Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81377/Gau-29202.inp" -scrdir="/home/scan-user-1/run/81377/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29203. 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 25-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5490552.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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-06 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: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.3709504587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.31D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.101003147 A.U. after 22 cycles NFock= 22 Conv=0.68D-08 -V/T= 2.0108 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20695 -19.19607 -19.19496 -10.39361 -10.35106 Alpha occ. eigenvalues -- -10.28522 -10.27662 -10.23876 -10.23833 -10.22919 Alpha occ. eigenvalues -- -10.22472 -10.22157 -10.21864 -1.04146 -0.94875 Alpha occ. eigenvalues -- -0.93495 -0.88636 -0.82987 -0.81797 -0.78646 Alpha occ. eigenvalues -- -0.68386 -0.65973 -0.63104 -0.59578 -0.56322 Alpha occ. eigenvalues -- -0.54510 -0.53406 -0.50258 -0.48424 -0.45784 Alpha occ. eigenvalues -- -0.44356 -0.43198 -0.42598 -0.41677 -0.40457 Alpha occ. eigenvalues -- -0.40263 -0.39465 -0.37965 -0.37196 -0.35632 Alpha occ. eigenvalues -- -0.34437 -0.33577 -0.28554 -0.28220 -0.27582 Alpha occ. eigenvalues -- -0.27126 -0.24186 Alpha virt. eigenvalues -- -0.12947 -0.11635 -0.07875 -0.07009 -0.03731 Alpha virt. eigenvalues -- -0.01296 0.04011 0.04883 0.07155 0.09563 Alpha virt. eigenvalues -- 0.10920 0.11724 0.13066 0.13832 0.14740 Alpha virt. eigenvalues -- 0.16639 0.17160 0.17866 0.18302 0.20245 Alpha virt. eigenvalues -- 0.21511 0.22540 0.24578 0.28213 0.28653 Alpha virt. eigenvalues -- 0.29541 0.33751 0.34217 0.45769 0.47775 Alpha virt. eigenvalues -- 0.48456 0.48652 0.50319 0.52177 0.53802 Alpha virt. eigenvalues -- 0.54397 0.55700 0.56735 0.57975 0.58957 Alpha virt. eigenvalues -- 0.60948 0.61683 0.62642 0.63588 0.65228 Alpha virt. eigenvalues -- 0.66996 0.68079 0.68528 0.70546 0.73311 Alpha virt. eigenvalues -- 0.76384 0.77976 0.80380 0.80589 0.81772 Alpha virt. eigenvalues -- 0.82397 0.83740 0.84722 0.85492 0.86344 Alpha virt. eigenvalues -- 0.87851 0.88339 0.89766 0.91480 0.92801 Alpha virt. eigenvalues -- 0.93728 0.94584 0.96538 0.97175 0.98186 Alpha virt. eigenvalues -- 0.99324 1.00735 1.02552 1.06314 1.06938 Alpha virt. eigenvalues -- 1.07871 1.10186 1.11830 1.16906 1.17250 Alpha virt. eigenvalues -- 1.23158 1.24788 1.26250 1.29517 1.32406 Alpha virt. eigenvalues -- 1.34188 1.38843 1.42960 1.45816 1.48582 Alpha virt. eigenvalues -- 1.49438 1.51216 1.53434 1.55677 1.60068 Alpha virt. eigenvalues -- 1.62287 1.63505 1.65275 1.67072 1.68487 Alpha virt. eigenvalues -- 1.70953 1.71882 1.74109 1.79910 1.80434 Alpha virt. eigenvalues -- 1.82459 1.83401 1.83686 1.86117 1.86462 Alpha virt. eigenvalues -- 1.87653 1.88647 1.89090 1.90740 1.93347 Alpha virt. eigenvalues -- 1.94405 1.97555 1.98547 1.98933 2.02046 Alpha virt. eigenvalues -- 2.04837 2.08441 2.08811 2.11653 2.12753 Alpha virt. eigenvalues -- 2.14527 2.14931 2.18370 2.20572 2.25478 Alpha virt. eigenvalues -- 2.27627 2.29917 2.30281 2.33041 2.35565 Alpha virt. eigenvalues -- 2.38353 2.39752 2.41398 2.42786 2.45775 Alpha virt. eigenvalues -- 2.46795 2.48450 2.51320 2.57616 2.60241 Alpha virt. eigenvalues -- 2.65081 2.67856 2.69525 2.72902 2.73699 Alpha virt. eigenvalues -- 2.77988 2.83391 2.83815 2.86651 2.88885 Alpha virt. eigenvalues -- 3.64534 3.70743 3.81599 4.04669 4.09456 Alpha virt. eigenvalues -- 4.14322 4.26116 4.26819 4.35323 4.49580 Alpha virt. eigenvalues -- 4.50520 4.55373 4.83052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083533 0.370634 -0.045400 0.564146 0.367227 -0.045832 2 C 0.370634 5.066258 0.000901 -0.067525 -0.055776 0.008333 3 C -0.045400 0.000901 5.345632 0.379238 0.006983 -0.059181 4 C 0.564146 -0.067525 0.379238 5.012466 -0.047644 0.371124 5 H 0.367227 -0.055776 0.006983 -0.047644 0.579754 -0.013639 6 H -0.045832 0.008333 -0.059181 0.371124 -0.013639 0.592512 7 H 0.006774 -0.000283 0.379858 -0.032646 -0.000324 -0.003162 8 H -0.034569 0.369555 0.000618 0.006092 -0.002921 -0.000249 9 C -0.039391 -0.045950 0.325615 -0.033557 0.000969 -0.000354 10 H 0.001594 -0.002251 -0.058682 0.005132 0.000070 -0.000389 11 H -0.000055 0.003952 -0.019961 -0.003530 0.000066 0.001726 12 C -0.035689 0.355500 -0.062589 -0.023060 -0.001624 -0.000420 13 H 0.004712 -0.023528 0.005036 0.001361 -0.000298 0.000078 14 H -0.006516 -0.041599 -0.001824 0.000583 0.009103 -0.000725 15 C -0.003066 -0.041520 -0.000322 0.000185 0.000149 -0.000018 16 C 0.000028 0.007961 0.001833 0.000246 0.000010 0.000033 17 O -0.000014 0.000616 0.000008 -0.000008 0.000000 0.000000 18 O -0.000001 -0.000121 0.001135 -0.000095 0.000000 0.000000 19 O 0.000399 0.000006 0.000004 0.000002 -0.000019 0.000000 20 C -0.043072 0.320784 -0.048422 -0.017458 0.005187 -0.000189 21 H 0.004757 -0.001868 0.016447 -0.000072 -0.000140 0.000029 22 C -0.029236 -0.058751 0.256137 -0.025185 0.001048 0.004643 23 H 0.000405 0.000725 -0.166887 0.011319 0.000043 -0.000907 7 8 9 10 11 12 1 C 0.006774 -0.034569 -0.039391 0.001594 -0.000055 -0.035689 2 C -0.000283 0.369555 -0.045950 -0.002251 0.003952 0.355500 3 C 0.379858 0.000618 0.325615 -0.058682 -0.019961 -0.062589 4 C -0.032646 0.006092 -0.033557 0.005132 -0.003530 -0.023060 5 H -0.000324 -0.002921 0.000969 0.000070 0.000066 -0.001624 6 H -0.003162 -0.000249 -0.000354 -0.000389 0.001726 -0.000420 7 H 0.573941 0.000007 -0.057874 0.001116 -0.004053 0.006415 8 H 0.000007 0.558246 0.005489 -0.000082 -0.000167 -0.040506 9 C -0.057874 0.005489 5.236275 0.368422 0.371687 0.342113 10 H 0.001116 -0.000082 0.368422 0.558286 -0.027487 -0.031081 11 H -0.004053 -0.000167 0.371687 -0.027487 0.534318 -0.033230 12 C 0.006415 -0.040506 0.342113 -0.031081 -0.033230 5.092376 13 H -0.000143 -0.002595 -0.036691 -0.005643 0.002571 0.368400 14 H -0.000207 -0.001559 -0.029953 0.004202 -0.008653 0.374697 15 C 0.000035 0.001713 -0.000362 -0.000040 0.000007 0.003377 16 C -0.001952 -0.000142 0.001564 0.000104 -0.000024 -0.000072 17 O 0.000004 0.000069 -0.000003 -0.000001 0.000000 -0.000007 18 O 0.000839 0.000001 0.000001 -0.000116 0.000001 -0.000010 19 O 0.000000 0.007201 -0.000002 0.000000 0.000000 0.000093 20 C 0.008491 -0.045052 -0.029646 0.000177 0.000841 -0.024671 21 H -0.000750 -0.002304 0.000830 -0.000970 0.000026 -0.003477 22 C -0.045009 0.006022 -0.047291 -0.015382 0.004988 -0.016839 23 H -0.007978 -0.000277 -0.006281 0.027295 0.000020 0.000082 13 14 15 16 17 18 1 C 0.004712 -0.006516 -0.003066 0.000028 -0.000014 -0.000001 2 C -0.023528 -0.041599 -0.041520 0.007961 0.000616 -0.000121 3 C 0.005036 -0.001824 -0.000322 0.001833 0.000008 0.001135 4 C 0.001361 0.000583 0.000185 0.000246 -0.000008 -0.000095 5 H -0.000298 0.009103 0.000149 0.000010 0.000000 0.000000 6 H 0.000078 -0.000725 -0.000018 0.000033 0.000000 0.000000 7 H -0.000143 -0.000207 0.000035 -0.001952 0.000004 0.000839 8 H -0.002595 -0.001559 0.001713 -0.000142 0.000069 0.000001 9 C -0.036691 -0.029953 -0.000362 0.001564 -0.000003 0.000001 10 H -0.005643 0.004202 -0.000040 0.000104 -0.000001 -0.000116 11 H 0.002571 -0.008653 0.000007 -0.000024 0.000000 0.000001 12 C 0.368400 0.374697 0.003377 -0.000072 -0.000007 -0.000010 13 H 0.546283 -0.029738 -0.000026 0.000002 0.000000 0.000000 14 H -0.029738 0.563454 -0.000117 0.000007 0.000000 0.000000 15 C -0.000026 -0.000117 4.926292 -0.022092 0.149943 0.000357 16 C 0.000002 0.000007 -0.022092 5.046694 0.136236 0.343374 17 O 0.000000 0.000000 0.149943 0.136236 8.154666 -0.016527 18 O 0.000000 0.000000 0.000357 0.343374 -0.016527 8.065623 19 O 0.000002 0.000000 0.346773 0.000052 -0.008172 -0.000001 20 C -0.002355 0.004773 0.238792 -0.068896 -0.020898 -0.001396 21 H 0.000916 0.000054 -0.035198 0.018115 0.001033 0.002532 22 C -0.000401 0.000156 -0.022184 0.182968 -0.015596 -0.049034 23 H -0.000411 0.000172 0.000640 -0.006761 0.000007 -0.007845 19 20 21 22 23 1 C 0.000399 -0.043072 0.004757 -0.029236 0.000405 2 C 0.000006 0.320784 -0.001868 -0.058751 0.000725 3 C 0.000004 -0.048422 0.016447 0.256137 -0.166887 4 C 0.000002 -0.017458 -0.000072 -0.025185 0.011319 5 H -0.000019 0.005187 -0.000140 0.001048 0.000043 6 H 0.000000 -0.000189 0.000029 0.004643 -0.000907 7 H 0.000000 0.008491 -0.000750 -0.045009 -0.007978 8 H 0.007201 -0.045052 -0.002304 0.006022 -0.000277 9 C -0.000002 -0.029646 0.000830 -0.047291 -0.006281 10 H 0.000000 0.000177 -0.000970 -0.015382 0.027295 11 H 0.000000 0.000841 0.000026 0.004988 0.000020 12 C 0.000093 -0.024671 -0.003477 -0.016839 0.000082 13 H 0.000002 -0.002355 0.000916 -0.000401 -0.000411 14 H 0.000000 0.004773 0.000054 0.000156 0.000172 15 C 0.346773 0.238792 -0.035198 -0.022184 0.000640 16 C 0.000052 -0.068896 0.018115 0.182968 -0.006761 17 O -0.008172 -0.020898 0.001033 -0.015596 0.000007 18 O -0.000001 -0.001396 0.002532 -0.049034 -0.007845 19 O 8.076657 -0.025089 0.000426 0.000232 -0.000002 20 C -0.025089 5.394886 0.297630 0.252019 -0.041755 21 H 0.000426 0.297630 0.595064 -0.139434 -0.017285 22 C 0.000232 0.252019 -0.139434 5.469171 0.409106 23 H -0.000002 -0.041755 -0.017285 0.409106 0.591543 Mulliken charges: 1 1 C -0.121368 2 C -0.166055 3 C -0.256177 4 C -0.101117 5 H 0.151775 6 H 0.146586 7 H 0.176903 8 H 0.175407 9 C -0.325612 10 H 0.175725 11 H 0.176956 12 C -0.269778 13 H 0.172466 14 H 0.163691 15 C 0.456681 16 C 0.360709 17 O -0.381356 18 O -0.338718 19 O -0.398563 20 C -0.154681 21 H 0.263641 22 C -0.122150 23 H 0.215035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030406 2 C 0.009352 3 C -0.079274 4 C 0.045469 9 C 0.027069 12 C 0.066379 15 C 0.456681 16 C 0.360709 17 O -0.381356 18 O -0.338718 19 O -0.398563 20 C 0.108960 22 C 0.092885 Electronic spatial extent (au): = 2239.8731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3303 Y= -1.1116 Z= -1.6862 Tot= 8.5717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6237 YY= -85.1017 ZZ= -75.1739 XY= -1.3245 XZ= 0.5152 YZ= -1.1111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6573 YY= -4.1353 ZZ= 5.7925 XY= -1.3245 XZ= 0.5152 YZ= -1.1111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.7563 YYY= -6.5950 ZZZ= -11.4373 XYY= -28.2559 XXY= -4.2562 XXZ= 0.0887 XZZ= 3.0991 YZZ= -1.5043 YYZ= 1.2406 XYZ= -4.0744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1627.6944 YYYY= -1037.2989 ZZZZ= -355.0742 XXXY= -16.4858 XXXZ= -7.7597 YYYX= -7.6022 YYYZ= -5.5990 ZZZX= 9.6494 ZZZY= 0.7124 XXYY= -453.3809 XXZZ= -309.1674 YYZZ= -211.7292 XXYZ= -3.3694 YYXZ= 9.3563 ZZXY= -1.9257 N-N= 7.683709504587D+02 E-N=-2.961676280360D+03 KE= 6.055623632714D+02 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 0.014977030 0.060196625 0.035591384 2 6 -0.001282256 -0.024747593 -0.028623186 3 6 -0.068026733 -0.029796596 -0.050571262 4 6 0.050843543 -0.028519322 0.051461216 5 1 -0.016179310 -0.034192538 -0.011626132 6 1 -0.035843325 0.005002524 -0.015929894 7 1 -0.004213175 0.019819594 -0.003291723 8 1 0.004614459 -0.016866092 -0.000571783 9 6 -0.013989955 -0.022015787 0.003878835 10 1 0.016313883 0.010893543 0.015467705 11 1 -0.013305338 0.013734806 0.006863006 12 6 -0.000623709 0.015370891 -0.018184024 13 1 0.016798277 -0.008855395 0.005167855 14 1 -0.008814130 -0.005361372 0.016607096 15 6 -0.037499651 -0.105621075 -0.052092249 16 6 0.061539952 0.135759720 0.036215880 17 8 -0.044369831 0.006513690 0.092458015 18 8 -0.031154580 -0.124042852 -0.059235640 19 8 0.000020429 0.222541645 0.021045778 20 6 0.039654745 -0.048776931 0.011260835 21 1 0.076612894 -0.033509123 0.030789857 22 6 -0.097636233 -0.031532273 -0.045294086 23 1 0.091563014 0.024003911 -0.041387485 ------------------------------------------------------------------- Cartesian Forces: Max 0.222541645 RMS 0.051367230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.223292987 RMS 0.028271600 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=-2.58324969D-01 EMin= 2.57566487D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.03570211 RMS(Int)= 0.00068801 Iteration 2 RMS(Cart)= 0.00072440 RMS(Int)= 0.00023606 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00023606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97062 -0.00837 0.00000 -0.00916 -0.00909 2.96153 R2 2.63490 -0.02010 0.00000 -0.01518 -0.01513 2.61977 R3 2.02201 0.01676 0.00000 0.01218 0.01218 2.03419 R4 2.02201 0.01720 0.00000 0.01250 0.01250 2.03451 R5 2.88287 0.00703 0.00000 0.00707 0.00707 2.88995 R6 2.88582 0.00282 0.00000 0.00386 0.00389 2.88971 R7 2.90247 -0.01221 0.00000 -0.01092 -0.01095 2.89152 R8 2.02201 0.02005 0.00000 0.01457 0.01457 2.03658 R9 2.90803 0.03374 0.00000 0.02843 0.02844 2.93647 R10 2.90524 0.04907 0.00000 0.04073 0.04066 2.94589 R11 2.02201 0.01690 0.00000 0.01228 0.01228 2.03429 R12 2.02201 0.01855 0.00000 0.01348 0.01348 2.03549 R13 2.02201 0.01680 0.00000 0.01222 0.01222 2.03422 R14 2.87910 0.02160 0.00000 0.02002 0.01999 2.89909 R15 2.02201 0.01745 0.00000 0.01269 0.01269 2.03469 R16 2.02201 0.01750 0.00000 0.01272 0.01272 2.03473 R17 3.86653 -0.06490 0.00000 -0.08527 -0.08500 3.78153 R18 2.88373 -0.22329 0.00000 -0.18403 -0.18403 2.69969 R19 3.22306 -0.08566 0.00000 -0.08837 -0.08827 3.13479 R20 3.54719 -0.06430 0.00000 -0.08009 -0.08008 3.46711 R21 2.44109 -0.13215 0.00000 -0.06353 -0.06353 2.37755 R22 3.73003 -0.01551 0.00000 -0.02330 -0.02356 3.70647 R23 2.02201 0.03801 0.00000 0.02763 0.02763 2.04964 R24 2.82277 0.03526 0.00000 0.02811 0.02794 2.85071 R25 2.02201 0.00913 0.00000 0.00664 0.00664 2.02864 A1 1.95796 0.01729 0.00000 0.01579 0.01576 1.97372 A2 1.89654 0.00834 0.00000 0.01570 0.01524 1.91178 A3 1.89650 0.00538 0.00000 0.01153 0.01112 1.90762 A4 1.94159 -0.00090 0.00000 -0.00427 -0.00426 1.93732 A5 1.82251 -0.01204 0.00000 -0.01293 -0.01287 1.80965 A6 1.82349 0.00246 0.00000 0.00472 0.00472 1.82821 A7 1.90432 0.00958 0.00000 0.01493 0.01492 1.91924 A8 1.90977 -0.00584 0.00000 -0.00507 -0.00506 1.90471 A9 2.05852 0.00582 0.00000 0.00115 0.00107 2.05959 A10 1.92140 0.00715 0.00000 0.00758 0.00758 1.92898 A11 1.98077 -0.01856 0.00000 -0.02070 -0.02064 1.96013 A12 1.96139 0.01212 0.00000 0.01251 0.01246 1.97385 A13 1.91621 0.00462 0.00000 0.00612 0.00614 1.92235 A14 1.92915 -0.01002 0.00000 -0.00974 -0.00972 1.91943 A15 1.74889 0.00389 0.00000 0.00341 0.00344 1.75233 A16 1.92022 0.00273 0.00000 0.00331 0.00327 1.92349 A17 1.90900 0.00259 0.00000 0.00793 0.00760 1.91660 A18 1.90854 0.01952 0.00000 0.02599 0.02584 1.93439 A19 1.81441 0.00572 0.00000 0.00766 0.00773 1.82215 A20 2.01360 -0.00569 0.00000 -0.00767 -0.00770 2.00590 A21 1.89436 0.00222 0.00000 0.00381 0.00373 1.89809 A22 1.91229 -0.00376 0.00000 -0.00561 -0.00561 1.90668 A23 1.93867 -0.00468 0.00000 -0.00749 -0.00752 1.93116 A24 1.89020 0.00578 0.00000 0.00863 0.00871 1.89892 A25 1.87936 -0.00429 0.00000 -0.00329 -0.00338 1.87598 A26 2.01924 -0.00091 0.00000 -0.00169 -0.00171 2.01753 A27 1.81727 0.00203 0.00000 0.00184 0.00188 1.81915 A28 1.89724 0.01055 0.00000 0.01176 0.01183 1.90908 A29 1.94004 -0.00556 0.00000 -0.00627 -0.00628 1.93376 A30 1.91001 -0.00274 0.00000 -0.00336 -0.00336 1.90665 A31 2.13109 -0.00364 0.00000 -0.00439 -0.00465 2.12644 A32 1.76361 0.01929 0.00000 0.02111 0.02150 1.78511 A33 2.37647 -0.01532 0.00000 -0.01598 -0.01614 2.36033 A34 2.18995 -0.02730 0.00000 -0.02627 -0.02572 2.16422 A35 2.16049 -0.04012 0.00000 -0.03635 -0.03671 2.12378 A36 1.57144 0.07050 0.00000 0.07202 0.07224 1.64369 A37 1.55220 0.03030 0.00000 0.02995 0.03033 1.58253 A38 1.90671 0.01962 0.00000 0.01774 0.01738 1.92409 A39 2.33459 -0.00473 0.00000 -0.00944 -0.01012 2.32447 A40 1.87437 0.01803 0.00000 0.01808 0.01794 1.89231 A41 1.67705 -0.01583 0.00000 -0.01546 -0.01437 1.66268 A42 2.42129 -0.04708 0.00000 -0.04996 -0.05008 2.37121 A43 1.23822 0.01479 0.00000 0.02688 0.02754 1.26576 A44 2.43793 -0.01342 0.00000 -0.01547 -0.01495 2.42298 A45 1.92410 -0.02747 0.00000 -0.02273 -0.02239 1.90171 A46 1.27465 0.04457 0.00000 0.05591 0.05601 1.33066 A47 1.48904 0.03646 0.00000 0.03369 0.03319 1.52223 A48 2.16082 -0.03570 0.00000 -0.04331 -0.04343 2.11739 A49 2.31378 -0.01817 0.00000 -0.02093 -0.02091 2.29287 D1 3.13547 0.01236 0.00000 0.01581 0.01604 -3.13168 D2 1.08368 0.00838 0.00000 0.00769 0.00786 1.09154 D3 -1.08893 0.00642 0.00000 0.01040 0.01064 -1.07829 D4 1.03823 -0.01077 0.00000 -0.01899 -0.01903 1.01921 D5 -1.01355 -0.01475 0.00000 -0.02710 -0.02721 -1.04076 D6 3.09702 -0.01671 0.00000 -0.02440 -0.02443 3.07259 D7 0.00448 0.00324 0.00000 0.00294 0.00296 0.00745 D8 -2.09224 -0.02408 0.00000 -0.03605 -0.03611 -2.12835 D9 2.10174 0.02810 0.00000 0.04016 0.04033 2.14207 D10 0.00502 0.00077 0.00000 0.00116 0.00125 0.00628 D11 -1.22377 0.00811 0.00000 0.00871 0.00871 -1.21506 D12 2.93370 -0.00170 0.00000 -0.00291 -0.00291 2.93079 D13 0.83721 0.00081 0.00000 0.00095 0.00092 0.83814 D14 2.98218 0.01099 0.00000 0.01339 0.01348 2.99566 D15 0.85647 0.00118 0.00000 0.00178 0.00186 0.85832 D16 -1.24002 0.00368 0.00000 0.00563 0.00569 -1.23432 D17 0.79001 0.00578 0.00000 0.00607 0.00609 0.79610 D18 -1.33570 -0.00403 0.00000 -0.00555 -0.00553 -1.34124 D19 2.85100 -0.00153 0.00000 -0.00169 -0.00170 2.84930 D20 -1.59717 0.01520 0.00000 0.02272 0.02327 -1.57390 D21 2.60324 0.02072 0.00000 0.03448 0.03437 2.63762 D22 1.20703 -0.01571 0.00000 -0.01813 -0.01838 1.18865 D23 0.48326 0.01261 0.00000 0.01781 0.01836 0.50163 D24 -1.59951 0.01814 0.00000 0.02957 0.02947 -1.57004 D25 -2.99572 -0.01829 0.00000 -0.02304 -0.02328 -3.01901 D26 2.67277 0.02541 0.00000 0.03495 0.03547 2.70823 D27 0.58999 0.03093 0.00000 0.04671 0.04658 0.63657 D28 -0.80622 -0.00550 0.00000 -0.00590 -0.00618 -0.81240 D29 3.13544 -0.00171 0.00000 -0.00337 -0.00346 3.13198 D30 -1.05075 0.01536 0.00000 0.02469 0.02483 -1.02592 D31 -0.99214 -0.00369 0.00000 -0.00460 -0.00468 -0.99682 D32 1.10486 0.01339 0.00000 0.02346 0.02360 1.12846 D33 0.97694 -0.00266 0.00000 -0.00527 -0.00551 0.97144 D34 3.07394 0.01442 0.00000 0.02279 0.02278 3.09672 D35 2.87351 0.00286 0.00000 0.00380 0.00380 2.87731 D36 -1.31553 -0.00104 0.00000 -0.00217 -0.00216 -1.31769 D37 0.80865 0.00428 0.00000 0.00672 0.00672 0.81537 D38 -1.25123 0.00233 0.00000 0.00343 0.00345 -1.24779 D39 0.84291 -0.00157 0.00000 -0.00254 -0.00251 0.84040 D40 2.96709 0.00375 0.00000 0.00635 0.00637 2.97345 D41 0.77908 -0.00532 0.00000 -0.00357 -0.00350 0.77557 D42 2.87322 -0.00921 0.00000 -0.00954 -0.00946 2.86376 D43 -1.28579 -0.00390 0.00000 -0.00065 -0.00058 -1.28637 D44 1.05362 0.02104 0.00000 0.02252 0.02249 1.07611 D45 -0.82194 0.00557 0.00000 0.00696 0.00697 -0.81497 D46 -3.08895 0.01250 0.00000 0.01470 0.01468 -3.07427 D47 -1.10055 0.01043 0.00000 0.01088 0.01088 -1.08968 D48 -2.97611 -0.00503 0.00000 -0.00468 -0.00464 -2.98075 D49 1.04006 0.00190 0.00000 0.00306 0.00307 1.04313 D50 -3.12115 0.00706 0.00000 0.00593 0.00592 -3.11523 D51 1.28648 -0.00841 0.00000 -0.00963 -0.00959 1.27689 D52 -0.98053 -0.00148 0.00000 -0.00189 -0.00189 -0.98241 D53 0.29853 -0.00409 0.00000 -0.00652 -0.00647 0.29206 D54 2.49834 -0.00124 0.00000 -0.00321 -0.00319 2.49515 D55 -1.68153 -0.00124 0.00000 -0.00364 -0.00362 -1.68515 D56 -1.68586 -0.00970 0.00000 -0.01386 -0.01380 -1.69967 D57 0.51394 -0.00685 0.00000 -0.01055 -0.01053 0.50342 D58 2.61726 -0.00685 0.00000 -0.01097 -0.01095 2.60630 D59 2.49657 -0.00591 0.00000 -0.00790 -0.00785 2.48872 D60 -1.58681 -0.00307 0.00000 -0.00459 -0.00457 -1.59138 D61 0.51650 -0.00307 0.00000 -0.00502 -0.00500 0.51150 D62 2.79004 -0.01025 0.00000 -0.00913 -0.00954 2.78050 D63 -0.21034 -0.01094 0.00000 -0.01215 -0.01252 -0.22286 D64 2.89267 -0.00935 0.00000 -0.01331 -0.01332 2.87934 D65 -0.93459 -0.01421 0.00000 -0.02476 -0.02518 -0.95977 D66 0.25048 0.00637 0.00000 0.01606 0.01562 0.26611 D67 -0.07592 -0.01258 0.00000 -0.01946 -0.01931 -0.09523 D68 2.38001 -0.01745 0.00000 -0.03091 -0.03117 2.34885 D69 -2.71811 0.00314 0.00000 0.00991 0.00964 -2.70847 D70 2.30201 0.03379 0.00000 0.03865 0.03882 2.34083 D71 0.23308 -0.00626 0.00000 -0.00957 -0.00939 0.22369 D72 -2.16176 0.01514 0.00000 0.01926 0.01930 -2.14246 D73 -0.13536 0.01049 0.00000 0.01778 0.01767 -0.11770 D74 2.30183 -0.00389 0.00000 -0.00802 -0.00818 2.29365 D75 1.77704 0.01280 0.00000 0.01163 0.01192 1.78896 D76 -2.47975 0.00816 0.00000 0.01015 0.01029 -2.46946 D77 -0.04256 -0.00623 0.00000 -0.01565 -0.01555 -0.05811 D78 -0.27442 0.00188 0.00000 0.00331 0.00346 -0.27096 D79 -2.74820 0.00817 0.00000 0.01166 0.01155 -2.73665 D80 1.21266 0.03399 0.00000 0.05460 0.05463 1.26730 D81 2.37356 -0.01297 0.00000 -0.02537 -0.02482 2.34874 D82 -0.10022 -0.00669 0.00000 -0.01703 -0.01673 -0.11695 D83 -2.42254 0.01914 0.00000 0.02592 0.02635 -2.39619 D84 -2.56421 0.00857 0.00000 0.01363 0.01313 -2.55108 D85 1.24519 0.01485 0.00000 0.02198 0.02122 1.26641 D86 -1.07712 0.04068 0.00000 0.06492 0.06430 -1.01283 Item Value Threshold Converged? Maximum Force 0.223293 0.000450 NO RMS Force 0.028272 0.000300 NO Maximum Displacement 0.257550 0.001800 NO RMS Displacement 0.035677 0.001200 NO Predicted change in Energy=-1.069121D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021250 0.469721 -0.594806 2 6 0 -0.501854 0.525369 -0.214842 3 6 0 -1.548544 2.813075 -0.477014 4 6 0 -2.593574 1.724903 -0.732115 5 1 0 -2.559261 -0.086676 0.153328 6 1 0 -3.423036 1.823979 -0.053123 7 1 0 -1.985924 3.791319 -0.591904 8 1 0 -0.089667 -0.465298 -0.126618 9 6 0 -0.890882 2.682241 0.924773 10 1 0 -0.015821 3.307896 0.869596 11 1 0 -1.506542 3.004979 1.746710 12 6 0 -0.495076 1.217113 1.149043 13 1 0 0.437151 1.177042 1.686315 14 1 0 -1.252003 0.698597 1.712563 15 6 0 0.648988 0.145634 -2.533647 16 6 0 0.155233 2.719703 -3.299887 17 8 0 1.000532 1.313137 -4.120393 18 8 0 0.613179 3.890959 -3.262723 19 8 0 0.669528 -1.279748 -2.627501 20 6 0 0.166652 1.243723 -1.387623 21 1 0 1.050009 1.867706 -1.469675 22 6 0 -0.292409 2.680705 -1.390673 23 1 0 -0.052458 3.503590 -0.744368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567174 0.000000 3 C 2.393457 2.529406 0.000000 4 C 1.386323 2.466120 1.530125 0.000000 5 H 1.076447 2.177860 3.134875 2.016682 0.000000 6 H 2.022978 3.200913 2.161415 1.076500 2.106972 7 H 3.321788 3.607086 1.077712 2.158465 3.990355 8 H 2.196469 1.076616 3.605389 3.381296 2.514085 9 C 2.912405 2.470256 1.553912 2.561432 3.323480 10 H 3.771135 3.025672 2.099392 3.422887 4.301773 11 H 3.489292 3.317461 2.232385 2.994129 3.633925 12 C 2.434916 1.529293 2.510170 2.863617 2.636698 13 H 3.427470 2.218289 3.361485 3.915897 3.595208 14 H 2.442965 2.075481 3.058300 2.971459 2.181007 15 C 3.315767 2.616389 4.021707 4.031602 4.191261 16 C 4.137266 3.842443 3.298513 3.890890 5.212384 17 O 4.719352 4.258059 4.692740 4.956569 5.735529 18 O 5.075714 4.675476 3.687147 4.623747 6.128243 19 O 3.799050 3.232879 5.127927 4.823718 4.425100 20 C 2.452459 1.529166 2.496792 2.877512 3.402220 21 H 3.486028 2.405151 2.937953 3.720226 4.413681 22 C 2.917319 2.464127 1.558900 2.577327 3.896275 23 H 3.619790 3.058129 1.669300 3.101798 4.469892 6 7 8 9 10 6 H 0.000000 7 H 2.495196 0.000000 8 H 4.044445 4.683062 0.000000 9 C 2.846875 2.174737 3.413850 0.000000 10 H 3.829169 2.500198 3.903189 1.077135 0.000000 11 H 2.882205 2.513415 4.190431 1.076465 1.755944 12 C 3.222800 3.446747 2.149924 1.534132 2.163134 13 H 4.283131 4.230369 2.502307 2.146915 2.326532 14 H 3.016208 3.926084 2.467440 2.164686 3.007853 15 C 5.054821 4.899403 2.590876 4.557000 4.692966 16 C 4.914042 3.614704 4.502649 4.352415 4.214241 17 O 6.030887 5.245049 4.505730 5.559280 5.469189 18 O 5.555625 3.728074 5.413513 4.610675 4.220387 19 O 5.745400 6.075426 2.737540 5.545349 5.809120 20 C 3.873428 3.428848 2.139296 2.921454 3.064171 21 H 4.692191 3.699683 2.923281 3.188088 2.946579 22 C 3.510533 2.177036 3.396510 2.391540 2.361925 23 H 3.828800 1.960695 4.016849 2.040490 1.626198 11 12 13 14 15 11 H 0.000000 12 C 2.139330 0.000000 13 H 2.668884 1.076714 0.000000 14 H 2.320636 1.076732 1.755802 0.000000 15 C 5.580647 4.002394 4.349339 4.685065 0.000000 16 C 5.320811 4.740640 5.226997 5.584787 2.730705 17 O 6.600807 5.478414 5.835561 6.282909 2.001102 18 O 5.511134 5.276491 5.647062 6.198673 3.815795 19 O 6.498299 4.674709 4.969791 5.142207 1.428616 20 C 3.965558 2.621692 3.086537 3.452665 1.658860 21 H 4.263153 3.109380 3.288295 4.097891 2.063586 22 C 3.379711 2.938254 3.501588 3.805213 2.935848 23 H 2.927191 3.001482 3.400112 3.917066 3.869033 16 17 18 19 20 16 C 0.000000 17 O 1.834717 0.000000 18 O 1.258148 2.744231 0.000000 19 O 4.088057 3.010206 5.209884 0.000000 20 C 2.415657 2.858007 3.274636 2.856237 0.000000 21 H 2.208212 2.708561 2.738502 3.375174 1.084623 22 C 1.961378 3.315616 2.406112 4.259138 1.508530 23 H 2.681100 4.159858 2.633484 5.191125 2.359827 21 22 23 21 H 0.000000 22 C 1.571399 0.000000 23 H 2.101813 1.073511 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 -1.376550 1.103764 1.179061 2 6 0 -0.975466 1.166040 -0.334639 3 6 0 -1.443938 -1.183390 0.476905 4 6 0 -1.638326 -0.184405 1.619501 5 1 0 -2.242717 1.720273 1.347614 6 1 0 -2.639828 -0.239934 2.010351 7 1 0 -1.636897 -2.187883 0.816353 8 1 0 -0.770473 2.178449 -0.638134 9 6 0 -2.334875 -0.853691 -0.752800 10 1 0 -1.914430 -1.439461 -1.552999 11 1 0 -3.375714 -1.103689 -0.639083 12 6 0 -2.217008 0.644813 -1.059646 13 1 0 -2.229605 0.793268 -2.126002 14 1 0 -3.031682 1.191184 -0.615646 15 6 0 1.632883 1.317392 -0.196434 16 6 0 1.847649 -1.350665 0.344026 17 8 0 3.088274 -0.014950 0.136898 18 8 0 1.940330 -2.485992 -0.190182 19 8 0 1.842546 2.720443 -0.027811 20 6 0 0.310303 0.343911 -0.430816 21 1 0 0.758308 -0.243050 -1.225281 22 6 0 -0.028519 -1.103005 -0.171396 23 1 0 -0.543070 -1.829757 -0.770976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1132648 0.7264707 0.5262655 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.9770745128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.38D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.000138 -0.000630 -0.026807 Ang= -3.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.215987799 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0110 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 0.011064474 0.050155497 0.035470346 2 6 -0.001259204 -0.024513889 -0.026415061 3 6 -0.051435423 -0.021394616 -0.046017537 4 6 0.045650742 -0.024150455 0.049750808 5 1 -0.012098348 -0.030628609 -0.014390147 6 1 -0.029771194 0.005273574 -0.018551586 7 1 -0.001762982 0.014265546 -0.001762762 8 1 0.003079730 -0.011818762 0.000547256 9 6 -0.010202331 -0.018847247 -0.000123619 10 1 0.011307299 0.008335865 0.013374065 11 1 -0.010437653 0.010904947 0.003498973 12 6 -0.001748065 0.015802771 -0.015451221 13 1 0.012378205 -0.006988125 0.002926142 14 1 -0.005215861 -0.003422983 0.013665638 15 6 -0.040759234 -0.108805250 -0.051767838 16 6 0.062382052 0.104300936 0.035256581 17 8 -0.047607114 0.010261479 0.093799033 18 8 -0.029204649 -0.099308317 -0.048712188 19 8 0.004360808 0.220658004 0.021503622 20 6 0.045647531 -0.036108638 0.004739456 21 1 0.062104431 -0.035654703 0.032916827 22 6 -0.097410841 -0.034372779 -0.046363150 23 1 0.080937628 0.016055755 -0.037893636 ------------------------------------------------------------------- Cartesian Forces: Max 0.220658004 RMS 0.047667449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.221503081 RMS 0.026226165 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= -1.15D-01 DEPred=-1.07D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0436D+00 Trust test= 1.08D+00 RLast= 3.48D-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)= 0.06444701 RMS(Int)= 0.01372652 Iteration 2 RMS(Cart)= 0.01362382 RMS(Int)= 0.00140665 Iteration 3 RMS(Cart)= 0.00003158 RMS(Int)= 0.00140649 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96153 -0.00780 -0.01818 0.00000 -0.01779 2.94374 R2 2.61977 -0.01593 -0.03025 0.00000 -0.02979 2.58998 R3 2.03419 0.01188 0.02437 0.00000 0.02437 2.05856 R4 2.03451 0.01210 0.02501 0.00000 0.02501 2.05952 R5 2.88995 0.00437 0.01414 0.00000 0.01426 2.90420 R6 2.88971 -0.00086 0.00777 0.00000 0.00791 2.89762 R7 2.89152 -0.01137 -0.02190 0.00000 -0.02195 2.86957 R8 2.03658 0.01385 0.02915 0.00000 0.02915 2.06573 R9 2.93647 0.02369 0.05688 0.00000 0.05677 2.99324 R10 2.94589 0.03230 0.08131 0.00000 0.08087 3.02676 R11 2.03429 0.01172 0.02457 0.00000 0.02457 2.05886 R12 2.03549 0.01334 0.02697 0.00000 0.02697 2.06246 R13 2.03422 0.01191 0.02443 0.00000 0.02443 2.05866 R14 2.89909 0.01544 0.03999 0.00000 0.03979 2.93888 R15 2.03469 0.01244 0.02537 0.00000 0.02537 2.06007 R16 2.03473 0.01247 0.02544 0.00000 0.02544 2.06017 R17 3.78153 -0.06651 -0.16999 0.00000 -0.16811 3.61343 R18 2.69969 -0.22150 -0.36807 0.00000 -0.36807 2.33162 R19 3.13479 -0.08149 -0.17654 0.00000 -0.17585 2.95894 R20 3.46711 -0.06866 -0.16015 0.00000 -0.15989 3.30723 R21 2.37755 -0.10453 -0.12707 0.00000 -0.12707 2.25049 R22 3.70647 -0.02440 -0.04712 0.00000 -0.04887 3.65760 R23 2.04964 0.02758 0.05527 0.00000 0.05527 2.10490 R24 2.85071 0.02760 0.05588 0.00000 0.05449 2.90520 R25 2.02864 0.00758 0.01327 0.00000 0.01327 2.04191 A1 1.97372 0.01275 0.03153 0.00000 0.03124 2.00496 A2 1.91178 0.00704 0.03048 0.00000 0.02775 1.93953 A3 1.90762 0.00607 0.02224 0.00000 0.01976 1.92738 A4 1.93732 -0.00146 -0.00852 0.00000 -0.00839 1.92893 A5 1.80965 -0.00826 -0.02573 0.00000 -0.02532 1.78433 A6 1.82821 0.00161 0.00944 0.00000 0.00935 1.83756 A7 1.91924 0.00878 0.02985 0.00000 0.02975 1.94899 A8 1.90471 -0.00367 -0.01013 0.00000 -0.01003 1.89468 A9 2.05959 0.00214 0.00214 0.00000 0.00165 2.06124 A10 1.92898 0.00673 0.01516 0.00000 0.01520 1.94419 A11 1.96013 -0.01507 -0.04128 0.00000 -0.04091 1.91922 A12 1.97385 0.01056 0.02492 0.00000 0.02453 1.99837 A13 1.92235 0.00327 0.01228 0.00000 0.01237 1.93472 A14 1.91943 -0.00894 -0.01944 0.00000 -0.01927 1.90016 A15 1.75233 0.00275 0.00687 0.00000 0.00703 1.75936 A16 1.92349 0.00295 0.00654 0.00000 0.00637 1.92986 A17 1.91660 0.00234 0.01519 0.00000 0.01311 1.92971 A18 1.93439 0.01670 0.05168 0.00000 0.05069 1.98508 A19 1.82215 0.00388 0.01547 0.00000 0.01592 1.83807 A20 2.00590 -0.00515 -0.01541 0.00000 -0.01555 1.99035 A21 1.89809 0.00334 0.00746 0.00000 0.00687 1.90496 A22 1.90668 -0.00293 -0.01122 0.00000 -0.01120 1.89547 A23 1.93116 -0.00370 -0.01503 0.00000 -0.01517 1.91599 A24 1.89892 0.00427 0.01743 0.00000 0.01795 1.91686 A25 1.87598 -0.00451 -0.00677 0.00000 -0.00723 1.86875 A26 2.01753 -0.00028 -0.00342 0.00000 -0.00355 2.01399 A27 1.81915 0.00201 0.00377 0.00000 0.00397 1.82313 A28 1.90908 0.00894 0.02367 0.00000 0.02400 1.93308 A29 1.93376 -0.00432 -0.01257 0.00000 -0.01259 1.92117 A30 1.90665 -0.00259 -0.00671 0.00000 -0.00669 1.89996 A31 2.12644 -0.00460 -0.00929 0.00000 -0.01080 2.11564 A32 1.78511 0.01659 0.04301 0.00000 0.04540 1.83051 A33 2.36033 -0.01173 -0.03228 0.00000 -0.03331 2.32702 A34 2.16422 -0.02332 -0.05144 0.00000 -0.04813 2.11609 A35 2.12378 -0.03568 -0.07343 0.00000 -0.07560 