849 15 C 4.263909 4.363813 2.834916 4.276241 4.725279 16 C 3.487791 2.835570 4.363202 3.847016 4.130356 17 O 4.081550 4.060785 4.059922 4.673162 5.068754 18 O 3.846087 3.074682 5.542506 4.631209 4.838520 19 O 5.140570 5.543240 3.073815 5.309365 5.796330 20 C 3.877277 3.501401 2.191783 2.903362 3.290120 21 H 4.926997 4.214726 2.527166 3.305213 3.383204 22 C 3.310199 2.191841 3.501326 2.463117 2.693423 23 H 4.249348 2.527128 4.215305 2.706099 2.449673 11 12 13 14 15 11 H 0.000000 12 C 2.183336 0.000000 13 H 2.928538 1.119256 0.000000 14 H 2.302290 1.119265 1.806914 0.000000 15 C 5.228569 3.846883 4.130412 4.698295 0.000000 16 C 4.698563 4.276453 4.726281 5.228296 2.285233 17 O 5.568804 4.673143 5.069237 5.568407 1.398062 18 O 5.349855 5.309660 5.797551 6.228150 3.403710 19 O 6.228457 4.630836 4.838031 5.349434 1.219785 20 C 3.928503 2.463137 2.693795 3.445005 1.511147 21 H 4.390376 2.705419 2.449340 3.719831 2.152205 22 C 3.445021 2.903808 3.291326 3.928608 2.413012 23 H 3.720267 3.306652 3.385640 4.391637 3.167306 16 17 18 19 20 16 C 0.000000 17 O 1.398103 0.000000 18 O 1.219750 2.219679 0.000000 19 O 3.403798 2.219753 4.418677 0.000000 20 C 2.413010 2.399375 3.624070 2.508149 0.000000 21 H 3.167705 3.123740 4.331619 2.883885 1.121277 22 C 1.511173 2.399407 2.508220 3.624089 1.548645 23 H 2.151855 3.123239 2.883638 4.331174 2.217696 21 22 23 21 H 0.000000 22 C 2.217639 0.000000 23 H 2.363811 1.121350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993986 0.671354 1.457774 2 6 0 -1.073684 1.289639 0.090556 3 6 0 -1.074056 -1.289749 0.089571 4 6 0 -0.994155 -0.672564 1.457288 5 1 0 -0.947880 1.314343 2.341249 6 1 0 -0.948260 -1.316235 2.340266 7 1 0 -1.065188 -2.407193 0.127809 8 1 0 -1.064265 2.407017 0.129624 9 6 0 -2.354001 -0.762753 -0.578269 10 1 0 -2.416375 -1.152587 -1.625593 11 1 0 -3.241963 -1.151030 -0.018300 12 6 0 -2.353979 0.763621 -0.577366 13 1 0 -2.416904 1.154803 -1.624147 14 1 0 -3.241561 1.151260 -0.016395 15 6 0 1.453784 1.142633 -0.182645 16 6 0 1.453718 -1.142601 -0.182638 17 8 0 2.205118 0.000021 0.108063 18 8 0 2.001859 -2.209281 0.039906 19 8 0 2.001876 2.209396 0.039812 20 6 0 0.102989 0.774383 -0.751249 21 1 0 0.026458 1.182069 -1.792977 22 6 0 0.102995 -0.774262 -0.751425 23 1 0 0.027371 -1.181741 -1.793378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073969 0.8808513 0.6588433 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 473.0997880713 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 0.000201 -0.000081 -0.000193 Ang= 0.03 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) = -0.160170802058 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000012101 -0.000019603 -0.000015305 2 6 0.000008670 0.000014716 -0.000011710 3 6 -0.000014083 0.000002811 -0.000017171 4 6 -0.000013393 0.000004139 0.000026845 5 1 0.000006531 -0.000006196 -0.000004223 6 1 -0.000000781 0.000007134 -0.000009533 7 1 -0.000000203 -0.000002536 -0.000002158 8 1 -0.000001048 -0.000017935 0.000006868 9 6 0.000004492 0.000001663 0.000023253 10 1 -0.000001725 0.000001754 0.000003189 11 1 0.000007438 -0.000004370 -0.000004653 12 6 0.000002544 0.000009819 0.000009017 13 1 -0.000001250 0.000005681 0.000000865 14 1 -0.000001642 0.000003201 0.000012254 15 6 0.000007263 0.000027340 -0.000000911 16 6 0.000018859 -0.000090264 0.000040333 17 8 0.000003063 0.000000670 -0.000004219 18 8 -0.000024073 0.000057353 -0.000043012 19 8 -0.000000521 -0.000005673 -0.000012950 20 6 -0.000049498 0.000002141 0.000025008 21 1 0.000019185 -0.000007216 -0.000015665 22 6 0.000060856 0.000029892 -0.000021048 23 1 -0.000018583 -0.000014521 0.000014927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090264 RMS 0.000021105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075438 RMS 0.000008788 