2.04818 A36 1.64369 0.06547 0.14449 0.00000 0.14586 1.78955 A37 1.58253 0.02939 0.06066 0.00000 0.06315 1.64568 A38 1.92409 0.01727 0.03476 0.00000 0.03270 1.95679 A39 2.32447 -0.00744 -0.02023 0.00000 -0.02429 2.30018 A40 1.89231 0.01623 0.03587 0.00000 0.03507 1.92738 A41 1.66268 -0.01090 -0.02874 0.00000 -0.02225 1.64042 A42 2.37121 -0.04305 -0.10016 0.00000 -0.10077 2.27044 A43 1.26576 0.01422 0.05508 0.00000 0.05883 1.32459 A44 2.42298 -0.01058 -0.02990 0.00000 -0.02676 2.39622 A45 1.90171 -0.02249 -0.04478 0.00000 -0.04281 1.85890 A46 1.33066 0.03858 0.11203 0.00000 0.11253 1.44319 A47 1.52223 0.03185 0.06638 0.00000 0.06316 1.58540 A48 2.11739 -0.03148 -0.08685 0.00000 -0.08739 2.03001 A49 2.29287 -0.01741 -0.04182 0.00000 -0.04145 2.25142 D1 -3.13168 0.01124 0.03207 0.00000 0.03336 -3.09832 D2 1.09154 0.00629 0.01572 0.00000 0.01664 1.10819 D3 -1.07829 0.00710 0.02127 0.00000 0.02263 -1.05566 D4 1.01921 -0.01044 -0.03805 0.00000 -0.03827 0.98094 D5 -1.04076 -0.01539 -0.05441 0.00000 -0.05498 -1.09573 D6 3.07259 -0.01459 -0.04886 0.00000 -0.04899 3.02360 D7 0.00745 0.00320 0.00592 0.00000 0.00602 0.01346 D8 -2.12835 -0.02123 -0.07223 0.00000 -0.07251 -2.20086 D9 2.14207 0.02537 0.08066 0.00000 0.08156 2.22363 D10 0.00628 0.00094 0.00251 0.00000 0.00303 0.00930 D11 -1.21506 0.00718 0.01742 0.00000 0.01738 -1.19769 D12 2.93079 -0.00078 -0.00583 0.00000 -0.00585 2.92493 D13 0.83814 0.00120 0.00185 0.00000 0.00172 0.83986 D14 2.99566 0.00921 0.02696 0.00000 0.02737 3.02303 D15 0.85832 0.00125 0.00371 0.00000 0.00414 0.86246 D16 -1.23432 0.00323 0.01139 0.00000 0.01171 -1.22261 D17 0.79610 0.00450 0.01218 0.00000 0.01218 0.80828 D18 -1.34124 -0.00347 -0.01107 0.00000 -0.01105 -1.35229 D19 2.84930 -0.00148 -0.00340 0.00000 -0.00348 2.84582 D20 -1.57390 0.01612 0.04653 0.00000 0.04946 -1.52443 D21 2.63762 0.01919 0.06875 0.00000 0.06789 2.70551 D22 1.18865 -0.01361 -0.03676 0.00000 -0.03805 1.15061 D23 0.50163 0.01349 0.03673 0.00000 0.03975 0.54138 D24 -1.57004 0.01656 0.05895 0.00000 0.05818 -1.51186 D25 -3.01901 -0.01625 -0.04656 0.00000 -0.04776 -3.06676 D26 2.70823 0.02418 0.07094 0.00000 0.07370 2.78193 D27 0.63657 0.02725 0.09316 0.00000 0.09213 0.72869 D28 -0.81240 -0.00555 -0.01236 0.00000 -0.01381 -0.82621 D29 3.13198 -0.00092 -0.00692 0.00000 -0.00751 3.12448 D30 -1.02592 0.01519 0.04965 0.00000 0.05048 -0.97543 D31 -0.99682 -0.00255 -0.00936 0.00000 -0.00988 -1.00670 D32 1.12846 0.01355 0.04721 0.00000 0.04811 1.17657 D33 0.97144 -0.00209 -0.01101 0.00000 -0.01247 0.95896 D34 3.09672 0.01402 0.04556 0.00000 0.04552 -3.14095 D35 2.87731 0.00244 0.00759 0.00000 0.00751 2.88482 D36 -1.31769 -0.00143 -0.00433 0.00000 -0.00433 -1.32202 D37 0.81537 0.00312 0.01343 0.00000 0.01340 0.82876 D38 -1.24779 0.00280 0.00690 0.00000 0.00696 -1.24083 D39 0.84040 -0.00106 -0.00503 0.00000 -0.00488 0.83552 D40 2.97345 0.00348 0.01274 0.00000 0.01285 2.98630 D41 0.77557 -0.00470 -0.00701 0.00000 -0.00660 0.76898 D42 2.86376 -0.00857 -0.01893 0.00000 -0.01844 2.84532 D43 -1.28637 -0.00403 -0.00117 0.00000 -0.00071 -1.28708 D44 1.07611 0.02028 0.04497 0.00000 0.04452 1.12062 D45 -0.81497 0.00395 0.01394 0.00000 0.01412 -0.80084 D46 -3.07427 0.01220 0.02936 0.00000 0.02918 -3.04508 D47 -1.08968 0.01060 0.02175 0.00000 0.02152 -1.06816 D48 -2.98075 -0.00572 -0.00928 0.00000 -0.00888 -2.98963 D49 1.04313 0.00253 0.00614 0.00000 0.00618 1.04932 D50 -3.11523 0.00897 0.01184 0.00000 0.01154 -3.10369 D51 1.27689 -0.00736 -0.01919 0.00000 -0.01886 1.25803 D52 -0.98241 0.00089 -0.00377 0.00000 -0.00380 -0.98621 D53 0.29206 -0.00396 -0.01294 0.00000 -0.01265 0.27941 D54 2.49515 -0.00152 -0.00638 0.00000 -0.00628 2.48887 D55 -1.68515 -0.00167 -0.00724 0.00000 -0.00719 -1.69234 D56 -1.69967 -0.00849 -0.02761 0.00000 -0.02729 -1.72696 D57 0.50342 -0.00605 -0.02105 0.00000 -0.02092 0.48250 D58 2.60630 -0.00621 -0.02191 0.00000 -0.02182 2.58448 D59 2.48872 -0.00533 -0.01570 0.00000 -0.01540 2.47332 D60 -1.59138 -0.00289 -0.00914 0.00000 -0.00903 -1.60041 D61 0.51150 -0.00304 -0.01000 0.00000 -0.00993 0.50157 D62 2.78050 -0.00860 -0.01907 0.00000 -0.02132 2.75918 D63 -0.22286 -0.00932 -0.02504 0.00000 -0.02696 -0.24982 D64 2.87934 -0.00900 -0.02664 0.00000 -0.02664 2.85270 D65 -0.95977 -0.01541 -0.05036 0.00000 -0.05273 -1.01249 D66 0.26611 0.00553 0.03125 0.00000 0.02851 0.29461 D67 -0.09523 -0.01139 -0.03861 0.00000 -0.03760 -0.13283 D68 2.34885 -0.01781 -0.06233 0.00000 -0.06369 2.28516 D69 -2.70847 0.00313 0.01928 0.00000 0.01755 -2.69092 D70 2.34083 0.03317 0.07763 0.00000 0.07869 2.41952 D71 0.22369 -0.00717 -0.01878 0.00000 -0.01795 0.20574 D72 -2.14246 0.01297 0.03859 0.00000 0.03873 -2.10373 D73 -0.11770 0.01140 0.03534 0.00000 0.03457 -0.08312 D74 2.29365 -0.00332 -0.01636 0.00000 -0.01748 2.27617 D75 1.78896 0.00891 0.02384 0.00000 0.02563 1.81459 D76 -2.46946 0.00734 0.02059 0.00000 0.02147 -2.44799 D77 -0.05811 -0.00738 -0.03111 0.00000 -0.03059 -0.08870 D78 -0.27096 0.00228 0.00692 0.00000 0.00770 -0.26326 D79 -2.73665 0.00640 0.02310 0.00000 0.02244 -2.71421 D80 1.26730 0.03005 0.10926 0.00000 0.10946 1.37675 D81 2.34874 -0.01148 -0.04965 0.00000 -0.04641 2.30233 D82 -0.11695 -0.00736 -0.03347 0.00000 -0.03167 -0.14862 D83 -2.39619 0.01629 0.05269 0.00000 0.05535 -2.34084 D84 -2.55108 0.00987 0.02625 0.00000 0.02299 -2.52810 D85 1.26641 0.01399 0.04244 0.00000 0.03773 1.30414 D86 -1.01283 0.03764 0.12859 0.00000 0.12474 -0.88808 Item Value Threshold Converged? Maximum Force 0.221503 0.000450 NO RMS Force 0.026226 0.000300 NO Maximum Displacement 0.525034 0.001800 NO RMS Displacement 0.071144 0.001200 NO Predicted change in Energy=-2.056083D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997104 0.465046 -0.556611 2 6 0 -0.483088 0.497894 -0.191507 3 6 0 -1.557195 2.799756 -0.505942 4 6 0 -2.578577 1.695873 -0.715936 5 1 0 -2.560766 -0.132005 0.159265 6 1 0 -3.460043 1.787617 -0.082206 7 1 0 -2.003186 3.787760 -0.646959 8 1 0 -0.084099 -0.514114 -0.125037 9 6 0 -0.912249 2.672786 0.935179 10 1 0 -0.025597 3.308743 0.911213 11 1 0 -1.560551 3.010686 1.742835 12 6 0 -0.493418 1.194898 1.178145 13 1 0 0.442397 1.145104 1.735084 14 1 0 -1.267509 0.674527 1.742525 15 6 0 0.591332 0.227478 -2.511680 16 6 0 0.161804 2.754202 -3.318550 17 8 0 0.916164 1.344123 -4.029533 18 8 0 0.642153 3.837491 -3.436897 19 8 0 0.572111 -1.001912 -2.614629 20 6 0 0.199491 1.215644 -1.362017 21 1 0 1.151051 1.791015 -1.426702 22 6 0 -0.253805 2.683111 -1.429517 23 1 0 0.073655 3.523944 -0.835107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557762 0.000000 3 C 2.376332 2.559520 0.000000 4 C 1.370558 2.470071 1.518511 0.000000 5 H 1.089341 2.199218 3.169366 2.026680 0.000000 6 H 2.028409 3.246165 2.196544 1.089501 2.133532 7 H 3.323947 3.652581 1.093136 2.170674 4.040477 8 H 2.191940 1.089849 3.646482 3.384615 2.522046 9 C 2.876884 2.486716 1.583953 2.541100 3.344623 10 H 3.758718 3.053876 2.147834 3.430258 4.339499 11 H 3.458080 3.349139 2.258651 2.968276 3.658502 12 C 2.408970 1.536838 2.557996 2.861190 2.659458 13 H 3.415481 2.233194 3.429058 3.929011 3.623975 14 H 2.421202 2.094516 3.107430 2.967503 2.197662 15 C 3.252497 2.571129 3.905863 3.928003 4.147155 16 C 4.186815 3.909630 3.296634 3.924710 5.276152 17 O 4.617476 4.171864 4.544454 4.828754 5.640392 18 O 5.160921 4.790786 3.808481 4.728981 6.240831 19 O 3.603924 3.038813 4.840783 4.561788 4.273891 20 C 2.457053 1.533353 2.515595 2.892352 3.427751 21 H 3.525072 2.422453 3.033143 3.797942 4.471116 22 C 2.953111 2.521985 1.601694 2.624576 3.971294 23 H 3.704384 3.143431 1.814517 3.223411 4.614641 6 7 8 9 10 6 H 0.000000 7 H 2.538100 0.000000 8 H 4.086171 4.739347 0.000000 9 C 2.882681 2.221817 3.459222 0.000000 10 H 3.885373 2.562853 3.961246 1.091406 0.000000 11 H 2.904262 2.551644 4.253595 1.089395 1.771021 12 C 3.277295 3.511885 2.187818 1.555186 2.181387 13 H 4.352516 4.317249 2.547597 2.192881 2.362015 14 H 3.061995 3.992878 2.510202 2.184275 3.028616 15 C 4.974939 4.783756 2.588866 4.485657 4.646611 16 C 4.952372 3.590657 4.576120 4.387986 4.270074 17 O 5.910098 5.092717 4.438317 5.454979 5.399780 18 O 5.681897 3.845003 5.516550 4.784114 4.430748 19 O 5.518415 5.783151 2.620425 5.320513 5.600943 20 C 3.918834 3.461051 2.145368 2.938764 3.098274 21 H 4.803110 3.813686 2.921223 3.257792 3.025533 22 C 3.591256 2.212008 3.457269 2.454677 2.433621 23 H 4.008580 2.101967 4.103047 2.197814 1.762327 11 12 13 14 15 11 H 0.000000 12 C 2.180535 0.000000 13 H 2.737199 1.090142 0.000000 14 H 2.354467 1.090196 1.773492 0.000000 15 C 5.520666 3.965778 4.347324 4.664054 0.000000 16 C 5.352561 4.804270 5.311040 5.655304 2.686981 17 O 6.498599 5.397138 5.787476 6.207531 1.912142 18 O 5.689037 5.437963 5.834230 6.362198 3.727037 19 O 6.295767 4.510705 4.852474 5.017912 1.233843 20 C 3.995001 2.633055 3.107412 3.476072 1.565803 21 H 4.345843 3.137652 3.303980 4.140046 1.983711 22 C 3.446550 3.011992 3.586762 3.888940 2.813444 23 H 3.095133 3.130369 3.521468 4.069654 3.734377 16 17 18 19 20 16 C 0.000000 17 O 1.750108 0.000000 18 O 1.190906 2.577438 0.000000 19 O 3.843469 2.761196 4.909262 0.000000 20 C 2.489297 2.765098 3.372708 2.573993 0.000000 21 H 2.342099 2.651342 2.913405 3.089787 1.113868 22 C 1.935518 3.149889 2.482924 3.958032 1.537365 23 H 2.601492 3.958005 2.681569 4.888612 2.371016 21 22 23 21 H 0.000000 22 C 1.664171 0.000000 23 H 2.124573 1.080534 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 -1.478209 0.997455 1.152821 2 6 0 -1.089191 1.123363 -0.350321 3 6 0 -1.301674 -1.280973 0.501242 4 6 0 -1.602954 -0.288459 1.610305 5 1 0 -2.378683 1.568985 1.374552 6 1 0 -2.575860 -0.435534 2.078103 7 1 0 -1.380468 -2.311804 0.856383 8 1 0 -0.966814 2.170419 -0.626851 9 6 0 -2.271771 -1.031692 -0.725819 10 1 0 -1.830168 -1.581605 -1.558735 11 1 0 -3.287161 -1.394097 -0.569528 12 6 0 -2.298808 0.488215 -1.054084 13 1 0 -2.351240 0.650045 -2.130871 14 1 0 -3.163897 0.957092 -0.584719 15 6 0 1.462027 1.393617 -0.180148 16 6 0 1.988434 -1.194797 0.312678 17 8 0 2.961571 0.248179 0.129088 18 8 0 2.325324 -2.232030 -0.165766 19 8 0 1.536172 2.610122 0.012171 20 6 0 0.269248 0.423398 -0.476277 21 1 0 0.776906 -0.061888 -1.340847 22 6 0 0.125129 -1.081827 -0.198755 23 1 0 -0.240539 -1.861596 -0.851289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1863368 0.7281316 0.5424781 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.3766258595 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.52D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998972 -0.001382 -0.001162 -0.045290 Ang= -5.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.402912312 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0108 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 0.003968349 0.028789318 0.034967399 2 6 -0.001496423 -0.023877689 -0.023173104 3 6 -0.023003826 -0.003160685 -0.037034500 4 6 0.034050637 -0.016031372 0.044848060 5 1 -0.004397035 -0.023442746 -0.018847749 6 1 -0.018041233 0.006109714 -0.022656162 7 1 0.002203631 0.003872408 0.001719451 8 1 0.000522321 -0.002542434 0.002892405 9 6 -0.002563741 -0.012217967 -0.005502379 10 1 0.002099447 0.003392991 0.009371005 11 1 -0.004806018 0.005318497 -0.002467426 12 6 -0.004168200 0.016134471 -0.010464690 13 1 0.004179721 -0.003332008 -0.001509282 14 1 0.001594409 0.000185655 0.008054960 15 6 -0.044753758 -0.019771081 -0.048078338 16 6 0.047875638 0.005722144 0.040371011 17 8 -0.051482749 0.018181760 0.091050426 18 8 -0.010155262 -0.016978768 -0.036794648 19 8 0.013287807 0.102525317 0.010591004 20 6 0.053358226 0.004176881 -0.000080573 21 1 0.035401992 -0.038057616 0.035262758 22 6 -0.093296111 -0.038178833 -0.042190611 23 1 0.059622179 0.003182042 -0.030329016 ------------------------------------------------------------------- Cartesian Forces: Max 0.102525317 RMS 0.031137640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103248503 RMS 0.016407426 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 --- 0.00254 0.00347 0.00555 0.00720 0.01164 Eigenvalues --- 0.01648 0.01954 0.02073 0.02371 0.02803 Eigenvalues --- 0.02966 0.03507 0.03733 0.03903 0.04033 Eigenvalues --- 0.04470 0.04710 0.04983 0.05243 0.05540 Eigenvalues --- 0.05628 0.05825 0.07097 0.07277 0.07541 Eigenvalues --- 0.07623 0.07842 0.07979 0.08663 0.09292 Eigenvalues --- 0.09445 0.10168 0.11006 0.11898 0.11986 Eigenvalues --- 0.12916 0.17074 0.18177 0.18757 0.18855 Eigenvalues --- 0.23171 0.24611 0.24946 0.25490 0.26112 Eigenvalues --- 0.26886 0.27266 0.28911 0.29448 0.30245 Eigenvalues --- 0.34536 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37775 0.42520 0.70846 RFO step: Lambda=-6.79677545D-02 EMin= 2.54185253D-03 Quartic linear search produced a step of 0.73820. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.07967676 RMS(Int)= 0.02175413 Iteration 2 RMS(Cart)= 0.02452970 RMS(Int)= 0.00315150 Iteration 3 RMS(Cart)= 0.00033861 RMS(Int)= 0.00313958 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00313958 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00313958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94374 -0.00671 -0.01313 -0.01380 -0.02679 2.91696 R2 2.58998 -0.00698 -0.02199 0.00293 -0.01887 2.57111 R3 2.05856 0.00274 0.01799 -0.01213 0.00585 2.06441 R4 2.05952 0.00273 0.01846 -0.01261 0.00585 2.06536 R5 2.90420 0.00035 0.01052 -0.00498 0.00627 2.91047 R6 2.89762 -0.00654 0.00584 -0.02190 -0.01567 2.88195 R7 2.86957 -0.00866 -0.01620 -0.00901 -0.02520 2.84437 R8 2.06573 0.00238 0.02152 -0.01719 0.00433 2.07006 R9 2.99324 0.00636 0.04191 -0.03362 0.00817 3.00141 R10 3.02676 0.00347 0.05970 -0.07191 -0.01324 3.01352 R11 2.05886 0.00193 0.01814 -0.01480 0.00333 2.06219 R12 2.06246 0.00347 0.01991 -0.01214 0.00777 2.07023 R13 2.05866 0.00268 0.01804 -0.01238 0.00565 2.06431 R14 2.93888 0.00474 0.02937 -0.01513 0.01494 2.95382 R15 2.06007 0.00297 0.01873 -0.01231 0.00642 2.06649 R16 2.06017 0.00295 0.01878 -0.01243 0.00635 2.06652 R17 3.61343 -0.06547 -0.12410 -0.24567 -0.36514 3.24828 R18 2.33162 -0.10325 -0.27171 0.03211 -0.23960 2.09203 R19 2.95894 -0.05460 -0.12981 -0.06265 -0.19189 2.76705 R20 3.30723 -0.07305 -0.11803 -0.26863 -0.38385 2.92337 R21 2.25049 -0.01588 -0.09380 0.06000 -0.03380 2.21668 R22 3.65760 -0.03766 -0.03607 -0.23758 -0.27686 3.38074 R23 2.10490 0.00854 0.04080 -0.02020 0.02060 2.12551 R24 2.90520 0.01083 0.04022 -0.02355 0.01093 2.91613 R25 2.04191 0.00386 0.00980 0.00024 0.01003 2.05195 A1 2.00496 0.00413 0.02306 -0.01420 0.00867 2.01363 A2 1.93953 0.00544 0.02049 0.01521 0.03166 1.97119 A3 1.92738 0.00761 0.01459 0.03951 0.05063 1.97801 A4 1.92893 -0.00276 -0.00619 -0.00260 -0.00930 1.91963 A5 1.78433 -0.00174 -0.01869 0.01840 -0.00008 1.78425 A6 1.83756 0.00069 0.00690 -0.00076 0.00630 1.84385 A7 1.94899 0.00746 0.02196 0.01236 0.03478 1.98377 A8 1.89468 0.00016 -0.00741 0.01415 0.00746 1.90214 A9 2.06124 -0.00454 0.00122 -0.04130 -0.04124 2.02000 A10 1.94419 0.00539 0.01122 0.02052 0.03113 1.97532 A11 1.91922 -0.00819 -0.03020 0.00925 -0.02011 1.89912 A12 1.99837 0.00678 0.01811 -0.00686 0.01078 2.00916 A13 1.93472 0.00114 0.00913 -0.01079 -0.00103 1.93369 A14 1.90016 -0.00577 -0.01422 0.00078 -0.01282 1.88734 A15 1.75936 0.00002 0.00519 -0.01715 -0.01324 1.74612 A16 1.92986 0.00341 0.00470 0.01777 0.02224 1.95210 A17 1.92971 0.00248 0.00967 0.02519 0.03111 1.96082 A18 1.98508 0.01090 0.03742 0.00660 0.04083 2.02591 A19 1.83807 0.00098 0.01175 -0.00979 0.00244 1.84051 A20 1.99035 -0.00388 -0.01148 -0.00667 -0.01817 1.97218 A21 1.90496 0.00437 0.00507 0.01076 0.01475 1.91970 A22 1.89547 -0.00159 -0.00827 0.00156 -0.00687 1.88860 A23 1.91599 -0.00199 -0.01120 0.00891 -0.00251 1.91348 A24 1.91686 0.00195 0.01325 -0.00430 0.00984 1.92671 A25 1.86875 -0.00369 -0.00533 0.00118 -0.00457 1.86418 A26 2.01399 0.00056 -0.00262 -0.00037 -0.00308 2.01090 A27 1.82313 0.00159 0.00293 0.00784 0.01103 1.83416 A28 1.93308 0.00528 0.01772 -0.00745 0.01046 1.94354 A29 1.92117 -0.00206 -0.00929 0.00371 -0.00548 1.91569 A30 1.89996 -0.00208 -0.00494 -0.00371 -0.00866 1.89130 A31 2.11564 -0.00663 -0.00797 -0.01529 -0.02527 2.09037 A32 1.83051 0.00711 0.03351 -0.01882 0.01740 1.84791 A33 2.32702 -0.00025 -0.02459 0.03670 0.01091 2.33793 A34 2.11609 -0.01333 -0.03553 0.02150 -0.01820 2.09789 A35 2.04818 -0.02378 -0.05581 -0.00376 -0.06609 1.98209 A36 1.78955 0.04952 0.10767 0.10006 0.20813 1.99768 A37 1.64568 0.02789 0.04662 0.07250 0.12690 1.77258 A38 1.95679 0.01150 0.02414 0.03049 0.05084 2.00763 A39 2.30018 -0.01149 -0.01793 -0.07116 -0.09745 2.20273 A40 1.92738 0.01208 0.02589 0.01407 0.03886 1.96624 A41 1.64042 -0.00165 -0.01643 0.03944 0.03935 1.67977 A42 2.27044 -0.03309 -0.07438 -0.08109 -0.15860 2.11184 A43 1.32459 0.01357 0.04343 0.04560 0.10170 1.42629 A44 2.39622 -0.00584 -0.01975 -0.00053 -0.01522 2.38100 A45 1.85890 -0.01200 -0.03160 0.00937 -0.01920 1.83970 A46 1.44319 0.02641 0.08307 0.01855 0.10198 1.54517 A47 1.58540 0.02115 0.04663 0.03270 0.07256 1.65795 A48 2.03001 -0.02251 -0.06451 -0.02443 -0.08962 1.94039 A49 2.25142 -0.01445 -0.03060 -0.05214 -0.08157 2.16984 D1 -3.09832 0.00857 0.02462 0.00587 0.03175 -3.06657 D2 1.10819 0.00211 0.01229 -0.01737 -0.00431 1.10387 D3 -1.05566 0.00776 0.01671 0.02081 0.03939 -1.01627 D4 0.98094 -0.00995 -0.02825 -0.04982 -0.07840 0.90254 D5 -1.09573 -0.01640 -0.04058 -0.07307 -0.11447 -1.21020 D6 3.02360 -0.01075 -0.03617 -0.03488 -0.07076 2.95284 D7 0.01346 0.00247 0.00444 -0.00019 0.00396 0.01743 D8 -2.20086 -0.01617 -0.05353 -0.04105 -0.09597 -2.29683 D9 2.22363 0.01977 0.06020 0.04289 0.10470 2.32832 D10 0.00930 0.00112 0.00223 0.00204 0.00476 0.01406 D11 -1.19769 0.00479 0.01283 0.00751 0.02004 -1.17765 D12 2.92493 0.00040 -0.00432 0.01655 0.01208 2.93701 D13 0.83986 0.00156 0.00127 0.01596 0.01698 0.85684 D14 3.02303 0.00558 0.02020 -0.00555 0.01469 3.03772 D15 0.86246 0.00119 0.00306 0.00349 0.00673 0.86919 D16 -1.22261 0.00235 0.00865 0.00290 0.01163 -1.21098 D17 0.80828 0.00223 0.00899 -0.00087 0.00823 0.81650 D18 -1.35229 -0.00217 -0.00816 0.00818 0.00027 -1.35202 D19 2.84582 -0.00100 -0.00257 0.00758 0.00517 2.85099 D20 -1.52443 0.01703 0.03651 0.07177 0.11438 -1.41005 D21 2.70551 0.01631 0.05012 0.03617 0.08407 2.78958 D22 1.15061 -0.00915 -0.02809 -0.01412 -0.04426 1.10634 D23 0.54138 0.01426 0.02935 0.07530 0.11059 0.65198 D24 -1.51186 0.01354 0.04295 0.03970 0.08028 -1.43158 D25 -3.06676 -0.01191 -0.03525 -0.01059 -0.04805 -3.11481 D26 2.78193 0.02112 0.05440 0.07107 0.13145 2.91338 D27 0.72869 0.02040 0.06801 0.03547 0.10113 0.82983 D28 -0.82621 -0.00506 -0.01020 -0.01483 -0.02720 -0.85341 D29 3.12448 0.00022 -0.00554 0.01055 0.00365 3.12813 D30 -0.97543 0.01462 0.03727 0.06349 0.10173 -0.87371 D31 -1.00670 -0.00039 -0.00730 0.01751 0.00934 -0.99736 D32 1.17657 0.01402 0.03551 0.07045 0.10741 1.28398 D33 0.95896 -0.00170 -0.00921 -0.00186 -0.01383 0.94513 D34 -3.14095 0.01271 0.03360 0.05107 0.08424 -3.05670 D35 2.88482 0.00137 0.00554 -0.01053 -0.00503 2.87979 D36 -1.32202 -0.00211 -0.00320 -0.01882 -0.02183 -1.34385 D37 0.82876 0.00102 0.00989 -0.02097 -0.01081 0.81795 D38 -1.24083 0.00330 0.00514 0.01462 0.01973 -1.22110 D39 0.83552 -0.00018 -0.00360 0.00632 0.00293 0.83845 D40 2.98630 0.00294 0.00948 0.00418 0.01395 3.00025 D41 0.76898 -0.00282 -0.00487 0.00255 -0.00185 0.76713 D42 2.84532 -0.00630 -0.01361 -0.00574 -0.01865 2.82667 D43 -1.28708 -0.00318 -0.00052 -0.00789 -0.00763 -1.29471 D44 1.12062 0.01710 0.03286 0.06307 0.09332 1.21395 D45 -0.80084 0.00178 0.01043 -0.00191 0.00991 -0.79093 D46 -3.04508 0.01045 0.02154 0.04678 0.06707 -2.97801 D47 -1.06816 0.00954 0.01588 0.04033 0.05405 -1.01411 D48 -2.98963 -0.00578 -0.00655 -0.02466 -0.02936 -3.01899 D49 1.04932 0.00289 0.00456 0.02404 0.02780 1.07712 D50 -3.10369 0.01047 0.00852 0.06036 0.06610 -3.03759 D51 1.25803 -0.00485 -0.01392 -0.00463 -0.01732 1.24072 D52 -0.98621 0.00382 -0.00280 0.04407 0.03985 -0.94636 D53 0.27941 -0.00361 -0.00934 -0.00197 -0.01105 0.26836 D54 2.48887 -0.00198 -0.00464 -0.00656 -0.01120 2.47766 D55 -1.69234 -0.00252 -0.00530 -0.01359 -0.01889 -1.71123 D56 -1.72696 -0.00612 -0.02015 -0.00116 -0.02089 -1.74785 D57 0.48250 -0.00450 -0.01544 -0.00574 -0.02104 0.46146 D58 2.58448 -0.00503 -0.01611 -0.01277 -0.02873 2.55575 D59 2.47332 -0.00415 -0.01137 -0.00592 -0.01694 2.45638 D60 -1.60041 -0.00253 -0.00667 -0.01050 -0.01709 -1.61750 D61 0.50157 -0.00306 -0.00733 -0.01753 -0.02478 0.47679 D62 2.75918 -0.00422 -0.01574 0.02891 0.00852 2.76770 D63 -0.24982 -0.00583 -0.01990 0.00858 -0.01450 -0.26432 D64 2.85270 -0.00817 -0.01967 -0.03427 -0.05420 2.79850 D65 -1.01249 -0.01680 -0.03892 -0.07643 -0.11628 -1.12878 D66 0.29461 0.00479 0.02104 0.02980 0.04396 0.33857 D67 -0.13283 -0.00948 -0.02776 -0.05136 -0.07802 -0.21085 D68 2.28516 -0.01811 -0.04701 -0.09351 -0.14010 2.14506 D69 -2.69092 0.00348 0.01295 0.01272 0.02014 -2.67078 D70 2.41952 0.03008 0.05809 0.12962 0.18278 2.60231 D71 0.20574 -0.00755 -0.01325 -0.05047 -0.06333 0.14242 D72 -2.10373 0.00901 0.02859 0.02381 0.05382 -2.04991 D73 -0.08312 0.01261 0.02552 0.07780 0.10317 0.02005 D74 2.27617 -0.00168 -0.01291 0.02443 0.01027 2.28644 D75 1.81459 0.00007 0.01892 -0.09975 -0.08155 1.73304 D76 -2.44799 0.00367 0.01585 -0.04575 -0.03220 -2.48019 D77 -0.08870 -0.01062 -0.02258 -0.09913 -0.12510 -0.21380 D78 -0.26326 0.00269 0.00568 0.01438 0.02079 -0.24247 D79 -2.71421 0.00354 0.01657 -0.00440 0.00887 -2.70533 D80 1.37675 0.02283 0.08080 0.02852 0.10818 1.48493 D81 2.30233 -0.00995 -0.03426 -0.04401 -0.07024 2.23209 D82 -0.14862 -0.00909 -0.02338 -0.06279 -0.08216 -0.23078 D83 -2.34084 0.01020 0.04086 -0.02987 0.01715 -2.32370 D84 -2.52810 0.01141 0.01697 0.07801 0.08859 -2.43951 D85 1.30414 0.01227 0.02785 0.05923 0.07667 1.38081 D86 -0.88808 0.03155 0.09208 0.09214 0.17597 -0.71211 Item Value Threshold Converged? Maximum Force 0.103249 0.000450 NO RMS Force 0.016407 0.000300 NO Maximum Displacement 0.501283 0.001800 NO RMS Displacement 0.092029 0.001200 NO Predicted change in Energy=-1.583328D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966860 0.432775 -0.528632 2 6 0 -0.467984 0.458539 -0.160709 3 6 0 -1.546299 2.770037 -0.563375 4 6 0 -2.539113 1.650851 -0.728585 5 1 0 -2.553885 -0.219473 0.122058 6 1 0 -3.480414 1.760886 -0.187566 7 1 0 -1.981447 3.760915 -0.732986 8 1 0 -0.081735 -0.561797 -0.095522 9 6 0 -0.905587 2.676361 0.886913 10 1 0 -0.019382 3.319700 0.856635 11 1 0 -1.569460 3.046506 1.671499 12 6 0 -0.475640 1.203845 1.187079 13 1 0 0.464856 1.169232 1.743944 14 1 0 -1.247017 0.707516 1.782478 15 6 0 0.490785 0.351698 -2.490671 16 6 0 0.169194 2.762489 -3.196632 17 8 0 0.730747 1.449470 -3.791438 18 8 0 0.615357 3.796784 -3.523962 19 8 0 0.452982 -0.736645 -2.689782 20 6 0 0.225769 1.179035 -1.311970 21 1 0 1.237852 1.668418 -1.275953 22 6 0 -0.231342 2.645780 -1.456947 23 1 0 0.191593 3.476746 -0.900459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543587 0.000000 3 C 2.375052 2.582232 0.000000 4 C 1.360574 2.456352 1.505175 0.000000 5 H 1.092439 2.211480 3.228346 2.054732 0.000000 6 H 2.042315 3.282006 2.213690 1.091264 2.208199 7 H 3.334440 3.677466 1.095427 2.182517 4.111237 8 H 2.174960 1.092942 3.669461 3.366791 2.505205 9 C 2.857227 2.491534 1.588276 2.515932 3.418735 10 H 3.747796 3.069605 2.156394 3.412774 4.414641 11 H 3.439490 3.356756 2.252030 2.940831 3.746529 12 C 2.400406 1.540153 2.581347 2.850877 2.734814 13 H 3.408844 2.236734 3.454134 3.920355 3.697542 14 H 2.436162 2.108283 3.137927 2.977386 2.307425 15 C 3.145821 2.521780 3.703045 3.738051 4.052481 16 C 4.136245 3.864066 3.142771 3.829089 5.226945 17 O 4.353925 3.949821 4.165240 4.484820 5.374908 18 O 5.191956 4.860964 3.806841 4.729677 6.282346 19 O 3.448732 2.944971 4.562405 4.301053 4.149116 20 C 2.445024 1.525060 2.496378 2.864876 3.426184 21 H 3.515037 2.370116 3.077795 3.816462 4.460475 22 C 2.961619 2.553479 1.594685 2.616524 4.012124 23 H 3.750058 3.176766 1.906129 3.289405 4.716484 6 7 8 9 10 6 H 0.000000 7 H 2.558222 0.000000 8 H 4.117565 4.764567 0.000000 9 C 2.936382 2.226612 3.482754 0.000000 10 H 3.936878 2.563448 3.997062 1.095518 0.000000 11 H 2.959847 2.541980 4.284336 1.092387 1.772394 12 C 3.350912 3.534502 2.217593 1.563092 2.189567 13 H 4.432375 4.340092 2.584349 2.209990 2.376198 14 H 3.158912 4.023703 2.548710 2.189740 3.031134 15 C 4.802138 4.563348 2.626593 4.331511 4.502639 16 C 4.835011 3.419308 4.553100 4.223495 4.095732 17 O 5.551464 4.696052 4.285454 5.105861 5.066067 18 O 5.661427 3.812378 5.589039 4.798378 4.451981 19 O 5.288700 5.475723 2.654558 5.127091 5.408709 20 C 3.916456 3.445741 2.145879 2.890854 3.057023 21 H 4.843054 3.877788 2.847558 3.207533 2.975785 22 C 3.598727 2.197842 3.487751 2.439102 2.419040 23 H 4.115341 2.197931 4.127040 2.244797 1.776669 11 12 13 14 15 11 H 0.000000 12 C 2.196930 0.000000 13 H 2.769087 1.093540 0.000000 14 H 2.363717 1.093556 1.773464 0.000000 15 C 5.369381 3.896918 4.312888 4.626701 0.000000 16 C 5.177092 4.697031 5.199536 5.569569 2.532531 17 O 6.138824 5.128482 5.548846 5.960753 1.718918 18 O 5.685874 5.487031 5.888762 6.416409 3.598864 19 O 6.117456 4.433722 4.826017 4.997670 1.107052 20 C 3.951124 2.595734 3.065269 3.459340 1.464259 21 H 4.297395 3.036183 3.156975 4.056095 1.940979 22 C 3.426122 3.021544 3.593131 3.909262 2.617798 23 H 3.146646 3.157386 3.520250 4.115383 3.519121 16 17 18 19 20 16 C 0.000000 17 O 1.546982 0.000000 18 O 1.173018 2.365320 0.000000 19 O 3.547022 2.463716 4.612396 0.000000 20 C 2.462210 2.544779 3.449246 2.370616 0.000000 21 H 2.455204 2.575414 3.157687 2.898148 1.124769 22 C 1.789009 2.794034 2.512819 3.664558 1.543150 23 H 2.404803 3.571875 2.676709 4.585048 2.334520 21 22 23 21 H 0.000000 22 C 1.773845 0.000000 23 H 2.122664 1.085844 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 -1.525912 0.966178 1.110552 2 6 0 -1.178178 1.098170 -0.387553 3 6 0 -1.126183 -1.307047 0.550609 4 6 0 -1.511211 -0.302094 1.602927 5 1 0 -2.418985 1.529082 1.391591 6 1 0 -2.407120 -0.532906 2.181660 7 1 0 -1.094395 -2.335145 0.927392 8 1 0 -1.141247 2.153086 -0.670945 9 6 0 -2.136543 -1.184422 -0.668717 10 1 0 -1.662018 -1.723003 -1.496314 11 1 0 -3.104624 -1.649545 -0.469244 12 6 0 -2.323950 0.317662 -1.058437 13 1 0 -2.399853 0.441394 -2.142300 14 1 0 -3.238611 0.706612 -0.602391 15 6 0 1.318205 1.380038 -0.168473 16 6 0 1.987710 -1.029956 0.228268 17 8 0 2.668330 0.354635 0.115061 18 8 0 2.559088 -1.997594 -0.108151 19 8 0 1.394689 2.462600 0.050101 20 6 0 0.213657 0.494090 -0.541469 21 1 0 0.673862 0.120624 -1.497419 22 6 0 0.250281 -1.009847 -0.197748 23 1 0 0.008866 -1.803959 -0.897863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2788462 0.7634078 0.5811957 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.3953629289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.48D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 0.006696 -0.002423 -0.031700 Ang= 3.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.548930114 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0093 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 -0.000719581 0.018098671 0.030810534 2 6 -0.003688479 -0.019631649 -0.020972413 3 6 -0.007309649 0.006779514 -0.029277150 4 6 0.020654302 -0.013506667 0.038119284 5 1 -0.001661083 -0.016651662 -0.018330251 6 1 -0.012028947 0.005429053 -0.022053063 7 1 -0.000276491 0.000614162 0.003034304 8 1 0.001632314 -0.000001154 0.005026118 9 6 -0.001199861 -0.007928160 -0.001914025 10 1 -0.001030786 0.001660726 0.008625765 11 1 -0.002926289 0.002307170 -0.002460806 12 6 -0.006665680 0.013611232 -0.007883288 13 1 0.002530139 -0.001681435 -0.002704746 14 1 0.002874650 0.000880870 0.005896391 15 6 -0.028443938 0.200608090 -0.027471870 16 6 0.035126587 -0.056010846 0.048482130 17 8 -0.046278720 0.023529077 0.075851491 18 8 -0.003083629 0.032422423 -0.031837271 19 8 0.007326796 -0.168765969 -0.031294592 20 6 0.053831064 0.043993212 0.023923380 21 1 0.014921417 -0.036869648 0.029064428 22 6 -0.064907591 -0.024231000 -0.048694019 23 1 0.041323454 -0.004656011 -0.023940332 ------------------------------------------------------------------- Cartesian Forces: Max 0.200608090 RMS 0.040439679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171292992 RMS 0.017613316 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= -1.46D-01 DEPred=-1.58D-01 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 8.4853D-01 2.9728D+00 Trust test= 9.22D-01 RLast= 9.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00321 0.00554 0.00727 0.01168 Eigenvalues --- 0.01594 0.01681 0.01968 0.02092 0.02588 Eigenvalues --- 0.02679 0.03251 0.03709 0.03850 0.04105 Eigenvalues --- 0.04298 0.04795 0.04865 0.05135 0.05546 Eigenvalues --- 0.05619 0.05860 0.06568 0.07222 0.07427 Eigenvalues --- 0.07669 0.07940 0.08169 0.08443 0.09110 Eigenvalues --- 0.09955 0.10096 0.10775 0.12143 0.12263 Eigenvalues --- 0.13117 0.17138 0.18481 0.18649 0.19994 Eigenvalues --- 0.23051 0.24745 0.24877 0.25594 0.25802 Eigenvalues --- 0.26818 0.27200 0.29289 0.29452 0.30104 Eigenvalues --- 0.37182 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37336 Eigenvalues --- 0.42488 0.66437 1.11353 RFO step: Lambda=-1.27953333D-01 EMin= 2.47028150D-03 Quartic linear search produced a step of 0.42564. Iteration 1 RMS(Cart)= 0.07525313 RMS(Int)= 0.02012801 Iteration 2 RMS(Cart)= 0.02404757 RMS(Int)= 0.00371164 Iteration 3 RMS(Cart)= 0.00036944 RMS(Int)= 0.00369731 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00369731 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00369731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91696 -0.00289 -0.01140 -0.01133 -0.02293 2.89403 R2 2.57111 -0.00428 -0.00803 -0.01285 -0.02080 2.55031 R3 2.06441 -0.00008 0.00249 0.00366 0.00615 2.07056 R4 2.06536 0.00088 0.00249 0.00541 0.00790 2.07326 R5 2.91047 0.00155 0.00267 0.00808 0.01171 2.92217 R6 2.88195 -0.00340 -0.00667 -0.00189 -0.00787 2.87408 R7 2.84437 -0.00255 -0.01073 -0.00863 -0.01910 2.82527 R8 2.07006 0.00020 0.00184 0.00487 0.00672 2.07677 R9 3.00141 0.00571 0.00348 0.02007 0.02305 3.02445 R10 3.01352 0.00148 -0.00564 0.01369 0.00701 3.02052 R11 2.06219 -0.00001 0.00142 0.00385 0.00526 2.06746 R12 2.07023 -0.00010 0.00331 0.00407 0.00738 2.07761 R13 2.06431 0.00079 0.00241 0.00523 0.00764 2.07195 R14 2.95382 0.00271 0.00636 0.01422 0.02115 2.97497 R15 2.06649 0.00085 0.00273 0.00549 0.00822 2.07471 R16 2.06652 0.00078 0.00270 0.00538 0.00808 2.07460 R17 3.24828 -0.05048 -0.15542 -0.19120 -0.34091 2.90738 R18 2.09203 0.17129 -0.10198 0.26677 0.16479 2.25681 R19 2.76705 0.00023 -0.08168 -0.02761 -0.10882 2.65823 R20 2.92337 -0.06346 -0.16338 -0.21668 -0.37534 2.54804 R21 2.21668 0.03630 -0.01439 0.01638 0.00199 2.21868 R22 3.38074 -0.04518 -0.11784 -0.15474 -0.27558 3.10515 R23 2.12551 -0.00169 0.00877 0.00554 0.01430 2.13981 R24 2.91613 0.00290 0.00465 0.01139 0.00826 2.92439 R25 2.05195 0.00026 0.00427 0.00272 0.00699 2.05894 A1 2.01363 0.00193 0.00369 0.01013 0.01317 2.02680 A2 1.97119 0.00456 0.01348 0.02795 0.03671 2.00790 A3 1.97801 0.00545 0.02155 0.02450 0.04167 2.01968 A4 1.91963 -0.00215 -0.00396 -0.01055 -0.01504 1.90459 A5 1.78425 -0.00135 -0.00003 -0.01339 -0.01335 1.77090 A6 1.84385 0.00022 0.00268 0.00584 0.00877 1.85262 A7 1.98377 0.00554 0.01480 0.02767 0.04295 2.02672 A8 1.90214 0.00093 0.00318 0.00025 0.00422 1.90636 A9 2.02000 -0.00382 -0.01755 -0.01275 -0.03144 1.98856 A10 1.97532 0.00294 0.01325 0.00822 0.02051 1.99583 A11 1.89912 -0.00598 -0.00856 -0.02826 -0.03569 1.86343 A12 2.00916 0.00299 0.00459 0.00953 0.01363 2.02279 A13 1.93369 0.00089 -0.00044 0.00794 0.00827 1.94196 A14 1.88734 -0.00256 -0.00546 -0.00769 -0.01226 1.87507 A15 1.74612 0.00151 -0.00564 0.01067 0.00350 1.74962 A16 1.95210 0.00267 0.00947 0.00955 0.01887 1.97097 A17 1.96082 0.00262 0.01324 0.01761 0.02602 1.98684 A18 2.02591 0.00653 0.01738 0.03398 0.04696 2.07287 A19 1.84051 0.00123 0.00104 0.01123 0.01282 1.85333 A20 1.97218 -0.00174 -0.00773 -0.00841 -0.01599 1.95619 A21 1.91970 0.00211 0.00628 0.00625 0.01106 1.93077 A22 1.88860 -0.00159 -0.00293 -0.01039 -0.01350 1.87510 A23 1.91348 -0.00184 -0.00107 -0.01139 -0.01265 1.90083 A24 1.92671 0.00165 0.00419 0.01181 0.01703 1.94374 A25 1.86418 -0.00140 -0.00194 -0.00090 -0.00308 1.86110 A26 2.01090 0.00034 -0.00131 -0.00235 -0.00376 2.00714 A27 1.83416 0.00057 0.00470 0.00171 0.00660 1.84076 A28 1.94354 0.00254 0.00445 0.01327 0.01764 1.96118 A29 1.91569 -0.00101 -0.00233 -0.00767 -0.00970 1.90599 A30 1.89130 -0.00123 -0.00369 -0.00519 -0.00887 1.88243 A31 2.09037 -0.00099 -0.01075 -0.00398 -0.01645 2.07392 A32 1.84791 -0.00726 0.00741 -0.00586 0.00402 1.85193 A33 2.33793 0.00816 0.00464 0.00967 0.01328 2.35120 A34 2.09789 -0.00275 -0.00775 -0.01240 -0.02819 2.06970 A35 1.98209 -0.00996 -0.02813 -0.03041 -0.06536 1.91673 A36 1.99768 0.02449 0.08859 0.08729 0.17528 2.17296 A37 1.77258 0.02856 0.05402 0.08449 0.14831 1.92090 A38 2.00763 0.00727 0.02164 0.02005 0.03760 2.04523 A39 2.20273 -0.01140 -0.04148 -0.04113 -0.09272 2.11001 A40 1.96624 0.00886 0.01654 0.02683 0.04234 2.00858 A41 1.67977 0.00452 0.01675 0.01479 0.05013 1.72990 A42 2.11184 -0.02639 -0.06751 -0.09854 -0.17008 1.94176 A43 1.42629 0.01396 0.04329 0.07615 0.13264 1.55893 A44 2.38100 -0.00417 -0.00648 -0.02409 -0.02557 2.35542 A45 1.83970 -0.00671 -0.00817 -0.01765 -0.02301 1.81670 A46 1.54517 0.01861 0.04341 0.09296 0.13697 1.68214 A47 1.65795 0.01359 0.03088 0.04190 0.06553 1.72348 A48 1.94039 -0.01539 -0.03814 -0.06907 -0.10779 1.83260 A49 2.16984 -0.01070 -0.03472 -0.04189 -0.07521 2.09464 D1 -3.06657 0.00633 0.01352 0.02800 0.04246 -3.02411 D2 1.10387 0.00164 -0.00184 0.00821 0.00703 1.11090 D3 -1.01627 0.00646 0.01677 0.02621 0.04462 -0.97165 D4 0.90254 -0.00850 -0.03337 -0.04783 -0.08170 0.82084 D5 -1.21020 -0.01319 -0.04872 -0.06762 -0.11714 -1.32734 D6 2.95284 -0.00837 -0.03012 -0.04962 -0.07954 2.87330 D7 0.01743 0.00105 0.00169 0.00121 0.00241 0.01984 D8 -2.29683 -0.01312 -0.04085 -0.07218 -0.11461 -2.41145 D9 2.32832 0.01552 0.04456 0.07892 0.12499 2.45331 D10 0.01406 0.00134 0.00203 0.00553 0.00796 0.02203 D11 -1.17765 0.00291 0.00853 0.01285 0.02053 -1.15712 D12 2.93701 0.00046 0.00514 -0.00210 0.00255 2.93956 D13 0.85684 0.00139 0.00723 0.00452 0.01119 0.86804 D14 3.03772 0.00362 0.00625 0.02030 0.02623 3.06395 D15 0.86919 0.00117 0.00286 0.00536 0.00825 0.87744 D16 -1.21098 0.00211 0.00495 0.01198 0.01689 -1.19408 D17 0.81650 0.00058 0.00350 0.00567 0.00924 0.82574 D18 -1.35202 -0.00187 0.00011 -0.00928 -0.00874 -1.36076 D19 2.85099 -0.00093 0.00220 -0.00266 -0.00010 2.85090 D20 -1.41005 0.01738 0.04868 0.07690 0.13146 -1.27859 D21 2.78958 0.01311 0.03578 0.07070 0.10339 2.89297 D22 1.10634 -0.00677 -0.01884 -0.03150 -0.05218 1.05416 D23 0.65198 0.01545 0.04707 0.06783 0.12072 0.77269 D24 -1.43158 0.01118 0.03417 0.06163 0.09264 -1.33894 D25 -3.11481 -0.00869 -0.02045 -0.04057 -0.06292 3.10545 D26 2.91338 0.02080 0.05595 0.09587 0.15758 3.07096 D27 0.82983 0.01654 0.04305 0.08967 0.12951 0.95933 D28 -0.85341 -0.00334 -0.01158 -0.01253 -0.02606 -0.87947 D29 3.12813 0.00043 0.00156 -0.00240 -0.00267 3.12546 D30 -0.87371 0.01311 0.04330 0.06511 0.10925 -0.76446 D31 -0.99736 -0.00081 0.00398 -0.00739 -0.00460 -1.00197 D32 1.28398 0.01188 0.04572 0.06012 0.10731 1.39129 D33 0.94513 -0.00111 -0.00589 -0.00697 -0.01576 0.92938 D34 -3.05670 0.01158 0.03586 0.06054 0.09616 -2.96054 D35 2.87979 0.00129 -0.00214 0.00993 0.00775 2.88754 D36 -1.34385 -0.00080 -0.00929 -0.00016 -0.00923 -1.35308 D37 0.81795 0.00170 -0.00460 0.01390 0.00970 0.82765 D38 -1.22110 0.00143 0.00840 0.00592 0.01423 -1.20687 D39 0.83845 -0.00067 0.00125 -0.00417 -0.00275 0.83569 D40 3.00025 0.00183 0.00594 0.00989 0.01617 3.01642 D41 0.76713 -0.00040 -0.00079 0.00538 0.00510 0.77223 D42 2.82667 -0.00249 -0.00794 -0.00471 -0.01187 2.81480 D43 -1.29471 0.00001 -0.00325 0.00935 0.00705 -1.28766 D44 1.21395 0.01112 0.03972 0.03113 0.06737 1.28131 D45 -0.79093 0.00060 0.00422 0.00365 0.00969 -0.78124 D46 -2.97801 0.00699 0.02855 0.02083 0.04720 -2.93081 D47 -1.01411 0.00700 0.02300 0.01915 0.03931 -0.97480 D48 -3.01899 -0.00352 -0.01250 -0.00833 -0.01836 -3.03736 D49 1.07712 0.00287 0.01183 0.00885 0.01915 1.09626 D50 -3.03759 0.00624 0.02813 0.00826 0.03296 -3.00463 D51 1.24072 -0.00428 -0.00737 -0.01921 -0.02472 1.21600 D52 -0.94636 0.00211 0.01696 -0.00203 0.01279 -0.93357 D53 0.26836 -0.00355 -0.00470 -0.01752 -0.02209 0.24627 D54 2.47766 -0.00242 -0.00477 -0.01230 -0.01721 2.46045 D55 -1.71123 -0.00299 -0.00804 -0.01533 -0.02352 -1.73474 D56 -1.74785 -0.00518 -0.00889 -0.02809 -0.03653 -1.78437 D57 0.46146 -0.00405 -0.00896 -0.02286 -0.03165 0.42981 D58 2.55575 -0.00463 -0.01223 -0.02590 -0.03795 2.51780 D59 2.45638 -0.00309 -0.00721 -0.01545 -0.02234 2.43404 D60 -1.61750 -0.00196 -0.00727 -0.01022 -0.01746 -1.63496 D61 0.47679 -0.00254 -0.01055 -0.01326 -0.02377 0.45303 D62 2.76770 -0.00278 0.00363 -0.01721 -0.01781 2.74989 D63 -0.26432 -0.00272 -0.00617 -0.01665 -0.02571 -0.29003 D64 2.79850 -0.00988 -0.02307 -0.04602 -0.06851 2.73000 D65 -1.12878 -0.01632 -0.04949 -0.07428 -0.12343 -1.25221 D66 0.33857 0.00139 0.01871 0.01870 0.02955 0.36812 D67 -0.21085 -0.00869 -0.03321 -0.04380 -0.07529 -0.28614 D68 2.14506 -0.01513 -0.05963 -0.07205 -0.13022 2.01484 D69 -2.67078 0.00258 0.00857 0.02093 0.02277 -2.64801 D70 2.60231 0.02131 0.07780 0.07823 0.14594 2.74824 D71 0.14242 -0.00493 -0.02695 -0.01904 -0.04520 0.09722 D72 -2.04991 0.00805 0.02291 0.03783 0.06211 -1.98780 D73 0.02005 0.01143 0.04391 0.04556 0.08850 0.10854 D74 2.28644 0.00015 0.00437 -0.00895 -0.00645 2.27999 D75 1.73304 -0.00658 -0.03471 -0.01664 -0.05334 1.67969 D76 -2.48019 -0.00320 -0.01371 -0.00891 -0.02696 -2.50715 D77 -0.21380 -0.01448 -0.05325 -0.06343 -0.12190 -0.33570 D78 -0.24247 0.00308 0.00885 0.01537 0.02485 -0.21762 D79 -2.70533 0.00364 0.00378 0.02847 0.02914 -2.67619 D80 1.48493 0.01766 0.04605 0.10436 0.14920 1.63414 D81 2.23209 -0.00809 -0.02990 -0.04889 -0.07036 2.16173 D82 -0.23078 -0.00753 -0.03497 -0.03579 -0.06607 -0.29685 D83 -2.32370 0.00649 0.00730 0.04010 0.05399 -2.26970 D84 -2.43951 0.00871 0.03771 0.02573 0.05500 -2.38451 D85 1.38081 0.00927 0.03263 0.03882 0.05929 1.44010 D86 -0.71211 0.02329 0.07490 0.11471 0.17936 -0.53275 Item Value Threshold Converged? Maximum Force 0.171293 0.000450 NO RMS Force 0.017613 0.000300 NO Maximum Displacement 0.431877 0.001800 NO RMS Displacement 0.084931 0.001200 NO Predicted change in Energy=-1.314998D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925000 0.417195 -0.494667 2 6 0 -0.437867 0.438322 -0.129508 3 6 0 -1.532500 2.754001 -0.612718 4 6 0 -2.495937 1.616924 -0.731337 5 1 0 -2.532557 -0.294316 0.075573 6 1 0 -3.494095 1.725039 -0.296668 7 1 0 -1.969610 3.741474 -0.816660 8 1 0 -0.065036 -0.592357 -0.080731 9 6 0 -0.916673 2.685328 0.862934 10 1 0 -0.034128 3.340934 0.857573 11 1 0 -1.610396 3.074437 1.617586 12 6 0 -0.460252 1.218146 1.205619 13 1 0 0.479667 1.194653 1.772510 14 1 0 -1.233333 0.732576 1.815375 15 6 0 0.402330 0.488705 -2.482827 16 6 0 0.162431 2.767427 -3.081200 17 8 0 0.561093 1.572807 -3.562899 18 8 0 0.571295 3.743190 -3.590282 19 8 0 0.312210 -0.652909 -2.821704 20 6 0 0.265129 1.172186 -1.261040 21 1 0 1.328741 1.541955 -1.141906 22 6 0 -0.197858 2.631932 -1.483744 23 1 0 0.335317 3.452020 -1.003862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531453 0.000000 3 C 2.372479 2.606546 0.000000 4 C 1.349567 2.446824 1.495067 0.000000 5 H 1.095695 2.228574 3.281173 2.074917 0.000000 6 H 2.052248 3.320258 2.237522 1.094050 2.267358 7 H 3.340135 3.705297 1.098981 2.190437 4.171401 8 H 2.156386 1.097124 3.692503 3.348655 2.490366 9 C 2.829175 2.502645 1.600472 2.485410 3.479842 10 H 3.735264 3.092328 2.179763 3.399610 4.479812 11 H 3.409036 3.372872 2.254552 2.902752 3.817942 12 C 2.382852 1.546348 2.610540 2.838104 2.803390 13 H 3.395136 2.243118 3.488509 3.911748 3.764322 14 H 2.431905 2.121774 3.173531 2.976908 2.401958 15 C 3.061757 2.499315 3.517448 3.569390 3.971410 16 C 4.070763 3.807567 2.994390 3.729937 5.157756 17 O 4.114625 3.751419 3.805511 4.167147 5.127894 18 O 5.184261 4.890554 3.777610 4.701328 6.274858 19 O 3.400784 3.000220 4.459777 4.172226 4.076212 20 C 2.440082 1.520896 2.480711 2.846376 3.429899 21 H 3.502974 2.316000 3.152109 3.847381 4.445646 22 C 2.977643 2.589109 1.598392 2.622504 4.055271 23 H 3.818177 3.231824 2.031986 3.384944 4.839930 6 7 8 9 10 6 H 0.000000 7 H 2.580786 0.000000 8 H 4.144321 4.790729 0.000000 9 C 2.984952 2.246143 3.515538 0.000000 10 H 3.989330 2.590285 4.043779 1.099424 0.000000 11 H 3.005589 2.549417 4.326407 1.096429 1.770102 12 C 3.423158 3.568607 2.255840 1.574286 2.192931 13 H 4.511495 4.380531 2.631465 2.235890 2.389061 14 H 3.249116 4.064871 2.591445 2.195600 3.026385 15 C 4.635724 4.356916 2.675293 4.214148 4.414066 16 C 4.712788 3.259219 4.510289 4.089914 3.985157 17 O 5.209221 4.318495 4.147947 4.796821 4.798034 18 O 5.607871 3.761540 5.614164 4.812926 4.506858 19 O 5.149603 5.342051 2.767475 5.121576 5.441307 20 C 3.920130 3.434060 2.148430 2.863131 3.046562 21 H 4.899764 3.977786 2.761158 3.220026 3.015237 22 C 3.618948 2.194354 3.518825 2.454882 2.451787 23 H 4.259928 2.330561 4.167667 2.374916 1.900992 11 12 13 14 15 11 H 0.000000 12 C 2.222243 0.000000 13 H 2.815307 1.097890 0.000000 14 H 2.380254 1.097832 1.774745 0.000000 15 C 5.248854 3.857560 4.314190 4.605367 0.000000 16 C 5.031477 4.600524 5.112020 5.483176 2.368159 17 O 5.814437 4.889549 5.349412 5.731647 1.538518 18 O 5.685851 5.517301 5.938263 6.445278 3.441900 19 O 6.107113 4.507425 4.954627 5.080431 1.194254 20 C 3.927167 2.571516 3.041209 3.450069 1.406675 21 H 4.312983 2.969212 3.055382 3.995601 1.940526 22 C 3.436470 3.049642 3.623258 3.945118 2.439634 23 H 3.286390 3.241132 3.581171 4.219495 3.312562 16 17 18 19 20 16 C 0.000000 17 O 1.348362 0.000000 18 O 1.174073 2.170579 0.000000 19 O 3.433434 2.359052 4.470293 0.000000 20 C 2.422462 2.355132 3.482695 2.401846 0.000000 21 H 2.573503 2.539969 3.378418 2.944908 1.132339 22 C 1.643177 2.453698 2.502797 3.583363 1.547518 23 H 2.194057 3.182936 2.613433 4.489491 2.295367 21 22 23 21 H 0.000000 22 C 1.906674 0.000000 23 H 2.157382 1.089544 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 -1.538911 0.968169 1.053423 2 6 0 -1.232657 1.074901 -0.443295 3 6 0 -0.993210 -1.297588 0.609341 4 6 0 -1.428756 -0.262478 1.596291 5 1 0 -2.392016 1.564345 1.395964 6 1 0 -2.230285 -0.509177 2.298884 7 1 0 -0.880397 -2.306329 1.030617 8 1 0 -1.238518 2.131991 -0.736907 9 6 0 -2.064457 -1.281526 -0.579643 10 1 0 -1.608216 -1.838062 -1.410813 11 1 0 -2.991125 -1.800053 -0.306558 12 6 0 -2.349673 0.193788 -1.049190 13 1 0 -2.462147 0.271156 -2.138560 14 1 0 -3.282156 0.545434 -0.588696 15 6 0 1.242781 1.299790 -0.182122 16 6 0 1.944318 -0.936943 0.154105 17 8 0 2.406511 0.327387 0.077114 18 8 0 2.689003 -1.820832 -0.052367 19 8 0 1.375355 2.448799 0.115276 20 6 0 0.167497 0.511065 -0.629797 21 1 0 0.555478 0.247082 -1.660318 22 6 0 0.341342 -0.967071 -0.205882 23 1 0 0.232787 -1.761870 -0.943186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3342360 0.7908597 0.6087973 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.4097019443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.35D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.010116 -0.004814 -0.017074 Ang= 2.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.654449495 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0091 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 -0.005099968 0.006044270 0.025090122 2 6 -0.008960846 -0.015112683 -0.017829016 3 6 0.009045724 0.017073729 -0.017145348 4 6 0.007787094 -0.011543644 0.027405047 5 1 0.002079423 -0.010368420 -0.016907574 6 1 -0.005180772 0.006182277 -0.020591414 7 1 -0.001077871 -0.002549411 0.004875989 8 1 0.003223271 0.004027575 0.006611857 9 6 0.003912148 -0.002464814 -0.002199237 10 1 -0.003570876 0.000648732 0.005652461 11 1 -0.001148541 -0.001411374 -0.003197320 12 6 -0.009151394 0.010590342 -0.005407665 13 1 0.000331093 0.000772250 -0.004227453 14 1 0.004874679 0.001461763 0.003639142 15 6 -0.024494111 -0.003625631 -0.087542198 16 6 0.011212236 -0.029695537 0.061572108 17 8 -0.013470444 -0.048427961 0.022549089 18 8 -0.005133924 0.058705142 -0.027417194 19 8 0.010271980 0.009185072 0.007886005 20 6 0.051753185 0.054472539 0.051062949 21 1 -0.001125019 -0.029619476 0.018978576 22 6 -0.045308323 -0.006452265 -0.023524763 23 1 0.019231256 -0.007892476 -0.009334162 ------------------------------------------------------------------- Cartesian Forces: Max 0.087542198 RMS 0.023322912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058888382 RMS 0.009043757 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= -1.06D-01 DEPred=-1.31D-01 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 9.67D-01 DXNew= 1.4270D+00 2.9013D+00 Trust test= 8.02D-01 RLast= 9.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00310 0.00556 0.00719 0.01144 Eigenvalues --- 0.01174 0.01482 0.02034 0.02179 0.02307 Eigenvalues --- 0.02750 0.03526 0.03738 0.03917 0.04181 Eigenvalues --- 0.04486 0.04820 0.05124 0.05150 0.05585 Eigenvalues --- 0.05791 0.06147 0.07177 0.07233 0.07545 Eigenvalues --- 0.07751 0.08039 0.08287 0.08382 0.09077 Eigenvalues --- 0.10358 0.10813 0.12156 0.12519 0.13541 Eigenvalues --- 0.14325 0.17251 0.18237 0.20582 0.22643 Eigenvalues --- 0.24274 0.24790 0.25010 0.25390 0.25803 Eigenvalues --- 0.26827 0.27368 0.29343 0.29492 0.29964 Eigenvalues --- 0.37222 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37608 Eigenvalues --- 0.42432 0.71227 0.88988 RFO step: Lambda=-6.99623015D-02 EMin= 2.44672731D-03 Quartic linear search produced a step of 0.28802. Iteration 1 RMS(Cart)= 0.07209580 RMS(Int)= 0.01074389 Iteration 2 RMS(Cart)= 0.01089681 RMS(Int)= 0.00238392 Iteration 3 RMS(Cart)= 0.00006138 RMS(Int)= 0.00238287 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00238287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89403 0.00023 -0.00660 -0.00187 -0.00856 2.88547 R2 2.55031 0.00072 -0.00599 0.00102 -0.00482 2.54549 R3 2.07056 -0.00322 0.00177 -0.00742 -0.00565 2.06491 R4 2.07326 -0.00239 0.00228 -0.00549 -0.00322 2.07005 R5 2.92217 0.00194 0.00337 0.00959 0.01313 2.93530 R6 2.87408 -0.00181 -0.00227 0.00242 0.00092 2.87499 R7 2.82527 0.00336 -0.00550 0.01308 0.00779 2.83306 R8 2.07677 -0.00277 0.00193 -0.00624 -0.00430 2.07247 R9 3.02445 -0.00101 0.00664 -0.00849 -0.00236 3.02209 R10 3.02052 -0.00822 0.00202 -0.02652 -0.02493 2.99560 R11 2.06746 -0.00284 0.00152 -0.00645 -0.00494 2.06252 R12 2.07761 -0.00250 0.00213 -0.00568 -0.00356 2.07405 R13 2.07195 -0.00198 0.00220 -0.00448 -0.00228 2.06967 R14 2.97497 -0.00120 0.00609 -0.00571 -0.00015 2.97482 R15 2.07471 -0.00191 0.00237 -0.00432 -0.00196 2.07276 R16 2.07460 -0.00206 0.00233 -0.00468 -0.00235 2.07225 R17 2.90738 -0.03776 -0.09819 -0.21522 -0.31368 2.59370 R18 2.25681 -0.01179 0.04746 -0.05718 -0.00972 2.24710 R19 2.65823 0.04933 -0.03134 0.22465 0.19214 2.85037 R20 2.54804 0.02428 -0.10810 0.16538 0.05899 2.60703 R21 2.21868 0.05889 0.00057 0.07853 0.07910 2.29778 R22 3.10515 -0.02550 -0.07937 -0.14885 -0.22678 2.87838 R23 2.13981 -0.00874 0.00412 -0.02039 -0.01627 2.12355 R24 2.92439 0.00115 0.00238 0.00725 0.00839 2.93278 R25 2.05894 -0.00064 0.00201 -0.00150 0.00052 2.05946 A1 2.02680 -0.00162 0.00379 -0.00670 -0.00346 2.02333 A2 2.00790 0.00389 0.01057 0.03315 0.03912 2.04701 A3 2.01968 0.00420 0.01200 0.03578 0.04278 2.06245 A4 1.90459 -0.00115 -0.00433 0.00347 -0.00125 1.90335 A5 1.77090 0.00030 -0.00384 -0.00088 -0.00486 1.76604 A6 1.85262 0.00087 0.00252 0.00640 0.00963 1.86225 A7 2.02672 0.00353 0.01237 0.01169 0.02407 2.05079 A8 1.90636 0.00064 0.00121 -0.00180 -0.00092 1.90544 A9 1.98856 -0.00433 -0.00905 -0.01789 -0.02673 1.96184 A10 1.99583 0.00081 0.00591 0.00080 0.00616 2.00199 A11 1.86343 -0.00106 -0.01028 -0.00289 -0.01269 1.85074 A12 2.02279 -0.00102 0.00393 -0.01995 -0.01564 2.00715 A13 1.94196 -0.00018 0.00238 0.00069 0.00310 1.94506 A14 1.87507 0.00048 -0.00353 0.01169 0.00809 1.88316 A15 1.74962 0.00094 0.00101 0.01085 0.01151 1.76113 A16 1.97097 0.00212 0.00544 0.01378 0.01884 1.98981 A17 1.98684 0.00386 0.00750 0.04055 0.04319 2.03004 A18 2.07287 0.00072 0.01353 0.01273 0.02086 2.09373 A19 1.85333 0.00048 0.00369 0.00833 0.01232 1.86565 A20 1.95619 -0.00014 -0.00461 -0.00214 -0.00659 1.94959 A21 1.93077 0.00025 0.00319 -0.00359 -0.00116 1.92960 A22 1.87510 -0.00095 -0.00389 -0.00673 -0.01068 1.86442 A23 1.90083 -0.00012 -0.00364 0.00128 -0.00230 1.89853 A24 1.94374 0.00044 0.00491 0.00308 0.00835 1.95209 A25 1.86110 0.00169 -0.00089 0.01646 0.01542 1.87652 A26 2.00714 -0.00028 -0.00108 -0.00746 -0.00858 1.99857 A27 1.84076 -0.00010 0.00190 0.00360 0.00558 1.84634 A28 1.96118 -0.00084 0.00508 -0.00712 -0.00201 1.95917 A29 1.90599 -0.00008 -0.00279 -0.00080 -0.00359 1.90240 A30 1.88243 -0.00035 -0.00255 -0.00390 -0.00647 1.87596 A31 2.07392 0.00505 -0.00474 0.01285 0.00827 2.08219 A32 1.85193 -0.00369 0.00116 -0.00010 0.00047 1.85240 A33 2.35120 -0.00148 0.00382 -0.01249 -0.00833 2.34288 A34 2.06970 0.01050 -0.00812 0.06779 0.04807 2.11777 A35 1.91673 0.00157 -0.01882 0.01342 -0.01012 1.90661 A36 2.17296 -0.00455 0.05048 0.00386 0.04472 2.21768 A37 1.92090 0.00615 0.04272 0.01113 0.05724 1.97814 A38 2.04523 0.00000 0.01083 -0.01550 -0.01133 2.03390 A39 2.11001 -0.00839 -0.02671 -0.04876 -0.08064 2.02937 A40 2.00858 0.00142 0.01219 -0.00695 0.00369 2.01227 A41 1.72990 0.00769 0.01444 0.05235 0.07802 1.80792 A42 1.94176 -0.01072 -0.04899 -0.05313 -0.10464 1.83712 A43 1.55893 0.01225 0.03820 0.09806 0.14266 1.70159 A44 2.35542 -0.00598 -0.00737 -0.04345 -0.05048 2.30494 A45 1.81670 0.00100 -0.00663 0.01762 0.01177 1.82847 A46 1.68214 0.00731 0.03945 0.04852 0.08955 1.77169 A47 1.72348 0.00541 0.01887 0.02127 0.04030 1.76377 A48 1.83260 -0.00391 -0.03105 -0.01857 -0.05019 1.78241 A49 2.09464 -0.00638 -0.02166 -0.04160 -0.06391 2.03073 D1 -3.02411 0.00261 0.01223 0.00632 0.01868 -3.00543 D2 1.11090 -0.00110 0.00202 -0.00834 -0.00595 1.10495 D3 -0.97165 0.00325 0.01285 0.00944 0.02221 -0.94944 D4 0.82084 -0.00758 -0.02353 -0.08962 -0.11379 0.70705 D5 -1.32734 -0.01129 -0.03374 -0.10429 -0.13842 -1.46575 D6 2.87330 -0.00694 -0.02291 -0.08650 -0.11026 2.76304 D7 0.01984 -0.00092 0.00069 -0.01036 -0.00981 0.01003 D8 -2.41145 -0.00902 -0.03301 -0.09393 -0.12872 -2.54017 D9 2.45331 0.00920 0.03600 0.08502 0.12218 2.57549 D10 0.02203 0.00109 0.00229 0.00145 0.00327 0.02530 D11 -1.15712 0.00089 0.00591 0.00979 0.01493 -1.14219 D12 2.93956 0.00085 0.00073 0.01139 0.01151 2.95107 D13 0.86804 0.00151 0.00322 0.01803 0.02063 0.88867 D14 3.06395 0.00035 0.00756 0.00040 0.00773 3.07168 D15 0.87744 0.00032 0.00238 0.00200 0.00431 0.88176 D16 -1.19408 0.00098 0.00487 0.00864 0.01344 -1.18065 D17 0.82574 0.00027 0.00266 0.00934 0.01258 0.83833 D18 -1.36076 0.00024 -0.00252 0.01095 0.00917 -1.35159 D19 2.85090 0.00090 -0.00003 0.01759 0.01829 2.86918 D20 -1.27859 0.01274 0.03786 0.09373 0.13393 -1.14466 D21 2.89297 0.00918 0.02978 0.07707 0.10514 2.99811 D22 1.05416 -0.00277 -0.01503 -0.01688 -0.03202 1.02214 D23 0.77269 0.01219 0.03477 0.10037 0.13726 0.90995 D24 -1.33894 0.00863 0.02668 0.08371 0.10847 -1.23047 D25 3.10545 -0.00332 -0.01812 -0.01024 -0.02870 3.07675 D26 3.07096 0.01395 0.04539 0.09959 0.14691 -3.06531 D27 0.95933 0.01040 0.03730 0.08294 0.11812 1.07745 D28 -0.87947 -0.00155 -0.00751 -0.01102 -0.01904 -0.89851 D29 3.12546 0.00094 -0.00077 0.00545 0.00406 3.12952 D30 -0.76446 0.01091 0.03147 0.10581 0.13752 -0.62694 D31 -1.00197 0.00046 -0.00133 0.00471 0.00264 -0.99933 D32 1.39129 0.01043 0.03091 0.10508 0.13610 1.52739 D33 0.92938 0.00042 -0.00454 0.00605 0.00102 0.93039 D34 -2.96054 0.01039 0.02770 0.10642 0.13448 -2.82607 D35 2.88754 0.00050 0.00223 0.00577 0.00830 2.89584 D36 -1.35308 -0.00043 -0.00266 0.00156 -0.00070 -1.35378 D37 0.82765 0.00023 0.00279 0.00130 0.00446 0.83211 D38 -1.20687 0.00067 0.00410 0.00521 0.00923 -1.19765 D39 0.83569 -0.00025 -0.00079 0.00101 0.00023 0.83593 D40 3.01642 0.00040 0.00466 0.00074 0.00540 3.02182 D41 0.77223 0.00162 0.00147 0.02416 0.02547 0.79770 D42 2.81480 0.00070 -0.00342 0.01996 0.01648 2.83128 D43 -1.28766 0.00135 0.00203 0.01969 0.02164 -1.26602 D44 1.28131 0.00452 0.01940 0.01260 0.03181 1.31312 D45 -0.78124 -0.00068 0.00279 -0.00886 -0.00577 -0.78701 D46 -2.93081 0.00314 0.01359 0.01245 0.02366 -2.90715 D47 -0.97480 0.00380 0.01132 0.01719 0.02884 -0.94596 D48 -3.03736 -0.00140 -0.00529 -0.00428 -0.00874 -3.04609 D49 1.09626 0.00242 0.00551 0.01703 0.02069 1.11695 D50 -3.00463 0.00341 0.00949 0.00748 0.01723 -2.98740 D51 1.21600 -0.00179 -0.00712 -0.01398 -0.02035 1.19565 D52 -0.93357 0.00203 0.00368 0.00733 0.00908 -0.92449 D53 0.24627 -0.00238 -0.00636 -0.01548 -0.02173 0.22453 D54 2.46045 -0.00207 -0.00496 -0.01773 -0.02268 2.43778 D55 -1.73474 -0.00309 -0.00677 -0.02767 -0.03442 -1.76916 D56 -1.78437 -0.00303 -0.01052 -0.02428 -0.03464 -1.81901 D57 0.42981 -0.00271 -0.00911 -0.02653 -0.03558 0.39424 D58 2.51780 -0.00374 -0.01093 -0.03647 -0.04732 2.47048 D59 2.43404 -0.00205 -0.00643 -0.01867 -0.02503 2.40901 D60 -1.63496 -0.00174 -0.00503 -0.02091 -0.02597 -1.66094 D61 0.45303 -0.00276 -0.00685 -0.03086 -0.03771 0.41531 D62 2.74989 0.00058 -0.00513 0.02741 0.02109 2.77099 D63 -0.29003 0.00167 -0.00740 0.02626 0.01822 -0.27181 D64 2.73000 -0.00771 -0.01973 -0.06993 -0.08742 2.64258 D65 -1.25221 -0.01231 -0.03555 -0.10073 -0.13643 -1.38864 D66 0.36812 0.00214 0.00851 0.01721 0.02050 0.38863 D67 -0.28614 -0.00690 -0.02169 -0.07380 -0.09252 -0.37866 D68 2.01484 -0.01150 -0.03751 -0.10460 -0.14154 1.87330 D69 -2.64801 0.00295 0.00656 0.01333 0.01540 -2.63262 D70 2.74824 0.00876 0.04203 0.10639 0.14501 2.89325 D71 0.09722 -0.00323 -0.01302 -0.04738 -0.06159 0.03562 D72 -1.98780 0.00493 0.01789 0.05039 0.06829 -1.91951 D73 0.10854 0.00873 0.02549 0.07220 0.09673 0.20528 D74 2.27999 0.00259 -0.00186 0.02874 0.02498 2.30497 D75 1.67969 -0.01325 -0.01536 -0.13662 -0.15305 1.52664 D76 -2.50715 -0.00944 -0.00776 -0.11481 -0.12461 -2.63176 D77 -0.33570 -0.01558 -0.03511 -0.15827 -0.19636 -0.53206 D78 -0.21762 0.00305 0.00716 0.02385 0.03130 -0.18632 D79 -2.67619 0.00632 0.00839 0.05246 0.05971 -2.61649 D80 1.63414 0.01000 0.04297 0.07767 0.11949 1.75363 D81 2.16173 -0.00710 -0.02027 -0.06479 -0.08135 2.08038 D82 -0.29685 -0.00383 -0.01903 -0.03618 -0.05294 -0.34979 D83 -2.26970 -0.00015 0.01555 -0.01096 0.00685 -2.26286 D84 -2.38451 0.00540 0.01584 0.02711 0.03783 -2.34668 D85 1.44010 0.00867 0.01708 0.05572 0.06624 1.50634 D86 -0.53275 0.01235 0.05166 0.08093 0.12602 -0.40673 Item Value Threshold Converged? Maximum Force 0.058888 0.000450 NO RMS Force 0.009044 0.000300 NO Maximum Displacement 0.318946 0.001800 NO RMS Displacement 0.074486 0.001200 NO Predicted change in Energy=-6.386464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881614 0.408676 -0.483908 2 6 0 -0.405032 0.434742 -0.095935 3 6 0 -1.495923 2.761341 -0.630433 4 6 0 -2.441577 1.604297 -0.751083 5 1 0 -2.506064 -0.362836 -0.026922 6 1 0 -3.487958 1.723338 -0.464456 7 1 0 -1.937086 3.739467 -0.857164 8 1 0 -0.031566 -0.593573 -0.040809 9 6 0 -0.923085 2.710081 0.861792 10 1 0 -0.053053 3.378429 0.892581 11 1 0 -1.646520 3.097887 1.586886 12 6 0 -0.454732 1.251541 1.224328 13 1 0 0.479972 1.246039 1.798253 14 1 0 -1.223721 0.772945 1.842474 15 6 0 0.341202 0.508231 -2.561241 16 6 0 0.130715 2.763193 -2.958999 17 8 0 0.426802 1.521745 -3.482809 18 8 0 0.402516 3.784502 -3.560287 19 8 0 0.195018 -0.610098 -2.938015 20 6 0 0.326020 1.172946 -1.207340 21 1 0 1.407727 1.411559 -1.018273 22 6 0 -0.158378 2.623785 -1.470025 23 1 0 0.449309 3.421428 -1.043197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526925 0.000000 3 C 2.388569 2.624651 0.000000 4 C 1.347015 2.438154 1.499190 0.000000 5 H 1.092706 2.248384 3.338427 2.097184 0.000000 6 H 2.075826 3.361654 2.252377 1.091439 2.346843 7 H 3.352098 3.721272 1.096705 2.196523 4.223971 8 H 2.150237 1.095421 3.707755 3.338155 2.485271 9 C 2.833046 2.522456 1.599221 2.475871 3.569097 10 H 3.749372 3.125115 2.186834 3.399150 4.567255 11 H 3.402251 3.386077 2.247765 2.886005 3.914052 12 C 2.380018 1.553294 2.608393 2.823869 2.894790 13 H 3.389178 2.242628 3.478336 3.893958 3.851774 14 H 2.444907 2.131212 3.184821 2.983431 2.535556 15 C 3.044032 2.576820 3.489922 3.495983 3.910045 16 C 3.964756 3.729054 2.840453 3.582544 5.032071 17 O 3.944757 3.653004 3.656435 3.961911 4.908819 18 O 5.106619 4.886181 3.637990 4.553437 6.176158 19 O 3.372380 3.086936 4.421631 4.078953 3.978875 20 C 2.445631 1.521382 2.485015 2.837927 3.431139 21 H 3.480099 2.256319 3.225448 3.863377 4.410104 22 C 2.974672 2.596318 1.585201 2.601775 4.063752 23 H 3.850023 3.247691 2.095236 3.427028 4.907923 6 7 8 9 10 6 H 0.000000 7 H 2.573752 0.000000 8 H 4.182607 4.803403 0.000000 9 C 3.051420 2.245583 3.538873 0.000000 10 H 4.047153 2.596447 4.080255 1.097540 0.000000 11 H 3.080306 2.543508 4.345612 1.095222 1.760653 12 C 3.503576 3.566477 2.276859 1.574206 2.189761 13 H 4.592618 4.371566 2.651036 2.233595 2.377277 14 H 3.369264 4.073965 2.614452 2.191943 3.010201 15 C 4.531606 4.305272 2.775880 4.261892 4.508033 16 C 4.516507 3.105902 4.450848 3.963807 3.904735 17 O 4.947367 4.171363 4.065961 4.702116 4.777193 18 O 5.382226 3.575282 5.634066 4.739872 4.494493 19 O 5.012757 5.272052 2.906101 5.168392 5.535644 20 C 3.924441 3.439666 2.146917 2.864324 3.068798 21 H 4.936765 4.078344 2.654724 3.263968 3.107059 22 C 3.592781 2.187270 3.522801 2.455523 2.482435 23 H 4.326722 2.414672 4.166084 2.453256 2.000363 11 12 13 14 15 11 H 0.000000 12 C 2.227286 0.000000 13 H 2.827717 1.096855 0.000000 14 H 2.376855 1.096588 1.768713 0.000000 15 C 5.278666 3.939106 4.423665 4.681001 0.000000 16 C 4.892408 4.486431 5.005515 5.371195 2.299428 17 O 5.699535 4.796587 5.288521 5.625262 1.372525 18 O 5.582417 5.481177 5.929902 6.395620 3.425756 19 O 6.133119 4.605755 5.094967 5.174815 1.189113 20 C 3.924794 2.555143 3.010420 3.444280 1.508352 21 H 4.354191 2.919523 2.970008 3.939064 2.081881 22 C 3.432789 3.038159 3.603791 3.941220 2.432262 23 H 3.378537 3.266093 3.578700 4.259177 3.286771 16 17 18 19 20 16 C 0.000000 17 O 1.379579 0.000000 18 O 1.215934 2.264214 0.000000 19 O 3.373970 2.212528 4.443286 0.000000 20 C 2.373888 2.304253 3.516026 2.488302 0.000000 21 H 2.687767 2.654862 3.619826 3.040259 1.123732 22 C 1.523173 2.368170 2.455823 3.569017 1.551959 23 H 2.050628 3.092089 2.543571 4.461862 2.257834 21 22 23 21 H 0.000000 22 C 2.031318 0.000000 23 H 2.226827 1.089817 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 -1.460947 1.032829 1.030525 2 6 0 -1.237364 1.095086 -0.478658 3 6 0 -0.941680 -1.264363 0.632362 4 6 0 -1.315614 -0.180182 1.597916 5 1 0 -2.199831 1.716188 1.456057 6 1 0 -1.974356 -0.402848 2.439176 7 1 0 -0.808709 -2.254764 1.084231 8 1 0 -1.244680 2.142800 -0.798330 9 6 0 -2.089169 -1.279193 -0.481441 10 1 0 -1.711232 -1.876880 -1.320803 11 1 0 -2.996441 -1.776099 -0.121646 12 6 0 -2.383756 0.180803 -0.991099 13 1 0 -2.544948 0.217616 -2.075421 14 1 0 -3.297331 0.549514 -0.509499 15 6 0 1.317681 1.264935 -0.190738 16 6 0 1.824558 -0.963683 0.061665 17 8 0 2.295709 0.332908 0.051363 18 8 0 2.582850 -1.912564 0.005868 19 8 0 1.493970 2.393111 0.141120 20 6 0 0.138796 0.502063 -0.741541 21 1 0 0.411580 0.336548 -1.819022 22 6 0 0.334960 -0.958993 -0.256346 23 1 0 0.260930 -1.735524 -1.017411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3281108 0.8167479 0.6235466 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0512049129 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.24D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.008697 -0.010496 0.011175 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705428498 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0092 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 -0.005639639 0.005904726 0.018090367 2 6 -0.013787161 -0.006959016 -0.018070709 3 6 0.009810147 0.013836453 -0.008969075 4 6 0.003017772 -0.009996598 0.019782655 5 1 0.002623978 -0.006785962 -0.013343966 6 1 -0.002028744 0.005077749 -0.016787552 7 1 -0.002242071 -0.002092795 0.004170834 8 1 0.004025733 0.003468576 0.008273933 9 6 0.005839474 -0.002008286 -0.004188275 10 1 -0.002318328 0.001320972 0.003245218 11 1 -0.001842866 -0.002632236 -0.002383555 12 6 -0.007871353 0.006209262 -0.003383944 13 1 0.001157876 0.001280743 -0.003608011 14 1 0.003992079 0.000792834 0.003464727 15 6 -0.022399581 0.015753084 -0.000363388 16 6 0.013607419 0.024542281 -0.004709446 17 8 -0.000973170 0.012774996 -0.022134352 18 8 -0.016307755 -0.022214449 0.008229226 19 8 0.006984358 -0.020137189 0.007687283 20 6 0.044992887 0.017307644 0.008525427 21 1 -0.007170320 -0.021022420 0.007752094 22 6 -0.021961021 -0.009823838 0.008056493 23 1 0.008490284 -0.004596530 0.000664015 ------------------------------------------------------------------- Cartesian Forces: Max 0.044992887 RMS 0.012027326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026373267 RMS 0.004917896 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= -5.10D-02 DEPred=-6.39D-02 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-01 DXNew= 2.4000D+00 2.5930D+00 Trust test= 7.98D-01 RLast= 8.64D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00302 0.00543 0.00597 0.00829 Eigenvalues --- 0.01179 0.01267 0.01903 0.02069 0.02375 Eigenvalues --- 0.02835 0.03549 0.03730 0.03899 0.04341 Eigenvalues --- 0.04495 0.04793 0.05096 0.05209 0.05526 Eigenvalues --- 0.05974 0.06291 0.07339 0.07486 0.07771 Eigenvalues --- 0.08037 0.08250 0.08369 0.09061 0.10251 Eigenvalues --- 0.11296 0.11970 0.12380 0.12575 0.14099 Eigenvalues --- 0.14357 0.17099 0.18259 0.21354 0.22388 Eigenvalues --- 0.24241 0.24743 0.24917 0.25736 0.26729 Eigenvalues --- 0.27112 