Search for a local minimum. Step number 24 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 13 15 14 16 17 19 18 20 21 22 23 24 DE= -5.28D-07 DEPred=-5.20D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.58D-03 DXMaxT set to 2.53D-01 ITU= 0 1 0 1 0 -1 0 -1 0 -1 0 -1 1 1 0 0 1 1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00312 0.00505 0.00727 0.01189 0.01212 Eigenvalues --- 0.01474 0.01719 0.02047 0.02793 0.03264 Eigenvalues --- 0.03340 0.03743 0.04418 0.04526 0.04710 Eigenvalues --- 0.04813 0.05004 0.05035 0.05084 0.05327 Eigenvalues --- 0.05771 0.06394 0.07571 0.07901 0.07961 Eigenvalues --- 0.08062 0.08145 0.08834 0.09496 0.10629 Eigenvalues --- 0.12276 0.15544 0.15953 0.16021 0.18467 Eigenvalues --- 0.20469 0.22226 0.23034 0.24114 0.24370 Eigenvalues --- 0.24775 0.26115 0.27082 0.29375 0.29608 Eigenvalues --- 0.31174 0.32491 0.35169 0.36572 0.36858 Eigenvalues --- 0.37165 0.37227 0.37228 0.37232 0.37270 Eigenvalues --- 0.37299 0.38786 0.40153 0.42960 0.46566 Eigenvalues --- 0.70177 1.09402 1.28665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.44049811D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03314 -0.02161 -0.00532 -0.00805 0.00184 Iteration 1 RMS(Cart)= 0.00022937 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83957 0.00001 0.00000 0.00003 0.00003 2.83960 R2 2.53964 0.00001 0.00000 0.00003 0.00003 2.53967 R3 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R4 2.11290 0.00002 0.00000 0.00006 0.00006 2.11296 R5 2.90426 0.00003 -0.00002 0.00011 0.00009 2.90436 R6 2.90224 0.00001 0.00000 -0.00002 -0.00002 2.90222 R7 2.83959 0.00001 0.00000 0.00004 0.00004 2.83963 R8 2.11296 0.00000 0.00000 0.00001 0.00001 2.11297 R9 2.90428 0.00002 0.00000 0.00007 0.00007 2.90435 R10 2.90210 0.00002 0.00000 0.00009 0.00009 2.90219 R11 2.06670 0.00001 0.00000 0.00002 0.00002 2.06672 R12 2.11510 0.00000 0.00000 0.00000 0.00000 2.11510 R13 2.11514 -0.00001 0.00000 -0.00002 -0.00002 2.11513 R14 2.88443 0.00000 0.00000 -0.00002 -0.00002 2.88441 R15 2.11509 0.00000 0.00000 0.00001 0.00001 2.11510 R16 2.11510 0.00001 0.00000 0.00003 0.00004 2.11514 R17 2.64195 -0.00001 0.00002 0.00004 0.00006 2.64202 R18 2.30506 0.00001 0.00000 -0.00002 -0.00002 2.30504 R19 2.85565 0.00001 0.00000 0.00005 0.00005 2.85571 R20 2.64203 -0.00001 -0.00001 -0.00009 -0.00010 2.64193 R21 2.30499 0.00008 -0.00002 0.00013 0.00011 2.30511 R22 2.85570 0.00000 -0.00002 0.00000 -0.00002 2.85568 R23 2.11891 0.00001 0.00000 0.00007 0.00007 2.11897 R24 2.92652 -0.00001 0.00001 0.00000 0.00001 2.92653 R25 2.11904 -0.00002 0.00000 -0.00006 -0.00005 2.11899 A1 1.99449 -0.00001 0.00000 -0.00005 -0.00005 1.99444 A2 2.08902 0.00000 0.00000 -0.00002 -0.00003 2.08899 A3 2.19966 0.00001 0.00001 0.00008 0.00008 2.19974 A4 1.95947 -0.00001 0.00001 -0.00005 -0.00003 1.95944 A5 1.87422 0.00001 0.00000 0.00012 0.00012 1.87433 A6 1.89657 0.00000 0.00000 -0.00010 -0.00011 1.89646 A7 1.94362 0.00000 -0.00002 -0.00003 -0.00005 1.94358 A8 1.92621 0.00000 -0.00001 0.00004 0.00004 1.92625 A9 1.86002 0.00000 0.00001 0.00002 0.00003 1.86006 A10 1.95944 0.00000 -0.00001 -0.00004 -0.00005 1.95938 A11 1.87441 0.00000 0.00000 -0.00002 -0.00002 1.87438 A12 1.89634 0.00000 0.00001 0.00012 0.00013 1.89647 A13 1.94352 0.00000 -0.00001 0.00001 0.00000 1.94352 A14 1.92635 0.00000 0.00002 -0.00002 0.00000 1.92634 A15 1.86006 0.00000 -0.00001 -0.00004 -0.00005 1.86001 A16 1.99442 0.00000 0.00000 0.00001 0.00001 1.99444 A17 2.19970 0.00001 0.00001 0.00004 0.00005 2.19975 A18 2.08905 -0.00001 -0.00001 -0.00005 -0.00006 2.08899 A19 1.91091 0.00000 -0.00001 0.00004 0.00003 1.91094 A20 1.90112 0.00000 0.00000 0.00001 0.00001 1.90114 A21 1.92051 0.00000 -0.00001 -0.00005 -0.00005 1.92046 A22 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A23 