0.27458 0.29328 0.29450 0.29956 Eigenvalues --- 0.37130 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37363 Eigenvalues --- 0.42390 0.74958 0.90006 RFO step: Lambda=-3.46398345D-02 EMin= 2.41727209D-03 Quartic linear search produced a step of 0.24779. Iteration 1 RMS(Cart)= 0.07764138 RMS(Int)= 0.00568325 Iteration 2 RMS(Cart)= 0.00582657 RMS(Int)= 0.00175893 Iteration 3 RMS(Cart)= 0.00003309 RMS(Int)= 0.00175876 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00175876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88547 0.00107 -0.00212 0.00013 -0.00173 2.88374 R2 2.54549 -0.00101 -0.00120 -0.00229 -0.00258 2.54291 R3 2.06491 -0.00229 -0.00140 -0.00625 -0.00765 2.05727 R4 2.07005 -0.00147 -0.00080 -0.00438 -0.00518 2.06487 R5 2.93530 0.00118 0.00325 0.00530 0.00850 2.94380 R6 2.87499 -0.00066 0.00023 0.00512 0.00659 2.88158 R7 2.83306 0.00275 0.00193 0.01170 0.01415 2.84721 R8 2.07247 -0.00183 -0.00107 -0.00527 -0.00633 2.06614 R9 3.02209 -0.00398 -0.00059 -0.02275 -0.02400 2.99809 R10 2.99560 -0.00849 -0.00618 -0.02820 -0.03542 2.96017 R11 2.06252 -0.00191 -0.00122 -0.00532 -0.00654 2.05598 R12 2.07405 -0.00094 -0.00088 -0.00288 -0.00376 2.07029 R13 2.06967 -0.00129 -0.00057 -0.00395 -0.00452 2.06515 R14 2.97482 -0.00266 -0.00004 -0.01602 -0.01714 2.95768 R15 2.07276 -0.00091 -0.00048 -0.00298 -0.00347 2.06929 R16 2.07225 -0.00119 -0.00058 -0.00370 -0.00428 2.06797 R17 2.59370 0.01852 -0.07773 0.20210 0.12361 2.71731 R18 2.24710 0.01565 -0.00241 0.02495 0.02254 2.26964 R19 2.85037 0.00171 0.04761 0.00477 0.05180 2.90217 R20 2.60703 0.00376 0.01462 0.01713 0.03165 2.63867 R21 2.29778 -0.02637 0.01960 -0.04090 -0.02130 2.27648 R22 2.87838 0.00491 -0.05619 0.06599 0.01049 2.88887 R23 2.12355 -0.01006 -0.00403 -0.02645 -0.03048 2.09306 R24 2.93278 -0.00304 0.00208 0.00624 0.00914 2.94191 R25 2.05946 0.00163 0.00013 0.00392 0.00405 2.06350 A1 2.02333 -0.00146 -0.00086 -0.00986 -0.01141 2.01192 A2 2.04701 0.00275 0.00969 0.03541 0.03923 2.08624 A3 2.06245 0.00229 0.01060 0.04032 0.04420 2.10665 A4 1.90335 0.00019 -0.00031 0.01968 0.01927 1.92262 A5 1.76604 0.00108 -0.00120 0.01342 0.01219 1.77823 A6 1.86225 0.00061 0.00239 0.00543 0.00868 1.87093 A7 2.05079 0.00039 0.00596 -0.02025 -0.01489 2.03590 A8 1.90544 0.00040 -0.00023 -0.00241 -0.00405 1.90139 A9 1.96184 -0.00248 -0.00662 -0.01057 -0.01641 1.94542 A10 2.00199 -0.00050 0.00153 -0.00876 -0.00764 1.99435 A11 1.85074 0.00152 -0.00315 0.01624 0.01367 1.86441 A12 2.00715 -0.00241 -0.00388 -0.03249 -0.03610 1.97105 A13 1.94506 -0.00032 0.00077 -0.00148 -0.00117 1.94389 A14 1.88316 0.00181 0.00200 0.01989 0.02168 1.90484 A15 1.76113 -0.00007 0.00285 0.00863 0.01156 1.77269 A16 1.98981 0.00078 0.00467 0.00841 0.01226 2.00207 A17 2.03004 0.00410 0.01070 0.05447 0.05940 2.08944 A18 2.09373 -0.00133 0.00517 0.00958 0.00685 2.10058 A19 1.86565 -0.00001 0.00305 0.00548 0.00885 1.87451 A20 1.94959 -0.00019 -0.00163 -0.00498 -0.00661 1.94298 A21 1.92960 0.00016 -0.00029 -0.00441 -0.00532 1.92429 A22 1.86442 -0.00014 -0.00265 0.00027 -0.00244 1.86198 A23 1.89853 0.00057 -0.00057 0.01014 0.00964 1.90818 A24 1.95209 -0.00035 0.00207 -0.00527 -0.00299 1.94910 A25 1.87652 0.00087 0.00382 0.01404 0.01781 1.89433 A26 1.99857 -0.00045 -0.00213 -0.01054 -0.01275 1.98581 A27 1.84634 0.00052 0.00138 0.00959 0.01095 1.85729 A28 1.95917 -0.00081 -0.00050 -0.01252 -0.01293 1.94624 A29 1.90240 0.00027 -0.00089 0.00527 0.00405 1.90645 A30 1.87596 -0.00030 -0.00160 -0.00402 -0.00558 1.87037 A31 2.08219 0.01133 0.00205 0.04242 0.04382 2.12601 A32 1.85240 0.00508 0.00012 0.02554 0.02624 1.87864 A33 2.34288 -0.01649 -0.00206 -0.06328 -0.06620 2.27668 A34 2.11777 -0.00455 0.01191 -0.00104 0.00275 2.12052 A35 1.90661 0.00441 -0.00251 0.02113 0.01470 1.92131 A36 2.21768 0.00185 0.01108 0.01365 0.01663 2.23431 A37 1.97814 -0.01097 0.01418 -0.06683 -0.05052 1.92762 A38 2.03390 -0.00438 -0.00281 -0.04675 -0.05426 1.97964 A39 2.02937 -0.00248 -0.01998 -0.02014 -0.04046 1.98891 A40 2.01227 -0.00224 0.00091 -0.02964 -0.03109 1.98118 A41 1.80792 0.00517 0.01933 0.03715 0.05794 1.86586 A42 1.83712 -0.00139 -0.02593 -0.00477 -0.03438 1.80274 A43 1.70159 0.00773 0.03535 0.09059 0.12737 1.82896 A44 2.30494 -0.00842 -0.01251 -0.07499 -0.08967 2.21527 A45 1.82847 0.00398 0.00292 0.02996 0.03400 1.86247 A46 1.77169 0.00233 0.02219 0.01860 0.04238 1.81406 A47 1.76377 0.00275 0.00999 0.02620 0.03951 1.80328 A48 1.78241 0.00221 -0.01244 0.02419 0.01252 1.79493 A49 2.03073 -0.00426 -0.01584 -0.03549 -0.05331 1.97742 D1 -3.00543 -0.00005 0.00463 -0.01986 -0.01543 -3.02086 D2 1.10495 -0.00120 -0.00147 -0.01320 -0.01447 1.09048 D3 -0.94944 0.00085 0.00550 -0.00947 -0.00501 -0.95445 D4 0.70705 -0.00690 -0.02820 -0.14557 -0.17458 0.53247 D5 -1.46575 -0.00805 -0.03430 -0.13891 -0.17362 -1.63937 D6 2.76304 -0.00600 -0.02732 -0.13518 -0.16416 2.59888 D7 0.01003 -0.00148 -0.00243 -0.01537 -0.01781 -0.00778 D8 -2.54017 -0.00645 -0.03189 -0.13020 -0.16549 -2.70565 D9 2.57549 0.00557 0.03027 0.10963 0.14137 2.71686 D10 0.02530 0.00060 0.00081 -0.00520 -0.00630 0.01899 D11 -1.14219 0.00053 0.00370 0.01351 0.01655 -1.12564 D12 2.95107 0.00122 0.00285 0.02640 0.02871 2.97979 D13 0.88867 0.00150 0.00511 0.03091 0.03556 0.92423 D14 3.07168 -0.00067 0.00192 -0.00993 -0.00809 3.06358 D15 0.88176 0.00003 0.00107 0.00296 0.00407 0.88582 D16 -1.18065 0.00031 0.00333 0.00747 0.01092 -1.16973 D17 0.83833 0.00083 0.00312 0.02279 0.02642 0.86475 D18 -1.35159 0.00152 0.00227 0.03568 0.03858 -1.31301 D19 2.86918 0.00180 0.00453 0.04019 0.04543 2.91462 D20 -1.14466 0.00727 0.03319 0.07375 0.10636 -1.03830 D21 2.99811 0.00605 0.02605 0.08097 0.10638 3.10449 D22 1.02214 -0.00078 -0.00794 -0.00303 -0.00972 1.01242 D23 0.90995 0.00804 0.03401 0.09871 0.13188 1.04183 D24 -1.23047 0.00682 0.02688 0.10593 0.13190 -1.09857 D25 3.07675 -0.00001 -0.00711 0.02193 0.01579 3.09254 D26 -3.06531 0.00683 0.03640 0.05991 0.09508 -2.97023 D27 1.07745 0.00561 0.02927 0.06712 0.09510 1.17255 D28 -0.89851 -0.00122 -0.00472 -0.01688 -0.02101 -0.91952 D29 3.12952 0.00088 0.00100 0.00989 0.01118 3.14070 D30 -0.62694 0.00808 0.03407 0.14576 0.17926 -0.44769 D31 -0.99933 0.00126 0.00065 0.01436 0.01483 -0.98450 D32 1.52739 0.00847 0.03372 0.15023 0.18290 1.71029 D33 0.93039 0.00094 0.00025 0.01893 0.01924 0.94963 D34 -2.82607 0.00814 0.03332 0.15480 0.18731 -2.63876 D35 2.89584 0.00016 0.00206 0.00925 0.01164 2.90747 D36 -1.35378 -0.00012 -0.00017 0.01016 0.01038 -1.34339 D37 0.83211 -0.00060 0.00111 -0.00373 -0.00225 0.82986 D38 -1.19765 0.00038 0.00229 0.00855 0.01078 -1.18686 D39 0.83593 0.00009 0.00006 0.00946 0.00953 0.84546 D40 3.02182 -0.00039 0.00134 -0.00443 -0.00311 3.01871 D41 0.79770 0.00228 0.00631 0.03518 0.04128 0.83899 D42 2.83128 0.00200 0.00408 0.03609 0.04003 2.87130 D43 -1.26602 0.00151 0.00536 0.02220 0.02739 -1.23863 D44 1.31312 0.00089 0.00788 -0.00632 0.00185 1.31497 D45 -0.78701 -0.00124 -0.00143 -0.02127 -0.02335 -0.81036 D46 -2.90715 0.00088 0.00586 -0.00197 0.00241 -2.90474 D47 -0.94596 0.00194 0.00715 0.01437 0.02238 -0.92358 D48 -3.04609 -0.00019 -0.00217 -0.00057 -0.00281 -3.04890 D49 1.11695 0.00193 0.00513 0.01873 0.02295 1.13990 D50 -2.98740 0.00165 0.00427 0.00448 0.00955 -2.97785 D51 1.19565 -0.00048 -0.00504 -0.01047 -0.01564 1.18001 D52 -0.92449 0.00164 0.00225 0.00883 0.01011 -0.91438 D53 0.22453 -0.00101 -0.00539 -0.01536 -0.02039 0.20415 D54 2.43778 -0.00150 -0.00562 -0.02721 -0.03267 2.40510 D55 -1.76916 -0.00220 -0.00853 -0.03652 -0.04491 -1.81408 D56 -1.81901 -0.00143 -0.00858 -0.02551 -0.03383 -1.85283 D57 0.39424 -0.00192 -0.00882 -0.03735 -0.04611 0.34812 D58 2.47048 -0.00262 -0.01172 -0.04666 -0.05835 2.41213 D59 2.40901 -0.00140 -0.00620 -0.02911 -0.03513 2.37388 D60 -1.66094 -0.00189 -0.00644 -0.04095 -0.04741 -1.70835 D61 0.41531 -0.00260 -0.00935 -0.05026 -0.05965 0.35566 D62 2.77099 -0.00062 0.00523 0.05711 0.06461 2.83560 D63 -0.27181 0.00123 0.00451 0.02141 0.02486 -0.24695 D64 2.64258 -0.00695 -0.02166 -0.08523 -0.10424 2.53834 D65 -1.38864 -0.00904 -0.03381 -0.11427 -0.14916 -1.53781 D66 0.38863 0.00060 0.00508 -0.00563 -0.00236 0.38627 D67 -0.37866 -0.00739 -0.02293 -0.13912 -0.15864 -0.53731 D68 1.87330 -0.00948 -0.03507 -0.16816 -0.20357 1.66973 D69 -2.63262 0.00015 0.00382 -0.05952 -0.05677 -2.68938 D70 2.89325 0.00437 0.03593 0.08861 0.12491 3.01816 D71 0.03562 -0.00187 -0.01526 -0.02730 -0.04147 -0.00584 D72 -1.91951 -0.00134 0.01692 -0.00130 0.01671 -1.90280 D73 0.20528 0.00150 0.02397 0.01732 0.04219 0.24747 D74 2.30497 -0.00133 0.00619 -0.00304 0.00355 2.30851 D75 1.52664 -0.00676 -0.03792 -0.12271 -0.16053 1.36611 D76 -2.63176 -0.00392 -0.03088 -0.10409 -0.13505 -2.76680 D77 -0.53206 -0.00675 -0.04866 -0.12445 -0.17370 -0.70576 D78 -0.18632 0.00206 0.00776 0.02446 0.03226 -0.15406 D79 -2.61649 0.00799 0.01479 0.07967 0.09400 -2.52248 D80 1.75363 0.00538 0.02961 0.04914 0.07802 1.83165 D81 2.08038 -0.00664 -0.02016 -0.06428 -0.08338 1.99699 D82 -0.34979 -0.00071 -0.01312 -0.00907 -0.02164 -0.37143 D83 -2.26286 -0.00332 0.00170 -0.03959 -0.03763 -2.30048 D84 -2.34668 0.00103 0.00937 0.00328 0.01182 -2.33486 D85 1.50634 0.00697 0.01641 0.05849 0.07356 1.57990 D86 -0.40673 0.00436 0.03123 0.02796 0.05758 -0.34915 Item Value Threshold Converged? Maximum Force 0.026373 0.000450 NO RMS Force 0.004918 0.000300 NO Maximum Displacement 0.469947 0.001800 NO RMS Displacement 0.078239 0.001200 NO Predicted change in Energy=-2.936271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850335 0.413991 -0.506133 2 6 0 -0.386326 0.437183 -0.076187 3 6 0 -1.445039 2.780396 -0.614640 4 6 0 -2.386071 1.616269 -0.785926 5 1 0 -2.483025 -0.421461 -0.211340 6 1 0 -3.460957 1.760927 -0.699969 7 1 0 -1.887410 3.753440 -0.844676 8 1 0 -0.003183 -0.582431 0.010651 9 6 0 -0.913694 2.725344 0.879247 10 1 0 -0.058085 3.406110 0.947970 11 1 0 -1.665028 3.093801 1.582113 12 6 0 -0.450655 1.273569 1.236459 13 1 0 0.486442 1.278950 1.802931 14 1 0 -1.207471 0.799138 1.868664 15 6 0 0.283272 0.500564 -2.544665 16 6 0 0.065583 2.785286 -2.935440 17 8 0 0.287629 1.543655 -3.534416 18 8 0 0.153831 3.810803 -3.561333 19 8 0 0.144682 -0.654579 -2.842893 20 6 0 0.391911 1.167298 -1.165452 21 1 0 1.471747 1.281425 -0.947025 22 6 0 -0.115914 2.615498 -1.427056 23 1 0 0.541064 3.384490 -1.015467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526012 0.000000 3 C 2.403313 2.627061 0.000000 4 C 1.345648 2.427540 1.506676 0.000000 5 H 1.088660 2.269732 3.389979 2.119408 0.000000 6 H 2.108533 3.405107 2.260648 1.087977 2.440886 7 H 3.356769 3.720401 1.093353 2.195362 4.264465 8 H 2.161456 1.092681 3.711946 3.338708 2.494957 9 C 2.852880 2.535084 1.586523 2.484098 3.681652 10 H 3.778803 3.157716 2.181034 3.410198 4.677033 11 H 3.402424 3.382699 2.229874 2.882813 4.030218 12 C 2.394704 1.557793 2.585710 2.820163 3.016584 13 H 3.397124 2.236376 3.439419 3.881661 3.970695 14 H 2.490236 2.141900 3.185690 3.017226 2.728245 15 C 2.952183 2.558469 3.451042 3.385757 3.734559 16 C 3.898117 3.727351 2.769137 3.463758 4.919284 17 O 3.875246 3.692946 3.613414 3.835120 4.751951 18 O 4.988914 4.880505 3.507296 4.355453 6.007289 19 O 3.253058 3.021354 4.392195 3.973987 3.726159 20 C 2.455573 1.524867 2.505966 2.839507 3.420489 21 H 3.461655 2.218905 3.296215 3.875672 4.368212 22 C 2.950076 2.577407 1.566456 2.561859 4.037858 23 H 3.847346 3.229383 2.114283 3.427450 4.927169 6 7 8 9 10 6 H 0.000000 7 H 2.543049 0.000000 8 H 4.237040 4.804338 0.000000 9 C 3.148424 2.230922 3.539048 0.000000 10 H 4.123333 2.584695 4.097565 1.095552 0.000000 11 H 3.195280 2.524654 4.329654 1.092833 1.755545 12 C 3.612367 3.541913 2.268826 1.565138 2.187480 13 H 4.698805 4.332216 2.629969 2.214865 2.356327 14 H 3.549805 4.068467 2.609839 2.185296 2.994172 15 C 4.360122 4.264155 2.790084 4.255061 4.556010 16 C 4.299201 3.020397 4.475008 3.938835 3.934666 17 O 4.704593 4.104710 4.143949 4.724404 4.866215 18 O 5.045403 3.398556 5.664294 4.694315 4.532384 19 O 4.840188 5.249085 2.858283 5.137934 5.558863 20 C 3.926024 3.462128 2.144963 2.883211 3.111484 21 H 4.962109 4.171962 2.562522 3.333242 3.231977 22 C 3.528209 2.184554 3.508056 2.442858 2.503830 23 H 4.330320 2.462271 4.133471 2.478051 2.052933 11 12 13 14 15 11 H 0.000000 12 C 2.215271 0.000000 13 H 2.823344 1.095020 0.000000 14 H 2.357318 1.094321 1.761783 0.000000 15 C 5.248909 3.928496 4.421397 4.667862 0.000000 16 C 4.847523 4.467274 4.989823 5.352091 2.328100 17 O 5.691633 4.835211 5.347604 5.655343 1.437938 18 O 5.502488 5.460932 5.941064 6.356740 3.465264 19 O 6.075037 4.551186 5.043710 5.112767 1.201042 20 C 3.935928 2.547624 2.971986 3.449555 1.535762 21 H 4.418212 2.909174 2.921145 3.916492 2.138848 22 C 3.418132 3.001190 3.547113 3.918218 2.425148 23 H 3.420345 3.242015 3.518472 4.249662 3.274436 16 17 18 19 20 16 C 0.000000 17 O 1.396325 0.000000 18 O 1.204663 2.271252 0.000000 19 O 3.442019 2.308868 4.522817 0.000000 20 C 2.420173 2.400940 3.575619 2.488808 0.000000 21 H 2.862288 2.857533 3.869013 3.017206 1.107601 22 C 1.528723 2.398470 2.461027 3.572941 1.556794 23 H 2.066743 3.130176 2.610197 4.450919 2.227258 21 22 23 21 H 0.000000 22 C 2.128579 0.000000 23 H 2.300812 1.091958 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 -1.364869 1.001029 1.088599 2 6 0 -1.264602 1.099214 -0.430946 3 6 0 -0.874237 -1.295305 0.576698 4 6 0 -1.158739 -0.226528 1.599855 5 1 0 -1.944653 1.741426 1.637090 6 1 0 -1.590331 -0.488854 2.563498 7 1 0 -0.707052 -2.289459 0.999933 8 1 0 -1.323180 2.144014 -0.745451 9 6 0 -2.094151 -1.296293 -0.437631 10 1 0 -1.794267 -1.887014 -1.310186 11 1 0 -2.967839 -1.792625 -0.007973 12 6 0 -2.423855 0.165328 -0.889975 13 1 0 -2.632729 0.215883 -1.963700 14 1 0 -3.322832 0.509593 -0.369531 15 6 0 1.276133 1.290133 -0.198613 16 6 0 1.809239 -0.969371 -0.024002 17 8 0 2.312720 0.329794 0.067660 18 8 0 2.532727 -1.930583 0.038046 19 8 0 1.384870 2.443409 0.118617 20 6 0 0.095708 0.537639 -0.830209 21 1 0 0.272140 0.521186 -1.923544 22 6 0 0.320457 -0.932239 -0.369173 23 1 0 0.241702 -1.656755 -1.182343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008925 0.8394619 0.6319733 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5802114870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.14D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.006760 -0.014715 -0.004529 Ang= -1.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.731337852 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0095 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 -0.004087101 0.007218408 0.010994561 2 6 -0.014858709 -0.003693111 -0.010900933 3 6 0.006977318 0.004440188 -0.005695507 4 6 0.000639994 -0.006195039 0.015476437 5 1 0.002588993 -0.004270330 -0.009404688 6 1 -0.000366141 0.002305894 -0.011737244 7 1 -0.001970122 -0.000511541 0.001933227 8 1 0.002282143 0.001496262 0.007588079 9 6 0.003098414 -0.001749594 -0.003852830 10 1 -0.000960466 0.001627847 0.002192339 11 1 -0.002565286 -0.001944764 -0.000884947 12 6 -0.003347198 0.003056567 -0.001819386 13 1 0.002310840 0.000452188 -0.002330968 14 1 0.002392626 -0.000330065 0.002768860 15 6 -0.009540356 0.007460545 -0.008124806 16 6 -0.003754479 0.001278801 -0.004314692 17 8 -0.002846404 -0.010876580 0.015495196 18 8 -0.004865538 -0.010134522 0.004978150 19 8 0.007537472 0.015350849 0.002824025 20 6 0.018679463 0.012950982 -0.011938927 21 1 -0.003855163 -0.009914458 0.001910492 22 6 0.002005472 -0.006293086 0.004618474 23 1 0.004504229 -0.001725440 0.000225089 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679463 RMS 0.006890835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019891383 RMS 0.003375834 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= -2.59D-02 DEPred=-2.94D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-01 DXNew= 4.0363D+00 2.4489D+00 Trust test= 8.82D-01 RLast= 8.16D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00283 0.00398 0.00553 0.00731 Eigenvalues --- 0.01184 0.01279 0.01654 0.02022 0.02147 Eigenvalues --- 0.02764 0.03593 0.03916 0.04038 0.04433 Eigenvalues --- 0.04558 0.04808 0.05057 0.05142 0.05462 Eigenvalues --- 0.05932 0.06338 0.07379 0.07538 0.07835 Eigenvalues --- 0.08069 0.08298 0.08461 0.08979 0.10133 Eigenvalues --- 0.11652 0.12471 0.13118 0.14092 0.14819 Eigenvalues --- 0.15428 0.17513 0.18298 0.22350 0.22739 Eigenvalues --- 0.24389 0.24700 0.25024 0.25872 0.26599 Eigenvalues --- 0.26976 0.28280 0.29234 0.29526 0.30827 Eigenvalues --- 0.36846 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37235 0.37379 Eigenvalues --- 0.42421 0.71888 0.93269 RFO step: Lambda=-2.65974286D-02 EMin= 2.38278748D-03 Quartic linear search produced a step of 0.70858. Iteration 1 RMS(Cart)= 0.10154513 RMS(Int)= 0.01256346 Iteration 2 RMS(Cart)= 0.01151203 RMS(Int)= 0.00306232 Iteration 3 RMS(Cart)= 0.00021466 RMS(Int)= 0.00305285 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00305285 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00305285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88374 -0.00079 -0.00122 -0.00736 -0.00838 2.87537 R2 2.54291 -0.00391 -0.00183 -0.01230 -0.01236 2.53054 R3 2.05727 -0.00078 -0.00542 -0.00295 -0.00837 2.04890 R4 2.06487 0.00001 -0.00367 -0.00014 -0.00381 2.06106 R5 2.94380 0.00017 0.00602 0.00244 0.00750 2.95130 R6 2.88158 0.00472 0.00467 0.01954 0.02581 2.90740 R7 2.84721 0.00085 0.01003 0.00487 0.01622 2.86342 R8 2.06614 -0.00006 -0.00449 -0.00065 -0.00514 2.06100 R9 2.99809 -0.00277 -0.01700 -0.01720 -0.03497 2.96313 R10 2.96017 -0.00459 -0.02510 -0.01995 -0.04604 2.91413 R11 2.05598 -0.00026 -0.00463 -0.00130 -0.00594 2.05004 R12 2.07029 0.00040 -0.00266 0.00106 -0.00160 2.06869 R13 2.06515 0.00054 -0.00320 0.00167 -0.00153 2.06362 R14 2.95768 -0.00096 -0.01214 -0.00794 -0.02262 2.93506 R15 2.06929 0.00077 -0.00246 0.00246 0.00001 2.06929 R16 2.06797 0.00009 -0.00304 0.00015 -0.00289 2.06508 R17 2.71731 -0.01989 0.08759 -0.22705 -0.14037 2.57693 R18 2.26964 -0.01634 0.01597 -0.02998 -0.01401 2.25563 R19 2.90217 -0.00901 0.03670 -0.05217 -0.01450 2.88767 R20 2.63867 -0.00542 0.02242 -0.06426 -0.04359 2.59509 R21 2.27648 -0.01157 -0.01509 -0.01875 -0.03384 2.24265 R22 2.88887 -0.00509 0.00743 -0.07271 -0.06557 2.82329 R23 2.09306 -0.00440 -0.02160 -0.01550 -0.03710 2.05596 R24 2.94191 -0.01060 0.00647 -0.03741 -0.02858 2.91333 R25 2.06350 0.00158 0.00287 0.00555 0.00842 2.07192 A1 2.01192 -0.00064 -0.00809 -0.00954 -0.01905 1.99287 A2 2.08624 0.00094 0.02780 0.01811 0.03249 2.11873 A3 2.10665 0.00147 0.03132 0.02965 0.04698 2.15363 A4 1.92262 0.00040 0.01365 0.02152 0.03508 1.95770 A5 1.77823 0.00165 0.00864 0.02319 0.03304 1.81127 A6 1.87093 -0.00023 0.00615 0.00022 0.00721 1.87813 A7 2.03590 -0.00140 -0.01055 -0.03621 -0.04837 1.98753 A8 1.90139 0.00095 -0.00287 0.00787 0.00161 1.90300 A9 1.94542 -0.00125 -0.01163 -0.01245 -0.02331 1.92212 A10 1.99435 -0.00101 -0.00541 -0.01857 -0.02531 1.96904 A11 1.86441 0.00148 0.00969 0.01260 0.02379 1.88820 A12 1.97105 -0.00172 -0.02558 -0.02275 -0.04680 1.92425 A13 1.94389 0.00011 -0.00083 0.00564 0.00368 1.94757 A14 1.90484 0.00140 0.01536 0.01393 0.02790 1.93274 A15 1.77269 -0.00016 0.00819 0.01299 0.02114 1.79383 A16 2.00207 0.00019 0.00869 0.00393 0.01062 2.01269 A17 2.08944 0.00252 0.04209 0.03900 0.06692 2.15636 A18 2.10058 -0.00069 0.00485 0.00499 -0.00754 2.09304 A19 1.87451 -0.00008 0.00627 0.00116 0.00790 1.88241 A20 1.94298 0.00022 -0.00469 -0.00146 -0.00626 1.93672 A21 1.92429 -0.00051 -0.00377 -0.00603 -0.01074 1.91355 A22 1.86198 -0.00001 -0.00173 0.00434 0.00256 1.86454 A23 1.90818 0.00056 0.00683 0.01007 0.01743 1.92561 A24 1.94910 -0.00014 -0.00212 -0.00706 -0.00937 1.93973 A25 1.89433 -0.00050 0.01262 0.00403 0.01567 1.91000 A26 1.98581 -0.00024 -0.00904 -0.00947 -0.01836 1.96746 A27 1.85729 0.00021 0.00776 0.00347 0.01126 1.86855 A28 1.94624 0.00024 -0.00916 -0.00383 -0.01227 1.93398 A29 1.90645 0.00065 0.00287 0.00873 0.01097 1.91742 A30 1.87037 -0.00031 -0.00396 -0.00191 -0.00585 1.86452 A31 2.12601 -0.00302 0.03105 -0.02192 0.00702 2.13302 A32 1.87864 0.00346 0.01860 0.02718 0.04769 1.92633 A33 2.27668 -0.00046 -0.04691 -0.00382 -0.05286 2.22382 A34 2.12052 -0.00001 0.00195 -0.00544 -0.00866 2.11187 A35 1.92131 -0.00127 0.01041 -0.00487 0.00252 1.92383 A36 2.23431 0.00130 0.01178 0.00556 0.01230 2.24661 A37 1.92762 0.00038 -0.03580 0.03279 -0.00169 1.92593 A38 1.97964 -0.00171 -0.03845 -0.01045 -0.05656 1.92308 A39 1.98891 0.00053 -0.02867 0.00303 -0.02515 1.96375 A40 1.98118 -0.00234 -0.02203 -0.01806 -0.04280 1.93838 A41 1.86586 0.00097 0.04106 -0.00114 0.04008 1.90594 A42 1.80274 -0.00035 -0.02436 -0.01205 -0.04146 1.76128 A43 1.82896 0.00330 0.09025 0.04143 0.13185 1.96081 A44 2.21527 -0.00625 -0.06354 -0.08040 -0.14493 2.07034 A45 1.86247 0.00418 0.02409 0.02211 0.04617 1.90863 A46 1.81406 0.00093 0.03003 0.01747 0.05070 1.86477 A47 1.80328 -0.00131 0.02799 -0.01253 0.01791 1.82119 A48 1.79493 0.00367 0.00887 0.06109 0.07291 1.86785 A49 1.97742 -0.00144 -0.03777 -0.00622 -0.04765 1.92977 D1 -3.02086 -0.00079 -0.01093 -0.03106 -0.04141 -3.06227 D2 1.09048 -0.00031 -0.01025 -0.01292 -0.02267 1.06782 D3 -0.95445 0.00043 -0.00355 -0.00965 -0.01482 -0.96927 D4 0.53247 -0.00554 -0.12370 -0.13307 -0.25719 0.27528 D5 -1.63937 -0.00506 -0.12302 -0.11494 -0.23844 -1.87781 D6 2.59888 -0.00432 -0.11632 -0.11166 -0.23060 2.36828 D7 -0.00778 -0.00057 -0.01262 -0.00291 -0.01525 -0.02304 D8 -2.70565 -0.00495 -0.11726 -0.11328 -0.23887 -2.94452 D9 2.71686 0.00410 0.10017 0.09730 0.20128 2.91815 D10 0.01899 -0.00028 -0.00447 -0.01307 -0.02233 -0.00334 D11 -1.12564 0.00067 0.01173 0.02066 0.03180 -1.09384 D12 2.97979 0.00091 0.02035 0.02932 0.04893 3.02872 D13 0.92423 0.00128 0.02520 0.03475 0.05921 0.98344 D14 3.06358 -0.00023 -0.00574 -0.00298 -0.00766 3.05592 D15 0.88582 0.00000 0.00288 0.00569 0.00947 0.89529 D16 -1.16973 0.00038 0.00773 0.01111 0.01975 -1.14998 D17 0.86475 0.00076 0.01872 0.02803 0.04744 0.91219 D18 -1.31301 0.00100 0.02734 0.03669 0.06457 -1.24844 D19 2.91462 0.00137 0.03219 0.04211 0.07485 2.98947 D20 -1.03830 0.00362 0.07537 0.03602 0.11054 -0.92776 D21 3.10449 0.00326 0.07538 0.04356 0.11951 -3.05919 D22 1.01242 0.00026 -0.00689 -0.00009 -0.00355 1.00887 D23 1.04183 0.00448 0.09345 0.06604 0.15776 1.19959 D24 -1.09857 0.00412 0.09346 0.07359 0.16673 -0.93184 D25 3.09254 0.00112 0.01119 0.02994 0.04368 3.13622 D26 -2.97023 0.00240 0.06737 0.01457 0.07922 -2.89101 D27 1.17255 0.00204 0.06739 0.02212 0.08820 1.26075 D28 -0.91952 -0.00096 -0.01488 -0.02153 -0.03486 -0.95438 D29 3.14070 -0.00042 0.00792 -0.00441 0.00533 -3.13715 D30 -0.44769 0.00489 0.12702 0.11610 0.24061 -0.20708 D31 -0.98450 0.00015 0.01051 -0.00013 0.01056 -0.97395 D32 1.71029 0.00546 0.12960 0.12038 0.24583 1.95613 D33 0.94963 -0.00003 0.01363 0.01144 0.02555 0.97518 D34 -2.63876 0.00527 0.13272 0.13195 0.26082 -2.37794 D35 2.90747 0.00030 0.00825 0.02066 0.03005 2.93752 D36 -1.34339 0.00035 0.00736 0.02578 0.03436 -1.30903 D37 0.82986 -0.00004 -0.00160 0.01123 0.01041 0.84027 D38 -1.18686 0.00013 0.00764 0.00978 0.01724 -1.16962 D39 0.84546 0.00018 0.00675 0.01489 0.02155 0.86701 D40 3.01871 -0.00021 -0.00220 0.00035 -0.00240 3.01631 D41 0.83899 0.00171 0.02925 0.03516 0.06309 0.90208 D42 2.87130 0.00176 0.02836 0.04028 0.06741 2.93871 D43 -1.23863 0.00137 0.01941 0.02574 0.04345 -1.19518 D44 1.31497 -0.00253 0.00131 -0.08020 -0.07891 1.23606 D45 -0.81036 0.00008 -0.01654 -0.01930 -0.03750 -0.84785 D46 -2.90474 -0.00065 0.00171 -0.03093 -0.03221 -2.93695 D47 -0.92358 -0.00098 0.01586 -0.04909 -0.03196 -0.95553 D48 -3.04890 0.00163 -0.00199 0.01181 0.00946 -3.03945 D49 1.13990 0.00089 0.01626 0.00018 0.01475 1.15464 D50 -2.97785 -0.00161 0.00677 -0.06775 -0.05974 -3.03759 D51 1.18001 0.00100 -0.01108 -0.00685 -0.01833 1.16168 D52 -0.91438 0.00026 0.00717 -0.01848 -0.01304 -0.92742 D53 0.20415 -0.00116 -0.01445 -0.02861 -0.04257 0.16158 D54 2.40510 -0.00165 -0.02315 -0.04051 -0.06333 2.34177 D55 -1.81408 -0.00148 -0.03183 -0.03965 -0.07113 -1.88520 D56 -1.85283 -0.00109 -0.02397 -0.03252 -0.05630 -1.90914 D57 0.34812 -0.00159 -0.03268 -0.04441 -0.07707 0.27105 D58 2.41213 -0.00141 -0.04135 -0.04355 -0.08486 2.32727 D59 2.37388 -0.00135 -0.02489 -0.03999 -0.06478 2.30910 D60 -1.70835 -0.00185 -0.03360 -0.05189 -0.08555 -1.79390 D61 0.35566 -0.00167 -0.04227 -0.05103 -0.09334 0.26232 D62 2.83560 0.00023 0.04578 0.02102 0.07209 2.90768 D63 -0.24695 0.00051 0.01762 -0.00182 0.01622 -0.23073 D64 2.53834 -0.00511 -0.07386 -0.08405 -0.15316 2.38518 D65 -1.53781 -0.00488 -0.10569 -0.08830 -0.19496 -1.73277 D66 0.38627 -0.00103 -0.00167 -0.04782 -0.05080 0.33547 D67 -0.53731 -0.00470 -0.11241 -0.10888 -0.21572 -0.75303 D68 1.66973 -0.00447 -0.14425 -0.11313 -0.25752 1.41221 D69 -2.68938 -0.00062 -0.04022 -0.07265 -0.11336 -2.80274 D70 3.01816 0.00098 0.08851 0.00897 0.09550 3.11365 D71 -0.00584 0.00066 -0.02938 0.04796 0.01927 0.01342 D72 -1.90280 -0.00167 0.01184 -0.03395 -0.02546 -1.92825 D73 0.24747 -0.00174 0.02990 -0.07691 -0.04714 0.20032 D74 2.30851 -0.00240 0.00251 -0.06473 -0.06219 2.24632 D75 1.36611 -0.00188 -0.11375 0.00928 -0.10733 1.25878 D76 -2.76680 -0.00196 -0.09569 -0.03368 -0.12902 -2.89582 D77 -0.70576 -0.00261 -0.12308 -0.02150 -0.14407 -0.84982 D78 -0.15406 0.00045 0.02286 0.02086 0.04301 -0.11106 D79 -2.52248 0.00631 0.06661 0.11373 0.17962 -2.34286 D80 1.83165 0.00335 0.05528 0.05202 0.10591 1.93756 D81 1.99699 -0.00322 -0.05908 -0.01038 -0.06959 1.92740 D82 -0.37143 0.00263 -0.01533 0.08249 0.06703 -0.30440 D83 -2.30048 -0.00033 -0.02666 0.02078 -0.00668 -2.30717 D84 -2.33486 -0.00111 0.00838 -0.00128 0.00707 -2.32780 D85 1.57990 0.00475 0.05213 0.09159 0.14368 1.72359 D86 -0.34915 0.00179 0.04080 0.02989 0.06997 -0.27918 Item Value Threshold Converged? Maximum Force 0.019891 0.000450 NO RMS Force 0.003376 0.000300 NO Maximum Displacement 0.669701 0.001800 NO RMS Displacement 0.107247 0.001200 NO Predicted change in Energy=-2.151292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827410 0.438251 -0.554285 2 6 0 -0.385980 0.447653 -0.067058 3 6 0 -1.371585 2.807993 -0.589589 4 6 0 -2.319457 1.651599 -0.835142 5 1 0 -2.440560 -0.453417 -0.486958 6 1 0 -3.370721 1.843817 -1.021591 7 1 0 -1.814669 3.775830 -0.827177 8 1 0 0.006676 -0.559783 0.075919 9 6 0 -0.895646 2.742185 0.903005 10 1 0 -0.060683 3.440396 1.020135 11 1 0 -1.684713 3.076532 1.579835 12 6 0 -0.441658 1.296252 1.242857 13 1 0 0.511137 1.304383 1.782478 14 1 0 -1.173990 0.822240 1.901036 15 6 0 0.231289 0.539406 -2.503258 16 6 0 -0.089159 2.733892 -2.862758 17 8 0 0.095442 1.508000 -3.453482 18 8 0 -0.200559 3.717368 -3.517555 19 8 0 0.167656 -0.623186 -2.766095 20 6 0 0.459959 1.169699 -1.130121 21 1 0 1.523161 1.150418 -0.900105 22 6 0 -0.060926 2.599888 -1.375025 23 1 0 0.655367 3.340251 -0.999651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521578 0.000000 3 C 2.413441 2.610682 0.000000 4 C 1.339105 2.403700 1.515258 0.000000 5 H 1.084232 2.282442 3.433662 2.137052 0.000000 6 H 2.139112 3.430611 2.261153 1.084835 2.535413 7 H 3.348741 3.700770 1.090633 2.183400 4.288825 8 H 2.181077 1.090664 3.699245 3.336335 2.513385 9 C 2.880970 2.542766 1.568020 2.497553 3.811907 10 H 3.822695 3.200675 2.170163 3.426939 4.805926 11 H 3.396374 3.363030 2.208294 2.874969 4.159745 12 C 2.426147 1.561761 2.551075 2.823204 3.170049 13 H 3.417520 2.227013 3.381151 3.871015 4.117368 14 H 2.569631 2.152828 3.191468 3.080032 2.988982 15 C 2.836718 2.514858 3.373102 3.244363 3.491409 16 C 3.690600 3.623663 2.611016 3.202626 4.618707 17 O 3.639652 3.581058 3.470451 3.564838 4.367921 18 O 4.709588 4.757242 3.281958 3.994055 5.621172 19 O 3.162126 2.956012 4.345046 3.884451 3.467863 20 C 2.469546 1.538527 2.516095 2.836264 3.385436 21 H 3.442833 2.198332 3.350154 3.875709 4.295819 22 C 2.909768 2.539400 1.542091 2.508324 3.971648 23 H 3.845014 3.212672 2.135411 3.424644 4.923366 6 7 8 9 10 6 H 0.000000 7 H 2.488327 0.000000 8 H 4.288197 4.788572 0.000000 9 C 3.261463 2.215075 3.521540 0.000000 10 H 4.204054 2.569348 4.110658 1.094706 0.000000 11 H 3.336110 2.509904 4.283147 1.092023 1.755886 12 C 3.742588 3.509773 2.237769 1.553167 2.189087 13 H 4.818985 4.281089 2.577196 2.195400 2.338952 14 H 3.796182 4.071525 2.575851 2.181680 2.978285 15 C 4.107469 4.179668 2.812618 4.210088 4.573323 16 C 3.866624 2.864717 4.415122 3.851164 3.946747 17 O 4.247488 3.960941 4.091489 4.635132 4.875631 18 O 4.448591 3.137977 5.590172 4.579899 4.548286 19 O 4.652903 5.200034 2.847276 5.091034 5.558810 20 C 3.891057 3.472410 2.156642 2.905852 3.170289 21 H 4.944254 4.247260 2.485385 3.411093 3.382290 22 C 3.413401 2.181420 3.477546 2.430314 2.538355 23 H 4.295251 2.514071 4.097306 2.526544 2.145295 11 12 13 14 15 11 H 0.000000 12 C 2.197303 0.000000 13 H 2.829016 1.095023 0.000000 14 H 2.333633 1.092794 1.756750 0.000000 15 C 5.174913 3.880599 4.362457 4.631696 0.000000 16 C 4.732846 4.364303 4.897149 5.246428 2.246708 17 O 5.564488 4.731692 5.256381 5.545502 1.363655 18 O 5.347595 5.346162 5.866801 6.220166 3.363738 19 O 6.000524 4.486335 4.952072 5.066693 1.193630 20 C 3.947087 2.541644 2.916161 3.460987 1.528091 21 H 4.488929 2.911026 2.871263 3.902399 2.147642 22 C 3.405154 2.949191 3.460551 3.889925 2.367252 23 H 3.492746 3.226490 3.450479 4.254517 3.207087 16 17 18 19 20 16 C 0.000000 17 O 1.373260 0.000000 18 O 1.186758 2.230029 0.000000 19 O 3.368274 2.240462 4.420485 0.000000 20 C 2.397970 2.375990 3.553413 2.444644 0.000000 21 H 2.993155 2.947198 4.051110 2.909463 1.087969 22 C 1.494023 2.353009 2.420474 3.517887 1.541668 23 H 2.095986 3.113188 2.686012 4.366579 2.183232 21 22 23 21 H 0.000000 22 C 2.199055 0.000000 23 H 2.357615 1.096412 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 -1.162000 0.964802 1.200986 2 6 0 -1.225509 1.157180 -0.307045 3 6 0 -0.848905 -1.310153 0.458525 4 6 0 -0.952591 -0.301105 1.584170 5 1 0 -1.454959 1.754319 1.883919 6 1 0 -1.055318 -0.642148 2.608868 7 1 0 -0.683011 -2.327076 0.816055 8 1 0 -1.317387 2.207992 -0.584352 9 6 0 -2.150139 -1.209253 -0.410552 10 1 0 -1.984336 -1.778981 -1.330498 11 1 0 -2.997567 -1.672035 0.099558 12 6 0 -2.441612 0.279641 -0.743066 13 1 0 -2.691902 0.399884 -1.802298 14 1 0 -3.307150 0.624943 -0.172270 15 6 0 1.286800 1.213907 -0.209083 16 6 0 1.682395 -0.994945 -0.098758 17 8 0 2.221308 0.258080 0.060443 18 8 0 2.341654 -1.968699 0.061163 19 8 0 1.446294 2.360102 0.083409 20 6 0 0.075565 0.592764 -0.903457 21 1 0 0.150977 0.763572 -1.975285 22 6 0 0.256377 -0.892637 -0.532472 23 1 0 0.144321 -1.527538 -1.419300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212115 0.8905886 0.6672278 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.4186311317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.018323 -0.021156 0.017567 Ang= -3.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.747702854 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0087 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 0.001055105 0.003424217 0.005401358 2 6 -0.007699011 0.000076179 0.000412816 3 6 -0.001130412 -0.003752126 0.002495645 4 6 -0.002759624 0.003084817 0.007619181 5 1 0.001128671 -0.002658194 -0.004994577 6 1 -0.000682124 -0.000846403 -0.004973909 7 1 0.000040390 0.001545005 -0.000344276 8 1 -0.000510275 -0.000712270 0.003871980 9 6 -0.001871953 -0.000569138 -0.001638776 10 1 0.000046131 0.001446656 0.001545935 11 1 -0.002290226 -0.000525264 -0.000168850 12 6 0.001284674 -0.001039780 -0.000292004 13 1 0.002297321 -0.000736816 -0.001762757 14 1 0.000818065 -0.000737031 0.002166443 15 6 0.008951907 -0.011542219 0.012868707 16 6 -0.000754486 -0.000764017 0.001953231 17 8 -0.002997118 -0.002598941 -0.011340100 18 8 -0.004752093 0.020233416 -0.011952431 19 8 0.001658439 -0.010549606 -0.005109613 20 6 -0.013381116 0.002330423 -0.009089769 21 1 0.005017616 -0.000605062 0.001469893 22 6 0.017321175 0.003254054 0.015414910 23 1 -0.000791060 0.002242099 -0.003553038 ------------------------------------------------------------------- Cartesian Forces: Max 0.020233416 RMS 0.005915441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023804364 RMS 0.003461362 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= -1.64D-02 DEPred=-2.15D-02 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 4.1185D+00 3.1686D+00 Trust test= 7.61D-01 RLast= 1.06D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00338 0.00533 0.00682 Eigenvalues --- 0.01012 0.01195 0.01460 0.02049 0.02347 Eigenvalues --- 0.02836 0.03626 0.04188 0.04366 0.04535 Eigenvalues --- 0.04709 0.05002 0.05077 0.05152 0.05507 Eigenvalues --- 0.06128 0.06166 0.07126 0.07691 0.07835 Eigenvalues --- 0.08022 0.08413 0.08744 0.08913 0.09915 Eigenvalues --- 0.11654 0.12341 0.13862 0.14923 0.15661 Eigenvalues --- 0.15895 0.18120 0.20190 0.22387 0.23461 Eigenvalues --- 0.24312 0.24638 0.25024 0.26554 0.26598 Eigenvalues --- 0.27035 0.28549 0.29508 0.29712 0.32067 Eigenvalues --- 0.37127 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37234 0.37450 Eigenvalues --- 0.42482 0.75470 0.94540 RFO step: Lambda=-1.24781855D-02 EMin= 2.37490704D-03 Quartic linear search produced a step of 0.04451. Iteration 1 RMS(Cart)= 0.05581093 RMS(Int)= 0.00235471 Iteration 2 RMS(Cart)= 0.00261318 RMS(Int)= 0.00082961 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00082960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87537 -0.00182 -0.00037 -0.00789 -0.00805 2.86732 R2 2.53054 0.00093 -0.00055 -0.00182 -0.00169 2.52886 R3 2.04890 0.00124 -0.00037 0.00221 0.00184 2.05074 R4 2.06106 0.00098 -0.00017 0.00196 0.00179 2.06284 R5 2.95130 -0.00114 0.00033 -0.00370 -0.00354 2.94776 R6 2.90740 0.00642 0.00115 0.02366 0.02459 2.93199 R7 2.86342 0.00043 0.00072 -0.00017 0.00090 2.86433 R8 2.06100 0.00143 -0.00023 0.00297 0.00274 2.06374 R9 2.96313 -0.00041 -0.00156 -0.00752 -0.00909 2.95404 R10 2.91413 0.00664 -0.00205 0.02054 0.01845 2.93258 R11 2.05004 0.00137 -0.00026 0.00287 0.00260 2.05265 R12 2.06869 0.00113 -0.00007 0.00246 0.00239 2.07109 R13 2.06362 0.00139 -0.00007 0.00334 0.00327 2.06689 R14 2.93506 0.00175 -0.00101 0.00163 0.00028 2.93534 R15 2.06929 0.00113 0.00000 0.00279 0.00279 2.07208 R16 2.06508 0.00107 -0.00013 0.00209 0.00196 2.06704 R17 2.57693 0.01597 -0.00625 0.05613 0.04991 2.62685 R18 2.25563 0.01132 -0.00062 0.01202 0.01140 2.26703 R19 2.88767 0.00402 -0.00065 -0.00838 -0.00976 2.87792 R20 2.59509 0.01520 -0.00194 0.07120 0.06995 2.66503 R21 2.24265 0.02380 -0.00151 0.02820 0.02669 2.26934 R22 2.82329 0.01274 -0.00292 0.08553 0.08306 2.90635 R23 2.05596 0.00523 -0.00165 0.00962 0.00797 2.06393 R24 2.91333 0.00413 -0.00127 0.00327 0.00128 2.91461 R25 2.07192 -0.00022 0.00037 -0.00004 0.00034 2.07226 A1 1.99287 0.00062 -0.00085 -0.00130 -0.00243 1.99044 A2 2.11873 -0.00049 0.00145 0.00661 0.00403 2.12276 A3 2.15363 0.00012 0.00209 0.01584 0.01400 2.16763 A4 1.95770 0.00088 0.00156 0.00965 0.01116 1.96886 A5 1.81127 0.00046 0.00147 0.02225 0.02396 1.83523 A6 1.87813 -0.00091 0.00032 -0.00657 -0.00605 1.87209 A7 1.98753 -0.00207 -0.00215 -0.03196 -0.03413 1.95341 A8 1.90300 -0.00019 0.00007 0.00805 0.00781 1.91081 A9 1.92212 0.00193 -0.00104 -0.00020 -0.00147 1.92064 A10 1.96904 -0.00004 -0.00113 -0.01095 -0.01244 1.95660 A11 1.88820 -0.00065 0.00106 -0.00060 0.00063 1.88883 A12 1.92425 0.00039 -0.00208 -0.00035 -0.00214 1.92211 A13 1.94757 0.00009 0.00016 0.00282 0.00302 1.95059 A14 1.93274 -0.00151 0.00124 -0.00919 -0.00823 1.92451 A15 1.79383 0.00191 0.00094 0.02133 0.02208 1.81592 A16 2.01269 -0.00040 0.00047 -0.00524 -0.00538 2.00731 A17 2.15636 -0.00076 0.00298 0.01177 0.01025 2.16661 A18 2.09304 0.00153 -0.00034 0.01827 0.01344 2.10648 A19 1.88241 -0.00040 0.00035 0.00075 0.00132 1.88373 A20 1.93672 0.00011 -0.00028 -0.00195 -0.00221 1.93451 A21 1.91355 0.00010 -0.00048 -0.00344 -0.00432 1.90922 A22 1.86454 0.00001 0.00011 0.00079 0.00084 1.86538 A23 1.92561 0.00016 0.00078 0.00289 0.00372 1.92933 A24 1.93973 0.00000 -0.00042 0.00112 0.00087 1.94060 A25 1.91000 -0.00009 0.00070 0.00013 0.00027 1.91027 A26 1.96746 -0.00082 -0.00082 -0.01281 -0.01354 1.95392 A27 1.86855 -0.00016 0.00050 0.00081 0.00154 1.87008 A28 1.93398 0.00105 -0.00055 0.00760 0.00734 1.94131 A29 1.91742 0.00007 0.00049 0.00502 0.00551 1.92293 A30 1.86452 -0.00007 -0.00026 -0.00063 -0.00102 1.86350 A31 2.13302 -0.00062 0.00031 -0.01532 -0.01389 2.11914 A32 1.92633 -0.00391 0.00212 -0.00611 -0.00636 1.91997 A33 2.22382 0.00453 -0.00235 0.02138 0.02016 2.24398 A34 2.11187 0.00424 -0.00039 0.01860 0.01837 2.13023 A35 1.92383 -0.00533 0.00011 -0.01580 -0.01652 1.90731 A36 2.24661 0.00110 0.00055 -0.00173 -0.00104 2.24557 A37 1.92593 0.00250 -0.00008 0.01178 0.01010 1.93603 A38 1.92308 -0.00181 -0.00252 0.00398 0.00197 1.92505 A39 1.96375 0.00138 -0.00112 0.00113 -0.00042 1.96333 A40 1.93838 -0.00067 -0.00191 -0.00773 -0.00965 1.92873 A41 1.90594 -0.00227 0.00178 -0.03536 -0.03353 1.87241 A42 1.76128 0.00596 -0.00185 0.06129 0.05807 1.81935 A43 1.96081 -0.00230 0.00587 -0.01821 -0.01212 1.94869 A44 2.07034 -0.00242 -0.00645 -0.04237 -0.04897 2.02137 A45 1.90863 -0.00226 0.00205 -0.00753 -0.00548 1.90315 A46 1.86477 0.00135 0.00226 0.01311 0.01509 1.87986 A47 1.82119 0.00220 0.00080 -0.00694 -0.00803 1.81315 A48 1.86785 -0.00082 0.00325 0.01171 0.01578 1.88363 A49 1.92977 0.00227 -0.00212 0.03749 0.03484 1.96461 D1 -3.06227 -0.00189 -0.00184 -0.03462 -0.03621 -3.09848 D2 1.06782 -0.00017 -0.00101 -0.01558 -0.01658 1.05124 D3 -0.96927 -0.00219 -0.00066 -0.02316 -0.02377 -0.99304 D4 0.27528 -0.00328 -0.01145 -0.15043 -0.16144 0.11384 D5 -1.87781 -0.00156 -0.01061 -0.13139 -0.14182 -2.01963 D6 2.36828 -0.00357 -0.01026 -0.13897 -0.14900 2.21927 D7 -0.02304 0.00042 -0.00068 0.01155 0.01088 -0.01216 D8 -2.94452 -0.00171 -0.01063 -0.11814 -0.12918 -3.07370 D9 2.91815 0.00177 0.00896 0.12876 0.13847 3.05662 D10 -0.00334 -0.00036 -0.00099 -0.00093 -0.00159 -0.00493 D11 -1.09384 0.00087 0.00142 0.03303 0.03430 -1.05954 D12 3.02872 0.00017 0.00218 0.03213 0.03413 3.06284 D13 0.98344 0.00081 0.00264 0.03956 0.04192 1.02536 D14 3.05592 0.00065 -0.00034 0.02423 0.02428 3.08020 D15 0.89529 -0.00006 0.00042 0.02333 0.02411 0.91940 D16 -1.14998 0.00059 0.00088 0.03076 0.03190 -1.11808 D17 0.91219 0.00092 0.00211 0.03690 0.03919 0.95138 D18 -1.24844 0.00021 0.00287 0.03600 0.03902 -1.20942 D19 2.98947 0.00086 0.00333 0.04343 0.04682 3.03629 D20 -0.92776 -0.00340 0.00492 -0.05563 -0.04992 -0.97768 D21 -3.05919 -0.00014 0.00532 -0.01382 -0.00819 -3.06738 D22 1.00887 0.00239 -0.00016 0.01596 0.01590 1.02478 D23 1.19959 -0.00299 0.00702 -0.04318 -0.03545 1.16414 D24 -0.93184 0.00027 0.00742 -0.00136 0.00628 -0.92556 D25 3.13622 0.00280 0.00194 0.02842 0.03038 -3.11659 D26 -2.89101 -0.00441 0.00353 -0.07820 -0.07414 -2.96514 D27 1.26075 -0.00115 0.00393 -0.03639 -0.03241 1.22834 D28 -0.95438 0.00138 -0.00155 -0.00660 -0.00831 -0.96269 D29 -3.13715 -0.00005 0.00024 -0.01367 -0.01345 3.13259 D30 -0.20708 0.00170 0.01071 0.11022 0.12104 -0.08604 D31 -0.97395 -0.00044 0.00047 -0.01794 -0.01752 -0.99147 D32 1.95613 0.00131 0.01094 0.10595 0.11696 2.07308 D33 0.97518 0.00166 0.00114 0.00668 0.00778 0.98296 D34 -2.37794 0.00341 0.01161 0.13057 0.14226 -2.23567 D35 2.93752 0.00088 0.00134 0.03682 0.03844 2.97596 D36 -1.30903 0.00071 0.00153 0.03714 0.03901 -1.27002 D37 0.84027 0.00086 0.00046 0.03486 0.03566 0.87592 D38 -1.16962 0.00042 0.00077 0.02440 0.02513 -1.14449 D39 0.86701 0.00026 0.00096 0.02472 0.02570 0.89271 D40 3.01631 0.00041 -0.00011 0.02244 0.02235 3.03866 D41 0.90208 -0.00021 0.00281 0.02721 0.02980 0.93188 D42 2.93871 -0.00038 0.00300 0.02752 0.03037 2.96908 D43 -1.19518 -0.00023 0.00193 0.02525 0.02702 -1.16816 D44 1.23606 -0.00036 -0.00351 -0.05375 -0.05758 1.17848 D45 -0.84785 0.00027 -0.00167 -0.00811 -0.01012 -0.85797 D46 -2.93695 -0.00199 -0.00143 -0.05630 -0.05789 -2.99484 D47 -0.95553 0.00050 -0.00142 -0.03271 -0.03427 -0.98980 D48 -3.03945 0.00113 0.00042 0.01293 0.01320 -3.02625 D49 1.15464 -0.00113 0.00066 -0.03525 -0.03457 1.12007 D50 -3.03759 0.00004 -0.00266 -0.04363 -0.04630 -3.08389 D51 1.16168 0.00067 -0.00082 0.00201 0.00117 1.16285 D52 -0.92742 -0.00159 -0.00058 -0.04618 -0.04660 -0.97402 D53 0.16158 -0.00128 -0.00189 -0.04419 -0.04593 0.11565 D54 2.34177 -0.00167 -0.00282 -0.05516 -0.05793 2.28384 D55 -1.88520 -0.00107 -0.00317 -0.04818 -0.05120 -1.93640 D56 -1.90914 -0.00095 -0.00251 -0.04476 -0.04714 -1.95628 D57 0.27105 -0.00134 -0.00343 -0.05572 -0.05914 0.21191 D58 2.32727 -0.00075 -0.00378 -0.04875 -0.05241 2.27486 D59 2.30910 -0.00107 -0.00288 -0.04830 -0.05113 2.25797 D60 -1.79390 -0.00145 -0.00381 -0.05926 -0.06313 -1.85702 D61 0.26232 -0.00086 -0.00415 -0.05229 -0.05640 0.20592 D62 2.90768 0.00110 0.00321 0.07492 0.07759 2.98527 D63 -0.23073 0.00258 0.00072 0.08792 0.08769 -0.14304 D64 2.38518 -0.00195 -0.00682 -0.08521 -0.09190 2.29328 D65 -1.73277 -0.00297 -0.00868 -0.10513 -0.11329 -1.84606 D66 0.33547 -0.00351 -0.00226 -0.10953 -0.11279 0.22268 D67 -0.75303 -0.00037 -0.00960 -0.07127 -0.08080 -0.83383 D68 1.41221 -0.00138 -0.01146 -0.09120 -0.10218 1.31003 D69 -2.80274 -0.00193 -0.00505 -0.09560 -0.10168 -2.90442 D70 3.11365 0.00071 0.00425 0.01046 0.01534 3.12899 D71 0.01342 0.00059 0.00086 -0.01466 -0.01401 -0.00058 D72 -1.92825 -0.00023 -0.00113 -0.01950 -0.02044 -1.94869 D73 0.20032 -0.00297 -0.00210 -0.06212 -0.06275 0.13757 D74 2.24632 0.00030 -0.00277 -0.01759 -0.01967 2.22665 D75 1.25878 -0.00043 -0.00478 -0.04767 -0.05284 1.20594 D76 -2.89582 -0.00317 -0.00574 -0.09028 -0.09515 -2.99097 D77 -0.84982 0.00009 -0.00641 -0.04576 -0.05207 -0.90190 D78 -0.11106 -0.00152 0.00191 -0.00203 0.00000 -0.11106 D79 -2.34286 0.00136 0.00799 0.05848 0.06675 -2.27611 D80 1.93756 0.00011 0.00471 0.03153 0.03641 1.97396 D81 1.92740 -0.00072 -0.00310 0.03178 0.02961 1.95701 D82 -0.30440 0.00216 0.00298 0.09229 0.09637 -0.20803 D83 -2.30717 0.00090 -0.00030 0.06534 0.06602 -2.24114 D84 -2.32780 -0.00101 0.00031 0.01710 0.01747 -2.31033 D85 1.72359 0.00187 0.00640 0.07761 0.08422 1.80781 D86 -0.27918 0.00062 0.00311 0.05067 0.05388 -0.22530 Item Value Threshold Converged? Maximum Force 0.023804 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.325962 0.001800 NO RMS Displacement 0.055895 0.001200 NO Predicted change in Energy=-8.506557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847728 0.473838 -0.560895 2 6 0 -0.415666 0.455564 -0.059771 3 6 0 -1.345389 2.829892 -0.554038 4 6 0 -2.318442 1.699030 -0.821944 5 1 0 -2.439347 -0.433566 -0.626275 6 1 0 -3.339140 1.907087 -1.129755 7 1 0 -1.774216 3.805867 -0.791166 8 1 0 -0.038153 -0.555227 0.105752 9 6 0 -0.894048 2.742748 0.940057 10 1 0 -0.068429 3.448827 1.084838 11 1 0 -1.700685 3.055856 1.609085 12 6 0 -0.433422 1.293323 1.255936 13 1 0 0.540834 1.287082 1.759022 14 1 0 -1.142570 0.811726 1.935374 15 6 0 0.279561 0.491957 -2.484897 16 6 0 -0.160031 2.720830 -2.885427 17 8 0 0.035676 1.449186 -3.462916 18 8 0 -0.373051 3.697232 -3.551296 19 8 0 0.315307 -0.677577 -2.749665 20 6 0 0.455707 1.164574 -1.129955 21 1 0 1.520488 1.134362 -0.888714 22 6 0 -0.035687 2.608872 -1.356582 23 1 0 0.691401 3.358187 -1.021348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517320 0.000000 3 C 2.409021 2.597329 0.000000 4 C 1.338213 2.397431 1.515736 0.000000 5 H 1.085205 2.281834 3.442691 2.144964 0.000000 6 H 2.145254 3.434892 2.271137 1.086213 2.557690 7 H 3.340786 3.688513 1.092085 2.176210 4.294460 8 H 2.185853 1.091610 3.688254 3.337965 2.513244 9 C 2.882762 2.541597 1.563209 2.494573 3.863977 10 H 3.837304 3.223402 2.167861 3.429310 4.860261 11 H 3.375981 3.346322 2.203723 2.851754 4.209338 12 C 2.443909 1.559885 2.543371 2.834693 3.247861 13 H 3.427625 2.216827 3.359814 3.873829 4.187094 14 H 2.615870 2.153102 3.211121 3.126146 3.129605 15 C 2.868356 2.523073 3.440147 3.312409 3.421041 16 C 3.647018 3.630580 2.617698 3.156070 4.499918 17 O 3.594474 3.573848 3.503607 3.546693 4.209160 18 O 4.637612 4.764554 3.268222 3.902144 5.467067 19 O 3.285603 3.008963 4.458814 4.037450 3.486609 20 C 2.471186 1.551541 2.519705 2.841904 3.345009 21 H 3.447989 2.212826 3.346652 3.880811 4.267032 22 C 2.911182 2.542211 1.551852 2.514880 3.945549 23 H 3.870227 3.251991 2.155455 3.442632 4.933057 6 7 8 9 10 6 H 0.000000 7 H 2.483746 0.000000 8 H 4.299533 4.778862 0.000000 9 C 3.310729 2.214057 3.507886 0.000000 10 H 4.240157 2.560582 4.122132 1.095973 0.000000 11 H 3.391968 2.515776 4.250169 1.093753 1.758840 12 C 3.809386 3.507311 2.212758 1.553315 2.192872 13 H 4.876847 4.266989 2.542171 2.201944 2.344966 14 H 3.926799 4.098521 2.536891 2.186610 2.971782 15 C 4.115094 4.250732 2.812294 4.263065 4.648352 16 C 3.721733 2.858116 4.437854 3.895329 4.037496 17 O 4.128281 3.995986 4.093716 4.682292 4.969051 18 O 4.226840 3.097319 5.618680 4.621118 4.652767 19 O 4.760208 5.320065 2.879810 5.174477 5.646049 20 C 3.866807 3.473294 2.174531 2.932137 3.224568 21 H 4.926580 4.242821 2.504602 3.429474 3.431663 22 C 3.384783 2.185172 3.485677 2.455454 2.582078 23 H 4.285172 2.516479 4.137319 2.596059 2.240887 11 12 13 14 15 11 H 0.000000 12 C 2.199361 0.000000 13 H 2.859274 1.096499 0.000000 14 H 2.335396 1.093830 1.758100 0.000000 15 C 5.220693 3.891576 4.325660 4.654407 0.000000 16 C 4.763034 4.389010 4.910983 5.277327 2.306846 17 O 5.596564 4.744672 5.248819 5.562028 1.390068 18 O 5.366890 5.375119 5.902838 6.246748 3.440479 19 O 6.082881 4.526575 4.923313 5.127672 1.199663 20 C 3.966020 2.549432 2.892827 3.474944 1.522927 21 H 4.506338 2.905607 2.827287 3.895053 2.121411 22 C 3.430334 2.951967 3.433146 3.910485 2.419463 23 H 3.568284 3.273364 3.470246 4.311626 3.244512 16 17 18 19 20 16 C 0.000000 17 O 1.410274 0.000000 18 O 1.200884 2.286609 0.000000 19 O 3.434174 2.260540 4.500601 0.000000 20 C 2.425438 2.387496 3.600569 2.456968 0.000000 21 H 3.054159 2.988360 4.152486 2.863341 1.092184 22 C 1.537974 2.405537 2.472876 3.586729 1.542344 23 H 2.146147 3.167887 2.765618 4.406349 2.208910 21 22 23 21 H 0.000000 22 C 2.194256 0.000000 23 H 2.377052 1.096590 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 -1.089619 0.888563 1.290818 2 6 0 -1.192989 1.201534 -0.190271 3 6 0 -0.911993 -1.322935 0.352144 4 6 0 -0.936439 -0.412533 1.563765 5 1 0 -1.203220 1.660687 2.044866 6 1 0 -0.906130 -0.825228 2.568068 7 1 0 -0.776141 -2.370799 0.628143 8 1 0 -1.274192 2.271255 -0.392051 9 6 0 -2.234251 -1.102165 -0.451920 10 1 0 -2.139433 -1.628796 -1.408385 11 1 0 -3.086433 -1.545150 0.071383 12 6 0 -2.447804 0.418517 -0.685816 13 1 0 -2.674304 0.630508 -1.737514 14 1 0 -3.301324 0.773917 -0.101301 15 6 0 1.329880 1.224524 -0.212720 16 6 0 1.647455 -1.058835 -0.129325 17 8 0 2.228553 0.207608 0.088206 18 8 0 2.253854 -2.078637 0.056167 19 8 0 1.569301 2.369597 0.053129 20 6 0 0.085138 0.642441 -0.869305 21 1 0 0.134536 0.887278 -1.932546 22 6 0 0.204384 -0.876385 -0.628946 23 1 0 0.090410 -1.458572 -1.551215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898105 0.8857153 0.6572741 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.7544524379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 -0.021517 -0.006185 0.017960 Ang= -3.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754319380 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0093 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 0.001094744 0.000365031 0.001183194 2 6 -0.002587762 0.000167156 0.002216698 3 6 -0.003228389 -0.001408449 0.001339640 4 6 -0.000805519 0.002340971 0.001372419 5 1 0.000445214 -0.000738540 -0.001906111 6 1 0.000187577 -0.000547694 -0.001472677 7 1 0.000842623 0.001186151 0.000445830 8 1 -0.000912185 -0.000613920 0.000754456 9 6 0.000334633 0.000890248 -0.001513510 10 1 -0.000088463 0.000800607 0.001656907 11 1 -0.001300706 -0.000496600 -0.001143731 12 6 0.001374713 -0.000740232 -0.000725209 13 1 0.001095915 -0.000103556 -0.001919437 14 1 0.000855056 -0.000232867 0.001318599 15 6 -0.000554695 -0.002010380 -0.003333472 16 6 -0.000540253 -0.000766163 0.001919523 17 8 -0.002492261 0.010267876 0.004824473 18 8 0.000915610 -0.009645891 0.003991029 19 8 0.002177980 0.003460252 0.000587402 20 6 -0.004600471 0.001117898 -0.001221540 21 1 0.002390113 -0.001152504 0.003535435 22 6 0.005614482 -0.002022810 -0.008839622 23 1 -0.000217954 -0.000116585 -0.003070297 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267876 RMS 0.002735377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010497470 RMS 0.001633081 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= -6.62D-03 DEPred=-8.51D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 5.0454D+00 1.8566D+00 Trust test= 7.78D-01 RLast= 6.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00254 0.00308 0.00523 0.00687 Eigenvalues --- 0.01100 0.01195 0.01419 0.02060 0.02329 Eigenvalues --- 0.02851 0.03631 0.04303 0.04426 0.04622 Eigenvalues --- 0.04669 0.04964 0.05024 0.05110 0.05430 Eigenvalues --- 0.05988 0.06413 0.07189 0.07721 0.07810 Eigenvalues --- 0.07971 0.08275 0.08826 0.09145 0.09952 Eigenvalues --- 0.11706 0.12312 0.14510 0.15268 0.15925 Eigenvalues --- 0.16008 0.18197 0.21747 0.22338 0.23779 Eigenvalues --- 0.24259 0.24647 0.25106 0.26596 0.26844 Eigenvalues --- 0.27328 0.28524 0.29151 0.29635 0.33936 Eigenvalues --- 0.36743 0.37223 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37252 0.37384 Eigenvalues --- 0.42383 0.79453 0.94743 RFO step: Lambda=-4.86415799D-03 EMin= 2.36384650D-03 Quartic linear search produced a step of 0.11047. Iteration 1 RMS(Cart)= 0.05440764 RMS(Int)= 0.00205979 Iteration 2 RMS(Cart)= 0.00232101 RMS(Int)= 0.00065489 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00065488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86732 -0.00062 -0.00089 -0.00185 -0.00280 2.86452 R2 2.52886 0.00099 -0.00019 0.00066 0.00031 2.52917 R3 2.05074 0.00049 0.00020 0.00174 0.00194 2.05268 R4 2.06284 0.00037 0.00020 0.00160 0.00180 2.06464 R5 2.94776 -0.00145 -0.00039 -0.00567 -0.00606 2.94170 R6 2.93199 0.00057 0.00272 0.00566 0.00835 2.94033 R7 2.86433 -0.00070 0.00010 -0.00446 -0.00443 2.85989 R8 2.06374 0.00063 0.00030 0.00245 0.00275 2.06649 R9 2.95404 -0.00033 -0.00100 -0.00314 -0.00395 2.95009 R10 2.93258 0.00236 0.00204 0.01208 0.01406 2.94663 R11 2.05265 0.00014 0.00029 0.00097 0.00126 2.05391 R12 2.07109 0.00067 0.00026 0.00268 0.00294 2.07403 R13 2.06689 0.00012 0.00036 0.00126 0.00162 2.06852 R14 2.93534 0.00174 0.00003 0.00473 0.00505 2.94039 R15 2.07208 0.00009 0.00031 0.00121 0.00152 2.07360 R16 2.06704 0.00037 0.00022 0.00172 0.00194 2.06898 R17 2.62685 -0.00116 0.00551 0.01459 0.02035 2.64719 R18 2.26703 -0.00344 0.00126 -0.01412 -0.01286 2.25417 R19 2.87792 -0.00009 -0.00108 -0.00264 -0.00481 2.87311 R20 2.66503 -0.01050 0.00773 -0.05741 -0.04846 2.61657 R21 2.26934 -0.01022 0.00295 -0.01403 -0.01108 2.25826 R22 2.90635 -0.00859 0.00918 -0.05896 -0.04920 2.85715 R23 2.06393 0.00314 0.00088 0.00943 0.01031 2.07424 R24 2.91461 -0.00214 0.00014 -0.00307 -0.00389 2.91072 R25 2.07226 -0.00116 0.00004 -0.00226 -0.00222 2.07004 A1 1.99044 0.00037 -0.00027 0.00403 0.00361 1.99405 A2 2.12276 -0.00028 0.00045 -0.00281 -0.00335 2.11941 A3 2.16763 -0.00005 0.00155 0.00138 0.00194 2.16957 A4 1.96886 -0.00031 0.00123 0.00027 0.00127 1.97012 A5 1.83523 0.00141 0.00265 0.02531 0.02800 1.86323 A6 1.87209 -0.00083 -0.00067 -0.00262 -0.00280 1.86928 A7 1.95341 -0.00005 -0.00377 -0.00795 -0.01151 1.94190 A8 1.91081 0.00062 0.00086 0.00581 0.00655 1.91736 A9 1.92064 -0.00090 -0.00016 -0.02098 -0.02170 1.89894 A10 1.95660 0.00011 -0.00137 0.00242 0.00071 1.95730 A11 1.88883 0.00090 0.00007 0.00336 0.00355 1.89237 A12 1.92211 -0.00022 -0.00024 -0.01003 -0.01006 1.91204 A13 1.95059 -0.00014 0.00033 -0.00414 -0.00351 1.94708 A14 1.92451 -0.00002 -0.00091 -0.00539 -0.00621 1.91830 A15 1.81592 -0.00069 0.00244 0.01447 0.01645 1.83237 A16 2.00731 -0.00039 -0.00059 -0.00461 -0.00546 2.00184 A17 2.16661 -0.00034 0.00113 0.00240 0.00246 2.16906 A18 2.10648 0.00078 0.00148 0.00519 0.00560 2.11207 A19 1.88373 0.00029 0.00015 0.00728 0.00760 1.89134 A20 1.93451 -0.00047 -0.00024 -0.01070 -0.01083 1.92368 A21 1.90922 0.00003 -0.00048 0.00169 0.00070 1.90992 A22 1.86538 -0.00003 0.00009 -0.00002 0.00001 1.86539 A23 1.92933 -0.00011 0.00041 0.00278 0.00327 1.93260 A24 1.94060 0.00029 0.00010 -0.00084 -0.00059 1.94001 A25 1.91027 -0.00027 0.00003 -0.00093 -0.00162 1.90866 A26 1.95392 -0.00052 -0.00150 -0.01425 -0.01556 1.93836 A27 1.87008 0.00008 0.00017 0.00577 0.00618 1.87626 A28 1.94131 0.00076 0.00081 0.00217 0.00319 1.94450 A29 1.92293 -0.00011 0.00061 0.00591 0.00661 1.92954 A30 1.86350 0.00004 -0.00011 0.00182 0.00159 1.86509 A31 2.11914 0.00100 -0.00153 0.00538 0.00561 2.12475 A32 1.91997 -0.00156 -0.00070 -0.00840 -0.01261 1.90736 A33 2.24398 0.00055 0.00223 0.00306 0.00703 2.25102 A34 2.13023 -0.00339 0.00203 -0.01653 -0.01484 2.11539 A35 1.90731 0.00204 -0.00182 0.01040 0.00689 1.91419 A36 2.24557 0.00135 -0.00011 0.00694 0.00639 2.25196 A37 1.93603 0.00106 0.00112 0.01350 0.01269 1.94872 A38 1.92505 0.00143 0.00022 0.02136 0.02334 1.94839 A39 1.96333 -0.00125 -0.00005 -0.01378 -0.01431 1.94903 A40 1.92873 0.00130 -0.00107 0.00297 0.00158 1.93031 A41 1.87241 0.00068 -0.00370 -0.00158 -0.00512 1.86729 A42 1.81935 -0.00241 0.00641 -0.00543 -0.00133 1.81802 A43 1.94869 0.00020 -0.00134 -0.00229 -0.00274 1.94595 A44 2.02137 -0.00093 -0.00541 -0.03386 -0.03898 1.98239 A45 1.90315 -0.00072 -0.00061 -0.00323 -0.00385 1.89930 A46 1.87986 0.00057 0.00167 0.00574 0.00685 1.88671 A47 1.81315 0.00130 -0.00089 0.01854 0.01630 1.82945 A48 1.88363 -0.00062 0.00174 -0.00087 0.00128 1.88490 A49 1.96461 0.00042 0.00385 0.01446 0.01852 1.98313 D1 -3.09848 -0.00003 -0.00400 -0.01331 -0.01704 -3.11551 D2 1.05124 -0.00072 -0.00183 -0.02057 -0.02255 1.02868 D3 -0.99304 0.00000 -0.00263 -0.00767 -0.01000 -1.00304 D4 0.11384 -0.00058 -0.01783 -0.05234 -0.06993 0.04391 D5 -2.01963 -0.00127 -0.01567 -0.05960 -0.07544 -2.09507 D6 2.21927 -0.00055 -0.01646 -0.04670 -0.06289 2.15638 D7 -0.01216 0.00036 0.00120 0.00999 0.01110 -0.00106 D8 -3.07370 -0.00035 -0.01427 -0.03280 -0.04724 -3.12094 D9 3.05662 0.00092 0.01530 0.04999 0.06549 3.12211 D10 -0.00493 0.00021 -0.00018 0.00719 0.00715 0.00223 D11 -1.05954 0.00118 0.00379 0.04121 0.04504 -1.01450 D12 3.06284 0.00076 0.00377 0.04900 0.05278 3.11562 D13 1.02536 0.00094 0.00463 0.05111 0.05568 1.08104 D14 3.08020 0.00067 0.00268 0.02897 0.03192 3.11212 D15 0.91940 0.00024 0.00266 0.03676 0.03965 0.95905 D16 -1.11808 0.00043 0.00352 0.03887 0.04255 -1.07553 D17 0.95138 0.00054 0.00433 0.04170 0.04601 0.99739 D18 -1.20942 0.00011 0.00431 0.04949 0.05374 -1.15568 D19 3.03629 0.00030 0.00517 0.05160 0.05664 3.09292 D20 -0.97768 0.00137 -0.00551 -0.02777 -0.03206 -1.00974 D21 -3.06738 0.00034 -0.00091 -0.03134 -0.03193 -3.09931 D22 1.02478 0.00003 0.00176 -0.02021 -0.01889 1.00589 D23 1.16414 0.00085 -0.00392 -0.02561 -0.02835 1.13579 D24 -0.92556 -0.00017 0.00069 -0.02917 -0.02822 -0.95378 D25 -3.11659 -0.00049 0.00336 -0.01805 -0.01518 -3.13176 D26 -2.96514 0.00061 -0.00819 -0.04562 -0.05256 -3.01770 D27 1.22834 -0.00042 -0.00358 -0.04919 -0.05243 1.17591 D28 -0.96269 -0.00073 -0.00092 -0.03806 -0.03939 -1.00207 D29 3.13259 -0.00002 -0.00149 -0.00482 -0.00651 3.12608 D30 -0.08604 0.00061 0.01337 0.03625 0.04959 -0.03645 D31 -0.99147 0.00052 -0.00194 -0.00609 -0.00798 -0.99945 D32 2.07308 0.00115 0.01292 0.03498 0.04812 2.12120 D33 0.98296 0.00008 0.00086 0.00768 0.00817 0.99113 D34 -2.23567 0.00071 0.01572 0.04875 0.06427 -2.17140 D35 2.97596 -0.00004 0.00425 0.03528 0.03963 3.01558 D36 -1.27002 -0.00017 0.00431 0.03362 0.03807 -1.23195 D37 0.87592 -0.00010 0.00394 0.02659 0.03066 0.90658 D38 -1.14449 0.00064 0.00278 0.03795 0.04067 -1.10382 D39 0.89271 0.00051 0.00284 0.03628 0.03912 0.93183 D40 3.03866 0.00058 0.00247 0.02925 0.03170 3.07036 D41 0.93188 0.00014 0.00329 0.03804 0.04127 0.97314 D42 2.96908 0.00001 0.00335 0.03638 0.03972 3.00880 D43 -1.16816 0.00009 0.00298 0.02935 0.03230 -1.13586 D44 1.17848 0.00010 -0.00636 -0.03267 -0.03975 1.13872 D45 -0.85797 -0.00045 -0.00112 -0.03271 -0.03377 -0.89174 D46 -2.99484 -0.00088 -0.00639 -0.05186 -0.05828 -3.05311 D47 -0.98980 0.00012 -0.00379 -0.02503 -0.02953 -1.01933 D48 -3.02625 -0.00044 0.00146 -0.02507 -0.02355 -3.04980 D49 1.12007 -0.00086 -0.00382 -0.04421 -0.04805 1.07202 D50 -3.08389 0.00068 -0.00511 -0.02570 -0.03163 -3.11552 D51 1.16285 0.00012 0.00013 -0.02574 -0.02564 1.13720 D52 -0.97402 -0.00031 -0.00515 -0.04489 -0.05015 -1.02417 D53 0.11565 -0.00052 -0.00507 -0.04116 -0.04617 0.06948 D54 2.28384 -0.00085 -0.00640 -0.05851 -0.06493 2.21891 D55 -1.93640 -0.00040 -0.00566 -0.05112 -0.05667 -1.99307 D56 -1.95628 -0.00083 -0.00521 -0.05284 -0.05798 -2.01426 D57 0.21191 -0.00115 -0.00653 -0.07019 -0.07674 0.13517 D58 2.27486 -0.00070 -0.00579 -0.06280 -0.06847 2.20638 D59 2.25797 -0.00090 -0.00565 -0.05408 -0.05973 2.19824 D60 -1.85702 -0.00123 -0.00697 -0.07143 -0.07850 -1.93552 D61 0.20592 -0.00078 -0.00623 -0.06403 -0.07023 0.13569 D62 2.98527 0.00044 0.00857 0.11108 0.12079 3.10606 D63 -0.14304 0.00064 0.00969 0.10808 0.11815 -0.02489 D64 2.29328 -0.00105 -0.01015 -0.11545 -0.12479 2.16849 D65 -1.84606 -0.00127 -0.01251 -0.12038 -0.13150 -1.97756 D66 0.22268 -0.00192 -0.01246 -0.12639 -0.13760 0.08508 D67 -0.83383 -0.00084 -0.00893 -0.11874 -0.12765 -0.96147 D68 1.31003 -0.00107 -0.01129 -0.12366 -0.13436 1.17567 D69 -2.90442 -0.00171 -0.01123 -0.12968 -0.14046 -3.04488 D70 3.12899 0.00036 0.00169 0.01904 0.01950 -3.13469 D71 -0.00058 0.00047 -0.00155 -0.04652 -0.04865 -0.04923 D72 -1.94869 -0.00060 -0.00226 -0.02027 -0.02227 -1.97096 D73 0.13757 -0.00111 -0.00693 -0.03029 -0.03750 0.10008 D74 2.22665 -0.00025 -0.00217 -0.00454 -0.00680 2.21985 D75 1.20594 -0.00043 -0.00584 -0.09122 -0.09713 1.10882 D76 -2.99097 -0.00095 -0.01051 -0.10124 -0.11235 -3.10333 D77 -0.90190 -0.00009 -0.00575 -0.07549 -0.08166 -0.98356 D78 -0.11106 0.00003 0.00000 0.03361 0.03378 -0.07728 D79 -2.27611 0.00075 0.00737 0.06460 0.07249 -2.20362 D80 1.97396 0.00052 0.00402 0.04776 0.05166 2.02562 D81 1.95701 0.00099 0.00327 0.05712 0.06134 2.01835 D82 -0.20803 0.00172 0.01065 0.08812 0.10005 -0.10799 D83 -2.24114 0.00149 0.00729 0.07127 0.07922 -2.16193 D84 -2.31033 0.00054 0.00193 0.05114 0.05331 -2.25702 D85 1.80781 0.00126 0.00930 0.08213 0.09202 1.89983 D86 -0.22530 0.00103 0.00595 0.06529 0.07119 -0.15411 Item Value Threshold Converged? Maximum Force 0.010497 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.355874 0.001800 NO RMS Displacement 0.054302 0.001200 NO Predicted change in Energy=-3.116185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872842 0.505736 -0.577569 2 6 0 -0.450726 0.452192 -0.055561 3 6 0 -1.323149 2.844752 -0.545319 4 6 0 -2.319604 1.741844 -0.829957 5 1 0 -2.462309 -0.397089 -0.709243 6 1 0 -3.319179 1.969670 -1.190868 7 1 0 -1.725121 3.834206 -0.780322 8 1 0 -0.100111 -0.567900 0.118135 9 6 0 -0.888139 2.742744 0.950493 10 1 0 -0.072502 3.456601 1.122879 11 1 0 -1.713544 3.039006 1.605559 12 6 0 -0.422336 1.289927 1.256174 13 1 0 0.576212 1.276730 1.710926 14 1 0 -1.101862 0.810139 1.968043 15 6 0 0.336025 0.480531 -2.475716 16 6 0 -0.215909 2.684974 -2.858809 17 8 0 -0.034657 1.436729 -3.429979 18 8 0 -0.541632 3.626440 -3.518823 19 8 0 0.503627 -0.664106 -2.766614 20 6 0 0.451970 1.148169 -1.114693 21 1 0 1.511435 1.113727 -0.829812 22 6 0 -0.019127 2.593551 -1.362520 23 1 0 0.716449 3.351093 -1.070984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515840 0.000000 3 C 2.402956 2.593323 0.000000 4 C 1.338379 2.399083 1.513390 0.000000 5 H 1.086233 2.279264 3.440071 2.147084 0.000000 6 H 2.147354 3.437976 2.273024 1.086881 2.562759 7 H 3.337910 3.686106 1.093540 2.175742 4.295620 8 H 2.186155 1.092561 3.685401 3.340651 2.508727 9 C 2.882502 2.539705 1.561120 2.494173 3.884751 10 H 3.852317 3.249346 2.172869 3.435612 4.890682 11 H 3.347966 3.323497 2.194635 2.825186 4.210191 12 C 2.466077 1.556681 2.544469 2.855836 3.297026 13 H 3.439404 2.203393 3.340195 3.880486 4.229834 14 H 2.677165 2.155709 3.241236 3.190577 3.236677 15 C 2.912506 2.544981 3.474022 3.369243 3.423641 16 C 3.563504 3.591469 2.569775 3.071037 4.377906 17 O 3.518795 3.539650 3.458902 3.474794 4.081518 18 O 4.490199 4.698755 3.172307 3.734018 5.269869 19 O 3.436285 3.083297 4.536887 4.184480 3.619510 20 C 2.471027 1.555957 2.520640 2.848710 3.323437 21 H 3.447696 2.210694 3.333504 3.882190 4.252969 22 C 2.900238 2.545552 1.559292 2.510224 3.916610 23 H 3.878652 3.285880 2.166256 3.444619 4.927903 6 7 8 9 10 6 H 0.000000 7 H 2.487180 0.000000 8 H 4.302923 4.777701 0.000000 9 C 3.330620 2.210780 3.503451 0.000000 10 H 4.255032 2.548707 4.148118 1.097530 0.000000 11 H 3.397285 2.514936 4.222009 1.094612 1.760791 12 C 3.852501 3.509690 2.202381 1.555985 2.198779 13 H 4.906592 4.247721 2.529240 2.207211 2.349142 14 H 4.029854 4.133636 2.514886 2.194550 2.962710 15 C 4.150769 4.286003 2.831517 4.284285 4.687619 16 C 3.594993 2.813995 4.410986 3.868594 4.058302 17 O 4.010702 3.953006 4.075775 4.650016 4.980947 18 O 3.984850 2.990519 5.569102 4.569002 4.668439 19 O 4.902407 5.398842 2.948819 5.230729 5.695639 20 C 3.860341 3.473662 2.183931 2.933183 3.257401 21 H 4.919129 4.228328 2.514668 3.403108 3.436702 22 C 3.362891 2.188286 3.491944 2.475373 2.631523 23 H 4.267200 2.505823 4.176037 2.651634 2.333797 11 12 13 14 15 11 H 0.000000 12 C 2.201946 0.000000 13 H 2.891315 1.097302 0.000000 14 H 2.339530 1.094856 1.760610 0.000000 15 C 5.234819 3.893230 4.268442 4.682217 0.000000 16 C 4.722164 4.349926 4.846967 5.253420 2.304552 17 O 5.544601 4.704453 5.179543 5.538068 1.400835 18 O 5.289400 5.317342 5.841318 6.192828 3.428571 19 O 6.143678 4.567108 4.880622 5.212290 1.192856 20 C 3.957839 2.530912 2.831270 3.468706 1.520384 21 H 4.476407 2.849887 2.712298 3.840505 2.119322 22 C 3.446589 2.952892 3.396251 3.930080 2.414579 23 H 3.628519 3.310725 3.472992 4.358714 3.218403 16 17 18 19 20 16 C 0.000000 17 O 1.384631 0.000000 18 O 1.195020 2.249389 0.000000 19 O 3.426743 2.267887 4.479640 0.000000 20 C 2.418630 2.383406 3.592898 2.452723 0.000000 21 H 3.093439 3.042302 4.214214 2.815593 1.097638 22 C 1.511940 2.369149 2.447348 3.585677 1.540286 23 H 2.123517 3.129506 2.765955 4.363746 2.219175 21 22 23 21 H 0.000000 22 C 2.194602 0.000000 23 H 2.386624 1.095416 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 -1.017508 0.800403 1.380960 2 6 0 -1.143597 1.256446 -0.059143 3 6 0 -0.965639 -1.313475 0.239459 4 6 0 -0.925137 -0.526286 1.531372 5 1 0 -1.022271 1.510858 2.202626 6 1 0 -0.847358 -1.029545 2.491576 7 1 0 -0.871629 -2.389637 0.409359 8 1 0 -1.191258 2.343494 -0.157855 9 6 0 -2.290092 -0.964523 -0.509644 10 1 0 -2.259788 -1.432568 -1.501908 11 1 0 -3.147613 -1.393758 0.018173 12 6 0 -2.423040 0.580821 -0.633438 13 1 0 -2.597277 0.885903 -1.672975 14 1 0 -3.276118 0.941261 -0.049442 15 6 0 1.396782 1.195536 -0.199472 16 6 0 1.561593 -1.102995 -0.175921 17 8 0 2.193381 0.090901 0.128477 18 8 0 2.086779 -2.154260 0.041089 19 8 0 1.751996 2.312805 0.020614 20 6 0 0.097485 0.710363 -0.822368 21 1 0 0.103679 1.034980 -1.870889 22 6 0 0.173456 -0.823642 -0.706014 23 1 0 0.066569 -1.342444 -1.664845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871417 0.8945088 0.6629422 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.6873969318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 -0.025229 -0.003910 0.024251 Ang= -4.