1.92714 0.00000 0.00000 0.00003 0.00003 1.92717 A24 1.92475 0.00000 0.00001 -0.00002 -0.00001 1.92474 A25 1.92041 0.00000 0.00000 0.00002 0.00003 1.92044 A26 1.91099 0.00000 0.00000 0.00002 0.00002 1.91101 A27 1.90102 0.00001 -0.00001 0.00009 0.00008 1.90111 A28 1.92724 0.00000 0.00000 -0.00007 -0.00007 1.92718 A29 1.92476 0.00000 0.00000 -0.00004 -0.00004 1.92472 A30 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A31 2.02123 -0.00002 0.00001 -0.00008 -0.00008 2.02115 A32 1.93849 0.00001 -0.00001 0.00001 -0.00001 1.93848 A33 2.32320 0.00001 0.00001 0.00008 0.00009 2.32329 A34 2.02111 0.00000 0.00000 0.00004 0.00005 2.02116 A35 1.93846 0.00001 0.00001 0.00006 0.00007 1.93853 A36 2.32334 -0.00001 -0.00002 -0.00010 -0.00012 2.32323 A37 1.91333 -0.00001 0.00000 -0.00003 -0.00003 1.91330 A38 1.97889 0.00001 -0.00001 0.00014 0.00014 1.97903 A39 1.91236 0.00000 0.00002 0.00011 0.00014 1.91249 A40 1.91300 0.00001 -0.00001 0.00003 0.00002 1.91302 A41 1.89862 -0.00001 -0.00003 -0.00026 -0.00029 1.89834 A42 1.81700 -0.00001 0.00001 -0.00003 -0.00002 1.81699 A43 1.94280 0.00000 0.00001 -0.00001 0.00000 1.94280 A44 1.97919 0.00000 -0.00001 -0.00005 -0.00005 1.97913 A45 1.91304 0.00000 0.00000 -0.00005 -0.00005 1.91299 A46 1.91260 -0.00001 -0.00001 -0.00009 -0.00010 1.91249 A47 1.81698 0.00000 -0.00001 -0.00001 -0.00002 1.81696 A48 1.89805 0.00001 0.00002 0.00018 0.00020 1.89825 A49 1.94281 0.00000 0.00000 0.00003 0.00003 1.94284 D1 -3.13482 0.00000 -0.00001 -0.00019 -0.00020 -3.13501 D2 1.00635 0.00000 0.00000 -0.00020 -0.00020 1.00615 D3 -0.99923 0.00000 -0.00001 -0.00023 -0.00024 -0.99948 D4 0.01256 0.00000 -0.00003 -0.00036 -0.00039 0.01217 D5 -2.12946 0.00000 -0.00002 -0.00037 -0.00039 -2.12985 D6 2.14814 0.00000 -0.00003 -0.00040 -0.00044 2.14770 D7 -0.00003 0.00000 0.00000 0.00021 0.00021 0.00017 D8 -3.13533 0.00000 -0.00002 -0.00027 -0.00029 -3.13562 D9 3.13535 0.00000 0.00002 0.00039 0.00041 3.13576 D10 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D11 -0.96128 0.00000 0.00000 0.00013 0.00013 -0.96114 D12 -3.08249 0.00000 -0.00001 0.00020 0.00019 -3.08231 D13 1.15051 0.00000 0.00000 0.00016 0.00016 1.15066 D14 -3.11306 0.00000 -0.00001 0.00013 0.00012 -3.11294 D15 1.04891 0.00000 -0.00001 0.00019 0.00018 1.04909 D16 -1.00127 0.00000 -0.00001 0.00015 0.00015 -1.00113 D17 1.06853 0.00000 0.00000 0.00008 0.00008 1.06861 D18 -1.05269 0.00000 0.00000 0.00014 0.00014 -1.05255 D19 -3.10287 0.00000 0.00000 0.00011 0.00011 -3.10277 D20 -1.07131 0.00001 0.00004 0.00024 0.00028 -1.07103 D21 3.08718 0.00001 0.00006 0.00040 0.00046 3.08764 D22 0.95052 0.00001 0.00004 0.00032 0.00035 0.95087 D23 1.08431 0.00000 0.00005 0.00015 0.00019 1.08450 D24 -1.04038 0.00000 0.00007 0.00030 0.00037 -1.04002 D25 3.10614 0.00000 0.00005 0.00022 0.00027 3.10641 D26 -3.08611 0.00000 0.00003 0.00015 0.00018 -3.08594 D27 1.07238 0.00000 0.00005 0.00030 0.00035 1.07273 D28 -1.06429 0.00000 0.00003 0.00022 0.00025 -1.06403 D29 3.13508 0.00000 0.00001 -0.00016 -0.00015 3.13493 D30 -0.01238 0.00000 0.00003 0.00029 0.00032 -0.01206 D31 -1.00611 0.00000 0.00000 -0.00019 -0.00019 -1.00630 D32 2.12962 0.00000 0.00002 0.00026 0.00027 2.12990 D33 0.99950 -0.00001 -0.00001 -0.00019 -0.00020 0.99931 D34 -2.14795 0.00000 0.00001 0.00026 0.00027 -2.14768 D35 3.08172 0.00000 0.00000 0.00016 0.00015 3.08187 D36 -1.15128 0.00000 -0.00001 0.00018 0.00018 -1.15111 D37 0.96062 0.00000 0.00000 0.00013 0.00014 0.96075 D38 -1.04966 0.00000 -0.00002 0.00009 0.00007 -1.04959 D39 1.00052 0.00000 -0.00002 0.00012 0.00010 1.00062 D40 3.11242 0.00000 -0.00002 0.00007 0.00006 3.11248 D41 1.05207 0.00000 -0.00001 0.00005 0.00004 1.05211 D42 3.10225 0.00000 -0.00001 0.00008 0.00007 3.10231 D43 -1.06903 0.00000 -0.00001 0.00003 0.00002 -1.06901 D44 1.07063 0.00000 0.00003 0.00019 0.00022 1.07084 D45 -0.95138 0.00000 0.00004 0.00026 0.00030 -0.95108 D46 -3.08822 0.00000 0.00004 0.00032 0.00036 -3.08786 D47 -1.08489 0.00000 0.00002 0.00018 0.00020 -1.08469 D48 -3.10689 0.00000 0.00003 0.00025 0.00029 -3.10661 D49 1.03945 0.00000 0.00004 0.00031 0.00034 1.03979 D50 3.08556 0.00000 0.00003 0.00020 0.00023 3.08579 D51 1.06356 0.00001 0.00004 0.00028 0.00031 1.06387 D52 -1.07329 0.00001 0.00004 0.00033 0.00037 -1.07292 D53 0.00044 0.00000 0.00000 -0.00015 -0.00016 0.00028 D54 2.11193 0.00000 0.00000 -0.00016 -0.00016 2.11177 D55 -2.09705 0.00000 0.00001 -0.00025 -0.00025 -2.09730 D56 -2.11095 0.00000 0.00001 -0.00018 -0.00017 -2.11112 D57 0.00054 0.00000 0.00001 -0.00019 -0.00018 0.00036 D58 2.07475 -0.00001 0.00002 -0.00028 -0.00027 2.07448 D59 2.09811 0.00000 0.00000 -0.00018 -0.00018 2.09793 D60 -2.07358 0.00000 0.00000 -0.00019 -0.00019 -2.07377 D61 0.00062 0.00000 0.00001 -0.00028 -0.00028 0.00035 D62 3.13275 0.00000 -0.00011 -0.00005 -0.00016 3.13259 D63 -0.03042 0.00000 -0.00008 -0.00005 -0.00012 -0.03054 D64 2.09580 0.00000 0.00007 0.00017 0.00024 2.09604 D65 -2.05503 0.00000 0.00007 0.00022 0.00030 -2.05473 D66 0.01795 -0.00001 0.00007 0.00008 0.00015 0.01810 D67 -1.07239 0.00000 0.00011 0.00017 0.00028 -1.07212 D68 1.05996 0.00000 0.00012 0.00022 0.00034 1.06029 D69 3.13294 0.00000 0.00012 0.00007 0.00019 3.13313 D70 -3.13272 0.00000 0.00006 -0.00001 0.00005 -3.13266 D71 0.03055 0.00000 0.00004 0.00000 0.00004 0.03059 D72 -2.09632 0.00000 0.00001 0.00014 0.00015 -2.09617 D73 -0.01827 -0.00001 0.00000 0.00005 0.00005 -0.01822 D74 2.05442 0.00000 0.00001 0.00017 0.00017 2.05460 D75 1.07201 0.00000 -0.00002 0.00015 0.00014 1.07214 D76 -3.13313 0.00000 -0.00002 0.00006 0.00004 -3.13310 D77 -1.06044 0.00000 -0.00002 0.00018 0.00016 -1.06028 D78 0.00054 0.00000 -0.00005 -0.00033 -0.00038 0.00017 D79 -2.12204 0.00000 -0.00004 -0.00024 -0.00028 -2.12232 D80 2.11930 -0.00001 -0.00006 -0.00046 -0.00052 2.11878 D81 2.12277 0.00001 -0.00005 -0.00016 -0.00022 2.12256 D82 0.00019 0.00001 -0.00004 -0.00007 -0.00012 0.00007 D83 -2.04165 0.00000 -0.00006 -0.00029 -0.00036 -2.04201 D84 -2.11789 -0.00001 -0.00008 -0.00049 -0.00056 -2.11845 D85 2.04271 -0.00001 -0.00007 -0.00040 -0.00046 2.04225 D86 0.00087 -0.00001 -0.00009 -0.00062 -0.00070 0.00017 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.466407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3439 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1181 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,20) 1.5358 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5026 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1181 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5369 -DE/DX = 0.0 ! ! R10 R(3,22) 1.5357 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1193 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5264 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1193 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1193 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3981 -DE/DX = 0.0 ! ! R18 R(15,19) 1.2198 -DE/DX = 0.0 ! ! R19 R(15,20) 1.5111 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3981 -DE/DX = 0.0 ! ! R21 R(16,18) 1.2198 -DE/DX = 0.0001 ! ! R22 R(16,22) 1.5112 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1213 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5486 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1213 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6921 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.031 -DE/DX = 0.0 ! ! A4 A(1,2,8) 112.2694 -DE/DX = 0.0 ! ! A5 A(1,2,12) 107.3847 -DE/DX = 0.0 ! ! A6 A(1,2,20) 108.6655 -DE/DX = 0.0 ! ! A7 A(8,2,12) 