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.756797154 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0091 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 0.000254816 -0.001083689 0.000789435 2 6 -0.000762967 0.000056457 0.000456302 3 6 -0.001909993 0.001746197 0.002328136 4 6 -0.000048159 0.001174929 -0.000449531 5 1 0.000023307 0.000105186 -0.000353978 6 1 0.000477314 -0.000542326 -0.000350887 7 1 0.001038131 0.000082898 0.000450970 8 1 -0.000540737 -0.000187934 -0.000577659 9 6 0.000776114 0.000679909 -0.001022871 10 1 -0.000571982 -0.000130077 0.000908188 11 1 -0.000493978 -0.000575500 -0.001062823 12 6 -0.000350183 0.000004603 -0.000952320 13 1 0.000164081 0.000200182 -0.001609765 14 1 0.000877495 0.000487441 0.000711556 15 6 -0.003614836 0.009865949 -0.001495466 16 6 -0.007126948 -0.006325234 0.000891655 17 8 0.004524979 -0.006929988 -0.000101214 18 8 0.000463691 0.006607962 -0.002586264 19 8 0.001293254 -0.005458681 -0.002250992 20 6 0.004440352 0.002247522 -0.000154777 21 1 -0.001094715 -0.001511682 0.002737801 22 6 0.001443891 0.000304627 0.003754957 23 1 0.000737072 -0.000818753 -0.000060453 ------------------------------------------------------------------- Cartesian Forces: Max 0.009865949 RMS 0.002532099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006512656 RMS 0.001095997 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= -2.48D-03 DEPred=-3.12D-03 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 5.0454D+00 1.7830D+00 Trust test= 7.95D-01 RLast= 5.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00239 0.00331 0.00519 0.00667 Eigenvalues --- 0.01187 0.01238 0.01422 0.02066 0.02277 Eigenvalues --- 0.02881 0.03643 0.04368 0.04458 0.04594 Eigenvalues --- 0.04727 0.04976 0.05021 0.05106 0.05519 Eigenvalues --- 0.05932 0.06488 0.07247 0.07753 0.07815 Eigenvalues --- 0.07874 0.08205 0.08746 0.09366 0.09941 Eigenvalues --- 0.11889 0.12326 0.15359 0.15883 0.15994 Eigenvalues --- 0.16445 0.18348 0.21489 0.22749 0.24028 Eigenvalues --- 0.24352 0.24753 0.25227 0.26643 0.26951 Eigenvalues --- 0.27759 0.28522 0.29061 0.29591 0.32980 Eigenvalues --- 0.36727 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37250 0.37371 Eigenvalues --- 0.42371 0.82387 0.97023 RFO step: Lambda=-3.80196361D-03 EMin= 2.02503570D-03 Quartic linear search produced a step of 0.04632. Iteration 1 RMS(Cart)= 0.04602238 RMS(Int)= 0.00274975 Iteration 2 RMS(Cart)= 0.00242416 RMS(Int)= 0.00181565 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00181565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00181565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86452 -0.00029 -0.00013 -0.00257 -0.00281 2.86171 R2 2.52917 0.00091 0.00001 0.00442 0.00416 2.53333 R3 2.05268 -0.00006 0.00009 -0.00171 -0.00162 2.05106 R4 2.06464 -0.00009 0.00008 -0.00160 -0.00152 2.06312 R5 2.94170 -0.00070 -0.00028 -0.00522 -0.00556 2.93614 R6 2.94033 -0.00029 0.00039 0.00319 0.00332 2.94365 R7 2.85989 0.00000 -0.00021 0.00002 -0.00031 2.85958 R8 2.06649 -0.00040 0.00013 -0.00211 -0.00198 2.06451 R9 2.95009 -0.00162 -0.00018 -0.01427 -0.01410 2.93599 R10 2.94663 0.00040 0.00065 0.00112 0.00192 2.94855 R11 2.05391 -0.00044 0.00006 -0.00316 -0.00310 2.05081 R12 2.07403 -0.00036 0.00014 -0.00129 -0.00115 2.07288 R13 2.06852 -0.00042 0.00008 -0.00247 -0.00240 2.06612 R14 2.94039 0.00003 0.00023 -0.00080 -0.00013 2.94025 R15 2.07360 -0.00051 0.00007 -0.00270 -0.00263 2.07097 R16 2.06898 -0.00030 0.00009 -0.00175 -0.00166 2.06732 R17 2.64719 -0.00433 0.00094 -0.01398 -0.01285 2.63434 R18 2.25417 0.00597 -0.00060 0.01335 0.01276 2.26693 R19 2.87311 0.00211 -0.00022 0.05084 0.04916 2.92226 R20 2.61657 0.00338 -0.00224 0.01098 0.01029 2.62686 R21 2.25826 0.00651 -0.00051 0.01573 0.01522 2.27348 R22 2.85715 0.00356 -0.00228 -0.02464 -0.02598 2.83117 R23 2.07424 -0.00030 0.00048 -0.00080 -0.00032 2.07392 R24 2.91072 -0.00090 -0.00018 -0.00148 -0.00283 2.90789 R25 2.07004 -0.00009 -0.00010 -0.00259 -0.00270 2.06734 A1 1.99405 -0.00016 0.00017 -0.00006 -0.00014 1.99392 A2 2.11941 0.00025 -0.00016 -0.00114 -0.00209 2.11732 A3 2.16957 -0.00008 0.00009 0.00219 0.00146 2.17103 A4 1.97012 -0.00035 0.00006 -0.00170 -0.00207 1.96805 A5 1.86323 0.00013 0.00130 0.02615 0.02759 1.89081 A6 1.86928 0.00055 -0.00013 0.00663 0.00698 1.87627 A7 1.94190 0.00071 -0.00053 -0.00008 -0.00047 1.94142 A8 1.91736 -0.00017 0.00030 0.00083 0.00117 1.91854 A9 1.89894 -0.00090 -0.00101 -0.03254 -0.03425 1.86470 A10 1.95730 0.00028 0.00003 0.00778 0.00740 1.96470 A11 1.89237 0.00070 0.00016 0.00756 0.00787 1.90025 A12 1.91204 -0.00064 -0.00047 -0.02247 -0.02254 1.88951 A13 1.94708 -0.00009 -0.00016 -0.00436 -0.00421 1.94287 A14 1.91830 0.00043 -0.00029 -0.00234 -0.00254 1.91576 A15 1.83237 -0.00077 0.00076 0.01372 0.01390 1.84627 A16 2.00184 0.00004 -0.00025 -0.00052 -0.00102 2.00083 A17 2.16906 -0.00046 0.00011 0.00157 0.00088 2.16994 A18 2.11207 0.00042 0.00026 0.00011 -0.00042 2.11165 A19 1.89134 0.00037 0.00035 0.01220 0.01265 1.90398 A20 1.92368 -0.00027 -0.00050 -0.01440 -0.01471 1.90896 A21 1.90992 -0.00026 0.00003 -0.00105 -0.00151 1.90842 A22 1.86539 0.00001 0.00000 -0.00086 -0.00088 1.86451 A23 1.93260 -0.00013 0.00015 0.00288 0.00318 1.93579 A24 1.94001 0.00030 -0.00003 0.00142 0.00139 1.94140 A25 1.90866 0.00071 -0.00007 0.00617 0.00512 1.91378 A26 1.93836 -0.00069 -0.00072 -0.02130 -0.02168 1.91668 A27 1.87626 0.00022 0.00029 0.01224 0.01270 1.88896 A28 1.94450 0.00003 0.00015 -0.00242 -0.00201 1.94249 A29 1.92954 -0.00050 0.00031 0.00446 0.00484 1.93438 A30 1.86509 0.00021 0.00007 0.00124 0.00125 1.86634 A31 2.12475 -0.00197 0.00026 0.00812 0.00754 2.13229 A32 1.90736 0.00228 -0.00058 -0.00047 -0.00542 1.90194 A33 2.25102 -0.00032 0.00033 -0.00650 -0.00678 2.24424 A34 2.11539 0.00181 -0.00069 0.00457 -0.00943 2.10596 A35 1.91419 0.00009 0.00032 0.01090 -0.00015 1.91404 A36 2.25196 -0.00176 0.00030 0.00037 -0.01216 2.23980 A37 1.94872 -0.00120 0.00059 -0.00028 0.00114 1.94986 A38 1.94839 0.00029 0.00108 0.01061 0.01246 1.96085 A39 1.94903 -0.00088 -0.00066 -0.04530 -0.04593 1.90310 A40 1.93031 -0.00050 0.00007 -0.00851 -0.00868 1.92163 A41 1.86729 0.00042 -0.00024 0.02054 0.02074 1.88802 A42 1.81802 -0.00027 -0.00006 -0.01473 -0.01610 1.80192 A43 1.94595 0.00105 -0.00013 0.04156 0.04170 1.98765 A44 1.98239 -0.00026 -0.00181 -0.04704 -0.04789 1.93450 A45 1.89930 0.00100 -0.00018 0.01135 0.01048 1.90978 A46 1.88671 -0.00033 0.00032 0.02042 0.02043 1.90714 A47 1.82945 -0.00082 0.00075 0.01811 0.01875 1.84820 A48 1.88490 0.00094 0.00006 0.00359 0.00370 1.88860 A49 1.98313 -0.00056 0.00086 -0.00892 -0.00794 1.97519 D1 -3.11551 0.00017 -0.00079 -0.00896 -0.00935 -3.12486 D2 1.02868 -0.00059 -0.00104 -0.02592 -0.02693 1.00175 D3 -1.00304 0.00011 -0.00046 -0.00447 -0.00441 -1.00745 D4 0.04391 -0.00007 -0.00324 -0.06817 -0.07119 -0.02727 D5 -2.09507 -0.00083 -0.00349 -0.08513 -0.08877 -2.18384 D6 2.15638 -0.00013 -0.00291 -0.06368 -0.06625 2.09013 D7 -0.00106 -0.00046 0.00051 0.00238 0.00285 0.00179 D8 -3.12094 -0.00049 -0.00219 -0.05837 -0.06083 3.10141 D9 3.12211 -0.00021 0.00303 0.06350 0.06683 -3.09424 D10 0.00223 -0.00024 0.00033 0.00275 0.00315 0.00538 D11 -1.01450 0.00033 0.00209 0.04652 0.04882 -0.96568 D12 3.11562 0.00026 0.00244 0.05966 0.06230 -3.10527 D13 1.08104 0.00025 0.00258 0.06258 0.06530 1.14634 D14 3.11212 0.00023 0.00148 0.03123 0.03288 -3.13818 D15 0.95905 0.00017 0.00184 0.04438 0.04636 1.00541 D16 -1.07553 0.00016 0.00197 0.04730 0.04937 -1.02617 D17 0.99739 0.00059 0.00213 0.05175 0.05370 1.05108 D18 -1.15568 0.00053 0.00249 0.06489 0.06717 -1.08851 D19 3.09292 0.00052 0.00262 0.06782 0.07018 -3.12008 D20 -1.00974 0.00026 -0.00148 -0.01415 -0.01442 -1.02416 D21 -3.09931 0.00014 -0.00148 -0.01662 -0.01770 -3.11701 D22 1.00589 -0.00020 -0.00087 -0.03117 -0.03219 0.97369 D23 1.13579 0.00008 -0.00131 -0.01155 -0.01182 1.12397 D24 -0.95378 -0.00005 -0.00131 -0.01403 -0.01510 -0.96888 D25 -3.13176 -0.00039 -0.00070 -0.02858 -0.02959 3.12183 D26 -3.01770 0.00028 -0.00243 -0.03192 -0.03294 -3.05064 D27 1.17591 0.00015 -0.00243 -0.03439 -0.03622 1.13969 D28 -1.00207 -0.00019 -0.00182 -0.04894 -0.05071 -1.05278 D29 3.12608 -0.00006 -0.00030 -0.00431 -0.00492 3.12117 D30 -0.03645 -0.00005 0.00230 0.05428 0.05645 0.02000 D31 -0.99945 0.00051 -0.00037 0.00073 0.00042 -0.99904 D32 2.12120 0.00053 0.00223 0.05933 0.06178 2.18298 D33 0.99113 -0.00035 0.00038 0.00927 0.00915 1.00028 D34 -2.17140 -0.00033 0.00298 0.06787 0.07051 -2.10089 D35 3.01558 -0.00041 0.00184 0.03485 0.03680 3.05238 D36 -1.23195 -0.00034 0.00176 0.03287 0.03475 -1.19720 D37 0.90658 -0.00032 0.00142 0.02454 0.02603 0.93262 D38 -1.10382 0.00038 0.00188 0.04709 0.04890 -1.05493 D39 0.93183 0.00045 0.00181 0.04510 0.04685 0.97868 D40 3.07036 0.00047 0.00147 0.03678 0.03814 3.10849 D41 0.97314 0.00038 0.00191 0.05023 0.05199 1.02513 D42 3.00880 0.00045 0.00184 0.04825 0.04994 3.05873 D43 -1.13586 0.00047 0.00150 0.03992 0.04122 -1.09464 D44 1.13872 -0.00056 -0.00184 -0.04022 -0.04241 1.09631 D45 -0.89174 -0.00004 -0.00156 -0.04212 -0.04383 -0.93557 D46 -3.05311 0.00024 -0.00270 -0.05110 -0.05399 -3.10710 D47 -1.01933 -0.00077 -0.00137 -0.03334 -0.03514 -1.05447 D48 -3.04980 -0.00025 -0.00109 -0.03524 -0.03656 -3.08636 D49 1.07202 0.00002 -0.00223 -0.04421 -0.04671 1.02530 D50 -3.11552 -0.00045 -0.00146 -0.03484 -0.03682 3.13085 D51 1.13720 0.00007 -0.00119 -0.03673 -0.03825 1.09896 D52 -1.02417 0.00034 -0.00232 -0.04571 -0.04840 -1.07257 D53 0.06948 -0.00004 -0.00214 -0.04610 -0.04830 0.02118 D54 2.21891 -0.00040 -0.00301 -0.07045 -0.07354 2.14536 D55 -1.99307 -0.00044 -0.00262 -0.06755 -0.07011 -2.06318 D56 -2.01426 -0.00025 -0.00269 -0.06228 -0.06499 -2.07924 D57 0.13517 -0.00061 -0.00355 -0.08663 -0.09023 0.04494 D58 2.20638 -0.00065 -0.00317 -0.08373 -0.08680 2.11958 D59 2.19824 -0.00036 -0.00277 -0.06398 -0.06686 2.13138 D60 -1.93552 -0.00072 -0.00364 -0.08834 -0.09210 -2.02762 D61 0.13569 -0.00077 -0.00325 -0.08543 -0.08867 0.04702 D62 3.10606 -0.00068 0.00559 -0.00625 0.00103 3.10709 D63 -0.02489 -0.00095 0.00547 -0.11185 -0.10545 -0.13034 D64 2.16849 -0.00028 -0.00578 -0.00867 -0.01472 2.15377 D65 -1.97756 -0.00092 -0.00609 -0.04463 -0.05027 -2.02783 D66 0.08508 0.00033 -0.00637 0.00483 -0.00105 0.08403 D67 -0.96147 -0.00057 -0.00591 -0.12430 -0.13017 -1.09164 D68 1.17567 -0.00121 -0.00622 -0.16026 -0.16572 1.00995 D69 -3.04488 0.00004 -0.00651 -0.11080 -0.11650 3.12181 D70 -3.13469 -0.00089 0.00090 -0.09776 -0.09704 3.05145 D71 -0.04923 0.00130 -0.00225 0.17385 0.17132 0.12208 D72 -1.97096 -0.00163 -0.00103 -0.15973 -0.16031 -2.13128 D73 0.10008 -0.00108 -0.00174 -0.15970 -0.16180 -0.06172 D74 2.21985 -0.00170 -0.00032 -0.15846 -0.15884 2.06101 D75 1.10882 0.00095 -0.00450 0.13958 0.13459 1.24340 D76 -3.10333 0.00150 -0.00520 0.13961 0.13310 -2.97023 D77 -0.98356 0.00087 -0.00378 0.14085 0.13606 -0.84750 D78 -0.07728 0.00041 0.00156 0.05124 0.05304 -0.02424 D79 -2.20362 0.00066 0.00336 0.09052 0.09351 -2.11012 D80 2.02562 0.00033 0.00239 0.07942 0.08137 2.10700 D81 2.01835 0.00034 0.00284 0.05091 0.05422 2.07257 D82 -0.10799 0.00059 0.00463 0.09020 0.09468 -0.01331 D83 -2.16193 0.00026 0.00367 0.07909 0.08255 -2.07938 D84 -2.25702 0.00116 0.00247 0.08603 0.08920 -2.16782 D85 1.89983 0.00141 0.00426 0.12531 0.12966 2.02949 D86 -0.15411 0.00109 0.00330 0.11421 0.11753 -0.03658 Item Value Threshold Converged? Maximum Force 0.006513 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.271295 0.001800 NO RMS Displacement 0.045818 0.001200 NO Predicted change in Energy=-2.735935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901460 0.525592 -0.578554 2 6 0 -0.484533 0.449576 -0.049593 3 6 0 -1.321089 2.857706 -0.525045 4 6 0 -2.331918 1.771562 -0.822315 5 1 0 -2.479249 -0.372020 -0.774753 6 1 0 -3.305406 2.012585 -1.237016 7 1 0 -1.699232 3.856623 -0.754623 8 1 0 -0.153142 -0.575985 0.124581 9 6 0 -0.886431 2.746371 0.962416 10 1 0 -0.087492 3.472100 1.157996 11 1 0 -1.726370 3.018863 1.607124 12 6 0 -0.402137 1.296116 1.250669 13 1 0 0.624228 1.288175 1.634769 14 1 0 -1.030009 0.819875 2.009455 15 6 0 0.358124 0.467848 -2.486658 16 6 0 -0.334521 2.638323 -2.831752 17 8 0 -0.001059 1.428899 -3.430425 18 8 0 -0.580228 3.607199 -3.501299 19 8 0 0.647191 -0.654527 -2.796131 20 6 0 0.443328 1.136923 -1.095106 21 1 0 1.482497 1.073651 -0.747883 22 6 0 -0.037068 2.573710 -1.364806 23 1 0 0.718945 3.330503 -1.135637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514351 0.000000 3 C 2.403840 2.593254 0.000000 4 C 1.340580 2.399495 1.513226 0.000000 5 H 1.085376 2.275910 3.440177 2.149166 0.000000 6 H 2.148438 3.436611 2.271266 1.085241 2.565651 7 H 3.341805 3.685177 1.092490 2.179989 4.300029 8 H 2.182770 1.091757 3.684610 3.339859 2.502234 9 C 2.887339 2.541840 1.553661 2.494984 3.908860 10 H 3.871433 3.278958 2.175285 3.442514 4.922731 11 H 3.320277 3.299713 2.176320 2.797252 4.211680 12 C 2.487515 1.553737 2.536966 2.871822 3.346551 13 H 3.443753 2.183959 3.303405 3.874239 4.265397 14 H 2.746601 2.162023 3.265145 3.258772 3.357487 15 C 2.958026 2.578699 3.518395 3.421408 3.418579 16 C 3.463500 3.543095 2.518400 2.962888 4.230043 17 O 3.544101 3.552864 3.496455 3.514621 4.054298 18 O 4.447965 4.679104 3.157326 3.689843 5.184064 19 O 3.578540 3.169118 4.622524 4.319368 3.733685 20 C 2.477615 1.557712 2.529670 2.859924 3.304692 21 H 3.432230 2.178597 3.330556 3.878451 4.217359 22 C 2.879051 2.538100 1.560308 2.490797 3.871658 23 H 3.878709 3.305690 2.181306 3.440382 4.905849 6 7 8 9 10 6 H 0.000000 7 H 2.492584 0.000000 8 H 4.300164 4.776129 0.000000 9 C 3.350729 2.200347 3.503959 0.000000 10 H 4.268634 2.530548 4.178427 1.096922 0.000000 11 H 3.405155 2.506078 4.194748 1.093342 1.758710 12 C 3.889843 3.501407 2.198826 1.555915 2.200568 13 H 4.920767 4.207682 2.521917 2.204651 2.345930 14 H 4.139995 4.160508 2.504010 2.197337 2.940684 15 C 4.167646 4.326252 2.858243 4.317024 4.744218 16 C 3.429415 2.767879 4.370879 3.835621 4.083417 17 O 4.008796 3.992186 4.084209 4.670831 5.023519 18 O 3.885405 2.976342 5.552337 4.556264 4.687224 19 O 5.016706 5.479409 3.029399 5.295732 5.762285 20 C 3.852262 3.478974 2.185742 2.931207 3.288052 21 H 4.903556 4.227101 2.481493 3.366740 3.442354 22 C 3.318618 2.186545 3.486019 2.483383 2.678465 23 H 4.235869 2.503908 4.196348 2.705600 2.435394 11 12 13 14 15 11 H 0.000000 12 C 2.201933 0.000000 13 H 2.919137 1.095912 0.000000 14 H 2.341439 1.093976 1.759601 0.000000 15 C 5.254698 3.902773 4.210690 4.718672 0.000000 16 C 4.667512 4.297936 4.763603 5.218020 2.304302 17 O 5.557120 4.700121 5.105583 5.569734 1.394033 18 O 5.268375 5.287157 5.762620 6.191921 3.430091 19 O 6.206145 4.613316 4.838129 5.299104 1.199607 20 C 3.943518 2.498562 2.740040 3.451019 1.546396 21 H 4.430207 2.756002 2.541589 3.738984 2.157441 22 C 3.447357 2.933638 3.329770 3.930331 2.418550 23 H 3.687740 3.330167 3.443142 4.387904 3.185944 16 17 18 19 20 16 C 0.000000 17 O 1.390076 0.000000 18 O 1.203074 2.255094 0.000000 19 O 3.436260 2.272272 4.490671 0.000000 20 C 2.423879 2.395088 3.597179 2.478778 0.000000 21 H 3.176832 3.085963 4.272587 2.807072 1.097470 22 C 1.498193 2.361920 2.434692 3.597000 1.538790 23 H 2.113222 3.066032 2.713073 4.317736 2.211199 21 22 23 21 H 0.000000 22 C 2.222577 0.000000 23 H 2.413865 1.093988 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 -0.993275 0.750325 1.435355 2 6 0 -1.103040 1.295041 0.026633 3 6 0 -1.037136 -1.293380 0.170525 4 6 0 -0.960664 -0.587938 1.507071 5 1 0 -0.906182 1.412423 2.290973 6 1 0 -0.848495 -1.148845 2.429324 7 1 0 -0.987399 -2.380487 0.266746 8 1 0 -1.110858 2.386316 -0.004852 9 6 0 -2.335426 -0.849680 -0.558471 10 1 0 -2.349396 -1.286998 -1.564352 11 1 0 -3.203953 -1.248838 -0.027687 12 6 0 -2.382358 0.703987 -0.627660 13 1 0 -2.465868 1.053969 -1.662823 14 1 0 -3.252322 1.091293 -0.089199 15 6 0 1.465378 1.157862 -0.158023 16 6 0 1.461780 -1.145831 -0.105141 17 8 0 2.207511 0.007940 0.107016 18 8 0 1.971938 -2.231555 -0.013884 19 8 0 1.915854 2.258751 -0.002549 20 6 0 0.110985 0.749329 -0.782569 21 1 0 0.070009 1.150030 -1.803452 22 6 0 0.142096 -0.787763 -0.717353 23 1 0 0.081999 -1.261653 -1.701541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828536 0.8904086 0.6595840 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.6751541702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.016102 -0.000120 0.021398 Ang= -3.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 9 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754207679 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0092 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 0.001313196 0.001604464 -0.000573890 2 6 -0.001269770 0.001343480 -0.001098438 3 6 0.001162661 0.000714645 0.004975686 4 6 0.001543977 -0.000739294 -0.001068731 5 1 -0.001182755 -0.000170532 0.001011307 6 1 -0.001259895 -0.000348378 0.000666880 7 1 0.000185527 0.000216939 -0.000336622 8 1 0.000057345 -0.000691217 -0.000381856 9 6 -0.000380551 -0.000085038 0.000451518 10 1 -0.000111498 -0.000017514 0.000145036 11 1 -0.000503167 -0.000588106 0.000633509 12 6 -0.001629787 -0.000782855 0.000521668 13 1 0.000562228 0.000319950 -0.000222938 14 1 0.000161316 0.000451992 0.000878157 15 6 0.013408718 0.005212418 0.006108788 16 6 0.028724180 0.010655779 -0.018792005 17 8 -0.010004191 -0.008982064 0.000401669 18 8 -0.010235570 -0.007362168 0.005724537 19 8 -0.005752387 0.004674126 0.000884092 20 6 -0.004587034 -0.006574586 -0.009262829 21 1 -0.000606994 0.001396018 -0.002234726 22 6 -0.009827310 -0.001196717 0.012657006 23 1 0.000231760 0.000948658 -0.001087817 ------------------------------------------------------------------- Cartesian Forces: Max 0.028724180 RMS 0.005939206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010005467 RMS 0.002056714 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 9 11 10 DE= 2.59D-03 DEPred=-2.74D-03 R=-9.46D-01 Trust test=-9.46D-01 RLast= 7.03D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70461. Iteration 1 RMS(Cart)= 0.03217249 RMS(Int)= 0.00111919 Iteration 2 RMS(Cart)= 0.00123514 RMS(Int)= 0.00037429 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00037429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 -0.00124 0.00198 0.00000 0.00200 2.86371 R2 2.53333 -0.00178 -0.00293 0.00000 -0.00288 2.53045 R3 2.05106 0.00059 0.00114 0.00000 0.00114 2.05221 R4 2.06312 0.00060 0.00107 0.00000 0.00107 2.06419 R5 2.93614 0.00133 0.00392 0.00000 0.00393 2.94007 R6 2.94365 0.00171 -0.00234 0.00000 -0.00229 2.94136 R7 2.85958 0.00023 0.00022 0.00000 0.00024 2.85982 R8 2.06451 0.00021 0.00140 0.00000 0.00140 2.06590 R9 2.93599 0.00004 0.00993 0.00000 0.00986 2.94585 R10 2.94855 0.00265 -0.00135 0.00000 -0.00137 2.94718 R11 2.05081 0.00080 0.00218 0.00000 0.00218 2.05299 R12 2.07288 -0.00006 0.00081 0.00000 0.00081 2.07369 R13 2.06612 0.00061 0.00169 0.00000 0.00169 2.06781 R14 2.94025 -0.00075 0.00009 0.00000 0.00001 2.94026 R15 2.07097 0.00044 0.00185 0.00000 0.00185 2.07282 R16 2.06732 0.00032 0.00117 0.00000 0.00117 2.06849 R17 2.63434 -0.00318 0.00906 0.00000 0.00901 2.64336 R18 2.26693 -0.00598 -0.00899 0.00000 -0.00899 2.25794 R19 2.92226 -0.00814 -0.03464 0.00000 -0.03434 2.88792 R20 2.62686 0.00063 -0.00725 0.00000 -0.00757 2.61930 R21 2.27348 -0.00703 -0.01072 0.00000 -0.01072 2.26276 R22 2.83117 0.01001 0.01830 0.00000 0.01812 2.84930 R23 2.07392 -0.00136 0.00022 0.00000 0.00022 2.07414 R24 2.90789 0.00020 0.00199 0.00000 0.00224 2.91013 R25 2.06734 0.00059 0.00190 0.00000 0.00190 2.06924 A1 1.99392 -0.00006 0.00010 0.00000 0.00015 1.99406 A2 2.11732 0.00054 0.00147 0.00000 0.00164 2.11895 A3 2.17103 -0.00045 -0.00103 0.00000 -0.00087 2.17017 A4 1.96805 0.00017 0.00146 0.00000 0.00154 1.96960 A5 1.89081 -0.00086 -0.01944 0.00000 -0.01946 1.87135 A6 1.87627 0.00096 -0.00492 0.00000 -0.00502 1.87125 A7 1.94142 -0.00019 0.00033 0.00000 0.00031 1.94173 A8 1.91854 -0.00073 -0.00083 0.00000 -0.00084 1.91770 A9 1.86470 0.00073 0.02413 0.00000 0.02427 1.88897 A10 1.96470 -0.00011 -0.00521 0.00000 -0.00513 1.95957 A11 1.90025 -0.00039 -0.00555 0.00000 -0.00558 1.89467 A12 1.88951 -0.00038 0.01588 0.00000 0.01581 1.90531 A13 1.94287 0.00009 0.00297 0.00000 0.00291 1.94577 A14 1.91576 -0.00019 0.00179 0.00000 0.00176 1.91752 A15 1.84627 0.00103 -0.00979 0.00000 -0.00968 1.83659 A16 2.00083 0.00045 0.00072 0.00000 0.00077 2.00159 A17 2.16994 -0.00088 -0.00062 0.00000 -0.00046 2.16948 A18 2.11165 0.00044 0.00030 0.00000 0.00046 2.11211 A19 1.90398 0.00016 -0.00891 0.00000 -0.00893 1.89505 A20 1.90896 0.00070 0.01037 0.00000 0.01033 1.91930 A21 1.90842 -0.00080 0.00106 0.00000 0.00116 1.90958 A22 1.86451 -0.00003 0.00062 0.00000 0.00062 1.86513 A23 1.93579 0.00031 -0.00224 0.00000 -0.00227 1.93352 A24 1.94140 -0.00029 -0.00098 0.00000 -0.00099 1.94042 A25 1.91378 0.00048 -0.00361 0.00000 -0.00341 1.91036 A26 1.91668 -0.00025 0.01528 0.00000 0.01521 1.93189 A27 1.88896 0.00045 -0.00895 0.00000 -0.00899 1.87998 A28 1.94249 -0.00030 0.00142 0.00000 0.00137 1.94386 A29 1.93438 -0.00044 -0.00341 0.00000 -0.00342 1.93096 A30 1.86634 0.00006 -0.00088 0.00000 -0.00087 1.86547 A31 2.13229 -0.00398 -0.00531 0.00000 -0.00514 2.12716 A32 1.90194 0.00466 0.00382 0.00000 0.00468 1.90663 A33 2.24424 -0.00033 0.00477 0.00000 0.00494 2.24918 A34 2.10596 0.00106 0.00665 0.00000 0.00937 2.11533 A35 1.91404 -0.00032 0.00011 0.00000 0.00245 1.91649 A36 2.23980 0.00132 0.00857 0.00000 0.01129 2.25109 A37 1.94986 -0.00172 -0.00080 0.00000 -0.00098 1.94888 A38 1.96085 0.00010 -0.00878 0.00000 -0.00897 1.95189 A39 1.90310 0.00066 0.03236 0.00000 0.03234 1.93544 A40 1.92163 -0.00105 0.00611 0.00000 0.00617 1.92781 A41 1.88802 -0.00133 -0.01461 0.00000 -0.01467 1.87335 A42 1.80192 0.00197 0.01135 0.00000 0.01160 1.81352 A43 1.98765 -0.00033 -0.02938 0.00000 -0.02943 1.95822 A44 1.93450 0.00440 0.03374 0.00000 0.03358 1.96808 A45 1.90978 0.00002 -0.00738 0.00000 -0.00726 1.90252 A46 1.90714 -0.00127 -0.01440 0.00000 -0.01434 1.89280 A47 1.84820 -0.00395 -0.01321 0.00000 -0.01321 1.83499 A48 1.88860 -0.00058 -0.00260 0.00000 -0.00263 1.88597 A49 1.97519 0.00151 0.00559 0.00000 0.00559 1.98078 D1 -3.12486 -0.00034 0.00659 0.00000 0.00651 -3.11835 D2 1.00175 0.00042 0.01898 0.00000 0.01897 1.02072 D3 -1.00745 -0.00049 0.00311 0.00000 0.00300 -1.00445 D4 -0.02727 0.00013 0.05016 0.00000 0.05012 0.02285 D5 -2.18384 0.00089 0.06255 0.00000 0.06258 -2.12126 D6 2.09013 -0.00003 0.04668 0.00000 0.04662 2.13675 D7 0.00179 -0.00041 -0.00201 0.00000 -0.00200 -0.00021 D8 3.10141 0.00008 0.04286 0.00000 0.04292 -3.13885 D9 -3.09424 -0.00092 -0.04709 0.00000 -0.04715 -3.14139 D10 0.00538 -0.00044 -0.00222 0.00000 -0.00223 0.00315 D11 -0.96568 -0.00056 -0.03440 0.00000 -0.03445 -1.00012 D12 -3.10527 -0.00034 -0.04389 0.00000 -0.04393 3.13398 D13 1.14634 -0.00054 -0.04601 0.00000 -0.04604 1.10030 D14 -3.13818 -0.00004 -0.02317 0.00000 -0.02320 3.12180 D15 1.00541 0.00018 -0.03267 0.00000 -0.03269 0.97272 D16 -1.02617 -0.00001 -0.03478 0.00000 -0.03480 -1.06097 D17 1.05108 0.00051 -0.03784 0.00000 -0.03780 1.01328 D18 -1.08851 0.00073 -0.04733 0.00000 -0.04729 -1.13580 D19 -3.12008 0.00053 -0.04945 0.00000 -0.04940 3.11370 D20 -1.02416 -0.00178 0.01016 0.00000 0.00993 -1.01423 D21 -3.11701 -0.00063 0.01247 0.00000 0.01240 -3.10462 D22 0.97369 0.00005 0.02268 0.00000 0.02271 0.99641 D23 1.12397 -0.00141 0.00833 0.00000 0.00813 1.13210 D24 -0.96888 -0.00026 0.01064 0.00000 0.01059 -0.95828 D25 3.12183 0.00042 0.02085 0.00000 0.02091 -3.14045 D26 -3.05064 -0.00162 0.02321 0.00000 0.02294 -3.02771 D27 1.13969 -0.00047 0.02552 0.00000 0.02540 1.16510 D28 -1.05278 0.00021 0.03573 0.00000 0.03572 -1.01707 D29 3.12117 -0.00043 0.00346 0.00000 0.00352 3.12469 D30 0.02000 -0.00086 -0.03977 0.00000 -0.03975 -0.01975 D31 -0.99904 -0.00067 -0.00029 0.00000 -0.00031 -0.99934 D32 2.18298 -0.00110 -0.04353 0.00000 -0.04358 2.13941 D33 1.00028 0.00015 -0.00645 0.00000 -0.00634 0.99394 D34 -2.10089 -0.00029 -0.04968 0.00000 -0.04961 -2.15050 D35 3.05238 0.00000 -0.02593 0.00000 -0.02595 3.02643 D36 -1.19720 0.00045 -0.02449 0.00000 -0.02451 -1.22171 D37 0.93262 0.00002 -0.01834 0.00000 -0.01836 0.91426 D38 -1.05493 -0.00035 -0.03445 0.00000 -0.03444 -1.08937 D39 0.97868 0.00009 -0.03301 0.00000 -0.03300 0.94568 D40 3.10849 -0.00033 -0.02687 0.00000 -0.02685 3.08164 D41 1.02513 0.00010 -0.03663 0.00000 -0.03660 0.98853 D42 3.05873 0.00054 -0.03519 0.00000 -0.03516 3.02357 D43 -1.09464 0.00012 -0.02905 0.00000 -0.02902 -1.12365 D44 1.09631 -0.00197 0.02988 0.00000 0.02994 1.12626 D45 -0.93557 0.00026 0.03089 0.00000 0.03092 -0.90465 D46 -3.10710 -0.00079 0.03804 0.00000 0.03807 -3.06903 D47 -1.05447 -0.00147 0.02476 0.00000 0.02484 -1.02963 D48 -3.08636 0.00077 0.02576 0.00000 0.02581 -3.06054 D49 1.02530 -0.00029 0.03291 0.00000 0.03296 1.05827 D50 3.13085 -0.00207 0.02595 0.00000 0.02604 -3.12630 D51 1.09896 0.00016 0.02695 0.00000 0.02702 1.12598 D52 -1.07257 -0.00090 0.03410 0.00000 0.03417 -1.03840 D53 0.02118 0.00003 0.03403 0.00000 0.03405 0.05523 D54 2.14536 -0.00016 0.05182 0.00000 0.05184 2.19720 D55 -2.06318 -0.00056 0.04940 0.00000 0.04939 -2.01379 D56 -2.07924 0.00016 0.04579 0.00000 0.04580 -2.03345 D57 0.04494 -0.00003 0.06357 0.00000 0.06358 0.10852 D58 2.11958 -0.00043 0.06116 0.00000 0.06114 2.18072 D59 2.13138 0.00019 0.04711 0.00000 0.04713 2.17851 D60 -2.02762 0.00000 0.06489 0.00000 0.06492 -1.96270 D61 0.04702 -0.00040 0.06248 0.00000 0.06247 0.10950 D62 3.10709 0.00040 -0.00073 0.00000 -0.00101 3.10608 D63 -0.13034 0.00401 0.07430 0.00000 0.07420 -0.05615 D64 2.15377 -0.00098 0.01037 0.00000 0.01043 2.16420 D65 -2.02783 -0.00098 0.03542 0.00000 0.03532 -1.99251 D66 0.08403 -0.00095 0.00074 0.00000 0.00064 0.08468 D67 -1.09164 0.00270 0.09172 0.00000 0.09173 -0.99990 D68 1.00995 0.00270 0.11677 0.00000 0.11663 1.12658 D69 3.12181 0.00273 0.08208 0.00000 0.08195 -3.07942 D70 3.05145 0.00362 0.06838 0.00000 0.06850 3.11995 D71 0.12208 -0.00571 -0.12071 0.00000 -0.12075 0.00134 D72 -2.13128 0.00445 0.11296 0.00000 0.11295 -2.01833 D73 -0.06172 0.00450 0.11401 0.00000 0.11414 0.05242 D74 2.06101 0.00375 0.11192 0.00000 0.11201 2.17302 D75 1.24340 -0.00573 -0.09483 0.00000 -0.09486 1.14855 D76 -2.97023 -0.00568 -0.09378 0.00000 -0.09366 -3.06389 D77 -0.84750 -0.00643 -0.09587 0.00000 -0.09579 -0.94329 D78 -0.02424 0.00039 -0.03737 0.00000 -0.03743 -0.06167 D79 -2.11012 -0.00260 -0.06589 0.00000 -0.06583 -2.17594 D80 2.10700 -0.00020 -0.05734 0.00000 -0.05725 2.04974 D81 2.07257 0.00110 -0.03820 0.00000 -0.03833 2.03424 D82 -0.01331 -0.00189 -0.06671 0.00000 -0.06673 -0.08004 D83 -2.07938 0.00051 -0.05816 0.00000 -0.05816 -2.13754 D84 -2.16782 0.00056 -0.06285 0.00000 -0.06300 -2.23081 D85 2.02949 -0.00243 -0.09136 0.00000 -0.09140 1.93809 D86 -0.03658 -0.00002 -0.08281 0.00000 -0.08282 -0.11940 Item Value Threshold Converged? Maximum Force 0.010005 0.000450 NO RMS Force 0.002057 0.000300 NO Maximum Displacement 0.190803 0.001800 NO RMS Displacement 0.032267 0.001200 NO Predicted change in Energy=-5.425381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881201 0.511726 -0.578040 2 6 0 -0.460625 0.451368 -0.053838 3 6 0 -1.322490 2.848842 -0.539034 4 6 0 -2.323153 1.750847 -0.827688 5 1 0 -2.467484 -0.389840 -0.729051 6 1 0 -3.315341 1.982645 -1.204637 7 1 0 -1.717418 3.841214 -0.772227 8 1 0 -0.115678 -0.570390 0.119925 9 6 0 -0.887739 2.743804 0.954305 10 1 0 -0.077030 3.461261 1.133712 11 1 0 -1.717589 3.032944 1.606302 12 6 0 -0.416449 1.291736 1.254749 13 1 0 0.590777 1.280115 1.688951 14 1 0 -1.081130 0.812860 1.980709 15 6 0 0.342614 0.476632 -2.479070 16 6 0 -0.251181 2.671662 -2.851239 17 8 0 -0.024606 1.433315 -3.431203 18 8 0 -0.554012 3.621285 -3.514771 19 8 0 0.546222 -0.662821 -2.775479 20 6 0 0.449574 1.144961 -1.108903 21 1 0 1.503495 1.101931 -0.805424 22 6 0 -0.024265 2.588029 -1.362977 23 1 0 0.717680 3.345540 -1.089653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515410 0.000000 3 C 2.403287 2.593474 0.000000 4 C 1.339055 2.399271 1.513353 0.000000 5 H 1.085980 2.278383 3.440374 2.147813 0.000000 6 H 2.147786 3.437812 2.272614 1.086396 2.563928 7 H 3.339166 3.686010 1.093229 2.177068 4.297241 8 H 2.185223 1.092324 3.685345 3.340518 2.506860 9 C 2.883959 2.540481 1.558879 2.494369 3.892172 10 H 3.858093 3.258354 2.173547 3.437684 4.900523 11 H 3.339859 3.316709 2.189170 2.816876 4.210898 12 C 2.472454 1.555818 2.542272 2.860568 3.312085 13 H 3.440980 2.197630 3.329477 3.878924 4.241278 14 H 2.697775 2.157564 3.248473 3.210846 3.272806 15 C 2.925832 2.554913 3.487648 3.384818 3.421986 16 C 3.534080 3.577573 2.554484 3.039034 4.334568 17 O 3.526586 3.544140 3.471723 3.487468 4.073472 18 O 4.478301 4.694162 3.168949 3.721399 5.245068 19 O 3.478603 3.108454 4.563501 4.225281 3.653055 20 C 2.472916 1.556501 2.523524 2.852051 3.318001 21 H 3.443285 2.201336 3.332995 3.881343 4.242627 22 C 2.894024 2.543536 1.559581 2.504455 3.903702 23 H 3.878973 3.292043 2.170757 3.443593 4.922232 6 7 8 9 10 6 H 0.000000 7 H 2.488898 0.000000 8 H 4.302359 4.777422 0.000000 9 C 3.336712 2.207621 3.503734 0.000000 10 H 4.259206 2.543195 4.157339 1.097351 0.000000 11 H 3.399605 2.512111 4.214196 1.094237 1.760179 12 C 3.863873 3.507277 2.201318 1.555919 2.199248 13 H 4.911635 4.236082 2.526913 2.206377 2.347691 14 H 4.062822 4.141792 2.511572 2.195324 2.956289 15 C 4.156066 4.298541 2.839201 4.294403 4.704923 16 C 3.546141 2.799999 4.399668 3.859090 4.066157 17 O 4.011022 3.966579 4.078436 4.657796 4.995374 18 O 3.955604 2.987212 5.565366 4.566617 4.675630 19 O 4.937378 5.424336 2.971535 5.250964 5.716491 20 C 3.858168 3.475484 2.184481 2.932837 3.266784 21 H 4.914896 4.228364 2.504925 3.392697 3.438713 22 C 3.350036 2.187745 3.490411 2.477832 2.645520 23 H 4.258634 2.505226 4.182353 2.667812 2.363960 11 12 13 14 15 11 H 0.000000 12 C 2.201900 0.000000 13 H 2.899620 1.096891 0.000000 14 H 2.339665 1.094596 1.760319 0.000000 15 C 5.241129 3.896405 4.252007 4.693583 0.000000 16 C 4.706438 4.334818 4.822719 5.243251 2.304183 17 O 5.549907 4.704438 5.159277 5.548873 1.398803 18 O 5.284454 5.309807 5.819823 6.193981 3.430081 19 O 6.163078 4.581459 4.869098 5.239011 1.194850 20 C 3.953912 2.521585 2.804673 3.463964 1.528221 21 H 4.463252 2.822503 2.662087 3.811349 2.130665 22 C 3.447016 2.947317 3.376860 3.930448 2.416249 23 H 3.646427 3.316712 3.464494 4.367757 3.209640 16 17 18 19 20 16 C 0.000000 17 O 1.386073 0.000000 18 O 1.197399 2.252658 0.000000 19 O 3.429339 2.269274 4.484487 0.000000 20 C 2.420250 2.387692 3.595493 2.460669 0.000000 21 H 3.119023 3.056080 4.233325 2.812799 1.097589 22 C 1.507783 2.368739 2.445090 3.590075 1.539975 23 H 2.120375 3.112949 2.752169 4.351823 2.216935 21 22 23 21 H 0.000000 22 C 2.203044 0.000000 23 H 2.394175 1.094994 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 -1.009298 0.785863 1.397690 2 6 0 -1.131544 1.268771 -0.033506 3 6 0 -0.987451 -1.308365 0.218910 4 6 0 -0.934969 -0.545089 1.524625 5 1 0 -0.986029 1.482909 2.230119 6 1 0 -0.846477 -1.065565 2.474115 7 1 0 -0.906871 -2.388541 0.366818 8 1 0 -1.167149 2.357677 -0.112172 9 6 0 -2.304809 -0.930527 -0.523997 10 1 0 -2.288269 -1.389744 -1.520504 11 1 0 -3.165723 -1.350619 0.004873 12 6 0 -2.411983 0.617974 -0.631428 13 1 0 -2.560061 0.937346 -1.670295 14 1 0 -3.270303 0.985797 -0.060347 15 6 0 1.417338 1.184726 -0.187504 16 6 0 1.532146 -1.116372 -0.155465 17 8 0 2.198880 0.066690 0.122074 18 8 0 2.053334 -2.179167 0.025076 19 8 0 1.801118 2.298208 0.013835 20 6 0 0.101044 0.722054 -0.811016 21 1 0 0.092527 1.069225 -1.852217 22 6 0 0.163240 -0.813355 -0.710160 23 1 0 0.069416 -1.318430 -1.677169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852843 0.8931850 0.6617021 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2881913900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.004808 -0.000145 0.006407 Ang= -0.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.011290 -0.000025 -0.014995 Ang= 2.15 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757348456 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0091 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 0.000521448 -0.000271993 0.000372806 2 6 -0.000908233 0.000482507 -0.000016662 3 6 -0.001003825 0.001429867 0.003123262 4 6 0.000423272 0.000562983 -0.000648424 5 1 -0.000327115 0.000044124 0.000060183 6 1 -0.000016401 -0.000494795 -0.000035939 7 1 0.000787909 0.000112785 0.000209814 8 1 -0.000360557 -0.000331489 -0.000529908 9 6 0.000418058 0.000444684 -0.000621790 10 1 -0.000427359 -0.000098045 0.000661767 11 1 -0.000487580 -0.000570453 -0.000571631 12 6 -0.000691671 -0.000250776 -0.000599711 13 1 0.000267567 0.000223835 -0.001191504 14 1 0.000667642 0.000464627 0.000744688 15 6 0.001386710 0.008237290 0.000895464 16 6 0.003339709 -0.001242092 -0.005015483 17 8 0.000125606 -0.006979824 0.000455860 18 8 -0.002345525 0.001950519 0.000244363 19 8 -0.000620253 -0.002187738 -0.001274293 20 6 0.001754653 -0.000374836 -0.003058313 21 1 -0.001046907 -0.000659770 0.001251115 22 6 -0.002039281 -0.000234406 0.005891667 23 1 0.000582131 -0.000257005 -0.000347332 ------------------------------------------------------------------- Cartesian Forces: Max 0.008237290 RMS 0.001908838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005142920 RMS 0.000829036 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00264 0.00444 0.00515 0.01088 Eigenvalues --- 0.01190 0.01417 0.02051 0.02098 0.02734 Eigenvalues --- 0.03475 0.03878 0.04447 0.04530 0.04588 Eigenvalues --- 0.04742 0.04962 0.05069 0.05123 0.05511 Eigenvalues --- 0.05856 0.06492 0.07465 0.07793 0.07828 Eigenvalues --- 0.07915 0.08329 0.08734 0.09435 0.10089 Eigenvalues --- 0.11705 0.12162 0.14949 0.15385 0.15887 Eigenvalues --- 0.16000 0.18423 0.21637 0.22802 0.23925 Eigenvalues --- 0.24413 0.24707 0.25147 0.26657 0.26887 Eigenvalues --- 0.27530 0.28525 0.29067 0.29676 0.32982 Eigenvalues --- 0.36734 0.37222 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37248 0.37399 Eigenvalues --- 0.42416 0.81682 0.96601 RFO step: Lambda=-1.99390478D-03 EMin= 2.37651312D-03 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.04098992 RMS(Int)= 0.00110287 Iteration 2 RMS(Cart)= 0.00127329 RMS(Int)= 0.00048351 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00048351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86371 -0.00056 0.00000 -0.00249 -0.00265 2.86106 R2 2.53045 0.00006 0.00000 0.00102 0.00082 2.53126 R3 2.05221 0.00013 0.00000 -0.00002 -0.00003 2.05218 R4 2.06419 0.00011 0.00000 0.00013 0.00013 2.06433 R5 2.94007 -0.00019 0.00000 -0.00474 -0.00468 2.93539 R6 2.94136 0.00022 0.00000 0.00207 0.00185 2.94321 R7 2.85982 0.00008 0.00000 -0.00162 -0.00162 2.85820 R8 2.06590 -0.00023 0.00000 -0.00103 -0.00103 2.06487 R9 2.94585 -0.00119 -0.00001 -0.01101 -0.01082 2.93503 R10 2.94718 0.00102 0.00000 0.00689 0.00699 2.95417 R11 2.05299 -0.00008 0.00000 -0.00136 -0.00137 2.05163 R12 2.07369 -0.00027 0.00000 -0.00058 -0.00058 2.07311 R13 2.06781 -0.00012 0.00000 -0.00104 -0.00104 2.06677 R14 2.94026 -0.00020 0.00000 -0.00093 -0.00055 2.93971 R15 2.07282 -0.00022 0.00000 -0.00132 -0.00132 2.07150 R16 2.06849 -0.00012 0.00000 -0.00062 -0.00062 2.06787 R17 2.64336 -0.00402 -0.00001 -0.04063 -0.03988 2.60347 R18 2.25794 0.00230 0.00001 0.01122 0.01123 2.26917 R19 2.88792 -0.00133 0.00002 0.00126 0.00163 2.88955 R20 2.61930 0.00232 0.00000 0.00706 0.00726 2.62656 R21 2.26276 0.00201 0.00001 0.00021 0.00021 2.26297 R22 2.84930 0.00514 -0.00001 0.04367 0.04304 2.89234 R23 2.07414 -0.00064 0.00000 -0.00200 -0.00200 2.07214 R24 2.91013 -0.00064 0.00000 -0.00558 -0.00633 2.90380 R25 2.06924 0.00013 0.00000 -0.00015 -0.00015 2.06909 A1 1.99406 -0.00014 0.00000 0.00160 0.00139 1.99545 A2 2.11895 0.00033 0.00000 -0.00007 -0.00002 2.11893 A3 2.17017 -0.00019 0.00000 -0.00153 -0.00148 2.16869 A4 1.96960 -0.00021 0.00000 -0.00289 -0.00308 1.96651 A5 1.87135 -0.00015 0.00001 0.01790 0.01802 1.88937 A6 1.87125 0.00069 0.00000 0.01234 0.01253 1.88378 A7 1.94173 0.00045 0.00000 0.00268 0.00274 1.94447 A8 1.91770 -0.00033 0.00000 -0.00359 -0.00346 1.91424 A9 1.88897 -0.00045 -0.00001 -0.02693 -0.02746 1.86151 A10 1.95957 0.00016 0.00000 0.00826 0.00799 1.96756 A11 1.89467 0.00039 0.00000 0.00481 0.00488 1.89955 A12 1.90531 -0.00054 -0.00001 -0.02071 -0.02049 1.88482 A13 1.94577 -0.00003 0.00000 -0.00127 -0.00103 1.94474 A14 1.91752 0.00025 0.00000 -0.00197 -0.00186 1.91566 A15 1.83659 -0.00027 0.00001 0.01050 0.01006 1.84666 A16 2.00159 0.00016 0.00000 -0.00128 -0.00132 2.00027 A17 2.16948 -0.00058 0.00000 -0.00140 -0.00141 2.16807 A18 2.11211 0.00042 0.00000 0.00271 0.00270 2.11481 A19 1.89505 0.00029 0.00001 0.01082 0.01087 1.90592 A20 1.91930 0.00001 -0.00001 -0.01169 -0.01151 1.90778 A21 1.90958 -0.00042 0.00000 -0.00100 -0.00140 1.90818 A22 1.86513 0.00000 0.00000 0.00112 0.00110 1.86623 A23 1.93352 0.00000 0.00000 0.00184 0.00198 1.93550 A24 1.94042 0.00013 0.00000 -0.00088 -0.00088 1.93954 A25 1.91036 0.00063 0.00000 0.00462 0.00402 1.91439 A26 1.93189 -0.00056 -0.00001 -0.01874 -0.01851 1.91338 A27 1.87998 0.00029 0.00001 0.01460 0.01466 1.89464 A28 1.94386 -0.00006 0.00000 -0.00403 -0.00397 1.93988 A29 1.93096 -0.00048 0.00000 0.00238 0.00244 1.93340 A30 1.86547 0.00016 0.00000 0.00163 0.00163 1.86711 A31 2.12716 -0.00243 0.00000 -0.00878 -0.01184 2.11531 A32 1.90663 0.00285 0.00000 0.02317 0.02101 1.92763 A33 2.24918 -0.00040 0.00000 -0.01172 -0.01464 2.23455 A34 2.11533 0.00167 0.00000 0.00422 0.00458 2.11991 A35 1.91649 -0.00027 0.00000 -0.00126 -0.00222 1.91427 A36 2.25109 -0.00137 0.00000 -0.00244 -0.00209 2.24900 A37 1.94888 -0.00126 0.00000 -0.00400 -0.00341 1.94547 A38 1.95189 0.00020 0.00000 0.00415 0.00413 1.95601 A39 1.93544 -0.00042 -0.00002 -0.03009 -0.02980 1.90564 A40 1.92781 -0.00065 0.00000 -0.01212 -0.01225 1.91556 A41 1.87335 -0.00008 0.00001 0.01005 0.01006 1.88342 A42 1.81352 0.00038 -0.00001 0.00047 0.00054 1.81406 A43 1.95822 0.00066 0.00002 0.03092 0.03037 1.98859 A44 1.96808 0.00108 -0.00002 -0.02291 -0.02178 1.94631 A45 1.90252 0.00071 0.00000 0.01458 0.01413 1.91665 A46 1.89280 -0.00061 0.00001 0.01310 0.01309 1.90588 A47 1.83499 -0.00169 0.00001 -0.01123 -0.01179 1.82321 A48 1.88597 0.00048 0.00000 0.01293 0.01277 1.89874 A49 1.98078 0.00006 0.00000 -0.00830 -0.00828 1.97250 D1 -3.11835 0.00004 0.00000 0.00034 0.00052 -3.11783 D2 1.02072 -0.00029 -0.00001 -0.01374 -0.01375 1.00698 D3 -1.00445 -0.00004 0.00000 0.00246 0.00281 -1.00164 D4 0.02285 0.00000 -0.00003 -0.01452 -0.01452 0.00833 D5 -2.12126 -0.00033 -0.00004 -0.02860 -0.02879 -2.15005 D6 2.13675 -0.00008 -0.00003 -0.01240 -0.01223 2.12452 D7 -0.00021 -0.00045 0.00000 -0.00735 -0.00741 -0.00762 D8 -3.13885 -0.00034 -0.00002 -0.01868 -0.01888 3.12546 D9 -3.14139 -0.00041 0.00003 0.00800 0.00812 -3.13328 D10 0.00315 -0.00029 0.00000 -0.00333 -0.00335 -0.00020 D11 -1.00012 0.00007 0.00002 0.04038 0.04051 -0.95961 D12 3.13398 0.00008 0.00003 0.05484 0.05500 -3.09420 D13 1.10030 0.00003 0.00003 0.05462 0.05479 1.15509 D14 3.12180 0.00015 0.00001 0.03019 0.03019 -3.13120 D15 0.97272 0.00017 0.00002 0.04465 0.04468 1.01739 D16 -1.06097 0.00011 0.00002 0.04443 0.04447 -1.01650 D17 1.01328 0.00058 0.00002 0.05047 0.05026 1.06354 D18 -1.13580 0.00059 0.00003 0.06493 0.06474 -1.07105 D19 3.11370 0.00053 0.00003 0.06471 0.06454 -3.10494 D20 -1.01423 -0.00033 -0.00001 -0.02646 -0.02624 -1.04047 D21 -3.10462 -0.00007 -0.00001 -0.02152 -0.02157 -3.12619 D22 0.99641 -0.00015 -0.00001 -0.03088 -0.03067 0.96574 D23 1.13210 -0.00035 -0.00001 -0.02437 -0.02418 1.10792 D24 -0.95828 -0.00010 -0.00001 -0.01943 -0.01951 -0.97780 D25 -3.14045 -0.00017 -0.00001 -0.02879 -0.02861 3.11413 D26 -3.02771 -0.00028 -0.00001 -0.04019 -0.03966 -3.06736 D27 1.16510 -0.00003 -0.00002 -0.03525 -0.03499 1.13010 D28 -1.01707 -0.00010 -0.00002 -0.04460 -0.04409 -1.06115 D29 3.12469 -0.00018 0.00000 -0.00255 -0.00280 3.12189 D30 -0.01975 -0.00029 0.00002 0.00836 0.00827 -0.01148 D31 -0.99934 0.00018 0.00000 0.00487 0.00492 -0.99442 D32 2.13941 0.00006 0.00003 0.01578 0.01599 2.15539 D33 0.99394 -0.00022 0.00000 0.00898 0.00859 1.00253 D34 -2.15050 -0.00033 0.00003 0.01989 0.01966 -2.13084 D35 3.02643 -0.00029 0.00002 0.03274 0.03275 3.05918 D36 -1.22171 -0.00011 0.00001 0.03378 0.03380 -1.18790 D37 0.91426 -0.00022 0.00001 0.02446 0.02446 0.93872 D38 -1.08937 0.00017 0.00002 0.04574 0.04569 -1.04368 D39 0.94568 0.00035 0.00002 0.04678 0.04674 0.99242 D40 3.08164 0.00024 0.00002 0.03746 0.03740 3.11904 D41 0.98853 0.00029 0.00002 0.04902 0.04898 1.03751 D42 3.02357 0.00047 0.00002 0.05006 0.05004 3.07361 D43 -1.12365 0.00036 0.00002 0.04074 0.04069 -1.08296 D44 1.12626 -0.00095 -0.00002 -0.05330 -0.05371 1.07255 D45 -0.90465 0.00005 -0.00002 -0.03518 -0.03520 -0.93986 D46 -3.06903 -0.00008 -0.00002 -0.04259 -0.04272 -3.11175 D47 -1.02963 -0.00095 -0.00001 -0.04858 -0.04906 -1.07869 D48 -3.06054 0.00005 -0.00001 -0.03046 -0.03055 -3.09109 D49 1.05827 -0.00009 -0.00002 -0.03787 -0.03807 1.02020 D50 -3.12630 -0.00090 -0.00001 -0.05209 -0.05267 3.10422 D51 1.12598 0.00010 -0.00002 -0.03396 -0.03416 1.09182 D52 -1.03840 -0.00003 -0.00002 -0.04138 -0.04168 -1.08008 D53 0.05523 -0.00002 -0.00002 -0.04273 -0.04287 0.01236 D54 2.19720 -0.00033 -0.00003 -0.06597 -0.06611 2.13109 D55 -2.01379 -0.00047 -0.00003 -0.06498 -0.06503 -2.07882 D56 -2.03345 -0.00012 -0.00003 -0.05662 -0.05669 -2.09014 D57 0.10852 -0.00043 -0.00004 -0.07986 -0.07992 0.02860 D58 2.18072 -0.00057 -0.00004 -0.07887 -0.07885 2.10188 D59 2.17851 -0.00021 -0.00003 -0.05865 -0.05878 2.11973 D60 -1.96270 -0.00052 -0.00004 -0.08189 -0.08202 -2.04472 D61 0.10950 -0.00066 -0.00004 -0.08090 -0.08094 0.02856 D62 3.10608 -0.00031 0.00000 -0.08359 -0.08447 3.02162 D63 -0.05615 0.00053 -0.00004 0.04206 0.04188 -0.01426 D64 2.16420 -0.00047 -0.00001 -0.08036 -0.08114 2.08306 D65 -1.99251 -0.00092 -0.00002 -0.10846 -0.10892 -2.10143 D66 0.08468 -0.00001 0.00000 -0.06831 -0.06896 0.01571 D67 -0.99990 0.00042 -0.00005 0.05678 0.05621 -0.94370 D68 1.12658 -0.00003 -0.00007 0.02868 0.02843 1.15500 D69 -3.07942 0.00087 -0.00005 0.06883 0.06838 -3.01105 D70 3.11995 0.00031 -0.00004 0.02662 0.02679 -3.13645 D71 0.00134 -0.00074 0.00007 0.00478 0.00517 0.00651 D72 -2.01833 0.00016 -0.00007 -0.04702 -0.04717 -2.06550 D73 0.05242 0.00054 -0.00007 -0.04871 -0.04877 0.00366 D74 2.17302 -0.00007 -0.00007 -0.05791 -0.05842 2.11460 D75 1.14855 -0.00105 0.00006 -0.07117 -0.07096 1.07758 D76 -3.06389 -0.00067 0.00005 -0.07285 -0.07255 -3.13644 D77 -0.94329 -0.00128 0.00006 -0.08205 -0.08220 -1.02550 D78 -0.06167 0.00042 0.00002 0.04494 0.04486 -0.01681 D79 -2.17594 -0.00027 0.00004 0.07069 0.06990 -2.10604 D80 2.04974 0.00019 0.00003 0.06656 0.06622 2.11596 D81 2.03424 0.00054 0.00002 0.04402 0.04391 2.07815 D82 -0.08004 -0.00015 0.00004 0.06977 0.06896 -0.01108 D83 -2.13754 0.00031 0.00003 0.06564 0.06527 -2.07226 D84 -2.23081 0.00097 0.00004 0.07067 0.07106 -2.15975 D85 1.93809 0.00029 0.00005 0.09642 0.09611 2.03420 D86 -0.11940 0.00075 0.00005 0.09229 0.09242 -0.02698 Item Value Threshold Converged? Maximum Force 0.005143 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.251814 0.001800 NO RMS Displacement 0.041044 0.001200 NO Predicted change in Energy=-1.223429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890682 0.539961 -0.604538 2 6 0 -0.477251 0.455997 -0.068464 3 6 0 -1.311049 2.869353 -0.520780 4 6 0 -2.317477 1.787128 -0.842541 5 1 0 -2.481107 -0.353246 -0.785933 6 1 0 -3.297270 2.031517 -1.241245 7 1 0 -1.683157 3.872060 -0.744548 8 1 0 -0.148737 -0.573177 0.093418 9 6 0 -0.893343 2.738659 0.969428 10 1 0 -0.101652 3.466144 1.187361 11 1 0 -1.744433 2.993597 1.607241 12 6 0 -0.403568 1.287435 1.241555 13 1 0 0.623769 1.281928 1.623895 14 1 0 -1.028456 0.802227 1.997541 15 6 0 0.408396 0.490571 -2.470136 16 6 0 -0.295748 2.632203 -2.856249 17 8 0 -0.021482 1.391537 -3.419618 18 8 0 -0.687266 3.547861 -3.521318 19 8 0 0.577296 -0.666729 -2.742225 20 6 0 0.466412 1.152714 -1.093077 21 1 0 1.499824 1.089744 -0.731867 22 6 0 -0.017219 2.588100 -1.351892 23 1 0 0.737171 3.344083 -1.110594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514006 0.000000 3 C 2.401886 2.593086 0.000000 4 C 1.339487 2.399487 1.512493 0.000000 5 H 1.085967 2.277076 3.438675 2.147366 0.000000 6 H 2.146771 3.436596 2.272909 1.085674 2.561353 7 H 3.341489 3.685212 1.092684 2.181491 4.300191 8 H 2.181878 1.092394 3.684999 3.339235 2.502314 9 C 2.882070 2.541830 1.553152 2.493351 3.893862 10 H 3.869635 3.283163 2.176361 3.442306 4.913597 11 H 3.306613 3.294413 2.175255 2.790229 4.179872 12 C 2.485616 1.553341 2.536102 2.873360 3.334473 13 H 3.440769 2.181395 3.295917 3.871622 4.256914 14 H 2.753731 2.166121 3.270292 3.270730 3.345600 15 C 2.961191 2.559999 3.523504 3.429360 3.449318 16 C 3.462873 3.541266 2.557634 2.975997 4.239682 17 O 3.484790 3.509017 3.500027 3.474106 4.003788 18 O 4.359274 4.639605 3.138902 3.596333 5.091054 19 O 3.480908 3.085706 4.583071 4.243810 3.644061 20 C 2.483954 1.557480 2.536482 2.866232 3.324172 21 H 3.437151 2.179579 3.333553 3.882059 4.234732 22 C 2.874590 2.530747 1.563280 2.488409 3.878474 23 H 3.876184 3.301802 2.183679 3.439016 4.912530 6 7 8 9 10 6 H 0.000000 7 H 2.497933 0.000000 8 H 4.298723 4.776689 0.000000 9 C 3.341555 2.201390 3.505722 0.000000 10 H 4.262424 2.529466 4.185098 1.097044 0.000000 11 H 3.383900 2.511248 4.190440 1.093688 1.760207 12 C 3.884775 3.501748 2.201144 1.555630 2.200196 13 H 4.913803 4.200025 2.525973 2.202730 2.342562 14 H 4.141064 4.167920 2.508252 2.196597 2.934588 15 C 4.197219 4.334364 2.830859 4.310339 4.742517 16 C 3.460953 2.814503 4.358510 3.873533 4.133269 17 O 3.985683 4.008760 4.027123 4.673180 5.053186 18 O 3.782876 2.967719 5.508110 4.567721 4.745659 19 O 4.954365 5.449859 2.928608 5.247458 5.743105 20 C 3.867758 3.483814 2.182859 2.935657 3.297735 21 H 4.915132 4.227625 2.482772 3.367577 3.448977 22 C 3.328778 2.189239 3.478489 2.485717 2.688103 23 H 4.244598 2.504143 4.192779 2.711384 2.449310 11 12 13 14 15 11 H 0.000000 12 C 2.200599 0.000000 13 H 2.922066 1.096191 0.000000 14 H 2.338175 1.094270 1.760559 0.000000 15 C 5.246410 3.882129 4.175371 4.703383 0.000000 16 C 4.706595 4.314165 4.768694 5.238793 2.287245 17 O 5.550178 4.677966 5.085803 5.541381 1.377698 18 O 5.265637 5.279675 5.772909 6.173550 3.413573 19 O 6.140543 4.544376 4.781467 5.215520 1.200792 20 C 3.945682 2.495099 2.724591 3.450998 1.529082 21 H 4.429592 2.748887 2.520719 3.731559 2.138178 22 C 3.450241 2.926937 3.312440 3.928185 2.414797 23 H 3.697002 3.326212 3.426773 4.386225 3.177889 16 17 18 19 20 16 C 0.000000 17 O 1.389914 0.000000 18 O 1.197511 2.259058 0.000000 19 O 3.414405 2.248078 4.468654 0.000000 20 C 2.424573 2.389116 3.600564 2.458120 0.000000 21 H 3.180607 3.103138 4.313553 2.824499 1.096531 22 C 1.530560 2.388990 2.465059 3.588925 1.536625 23 H 2.149652 3.117625 2.807514 4.332942 2.208102 21 22 23 21 H 0.000000 22 C 2.220568 0.000000 23 H 2.409796 1.094915 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 -0.942532 0.711837 1.446603 2 6 0 -1.080675 1.285928 0.052490 3 6 0 -1.035721 -1.305093 0.145694 4 6 0 -0.914129 -0.626580 1.491975 5 1 0 -0.859988 1.354902 2.317797 6 1 0 -0.805487 -1.204397 2.404669 7 1 0 -0.989313 -2.394513 0.216176 8 1 0 -1.077126 2.378288 0.044669 9 6 0 -2.350479 -0.836102 -0.535289 10 1 0 -2.403509 -1.258187 -1.546494 11 1 0 -3.206068 -1.230974 0.019866 12 6 0 -2.380696 0.718571 -0.580693 13 1 0 -2.478013 1.082324 -1.610181 14 1 0 -3.238063 1.106601 -0.022320 15 6 0 1.460665 1.153534 -0.226179 16 6 0 1.495267 -1.132980 -0.179828 17 8 0 2.197367 0.034603 0.095250 18 8 0 1.967355 -2.211958 0.036903 19 8 0 1.848879 2.255098 0.052655 20 6 0 0.104013 0.751471 -0.805774 21 1 0 0.032696 1.168101 -1.817561 22 6 0 0.124159 -0.784453 -0.763953 23 1 0 0.036819 -1.240888 -1.755355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2880178 0.8991837 0.6668990 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.3741241151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.016822 -0.004612 0.012998 Ang= -2.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757371939 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0091 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 0.000646289 0.000562437 0.000158933 2 6 -0.001045535 -0.001115155 -0.001014246 3 6 0.002097488 -0.000161712 -0.000682703 4 6 -0.000328849 -0.000080433 0.000969250 5 1 -0.000206649 0.000058568 0.000091800 6 1 -0.000591826 -0.000199183 0.000209185 7 1 0.000143150 -0.000069626 -0.000391316 8 1 -0.000199517 -0.000169961 -0.000131970 9 6 0.000147011 -0.000109050 0.000147573 10 1 -0.000264294 -0.000008234 0.000193387 11 1 -0.000350062 -0.000319260 0.000291010 12 6 -0.000785996 -0.000562882 0.000801428 13 1 0.000339238 0.000206668 0.000076300 14 1 0.000236315 0.000162732 0.000392991 15 6 -0.009896838 -0.011692773 0.007117475 16 6 0.003823292 0.002513912 0.002962555 17 8 0.001126544 0.005041003 -0.003120993 18 8 -0.000609228 -0.000743866 0.001122597 19 8 0.005355073 0.003624362 0.000250938 20 6 0.003081295 -0.001479009 -0.004680680 21 1 -0.000324593 0.002043512 0.000251607 22 6 -0.002384727 0.001760343 -0.003714508 23 1 -0.000007582 0.000737605 -0.001300612 ------------------------------------------------------------------- Cartesian Forces: Max 0.011692773 RMS 0.002614201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005575341 RMS 0.000998943 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.35D-05 DEPred=-1.22D-03 R= 1.92D-02 Trust test= 1.92D-02 RLast= 4.81D-01 DXMaxT set to 7.50D-01 ITU= -1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00318 0.00490 0.00728 0.01156 Eigenvalues --- 0.01192 0.01419 0.02063 0.02342 0.02838 Eigenvalues --- 0.03237 0.03652 0.04420 0.04430 0.04581 Eigenvalues --- 0.04788 0.04948 0.05017 0.05096 0.05459 Eigenvalues --- 0.05898 0.06485 0.07130 0.07791 0.07823 Eigenvalues --- 0.07887 0.08221 0.08684 0.09450 0.09943 Eigenvalues --- 0.12086 0.13137 0.15167 0.15848 0.15969 Eigenvalues --- 0.17003 0.18188 0.21531 0.22109 0.24056 Eigenvalues --- 0.24305 0.24704 0.25359 0.26707 0.26869 Eigenvalues --- 0.27541 0.28530 0.29038 0.29640 0.33188 Eigenvalues --- 0.36694 0.37219 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37238 0.37244 0.37380 Eigenvalues --- 0.42428 0.81405 0.96379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.51595015D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51150 0.48850 Iteration 1 RMS(Cart)= 0.05692972 RMS(Int)= 0.02054853 Iteration 2 RMS(Cart)= 0.01790125 RMS(Int)= 0.00271148 Iteration 3 RMS(Cart)= 0.00057394 RMS(Int)= 0.00263089 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00263089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 -0.00055 0.00130 -0.00213 -0.00058 2.86048 R2 2.53126 0.00004 -0.00040 -0.00116 -0.00090 2.53036 R3 2.05218 0.00005 0.00001 0.00293 0.00295 2.05513 R4 2.06433 0.00008 -0.00007 0.00266 0.00260 2.06692 R5 2.93539 0.00074 0.00229 -0.00561 -0.00345 2.93194 R6 2.94321 0.00094 -0.00090 0.00172 0.00132 2.94453 R7 2.85820 0.00069 0.00079 -0.00582 -0.00473 2.85347 R8 2.06487 -0.00003 0.00050 0.00093 0.00143 2.06631 R9 2.93503 0.00057 0.00529 -0.00290 0.00194 2.93698 R10 2.95417 -0.00003 -0.00341 0.02130 0.01753 2.97170 R11 2.05163 0.00041 0.00067 0.00179 0.00246 2.05408 R12 2.07311 -0.00016 0.00028 0.00029 0.00058 2.07369 R13 2.06677 0.00037 0.00051 0.00129 0.00180 2.06857 R14 2.93971 -0.00023 0.00027 0.00362 0.00303 2.94274 R15 2.07150 0.00034 0.00065 0.00061 0.00125 2.07275 R16 2.06787 0.00007 0.00030 0.00109 0.00139 2.06926 R17 2.60347 0.00558 0.01948 -0.05946 -0.03914 2.56434 R18 2.26917 -0.00280 -0.00549 0.00713 0.00164 2.27081 R19 2.88955 -0.00273 -0.00079 -0.05071 -0.04993 2.83962 R20 2.62656 0.00068 -0.00355 0.01992 0.01535 2.64191 R21 2.26297 -0.00100 -0.00010 -0.00713 -0.00723 2.25573 R22 2.89234 -0.00456 -0.02103 0.09714 0.07460 2.96694 R23 2.07214 -0.00034 0.00098 0.00227 0.00325 2.07539 R24 2.90380 0.00210 0.00309 -0.00726 -0.00376 2.90004 R25 2.06909 0.00022 0.00007 0.00091 0.00098 2.07007 A1 1.99545 0.00005 -0.00068 0.00790 0.00708 2.00254 A2 2.11893 0.00016 0.00001 0.00058 -0.00026 2.11868 A3 2.16869 -0.00020 0.00072 -0.00766 -0.00782 2.16087 A4 1.96651 0.00029 0.00151 -0.00770 -0.00587 1.96064 A5 1.88937 -0.00041 -0.00880 0.01056 0.00171 1.89108 A6 1.88378 0.00009 -0.00612 0.01720 0.01083 1.89461 A7 1.94447 -0.00027 -0.00134 0.01009 0.00837 1.95284 A8 1.91424 0.00005 0.00169 -0.00556 -0.00407 1.91017 A9 1.86151 0.00026 0.01341 -0.02522 -0.01108 1.85042 A10 1.96756 0.00018 -0.00391 0.01217 0.00852 1.97608 A11 1.89955 -0.00105 -0.00238 -0.00685 -0.00908 1.89047 A12 1.88482 0.00050 0.01001 -0.01254 -0.00302 1.88180 A13 1.94474 0.00014 0.00050 0.00262 0.00273 1.94748 A14 1.91566 -0.00063 0.00091 -0.00736 -0.00635 1.90931 A15 1.84666 0.00091 -0.00492 0.01142 0.00694 1.85360 A16 2.00027 0.00018 0.00065 -0.00501 -0.00467 1.99560 A17 2.16807 -0.00041 0.00069 -0.00828 -0.00864 2.15944 A18 2.11481 0.00023 -0.00132 0.01381 0.01138 2.12619 A19 1.90592 -0.00019 -0.00531 0.01114 0.00592 1.91184 A20 1.90778 0.00021 0.00562 -0.01040 -0.00480 1.90298 A21 1.90818 0.00026 0.00068 0.00137 0.00195 1.91013 A22 1.86623 0.00005 -0.00054 0.00311 0.00255 1.86878 A23 1.93550 0.00004 -0.00097 0.00045 -0.00066 1.93483 A24 1.93954 -0.00038 0.00043 -0.00555 -0.00490 1.93464 A25 1.91439 -0.00009 -0.00197 -0.00006 -0.00177 1.91262 A26 1.91338 0.00024 0.00904 -0.01762 -0.00873 1.90465 A27 1.89464 0.00010 -0.00716 0.01928 0.01211 1.90676 A28 1.93988 -0.00031 0.00194 -0.00549 -0.00375 1.93614 A29 1.93340 0.00016 -0.00119 0.00119 0.00007 1.93347 A30 1.86711 -0.00008 -0.00080 0.00312 0.00235 1.86945 A31 2.11531 0.00207 0.00579 -0.01572 -0.02824 2.08707 A32 1.92763 -0.00249 -0.01026 0.03432 0.01613 1.94376 A33 2.23455 0.00087 0.00715 0.00848 -0.00332 2.23123 A34 2.11991 0.00048 -0.00224 0.01480 0.00252 2.12243 A35 1.91427 0.00019 0.00108 -0.00647 -0.01110 1.90316 A36 2.24900 -0.00067 0.00102 -0.00801 -0.01625 2.23275 A37 1.94547 0.00036 0.00167 -0.00991 -0.00143 1.94404 A38 1.95601 -0.00122 -0.00202 0.00414 0.00109 1.95711 A39 1.90564 0.00060 0.01456 -0.00723 0.00774 1.91338 A40 1.91556 0.00029 0.00598 -0.00951 -0.00433 1.91122 A41 1.88342 0.00019 -0.00492 0.00021 -0.00573 1.87768 A42 1.81406 0.00138 -0.00027 0.02531 0.02797 1.84204 A43 1.98859 -0.00130 -0.01483 -0.01126 -0.02654 1.96205 A44 1.94631 0.00086 0.01064 0.02313 0.03177 1.97807 A45 1.91665 -0.00091 -0.00690 0.01081 0.00466 1.92131 A46 1.90588 0.00041 -0.00639 -0.00308 -0.00901 1.89687 A47 1.82321 0.00053 0.00576 -0.04352 -0.03609 1.78712 A48 1.89874 -0.00129 -0.00624 0.00688 0.00067 1.89941 A49 1.97250 0.00042 0.00404 0.00544 0.00853 1.98104 D1 -3.11783 -0.00030 -0.00026 0.01370 0.01293 -3.10491 D2 1.00698 0.00015 0.00672 -0.00161 0.00498 1.01195 D3 -1.00164 0.00001 -0.00137 0.01364 0.01149 -0.99015 D4 0.00833 -0.00006 0.00709 0.07009 0.07696 0.08529 D5 -2.15005 0.00038 0.01406 0.05478 0.06901 -2.08103 D6 2.12452 0.00024 0.00597 0.07003 0.07553 2.20005 D7 -0.00762 0.00042 0.00362 -0.01589 -0.01236 -0.01997 D8 3.12546 0.00034 0.00922 0.05374 0.06251 -3.09521 D9 -3.13328 0.00018 -0.00397 -0.07421 -0.07823 3.07168 D10 -0.00020 0.00010 0.00163 -0.00458 -0.00336 -0.00356 D11 -0.95961 -0.00033 -0.01979 0.04875 0.02872 -0.93089 D12 -3.09420 -0.00004 -0.02687 0.06705 0.04007 -3.05413 D13 1.15509 -0.00013 -0.02677 0.06215 0.03530 1.19039 D14 -3.13120 -0.00023 -0.01475 0.04434 0.02932 -3.10187 D15 1.01739 0.00007 -0.02182 0.06264 0.04068 1.05807 D16 -1.01650 -0.00003 -0.02172 0.05773 0.03590 -0.98060 D17 1.06354 -0.00030 -0.02455 0.06104 0.03645 1.09999 D18 -1.07105 0.00000 -0.03163 0.07934 0.04781 -1.02325 D19 -3.10494 -0.00010 -0.03153 0.07444 0.04303 -3.06191 D20 -1.04047 -0.00130 0.01282 -0.06159 -0.05069 -1.09115 D21 -3.12619 -0.00117 0.01054 -0.05967 -0.04935 3.10764 D22 0.96574 -0.00014 0.01498 -0.03394 -0.01829 0.94745 D23 1.10792 -0.00085 0.01181 -0.06353 -0.05354 1.05438 D24 -0.97780 -0.00073 0.00953 -0.06161 -0.05221 -1.03001 D25 3.11413 0.00030 0.01398 -0.03588 -0.02114 3.09299 D26 -3.06736 -0.00100 0.01937 -0.06952 -0.05230 -3.11966 D27 1.13010 -0.00087 0.01709 -0.06760 -0.05097 1.07914 D28 -1.06115 0.00015 0.02154 -0.04187 -0.01990 -1.08106 D29 3.12189 -0.00011 0.00137 -0.00286 -0.00109 3.12079 D30 -0.01148 -0.00004 -0.00404 -0.07003 -0.07427 -0.08574 D31 -0.99442 -0.00058 -0.00240 0.00394 0.00162 -0.99280 D32 2.15539 -0.00050 -0.00781 -0.06323 -0.07155 2.08384 D33 1.00253 0.00022 -0.00420 0.00729 0.00357 1.00610 D34 -2.13084 0.00030 -0.00961 -0.05988 -0.06960 -2.20044 D35 3.05918 0.00036 -0.01600 0.05039 0.03431 3.09350 D36 -1.18790 0.00043 -0.01651 0.05456 0.03800 -1.14990 D37 0.93872 0.00026 -0.01195 0.04202 0.03017 0.96889 D38 -1.04368 -0.00006 -0.02232 0.06282 0.04054 -1.00314 D39 0.99242 0.00002 -0.02283 0.06699 0.04423 1.03665 D40 3.11904 -0.00016 -0.01827 0.05445 0.03641 -3.12774 D41 1.03751 -0.00019 -0.02393 0.06233 0.03862 1.07614 D42 3.07361 -0.00012 -0.02444 0.06650 0.04231 3.11592 D43 -1.08296 -0.00029 -0.01988 0.05396 0.03449 -1.04847 D44 1.07255 0.00072 0.02624 -0.05977 -0.03263 1.03992 D45 -0.93986 0.00011 0.01720 -0.02659 -0.00977 -0.94962 D46 -3.11175 -0.00008 0.02087 -0.03857 -0.01749 -3.12924 D47 -1.07869 0.00057 0.02396 -0.06211 -0.03723 -1.11592 D48 -3.09109 -0.00004 0.01492 -0.02893 -0.01437 -3.10546 D49 1.02020 -0.00023 0.01860 -0.04092 -0.02209 0.99811 D50 3.10422 0.00021 0.02573 -0.06792 -0.04108 3.06314 D51 1.09182 -0.00040 0.01669 -0.03474 -0.01822 1.07360 D52 -1.08008 -0.00059 0.02036 -0.04673 -0.02594 -1.10602 D53 0.01236 -0.00021 0.02094 -0.05858 -0.03755 -0.02519 D54 2.13109 -0.00018 0.03229 -0.08435 -0.05206 2.07903 D55 -2.07882 -0.00038 0.03177 -0.08322 -0.05150 -2.13032 D56 -2.09014 -0.00018 0.02769 -0.07360 -0.04577 -2.13590 D57 0.02860 -0.00014 0.03904 -0.09938 -0.06029 -0.03169 D58 2.10188 -0.00034 0.03852 -0.09825 -0.05973 2.04215 D59 2.11973 -0.00002 0.02871 -0.07419 -0.04536 2.07437 D60 -2.04472 0.00001 0.04007 -0.09997 -0.05988 -2.10459 D61 0.02856 -0.00019 0.03954 -0.09884 -0.05932 -0.03076 D62 3.02162 0.00270 0.04126 0.19161 0.22861 -3.03296 D63 -0.01426 -0.00146 -0.02046 -0.05958 -0.07959 -0.09386 D64 2.08306 0.00215 0.03964 0.01291 0.05277 2.13583 D65 -2.10143 0.00228 0.05321 0.00661 0.05926 -2.04217 D66 0.01571 0.00160 0.03369 0.00707 0.04038 0.05610 D67 -0.94370 -0.00244 -0.02746 -0.25828 -0.28539 -1.22909 D68 1.15500 -0.00231 -0.01389 -0.26458 -0.27890 0.87610 D69 -3.01105 -0.00299 -0.03340 -0.26412 -0.29777 2.97437 D70 -3.13645 0.00130 -0.01308 0.31751 0.30586 -2.83059 D71 0.00651 0.00067 -0.00253 0.08800 0.08452 0.09103 D72 -2.06550 0.00069 0.02304 -0.07822 -0.05457 -2.12007 D73 0.00366 0.00036 0.02382 -0.07926 -0.05491 -0.05125 D74 2.11460 0.00049 0.02854 -0.09341 -0.06409 2.05051 D75 1.07758 0.00001 0.03466 -0.32964 -0.29390 0.78369 D76 -3.13644 -0.00032 0.03544 -0.33068 -0.29423 2.85251 D77 -1.02550 -0.00019 0.04016 -0.34484 -0.30342 -1.32891 D78 -0.01681 0.00022 -0.02191 0.03607 0.01399 -0.00282 D79 -2.10604 -0.00064 -0.03415 0.02790 -0.00527 -2.11132 D80 2.11596 0.00037 -0.03235 0.04374 0.01172 2.12768 D81 2.07815 -0.00030 -0.02145 0.05035 0.02895 2.10710 D82 -0.01108 -0.00116 -0.03369 0.04219 0.00969 -0.00139 D83 -2.07226 -0.00015 -0.03189 0.05803 0.02668 -2.04558 D84 -2.15975 0.00014 -0.03471 0.06076 0.02562 -2.13414 D85 2.03420 -0.00072 -0.04695 0.05260 0.00635 2.04055 D86 -0.02698 0.00029 -0.04515 0.06844 0.02335 -0.00364 Item Value Threshold Converged? Maximum Force 0.005575 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.527046 0.001800 NO RMS Displacement 0.069954 0.001200 NO Predicted change in Energy=-1.935055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932208 0.586660 -0.612148 2 6 0 -0.516500 0.457607 -0.092150 3 6 0 -1.301602 2.895598 -0.508406 4 6 0 -2.332877 1.843769 -0.840377 5 1 0 -2.571367 -0.284295 -0.737154 6 1 0 -3.333112 2.107143 -1.174555 7 1 0 -1.640015 3.913396 -0.720963 8 1 0 -0.217704 -0.585510 0.045534 9 6 0 -0.895252 2.727853 0.982304 10 1 0 -0.109335 3.451776 1.232193 11 1 0 -1.757811 2.958532 1.615558 12 6 0 -0.403833 1.270216 1.224728 13 1 0 0.638695 1.259716 1.565481 14 1 0 -1.001747 0.782877 2.001923 15 6 0 0.423518 0.477431 -2.451443 16 6 0 -0.263580 2.599794 -2.901924 17 8 0 0.084978 1.353510 -3.430879 18 8 0 -0.880948 3.398996 -3.538329 19 8 0 0.856197 -0.604094 -2.746538 20 6 0 0.448219 1.144154 -1.105016 21 1 0 1.478166 1.091244 -0.727443 22 6 0 -0.010999 2.587423 -1.352387 23 1 0 0.752089 3.335870 -1.112591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513699 0.000000 3 C 2.395751 2.594891 0.000000 4 C 1.339010 2.404270 1.509993 0.000000 5 H 1.087526 2.277922 3.431669 2.143872 0.000000 6 H 2.142592 3.438878 2.278695 1.086974 2.547656 7 H 3.341316 3.687841 1.093443 2.185789 4.299801 8 H 2.178544 1.093768 3.687791 3.340688 2.498612 9 C 2.863960 2.540064 1.554180 2.484057 3.852134 10 H 3.864370 3.299200 2.181862 3.438804 4.888574 11 H 3.258660 3.272880 2.173318 2.757719 4.088160 12 C 2.485417 1.551514 2.540002 2.883546 3.311146 13 H 3.435785 2.173843 3.277480 3.867753 4.241532 14 H 2.781659 2.174030 3.294732 3.313015 3.332432 15 C 2.990716 2.539742 3.549501 3.472769 3.533886 16 C 3.475643 3.542282 2.625626 3.017206 4.281364 17 O 3.549978 3.508779 3.583501 3.577300 4.122466 18 O 4.192483 4.545409 3.100127 3.435952 4.926533 19 O 3.707927 3.171322 4.681151 4.449233 3.985987 20 C 2.494023 1.558181 2.546639 2.879928 3.360608 21 H 3.449427 2.187186 3.321261 3.886270 4.276788 22 C 2.870898 2.525836 1.572556 2.491244 3.896250 23 H 3.874796 3.306813 2.185526 3.437656 4.928682 6 7 8 9 10 6 H 0.000000 7 H 2.516918 0.000000 8 H 4.294737 4.780235 0.000000 9 C 3.313682 2.204837 3.509272 0.000000 10 H 4.241841 2.524063 4.209464 1.097349 0.000000 11 H 3.315294 2.526851 4.170988 1.094638 1.762875 12 C 3.877846 3.507173 2.206550 1.557231 2.201361 13 H 4.899101 4.178800 2.539393 2.201934 2.340034 14 H 4.156796 4.197814 2.512900 2.198612 2.917517 15 C 4.289367 4.365613 2.788531 4.312096 4.764435 16 C 3.556478 2.894255 4.340020 3.937339 4.223812 17 O 4.164408 4.107585 3.992100 4.725024 5.117101 18 O 3.642721 2.962826 5.400023 4.570203 4.832810 19 O 5.231849 5.544524 2.991533 5.298463 5.763041 20 C 3.902646 3.489544 2.181503 2.944473 3.331447 21 H 4.937647 4.205667 2.506985 3.351840 3.454337 22 C 3.361359 2.193306 3.473387 2.500482 2.727056 23 H 4.266436 2.491800 4.202258 2.733496 2.500700 11 12 13 14 15 11 H 0.000000 12 C 2.199185 0.000000 13 H 2.937980 1.096853 0.000000 14 H 2.335463 1.095004 1.763209 0.000000 15 C 5.239709 3.850617 4.098042 4.685845 0.000000 16 C 4.771694 4.337822 4.750538 5.281457 2.275842 17 O 5.607003 4.681938 5.027824 5.569733 1.356989 18 O 5.246470 5.238898 5.738877 6.128055 3.379126 19 O 6.209124 4.568552 4.702616 5.284271 1.201661 20 C 3.944624 2.483866 2.679775 3.447607 1.502662 21 H 4.409984 2.717521 2.447569 3.700608 2.112161 22 C 3.463780 2.920767 3.270912 3.935653 2.418428 23 H 3.726228 3.326581 3.390479 4.392483 3.173508 16 17 18 19 20 16 C 0.000000 17 O 1.398037 0.000000 18 O 1.193683 2.264634 0.000000 19 O 3.397491 2.212536 4.435012 0.000000 20 C 2.419591 2.363347 3.573794 2.432573 0.000000 21 H 3.168244 3.052592 4.334999 2.708830 1.098250 22 C 1.570036 2.419066 2.488735 3.589076 1.534634 23 H 2.185201 3.122377 2.924892 4.266607 2.212694 21 22 23 21 H 0.000000 22 C 2.201526 0.000000 23 H 2.390370 1.095434 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 -0.949523 0.556376 1.519930 2 6 0 -1.003915 1.307232 0.206712 3 6 0 -1.134220 -1.275008 -0.013544 4 6 0 -1.002600 -0.776702 1.405768 5 1 0 -0.918342 1.081433 2.471800 6 1 0 -1.016112 -1.455094 2.254952 7 1 0 -1.155077 -2.365759 -0.087324 8 1 0 -0.920972 2.389322 0.342838 9 6 0 -2.404568 -0.635249 -0.639963 10 1 0 -2.492698 -0.945590 -1.688818 11 1 0 -3.289193 -1.013130 -0.117588 12 6 0 -2.313979 0.915180 -0.526241 13 1 0 -2.324155 1.382157 -1.518670 14 1 0 -3.170464 1.314847 0.026690 15 6 0 1.508498 1.093122 -0.096987 16 6 0 1.477414 -1.176254 -0.265586 17 8 0 2.230659 -0.044781 0.061371 18 8 0 1.800646 -2.267992 0.092895 19 8 0 2.045800 2.159859 0.034802 20 6 0 0.161547 0.807497 -0.698766 21 1 0 0.117795 1.316589 -1.670910 22 6 0 0.086966 -0.719360 -0.833842 23 1 0 -0.001339 -1.062462 -1.870403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977265 0.8859514 0.6624418 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1983619157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999034 -0.033946 0.005519 0.027344 Ang= -5.