111.3613 -DE/DX = 0.0 ! ! A8 A(8,2,20) 110.3636 -DE/DX = 0.0 ! ! A9 A(12,2,20) 106.5716 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.2675 -DE/DX = 0.0 ! ! A11 A(4,3,9) 107.3955 -DE/DX = 0.0 ! ! A12 A(4,3,22) 108.6524 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.3555 -DE/DX = 0.0 ! ! A14 A(7,3,22) 110.3715 -DE/DX = 0.0 ! ! A15 A(9,3,22) 106.5737 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2719 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0334 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6937 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.4871 -DE/DX = 0.0 ! ! A20 A(3,9,11) 108.9263 -DE/DX = 0.0 ! ! A21 A(3,9,12) 110.0373 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6441 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.417 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2802 -DE/DX = 0.0 ! ! A25 A(2,12,9) 110.0314 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.4917 -DE/DX = 0.0 ! ! A27 A(2,12,14) 108.9207 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.4229 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.2806 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.6448 -DE/DX = 0.0 ! ! A31 A(17,15,19) 115.8079 -DE/DX = 0.0 ! ! A32 A(17,15,20) 111.0673 -DE/DX = 0.0 ! ! A33 A(19,15,20) 133.1095 -DE/DX = 0.0 ! ! A34 A(17,16,18) 115.8011 -DE/DX = 0.0 ! ! A35 A(17,16,22) 111.0656 -DE/DX = 0.0 ! ! A36 A(18,16,22) 133.1178 -DE/DX = 0.0 ! ! A37 A(15,17,16) 109.6257 -DE/DX = 0.0 ! ! A38 A(2,20,15) 113.3822 -DE/DX = 0.0 ! ! A39 A(2,20,21) 109.57 -DE/DX = 0.0 ! ! A40 A(2,20,22) 109.6067 -DE/DX = 0.0 ! ! A41 A(15,20,21) 108.7831 -DE/DX = 0.0 ! ! A42 A(15,20,22) 104.1067 -DE/DX = 0.0 ! ! A43 A(21,20,22) 111.3144 -DE/DX = 0.0 ! ! A44 A(3,22,16) 113.3992 -DE/DX = 0.0 ! ! A45 A(3,22,20) 109.609 -DE/DX = 0.0 ! ! A46 A(3,22,23) 109.5837 -DE/DX = 0.0 ! ! A47 A(16,22,20) 104.1053 -DE/DX = 0.0 ! ! A48 A(16,22,23) 108.7503 -DE/DX = 0.0 ! ! A49 A(20,22,23) 111.3145 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.6118 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.6598 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -57.2519 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.7196 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.0089 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 123.0794 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0018 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.6411 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.6423 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.003 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -55.0771 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -176.6138 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 65.9192 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -178.3652 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 60.0981 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -57.3688 -DE/DX = 0.0 ! ! D17 D(20,2,12,9) 61.2222 -DE/DX = 0.0 ! ! D18 D(20,2,12,13) -60.3145 -DE/DX = 0.0 ! ! D19 D(20,2,12,14) -177.7814 -DE/DX = 0.0 ! ! D20 D(1,2,20,15) -61.3815 -DE/DX = 0.0 ! ! D21 D(1,2,20,21) 176.8825 -DE/DX = 0.0 ! ! D22 D(1,2,20,22) 54.4607 -DE/DX = 0.0 ! ! D23 D(8,2,20,15) 62.1265 -DE/DX = 0.0 ! ! D24 D(8,2,20,21) -59.6095 -DE/DX = 0.0 ! ! D25 D(8,2,20,22) 177.9687 -DE/DX = 0.0 ! ! D26 D(12,2,20,15) -176.8213 -DE/DX = 0.0 ! ! D27 D(12,2,20,21) 61.4427 -DE/DX = 0.0 ! ! D28 D(12,2,20,22) -60.9791 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.6267 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -0.7091 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.6458 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 122.0183 -DE/DX = 0.0 ! ! D33 D(22,3,4,1) 57.2674 -DE/DX = 0.0 ! ! D34 D(22,3,4,6) -123.0684 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 176.5696 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -65.9637 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 55.0394 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -60.1412 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 57.3256 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 178.3287 -DE/DX = 0.0 ! ! D41 D(22,3,9,10) 60.279 -DE/DX = 0.0 ! ! D42 D(22,3,9,11) 177.7458 -DE/DX = 0.0 ! ! D43 D(22,3,9,12) -61.2511 -DE/DX = 0.0 ! ! D44 D(4,3,22,16) 61.3424 -DE/DX = 0.0 ! ! D45 D(4,3,22,20) -54.5099 -DE/DX = 0.0 ! ! D46 D(4,3,22,23) -176.9422 -DE/DX = 0.0 ! ! D47 D(7,3,22,16) -62.1595 -DE/DX = 0.0 ! ! D48 D(7,3,22,20) -178.0117 -DE/DX = 0.0 ! ! D49 D(7,3,22,23) 59.556 -DE/DX = 0.0 ! ! D50 D(9,3,22,16) 176.7895 -DE/DX = 0.0 ! ! D51 D(9,3,22,20) 60.9373 -DE/DX = 0.0 ! ! D52 D(9,3,22,23) -61.495 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0252 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 121.0048 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -120.1519 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -120.9487 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0309 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.8743 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 120.2128 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.8076 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0357 -DE/DX = 0.0 ! ! D62 D(19,15,17,16) 179.4932 -DE/DX = 0.0 ! ! D63 D(20,15,17,16) -1.7429 -DE/DX = 0.0 ! ! D64 D(17,15,20,2) 120.0808 -DE/DX = 0.0 ! ! D65 D(17,15,20,21) -117.7445 -DE/DX = 0.0 ! ! D66 D(17,15,20,22) 1.0284 -DE/DX = 0.0 ! ! D67 D(19,15,20,2) -61.4436 -DE/DX = 0.0 ! ! D68 D(19,15,20,21) 60.7311 -DE/DX = 0.0 ! ! D69 D(19,15,20,22) 179.5041 -DE/DX = 0.0 ! ! D70 D(18,16,17,15) -179.4914 -DE/DX = 0.0 ! ! D71 D(22,16,17,15) 1.7504 -DE/DX = 0.0 ! ! D72 D(17,16,22,3) -120.1102 -DE/DX = 0.0 ! ! D73 D(17,16,22,20) -1.047 -DE/DX = 0.0 ! ! D74 D(17,16,22,23) 117.7098 -DE/DX = 0.0 ! ! D75 D(18,16,22,3) 61.4215 -DE/DX = 0.0 ! ! D76 D(18,16,22,20) -179.5153 -DE/DX = 0.0 ! ! D77 D(18,16,22,23) -60.7585 -DE/DX = 0.0 ! ! D78 D(2,20,22,3) 0.0311 -DE/DX = 0.0 ! ! D79 D(2,20,22,16) -121.5841 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) 121.4271 -DE/DX = 0.0 ! ! D81 D(15,20,22,3) 121.6259 -DE/DX = 0.0 ! ! D82 D(15,20,22,16) 0.0107 -DE/DX = 0.0 ! ! D83 D(15,20,22,23) -116.9782 -DE/DX = 0.0 ! ! D84 D(21,20,22,3) -121.346 -DE/DX = 0.0 ! ! D85 D(21,20,22,16) 117.0388 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) 0.05 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899746 0.547206 -0.585103 2 6 0 -0.488939 0.459989 -0.075270 3 6 0 -1.309436 2.864845 -0.518782 4 6 0 -2.327260 1.800176 -0.816212 5 1 0 -2.480980 -0.367829 -0.729901 6 1 0 -3.317780 2.084744 -1.182218 7 1 0 -1.697297 3.892305 -0.728801 8 1 0 -0.165824 -0.596164 0.098761 9 6 0 -0.900999 2.711195 0.954842 10 1 0 -0.095587 3.449395 1.197987 11 1 0 -1.783185 2.946007 1.602462 12 6 0 -0.415810 1.288005 1.217406 13 1 0 0.637633 1.298003 1.595418 14 1 0 -1.051740 0.799134 1.998015 15 6 0 0.428912 0.492528 -2.450314 16 6 0 -0.298735 2.622801 -2.843710 17 8 0 0.015482 1.395258 -3.434556 18 8 0 -0.684026 3.494976 -3.604402 19 8 0 0.722979 -0.624035 -2.843617 20 6 0 0.442433 1.144007 -1.086879 21 1 0 1.492697 1.137917 -0.694234 22 6 0 -0.050498 2.587699 -1.353478 23 1 0 0.740677 3.341505 -1.101996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502636 0.000000 3 C 2.392554 2.579389 0.000000 4 C 1.343917 2.392597 1.502648 0.000000 5 H 1.093658 2.254341 3.444890 2.175161 0.000000 6 H 2.175176 3.444924 2.254363 1.093649 2.630578 7 H 3.354299 3.697029 1.118132 2.186664 4.331617 8 H 2.186653 1.118101 3.696997 3.354315 2.469568 9 C 2.837565 2.509751 1.536879 2.449654 3.849037 10 H 3.854491 3.272989 2.182298 3.428890 4.896739 11 H 3.248580 3.266519 2.175017 2.731104 4.111976 12 C 2.449467 1.536870 2.509848 2.837527 3.286140 13 H 3.428798 2.182345 3.273517 3.854702 4.231767 14 H 2.730399 2.174920 3.266165 3.247908 3.293335 15 C 2.984067 2.546437 3.518601 3.460740 3.488196 16 C 3.460150 3.518265 2.546643 2.983685 4.263127 17 O 3.536478 3.523346 3.523752 3.536683 4.081172 18 O 4.391297 4.658752 3.210803 3.653296 5.139364 19 O 3.653954 3.210545 4.659168 4.392167 3.846919 20 C 2.468553 1.535801 2.520527 2.859199 3.310502 21 H 3.445217 2.183937 3.296211 3.878858 4.249548 22 C 2.858974 2.520554 1.535724 2.468297 3.877014 23 H 3.879062 3.296855 2.184103 3.445230 4.927138 6 7 8 9 10 6 H 0.000000 7 H 2.469580 0.000000 8 H 4.331628 4.814211 0.000000 9 C 3.286380 2.205394 3.494564 0.000000 10 H 4.232042 2.544436 4.192824 1.119262 0.000000 11 H 3.294115 2.517467 4.174200 1.119286 1.806928 12 C 3.848951 3.494612 2.205436 1.526375 2.185069 13 H 4.896888 4.193363 2.544285 2.185141 2.307391 14 H 4.111157 4.173724 2.517711 2.183325 2.928849 15 C 4.263909 4.363813 2.834916 4.276241 4.725279 16 C 3.487791 2.835570 4.363202 3.847016 4.130356 17 O 4.081550 4.060785 4.059922 4.673162 5.068754 18 O 3.846087 3.074682 5.542506 4.631209 4.838520 19 O 5.140570 5.543240 3.073815 5.309365 5.796330 20 C 3.877277 3.501401 2.191783 2.903362 3.290120 21 H 4.926997 4.214726 2.527166 3.305213 3.383204 22 C 3.310199 2.191841 3.501326 2.463117 2.693423 23 H 4.249348 2.527128 4.215305 2.706099 2.449673 11 12 13 14 15 11 H 0.000000 12 C 2.183336 0.000000 13 H 2.928538 1.119256 0.000000 14 H 2.302290 1.119265 1.806914 0.000000 15 C 5.228569 3.846883 4.130412 4.698295 0.000000 16 C 4.698563 4.276453 4.726281 5.228296 2.285233 17 O 5.568804 4.673143 5.069237 5.568407 1.398062 18 O 5.349855 5.309660 5.797551 6.228150 3.403710 19 O 6.228457 4.630836 4.838031 5.349434 1.219785 20 C 3.928503 2.463137 2.693795 3.445005 1.511147 21 H 4.390376 2.705419 2.449340 3.719831 2.152205 22 C 3.445021 2.903808 3.291326 3.928608 2.413012 23 H 3.720267 3.306652 3.385640 4.391637 3.167306 16 17 18 19 20 16 C 0.000000 17 O 1.398103 0.000000 18 O 1.219750 2.219679 0.000000 19 O 3.403798 2.219753 4.418677 0.000000 20 C 2.413010 2.399375 3.624070 2.508149 0.000000 21 H 3.167705 3.123740 4.331619 2.883885 1.121277 22 C 1.511173 2.399407 2.508220 3.624089 1.548645 23 H 2.151855 3.123239 2.883638 4.331174 2.217696 21 22 23 21 H 0.000000 22 C 2.217639 0.000000 23 H 2.363811 1.121350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993986 0.671354 1.457774 2 6 0 -1.073684 1.289639 0.090556 3 6 0 -1.074056 -1.289749 0.089571 4 6 0 -0.994155 -0.672564 1.457288 5 1 0 -0.947880 1.314343 2.341249 6 1 0 -0.948260 -1.316235 2.340266 7 1 0 -1.065188 -2.407193 0.127809 8 1 0 -1.064265 2.407017 0.129624 9 6 0 -2.354001 -0.762753 -0.578269 10 1 0 -2.416375 -1.152587 -1.625593 11 1 0 -3.241963 -1.151030 -0.018300 12 6 0 -2.353979 0.763621 -0.577366 13 1 0 -2.416904 1.154803 -1.624147 14 1 0 -3.241561 1.151260 -0.016395 15 6 0 1.453784 1.142633 -0.182645 16 6 0 1.453718 -1.142601 -0.182638 17 8 0 2.205118 0.000021 0.108063 18 8 0 2.001859 -2.209281 0.039906 19 8 0 2.001876 2.209396 0.039812 20 6 0 0.102989 0.774383 -0.751249 21 1 0 0.026458 1.182069 -1.792977 22 6 0 0.102995 -0.774262 -0.751425 23 1 0 0.027371 -1.181741 -1.793378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073969 0.8808513 0.6588433 ********************************************************************** 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 -- -1.59077 -1.48408 -1.45153 -1.37193 -1.21484 Alpha occ. eigenvalues -- -1.21128 -1.18014 -0.97682 -0.89920 -0.86080 Alpha occ. eigenvalues -- -0.84861 -0.79906 -0.69272 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64924 -0.62800 -0.60255 -0.58587 -0.56478 Alpha occ. eigenvalues -- -0.55562 -0.54857 -0.53323 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44361 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42097 -0.38708 Alpha virt. eigenvalues -- 0.01078 0.01956 0.03643 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12975 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067360 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167241 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849084 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849076 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876664 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876656 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155986 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913113 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902578 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913096 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902584 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.692896 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.692908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.245526 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254931 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.254969 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.137619 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859770 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.137592 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859802 Mulliken charges: 1 1 C -0.167233 2 C -0.067360 3 C -0.067322 4 C -0.167241 5 H 0.150916 6 H 0.150924 7 H 0.123336 8 H 0.123344 9 C -0.155986 10 H 0.086887 11 H 0.097422 12 C -0.155993 13 H 0.086904 14 H 0.097416 15 C 0.307104 16 C 0.307092 17 O -0.245526 18 O -0.254931 19 O -0.254969 20 C -0.137619 21 H 0.140230 22 C -0.137592 23 H 0.140198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016316 2 C 0.055984 3 C 0.056014 4 C -0.016317 9 C 0.028324 12 C 0.028327 15 C 0.307104 16 C 0.307092 17 O -0.245526 18 O -0.254931 19 O -0.254969 20 C 0.002611 22 C 0.002606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2981 Y= -0.0005 Z= -1.7630 Tot= 5.5837 N-N= 4.730997880713D+02 E-N=-8.478840081708D+02 KE=-4.736026860403D+01 1\1\GINC-CX1-29-10-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\31-Oct-2013\0\ \# opt am1 geom=connectivity\\endo\\0,1\C,-1.8997461488,0.5472059438,- 0.5851028325\C,-0.488938626,0.4599894036,-0.0752703141\C,-1.3094355051 ,2.8648446655,-0.5187819766\C,-2.3272602062,1.8001759621,-0.8162115534 \H,-2.4809799485,-0.3678293588,-0.7299006723\H,-3.3177797456,2.0847443 297,-1.1822184069\H,-1.6972973641,3.8923052249,-0.7288006878\H,-0.1658 237114,-0.5961636259,0.0987613638\C,-0.9009994386,2.7111949786,0.95484 19584\H,-0.0955867961,3.4493948141,1.1979869123\H,-1.7831854019,2.9460 073975,1.6024616253\C,-0.4158097301,1.2880046675,1.2174058204\H,0.6376 331253,1.2980025645,1.5954176026\H,-1.0517404952,0.799134041,1.9980150 422\C,0.4289121501,0.4925281821,-2.4503144515\C,-0.2987351281,2.622800 6561,-2.8437100431\O,0.0154824336,1.3952578768,-3.4345561078\O,-0.6840 258929,3.494975964,-3.6044019426\O,0.7229785856,-0.6240351523,-2.84361 71481\C,0.4424328078,1.1440073101,-1.0868788691\H,1.4926970871,1.13791 73802,-0.6942337471\C,-0.0504984725,2.5876992106,-1.353478136\H,0.7406 770719,3.3415048946,-1.1019957762\\Version=ES64L-G09RevD.01\State=1-A\ HF=-0.1601708\RMSD=4.411e-09\RMSF=2.111e-05\Dipole=0.0355025,0.4108597 ,2.1577415\PG=C01 [X(C10H10O3)]\\@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 1 minutes 25.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:44:13 2013.