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.750472835 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0091 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 -0.000723084 -0.001004744 0.001050108 2 6 0.000783601 -0.000625516 0.000500646 3 6 0.005030697 0.000271470 -0.009328822 4 6 -0.002641668 -0.000247603 0.003712650 5 1 0.001260028 0.000283313 -0.001422076 6 1 0.001084434 0.000430109 -0.001046634 7 1 -0.000600507 -0.000871782 0.000065135 8 1 0.000171971 0.000744745 0.000644160 9 6 0.001503691 -0.000791236 -0.000517380 10 1 -0.000435783 -0.000119324 0.000065141 11 1 0.000173925 0.000134326 -0.000421420 12 6 -0.001426834 -0.000210868 0.002523823 13 1 -0.000244625 -0.000007491 0.000574213 14 1 0.000460099 0.000315470 -0.000054514 15 6 0.034654655 -0.008816731 -0.005521905 16 6 -0.022969182 -0.010145726 0.025647133 17 8 -0.009492097 0.020480511 -0.009735331 18 8 0.009044322 0.007661723 -0.006204548 19 8 -0.009339012 -0.008431580 0.005860843 20 6 -0.005017629 0.000553220 0.011416325 21 1 -0.001761342 -0.001904190 -0.000927674 22 6 -0.000851725 0.003326857 -0.016320859 23 1 0.001336066 -0.001024954 -0.000559015 ------------------------------------------------------------------- Cartesian Forces: Max 0.034654655 RMS 0.007779854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019713009 RMS 0.003159938 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 6.90D-03 DEPred=-1.94D-03 R=-3.57D+00 Trust test=-3.57D+00 RLast= 9.10D-01 DXMaxT set to 3.75D-01 ITU= -1 -1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82244. Iteration 1 RMS(Cart)= 0.05236212 RMS(Int)= 0.00945099 Iteration 2 RMS(Cart)= 0.00828127 RMS(Int)= 0.00043266 Iteration 3 RMS(Cart)= 0.00014411 RMS(Int)= 0.00040353 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00040353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86048 0.00069 0.00048 0.00000 0.00045 2.86093 R2 2.53036 0.00097 0.00074 0.00000 0.00066 2.53102 R3 2.05513 -0.00080 -0.00242 0.00000 -0.00242 2.05270 R4 2.06692 -0.00058 -0.00214 0.00000 -0.00214 2.06479 R5 2.93194 0.00077 0.00284 0.00000 0.00286 2.93479 R6 2.94453 0.00062 -0.00109 0.00000 -0.00114 2.94340 R7 2.85347 0.00002 0.00389 0.00000 0.00384 2.85731 R8 2.06631 -0.00064 -0.00118 0.00000 -0.00118 2.06513 R9 2.93698 0.00114 -0.00160 0.00000 -0.00155 2.93543 R10 2.97170 -0.00615 -0.01442 0.00000 -0.01438 2.95732 R11 2.05408 -0.00057 -0.00202 0.00000 -0.00202 2.05206 R12 2.07369 -0.00038 -0.00047 0.00000 -0.00047 2.07321 R13 2.06857 -0.00035 -0.00148 0.00000 -0.00148 2.06709 R14 2.94274 -0.00034 -0.00249 0.00000 -0.00239 2.94035 R15 2.07275 -0.00005 -0.00103 0.00000 -0.00103 2.07172 R16 2.06926 -0.00043 -0.00114 0.00000 -0.00114 2.06812 R17 2.56434 0.01971 0.03219 0.00000 0.03203 2.59636 R18 2.27081 0.00278 -0.00135 0.00000 -0.00135 2.26946 R19 2.83962 0.00715 0.04106 0.00000 0.04081 2.88043 R20 2.64191 -0.00193 -0.01263 0.00000 -0.01249 2.62941 R21 2.25573 0.00376 0.00595 0.00000 0.00595 2.26168 R22 2.96694 -0.01599 -0.06135 0.00000 -0.06110 2.90584 R23 2.07539 -0.00188 -0.00267 0.00000 -0.00267 2.07272 R24 2.90004 0.00455 0.00310 0.00000 0.00310 2.90313 R25 2.07007 0.00011 -0.00081 0.00000 -0.00081 2.06926 A1 2.00254 0.00054 -0.00583 0.00000 -0.00579 1.99675 A2 2.11868 -0.00064 0.00021 0.00000 0.00033 2.11901 A3 2.16087 0.00011 0.00643 0.00000 0.00655 2.16742 A4 1.96064 0.00017 0.00483 0.00000 0.00479 1.96544 A5 1.89108 0.00012 -0.00141 0.00000 -0.00141 1.88967 A6 1.89461 -0.00125 -0.00891 0.00000 -0.00888 1.88573 A7 1.95284 -0.00041 -0.00688 0.00000 -0.00683 1.94601 A8 1.91017 0.00029 0.00334 0.00000 0.00336 1.91353 A9 1.85042 0.00110 0.00912 0.00000 0.00905 1.85947 A10 1.97608 0.00032 -0.00701 0.00000 -0.00703 1.96905 A11 1.89047 -0.00129 0.00747 0.00000 0.00744 1.89791 A12 1.88180 0.00117 0.00248 0.00000 0.00254 1.88434 A13 1.94748 -0.00005 -0.00225 0.00000 -0.00221 1.94527 A14 1.90931 -0.00071 0.00522 0.00000 0.00520 1.91451 A15 1.85360 0.00063 -0.00571 0.00000 -0.00574 1.84785 A16 1.99560 -0.00060 0.00384 0.00000 0.00389 1.99949 A17 2.15944 0.00088 0.00710 0.00000 0.00726 2.16670 A18 2.12619 -0.00024 -0.00936 0.00000 -0.00920 2.11699 A19 1.91184 -0.00059 -0.00487 0.00000 -0.00488 1.90696 A20 1.90298 -0.00087 0.00395 0.00000 0.00394 1.90692 A21 1.91013 0.00212 -0.00161 0.00000 -0.00157 1.90856 A22 1.86878 0.00026 -0.00210 0.00000 -0.00209 1.86669 A23 1.93483 -0.00052 0.00055 0.00000 0.00056 1.93539 A24 1.93464 -0.00047 0.00403 0.00000 0.00400 1.93864 A25 1.91262 -0.00184 0.00145 0.00000 0.00146 1.91408 A26 1.90465 0.00090 0.00718 0.00000 0.00718 1.91183 A27 1.90676 0.00060 -0.00996 0.00000 -0.00997 1.89679 A28 1.93614 0.00008 0.00308 0.00000 0.00311 1.93925 A29 1.93347 0.00084 -0.00006 0.00000 -0.00007 1.93339 A30 1.86945 -0.00052 -0.00193 0.00000 -0.00193 1.86752 A31 2.08707 0.01055 0.02323 0.00000 0.02616 2.11323 A32 1.94376 -0.00869 -0.01326 0.00000 -0.01194 1.93182 A33 2.23123 -0.00016 0.00273 0.00000 0.00562 2.23684 A34 2.12243 -0.00251 -0.00207 0.00000 -0.00067 2.12176 A35 1.90316 0.00248 0.00913 0.00000 0.01004 1.91321 A36 2.23275 0.00210 0.01336 0.00000 0.01474 2.24750 A37 1.94404 0.00130 0.00117 0.00000 0.00013 1.94417 A38 1.95711 0.00208 -0.00090 0.00000 -0.00071 1.95640 A39 1.91338 -0.00016 -0.00637 0.00000 -0.00645 1.90693 A40 1.91122 -0.00060 0.00356 0.00000 0.00367 1.91490 A41 1.87768 -0.00131 0.00472 0.00000 0.00484 1.88252 A42 1.84204 -0.00127 -0.02301 0.00000 -0.02345 1.81859 A43 1.96205 0.00130 0.02182 0.00000 0.02195 1.98400 A44 1.97807 -0.00598 -0.02613 0.00000 -0.02596 1.95211 A45 1.92131 0.00005 -0.00383 0.00000 -0.00389 1.91741 A46 1.89687 0.00196 0.00741 0.00000 0.00734 1.90422 A47 1.78712 0.00620 0.02968 0.00000 0.02948 1.81660 A48 1.89941 -0.00005 -0.00055 0.00000 -0.00051 1.89890 A49 1.98104 -0.00234 -0.00702 0.00000 -0.00689 1.97415 D1 -3.10491 0.00010 -0.01063 0.00000 -0.01057 -3.11547 D2 1.01195 0.00042 -0.00409 0.00000 -0.00407 1.00788 D3 -0.99015 -0.00029 -0.00945 0.00000 -0.00937 -0.99951 D4 0.08529 -0.00023 -0.06330 0.00000 -0.06327 0.02202 D5 -2.08103 0.00009 -0.05676 0.00000 -0.05678 -2.13781 D6 2.20005 -0.00062 -0.06212 0.00000 -0.06207 2.13798 D7 -0.01997 0.00116 0.01016 0.00000 0.01018 -0.00980 D8 -3.09521 0.00040 -0.05141 0.00000 -0.05134 3.13663 D9 3.07168 0.00148 0.06434 0.00000 0.06434 3.13602 D10 -0.00356 0.00072 0.00276 0.00000 0.00282 -0.00073 D11 -0.93089 -0.00027 -0.02362 0.00000 -0.02359 -0.95448 D12 -3.05413 0.00022 -0.03296 0.00000 -0.03295 -3.08709 D13 1.19039 -0.00001 -0.02903 0.00000 -0.02903 1.16136 D14 -3.10187 -0.00030 -0.02412 0.00000 -0.02407 -3.12595 D15 1.05807 0.00018 -0.03346 0.00000 -0.03344 1.02463 D16 -0.98060 -0.00004 -0.02953 0.00000 -0.02951 -1.01011 D17 1.09999 -0.00109 -0.02998 0.00000 -0.02995 1.07004 D18 -1.02325 -0.00061 -0.03932 0.00000 -0.03931 -1.06256 D19 -3.06191 -0.00083 -0.03539 0.00000 -0.03539 -3.09730 D20 -1.09115 0.00080 0.04169 0.00000 0.04194 -1.04921 D21 3.10764 0.00123 0.04059 0.00000 0.04064 -3.13491 D22 0.94745 0.00010 0.01504 0.00000 0.01492 0.96237 D23 1.05438 0.00039 0.04403 0.00000 0.04428 1.09866 D24 -1.03001 0.00082 0.04294 0.00000 0.04297 -0.98703 D25 3.09299 -0.00030 0.01739 0.00000 0.01726 3.11025 D26 -3.11966 0.00069 0.04301 0.00000 0.04328 -3.07638 D27 1.07914 0.00113 0.04192 0.00000 0.04197 1.12111 D28 -1.08106 0.00000 0.01637 0.00000 0.01626 -1.06479 D29 3.12079 0.00065 0.00090 0.00000 0.00086 3.12165 D30 -0.08574 0.00145 0.06108 0.00000 0.06112 -0.02463 D31 -0.99280 -0.00015 -0.00133 0.00000 -0.00135 -0.99415 D32 2.08384 0.00064 0.05885 0.00000 0.05891 2.14275 D33 1.00610 0.00053 -0.00294 0.00000 -0.00299 1.00311 D34 -2.20044 0.00132 0.05724 0.00000 0.05727 -2.14316 D35 3.09350 0.00079 -0.02822 0.00000 -0.02821 3.06529 D36 -1.14990 0.00027 -0.03125 0.00000 -0.03125 -1.18115 D37 0.96889 0.00047 -0.02482 0.00000 -0.02483 0.94406 D38 -1.00314 0.00023 -0.03335 0.00000 -0.03335 -1.03648 D39 1.03665 -0.00029 -0.03638 0.00000 -0.03638 1.00027 D40 -3.12774 -0.00009 -0.02994 0.00000 -0.02997 3.12547 D41 1.07614 -0.00027 -0.03177 0.00000 -0.03179 1.04434 D42 3.11592 -0.00078 -0.03480 0.00000 -0.03483 3.08109 D43 -1.04847 -0.00059 -0.02836 0.00000 -0.02842 -1.07689 D44 1.03992 0.00378 0.02684 0.00000 0.02672 1.06664 D45 -0.94962 -0.00039 0.00803 0.00000 0.00809 -0.94153 D46 -3.12924 0.00118 0.01438 0.00000 0.01436 -3.11488 D47 -1.11592 0.00308 0.03062 0.00000 0.03051 -1.08541 D48 -3.10546 -0.00108 0.01182 0.00000 0.01188 -3.09358 D49 0.99811 0.00048 0.01816 0.00000 0.01815 1.01626 D50 3.06314 0.00317 0.03379 0.00000 0.03365 3.09679 D51 1.07360 -0.00100 0.01499 0.00000 0.01502 1.08862 D52 -1.10602 0.00056 0.02133 0.00000 0.02129 -1.08473 D53 -0.02519 0.00012 0.03088 0.00000 0.03088 0.00569 D54 2.07903 0.00009 0.04282 0.00000 0.04283 2.12186 D55 -2.13032 0.00003 0.04236 0.00000 0.04237 -2.08795 D56 -2.13590 -0.00020 0.03764 0.00000 0.03762 -2.09828 D57 -0.03169 -0.00022 0.04958 0.00000 0.04958 0.01789 D58 2.04215 -0.00029 0.04912 0.00000 0.04912 2.09127 D59 2.07437 0.00011 0.03730 0.00000 0.03729 2.11167 D60 -2.10459 0.00008 0.04924 0.00000 0.04925 -2.05535 D61 -0.03076 0.00002 0.04878 0.00000 0.04879 0.01803 D62 -3.03296 -0.00584 -0.18802 0.00000 -0.18751 3.06272 D63 -0.09386 0.00200 0.06546 0.00000 0.06548 -0.02838 D64 2.13583 -0.00484 -0.04340 0.00000 -0.04347 2.09235 D65 -2.04217 -0.00465 -0.04873 0.00000 -0.04872 -2.09089 D66 0.05610 -0.00446 -0.03321 0.00000 -0.03320 0.02289 D67 -1.22909 0.00522 0.23471 0.00000 0.23486 -0.99423 D68 0.87610 0.00541 0.22938 0.00000 0.22961 1.10571 D69 2.97437 0.00560 0.24490 0.00000 0.24513 -3.06369 D70 -2.83059 -0.00776 -0.25155 0.00000 -0.25188 -3.08247 D71 0.09103 0.00161 -0.06951 0.00000 -0.06942 0.02161 D72 -2.12007 -0.00494 0.04488 0.00000 0.04476 -2.07532 D73 -0.05125 -0.00400 0.04516 0.00000 0.04503 -0.00622 D74 2.05051 -0.00346 0.05271 0.00000 0.05259 2.10310 D75 0.78369 0.00445 0.24171 0.00000 0.24159 1.02528 D76 2.85251 0.00539 0.24199 0.00000 0.24187 3.09438 D77 -1.32891 0.00593 0.24954 0.00000 0.24943 -1.07948 D78 -0.00282 -0.00049 -0.01151 0.00000 -0.01147 -0.01429 D79 -2.11132 0.00302 0.00434 0.00000 0.00430 -2.10702 D80 2.12768 0.00045 -0.00964 0.00000 -0.00966 2.11802 D81 2.10710 0.00093 -0.02381 0.00000 -0.02378 2.08332 D82 -0.00139 0.00443 -0.00797 0.00000 -0.00801 -0.00940 D83 -2.04558 0.00186 -0.02195 0.00000 -0.02196 -2.06754 D84 -2.13414 -0.00073 -0.02107 0.00000 -0.02103 -2.15516 D85 2.04055 0.00277 -0.00522 0.00000 -0.00525 2.03530 D86 -0.00364 0.00020 -0.01920 0.00000 -0.01921 -0.02285 Item Value Threshold Converged? Maximum Force 0.019713 0.000450 NO RMS Force 0.003160 0.000300 NO Maximum Displacement 0.430969 0.001800 NO RMS Displacement 0.057619 0.001200 NO Predicted change in Energy=-3.856647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898036 0.548066 -0.605868 2 6 0 -0.484177 0.456157 -0.072423 3 6 0 -1.309544 2.873958 -0.518534 4 6 0 -2.320257 1.796966 -0.842209 5 1 0 -2.497302 -0.341517 -0.777466 6 1 0 -3.303957 2.044684 -1.229714 7 1 0 -1.675804 3.879372 -0.740456 8 1 0 -0.160867 -0.575590 0.085143 9 6 0 -0.893963 2.736740 0.971900 10 1 0 -0.103383 3.463775 1.195570 11 1 0 -1.747192 2.987263 1.608892 12 6 0 -0.403760 1.284345 1.238884 13 1 0 0.626353 1.277964 1.614008 14 1 0 -1.024000 0.798803 1.998663 15 6 0 0.411571 0.488933 -2.466561 16 6 0 -0.289519 2.626370 -2.864362 17 8 0 -0.001787 1.384798 -3.422732 18 8 0 -0.722654 3.525341 -3.525155 19 8 0 0.628138 -0.659053 -2.744950 20 6 0 0.463336 1.151285 -1.094709 21 1 0 1.496072 1.090064 -0.730348 22 6 0 -0.016013 2.588062 -1.351663 23 1 0 0.739715 3.342881 -1.110489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513938 0.000000 3 C 2.400775 2.593455 0.000000 4 C 1.339357 2.400319 1.512025 0.000000 5 H 1.086244 2.277289 3.437600 2.146775 0.000000 6 H 2.146080 3.437135 2.274017 1.085904 2.559135 7 H 3.341421 3.685735 1.092819 2.182221 4.300248 8 H 2.181251 1.092638 3.685548 3.339457 2.501563 9 C 2.878855 2.541573 1.553361 2.491683 3.886727 10 H 3.868761 3.286119 2.177351 3.441704 4.909579 11 H 3.298120 3.290673 2.174929 2.784441 4.163910 12 C 2.485573 1.553026 2.536894 2.875185 3.330467 13 H 3.439933 2.180067 3.292814 3.871030 4.254302 14 H 2.758693 2.167536 3.274764 3.278287 3.343328 15 C 2.966473 2.556430 3.527803 3.436911 3.464713 16 C 3.465179 3.541558 2.569953 2.983439 4.247092 17 O 3.497228 3.509935 3.515991 3.493463 4.025568 18 O 4.332196 4.625811 3.131854 3.569008 5.064757 19 O 3.523402 3.102151 4.603662 4.283163 3.706778 20 C 2.485742 1.557579 2.538245 2.868633 3.330838 21 H 3.439364 2.180846 3.331459 3.882858 4.242485 22 C 2.873987 2.529950 1.564948 2.488959 3.881872 23 H 3.875998 3.302828 2.183978 3.438788 4.915687 6 7 8 9 10 6 H 0.000000 7 H 2.501267 0.000000 8 H 4.298104 4.777377 0.000000 9 C 3.336782 2.202055 3.506465 0.000000 10 H 4.259048 2.528522 4.189609 1.097098 0.000000 11 H 3.371892 2.514039 4.187142 1.093856 1.760684 12 C 3.883713 3.502862 2.202152 1.555966 2.200459 13 H 4.911410 4.196516 2.528400 2.202655 2.342088 14 H 4.144012 4.173431 2.509086 2.196987 2.931650 15 C 4.213704 4.339545 2.823489 4.310461 4.746164 16 C 3.478112 2.828917 4.355304 3.885156 4.149570 17 O 4.018594 4.027385 4.021644 4.683643 5.065686 18 O 3.758260 2.964520 5.492495 4.568889 4.761568 19 O 5.006746 5.470232 2.939205 5.259580 5.749829 20 C 3.874130 3.484806 2.182608 2.937142 3.303658 21 H 4.919445 4.223876 2.486941 3.364737 3.449916 22 C 3.334772 2.189968 3.477655 2.488341 2.694976 23 H 4.248624 2.501894 4.194640 2.715263 2.458320 11 12 13 14 15 11 H 0.000000 12 C 2.200374 0.000000 13 H 2.924969 1.096308 0.000000 14 H 2.337581 1.094400 1.761027 0.000000 15 C 5.245115 3.876567 4.161700 4.700544 0.000000 16 C 4.718586 4.318646 4.765796 5.246758 2.284384 17 O 5.561616 4.679993 5.076881 5.547957 1.373937 18 O 5.262856 5.274451 5.769014 6.167446 3.409819 19 O 6.155791 4.551104 4.769964 5.230370 1.200947 20 C 3.945467 2.493034 2.716573 3.450414 1.524260 21 H 4.426078 2.743170 2.507533 3.726002 2.133527 22 C 3.452713 2.925911 3.305176 3.929652 2.414989 23 H 3.702189 3.326359 3.420471 4.387465 3.176733 16 17 18 19 20 16 C 0.000000 17 O 1.391426 0.000000 18 O 1.196831 2.260987 0.000000 19 O 3.413262 2.243551 4.465704 0.000000 20 C 2.423703 2.385490 3.598582 2.455154 0.000000 21 H 3.178456 3.095057 4.320216 2.805591 1.096836 22 C 1.537703 2.395282 2.470204 3.591648 1.536271 23 H 2.156103 3.119356 2.828856 4.324279 2.209011 21 22 23 21 H 0.000000 22 C 2.217302 0.000000 23 H 2.406609 1.095007 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 -0.942617 0.685543 1.461314 2 6 0 -1.066827 1.292001 0.079725 3 6 0 -1.054098 -1.301140 0.118041 4 6 0 -0.929266 -0.653634 1.478693 5 1 0 -0.868025 1.308187 2.348262 6 1 0 -0.841843 -1.250597 2.381566 7 1 0 -1.020055 -2.392489 0.163311 8 1 0 -1.048552 2.384346 0.097237 9 6 0 -2.361808 -0.800878 -0.554685 10 1 0 -2.421901 -1.203987 -1.573271 11 1 0 -3.222808 -1.192559 -0.005334 12 6 0 -2.370004 0.754966 -0.572358 13 1 0 -2.452356 1.137788 -1.596348 14 1 0 -3.227296 1.144997 -0.015010 15 6 0 1.469453 1.142933 -0.203820 16 6 0 1.491676 -1.141327 -0.195257 17 8 0 2.204309 0.019511 0.088777 18 8 0 1.937461 -2.225286 0.047049 19 8 0 1.886729 2.240129 0.049781 20 6 0 0.113718 0.762570 -0.787494 21 1 0 0.046788 1.195858 -1.792895 22 6 0 0.116456 -0.773661 -0.776740 23 1 0 0.027963 -1.210625 -1.776877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887522 0.8966044 0.6656933 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.0273672780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005959 0.000913 0.005071 Ang= -0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.027973 -0.004611 -0.022281 Ang= 4.13 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757696005 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0091 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 0.000438173 0.000235297 0.000330951 2 6 -0.000791754 -0.001025493 -0.000850277 3 6 0.002652057 -0.000153002 -0.002318255 4 6 -0.000764132 -0.000033444 0.001432285 5 1 0.000055614 0.000115385 -0.000159226 6 1 -0.000281051 -0.000082707 0.000007927 7 1 0.000011954 -0.000225041 -0.000314963 8 1 -0.000138115 -0.000002032 -0.000002405 9 6 0.000408003 -0.000149709 0.000013404 10 1 -0.000288128 -0.000031709 0.000176162 11 1 -0.000257843 -0.000243292 0.000156922 12 6 -0.000849375 -0.000553188 0.001159031 13 1 0.000230847 0.000177665 0.000162900 14 1 0.000280005 0.000190741 0.000321423 15 6 -0.001882073 -0.012161882 0.004521728 16 6 -0.001465791 0.000907279 0.007028754 17 8 -0.000536033 0.007776164 -0.003490047 18 8 0.001586797 0.000195249 0.000076919 19 8 0.002457069 0.002557012 0.001463276 20 6 0.001643551 -0.001049280 -0.002193320 21 1 -0.000557145 0.001316436 0.000022301 22 6 -0.002187675 0.001792350 -0.006330017 23 1 0.000235045 0.000447200 -0.001215473 ------------------------------------------------------------------- Cartesian Forces: Max 0.012161882 RMS 0.002396326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007721578 RMS 0.001086414 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 12 13 15 ITU= 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00424 0.00493 0.01032 0.01186 Eigenvalues --- 0.01413 0.01802 0.02065 0.02546 0.03153 Eigenvalues --- 0.03444 0.03790 0.04417 0.04579 0.04754 Eigenvalues --- 0.04870 0.04991 0.05064 0.05154 0.05459 Eigenvalues --- 0.05910 0.06465 0.07661 0.07794 0.07865 Eigenvalues --- 0.08237 0.08332 0.08687 0.09442 0.10124 Eigenvalues --- 0.12082 0.13200 0.15172 0.15882 0.15984 Eigenvalues --- 0.17908 0.18871 0.21611 0.22484 0.24294 Eigenvalues --- 0.24653 0.24798 0.25964 0.26770 0.26857 Eigenvalues --- 0.27637 0.28555 0.29167 0.29678 0.33341 Eigenvalues --- 0.36697 0.37217 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37243 0.37384 Eigenvalues --- 0.42472 0.81049 0.96011 RFO step: Lambda=-1.08769375D-03 EMin= 2.53897588D-03 Quartic linear search produced a step of -0.00821. Iteration 1 RMS(Cart)= 0.01103248 RMS(Int)= 0.00014501 Iteration 2 RMS(Cart)= 0.00013663 RMS(Int)= 0.00004612 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86093 -0.00035 0.00000 0.00004 0.00004 2.86097 R2 2.53102 0.00027 0.00000 0.00009 0.00010 2.53112 R3 2.05270 -0.00010 0.00000 0.00003 0.00003 2.05273 R4 2.06479 -0.00004 0.00000 0.00006 0.00006 2.06485 R5 2.93479 0.00078 0.00000 0.00205 0.00205 2.93685 R6 2.94340 0.00084 0.00000 0.00166 0.00167 2.94506 R7 2.85731 0.00055 0.00001 0.00001 0.00002 2.85733 R8 2.06513 -0.00015 0.00000 -0.00020 -0.00020 2.06493 R9 2.93543 0.00067 0.00000 0.00324 0.00323 2.93865 R10 2.95732 -0.00123 -0.00003 -0.00261 -0.00262 2.95470 R11 2.05206 0.00023 0.00000 0.00065 0.00064 2.05270 R12 2.07321 -0.00020 0.00000 -0.00045 -0.00045 2.07276 R13 2.06709 0.00024 0.00000 0.00054 0.00053 2.06762 R14 2.94035 -0.00021 -0.00001 0.00044 0.00041 2.94076 R15 2.07172 0.00027 0.00000 0.00053 0.00052 2.07225 R16 2.06812 -0.00002 0.00000 0.00001 0.00001 2.06812 R17 2.59636 0.00772 0.00006 0.03243 0.03250 2.62886 R18 2.26946 -0.00234 0.00000 -0.00557 -0.00557 2.26389 R19 2.88043 -0.00139 0.00007 -0.00921 -0.00906 2.87137 R20 2.62941 -0.00001 -0.00002 0.00321 0.00312 2.63253 R21 2.26168 -0.00047 0.00001 0.00146 0.00147 2.26316 R22 2.90584 -0.00707 -0.00011 -0.03541 -0.03558 2.87026 R23 2.07272 -0.00059 0.00000 -0.00089 -0.00089 2.07183 R24 2.90313 0.00250 0.00001 0.00453 0.00460 2.90773 R25 2.06926 0.00021 0.00000 0.00033 0.00032 2.06959 A1 1.99675 0.00013 -0.00001 0.00162 0.00159 1.99834 A2 2.11901 0.00002 0.00000 -0.00027 -0.00026 2.11874 A3 2.16742 -0.00015 0.00001 -0.00133 -0.00132 2.16610 A4 1.96544 0.00027 0.00001 0.00030 0.00031 1.96575 A5 1.88967 -0.00029 0.00000 -0.00270 -0.00271 1.88695 A6 1.88573 -0.00015 -0.00002 0.00137 0.00136 1.88709 A7 1.94601 -0.00031 -0.00001 -0.00003 -0.00005 1.94596 A8 1.91353 0.00010 0.00001 0.00075 0.00074 1.91427 A9 1.85947 0.00039 0.00002 0.00034 0.00038 1.85986 A10 1.96905 0.00020 -0.00001 -0.00078 -0.00080 1.96826 A11 1.89791 -0.00107 0.00001 -0.00816 -0.00816 1.88975 A12 1.88434 0.00063 0.00000 0.00435 0.00437 1.88870 A13 1.94527 0.00010 0.00000 0.00112 0.00110 1.94637 A14 1.91451 -0.00064 0.00001 -0.00154 -0.00155 1.91297 A15 1.84785 0.00084 -0.00001 0.00551 0.00553 1.85338 A16 1.99949 0.00003 0.00001 -0.00089 -0.00090 1.99859 A17 2.16670 -0.00016 0.00001 -0.00104 -0.00102 2.16568 A18 2.11699 0.00013 -0.00002 0.00194 0.00193 2.11892 A19 1.90696 -0.00026 -0.00001 0.00130 0.00128 1.90824 A20 1.90692 0.00001 0.00001 -0.00072 -0.00071 1.90621 A21 1.90856 0.00060 0.00000 0.00215 0.00214 1.91070 A22 1.86669 0.00009 0.00000 -0.00017 -0.00018 1.86651 A23 1.93539 -0.00006 0.00000 0.00143 0.00142 1.93681 A24 1.93864 -0.00040 0.00001 -0.00400 -0.00399 1.93465 A25 1.91408 -0.00042 0.00000 -0.00226 -0.00225 1.91183 A26 1.91183 0.00037 0.00001 0.00089 0.00089 1.91273 A27 1.89679 0.00019 -0.00002 0.00362 0.00361 1.90039 A28 1.93925 -0.00024 0.00001 -0.00229 -0.00229 1.93696 A29 1.93339 0.00028 0.00000 0.00106 0.00106 1.93446 A30 1.86752 -0.00016 0.00000 -0.00083 -0.00084 1.86668 A31 2.11323 0.00350 0.00002 0.00913 0.00881 2.12203 A32 1.93182 -0.00375 -0.00003 -0.01486 -0.01497 1.91685 A33 2.23684 0.00035 -0.00002 0.00776 0.00740 2.24424 A34 2.12176 -0.00011 -0.00002 0.00035 0.00026 2.12202 A35 1.91321 0.00044 0.00001 0.00302 0.00294 1.91614 A36 2.24750 -0.00030 0.00001 -0.00252 -0.00259 2.24491 A37 1.94417 0.00077 0.00001 -0.00067 -0.00059 1.94358 A38 1.95640 -0.00065 0.00000 0.00270 0.00261 1.95901 A39 1.90693 0.00049 -0.00001 0.00455 0.00455 1.91148 A40 1.91490 0.00012 0.00001 0.00161 0.00159 1.91649 A41 1.88252 -0.00010 0.00001 -0.00218 -0.00219 1.88033 A42 1.81859 0.00094 -0.00004 0.00499 0.00504 1.82363 A43 1.98400 -0.00084 0.00004 -0.01184 -0.01181 1.97219 A44 1.95211 -0.00039 -0.00005 0.00777 0.00767 1.95979 A45 1.91741 -0.00070 -0.00001 -0.00237 -0.00241 1.91501 A46 1.90422 0.00070 0.00001 -0.00154 -0.00151 1.90270 A47 1.81660 0.00157 0.00005 0.00745 0.00751 1.82411 A48 1.89890 -0.00111 0.00000 -0.01132 -0.01131 1.88759 A49 1.97415 -0.00009 -0.00001 0.00051 0.00051 1.97466 D1 -3.11547 -0.00022 -0.00002 -0.00342 -0.00346 -3.11893 D2 1.00788 0.00020 -0.00001 -0.00163 -0.00164 1.00624 D3 -0.99951 -0.00003 -0.00002 -0.00136 -0.00140 -1.00091 D4 0.02202 -0.00009 -0.00011 0.00325 0.00314 0.02516 D5 -2.13781 0.00033 -0.00010 0.00504 0.00495 -2.13286 D6 2.13798 0.00011 -0.00011 0.00531 0.00520 2.14318 D7 -0.00980 0.00056 0.00002 0.00871 0.00874 -0.00106 D8 3.13663 0.00034 -0.00009 0.00605 0.00598 -3.14058 D9 3.13602 0.00042 0.00011 0.00183 0.00194 3.13796 D10 -0.00073 0.00020 0.00000 -0.00083 -0.00082 -0.00156 D11 -0.95448 -0.00031 -0.00004 -0.00046 -0.00050 -0.95498 D12 -3.08709 0.00002 -0.00006 0.00327 0.00321 -3.08388 D13 1.16136 -0.00010 -0.00005 0.00172 0.00167 1.16303 D14 -3.12595 -0.00025 -0.00004 0.00109 0.00105 -3.12490 D15 1.02463 0.00009 -0.00006 0.00482 0.00476 1.02939 D16 -1.01011 -0.00004 -0.00005 0.00327 0.00322 -1.00689 D17 1.07004 -0.00044 -0.00005 -0.00001 -0.00006 1.06998 D18 -1.06256 -0.00010 -0.00007 0.00371 0.00365 -1.05891 D19 -3.09730 -0.00023 -0.00006 0.00217 0.00211 -3.09519 D20 -1.04921 -0.00096 0.00007 -0.01651 -0.01650 -1.06571 D21 -3.13491 -0.00075 0.00007 -0.01852 -0.01846 3.12982 D22 0.96237 -0.00011 0.00003 -0.00780 -0.00775 0.95462 D23 1.09866 -0.00066 0.00008 -0.01481 -0.01478 1.08388 D24 -0.98703 -0.00045 0.00008 -0.01682 -0.01674 -1.00378 D25 3.11025 0.00020 0.00003 -0.00609 -0.00604 3.10421 D26 -3.07638 -0.00074 0.00007 -0.01422 -0.01421 -3.09058 D27 1.12111 -0.00053 0.00007 -0.01623 -0.01617 1.10494 D28 -1.06479 0.00011 0.00003 -0.00551 -0.00546 -1.07025 D29 3.12165 0.00002 0.00000 -0.00444 -0.00444 3.11721 D30 -0.02463 0.00023 0.00011 -0.00188 -0.00177 -0.02640 D31 -0.99415 -0.00050 0.00000 -0.00957 -0.00955 -1.00371 D32 2.14275 -0.00030 0.00010 -0.00700 -0.00689 2.13586 D33 1.00311 0.00026 0.00000 -0.00501 -0.00500 0.99812 D34 -2.14316 0.00047 0.00010 -0.00244 -0.00233 -2.14549 D35 3.06529 0.00043 -0.00005 0.01003 0.00997 3.07526 D36 -1.18115 0.00041 -0.00006 0.01015 0.01008 -1.17106 D37 0.94406 0.00030 -0.00004 0.00611 0.00606 0.95012 D38 -1.03648 -0.00001 -0.00006 0.00395 0.00390 -1.03259 D39 1.00027 -0.00004 -0.00006 0.00407 0.00401 1.00427 D40 3.12547 -0.00015 -0.00005 0.00004 -0.00001 3.12546 D41 1.04434 -0.00021 -0.00006 0.00606 0.00601 1.05036 D42 3.08109 -0.00024 -0.00006 0.00618 0.00613 3.08722 D43 -1.07689 -0.00035 -0.00005 0.00215 0.00210 -1.07478 D44 1.06664 0.00130 0.00005 0.00856 0.00862 1.07526 D45 -0.94153 0.00003 0.00001 -0.00368 -0.00366 -0.94520 D46 -3.11488 0.00014 0.00003 -0.00169 -0.00168 -3.11656 D47 -1.08541 0.00105 0.00006 0.00769 0.00777 -1.07764 D48 -3.09358 -0.00022 0.00002 -0.00455 -0.00452 -3.09810 D49 1.01626 -0.00011 0.00003 -0.00256 -0.00253 1.01373 D50 3.09679 0.00079 0.00006 0.00398 0.00408 3.10087 D51 1.08862 -0.00049 0.00003 -0.00825 -0.00821 1.08041 D52 -1.08473 -0.00037 0.00004 -0.00627 -0.00622 -1.09095 D53 0.00569 -0.00016 0.00005 -0.00198 -0.00193 0.00376 D54 2.12186 -0.00013 0.00008 -0.00387 -0.00379 2.11807 D55 -2.08795 -0.00030 0.00008 -0.00570 -0.00563 -2.09358 D56 -2.09828 -0.00019 0.00007 -0.00590 -0.00583 -2.10411 D57 0.01789 -0.00016 0.00009 -0.00779 -0.00770 0.01020 D58 2.09127 -0.00033 0.00009 -0.00962 -0.00953 2.08174 D59 2.11167 0.00000 0.00007 -0.00402 -0.00395 2.10771 D60 -2.05535 0.00002 0.00009 -0.00591 -0.00582 -2.06116 D61 0.01803 -0.00015 0.00009 -0.00774 -0.00765 0.01038 D62 3.06272 0.00101 -0.00034 0.03739 0.03707 3.09979 D63 -0.02838 -0.00082 0.00012 -0.00238 -0.00225 -0.03063 D64 2.09235 0.00092 -0.00008 0.00596 0.00592 2.09828 D65 -2.09089 0.00107 -0.00009 0.01182 0.01173 -2.07916 D66 0.02289 0.00054 -0.00006 -0.00034 -0.00037 0.02252 D67 -0.99423 -0.00118 0.00041 -0.03734 -0.03690 -1.03113 D68 1.10571 -0.00103 0.00040 -0.03148 -0.03110 1.07462 D69 -3.06369 -0.00156 0.00043 -0.04364 -0.04320 -3.10689 D70 -3.08247 -0.00023 -0.00044 -0.01774 -0.01824 -3.10071 D71 0.02161 0.00077 -0.00012 0.00427 0.00414 0.02575 D72 -2.07532 -0.00027 0.00008 -0.00969 -0.00967 -2.08499 D73 -0.00622 -0.00036 0.00008 -0.00419 -0.00409 -0.01031 D74 2.10310 -0.00016 0.00009 -0.00513 -0.00505 2.09806 D75 1.02528 0.00083 0.00043 0.01445 0.01482 1.04010 D76 3.09438 0.00074 0.00043 0.01996 0.02040 3.11478 D77 -1.07948 0.00094 0.00044 0.01901 0.01945 -1.06004 D78 -0.01429 0.00009 -0.00002 0.00768 0.00765 -0.00664 D79 -2.10702 0.00001 0.00001 -0.00443 -0.00441 -2.11143 D80 2.11802 0.00042 -0.00002 0.00431 0.00430 2.12232 D81 2.08332 -0.00008 -0.00004 0.01446 0.01438 2.09771 D82 -0.00940 -0.00016 -0.00001 0.00235 0.00233 -0.00707 D83 -2.06754 0.00025 -0.00004 0.01109 0.01103 -2.05651 D84 -2.15516 -0.00005 -0.00004 0.00892 0.00887 -2.14630 D85 2.03530 -0.00013 -0.00001 -0.00320 -0.00319 2.03210 D86 -0.02285 0.00028 -0.00003 0.00555 0.00551 -0.01733 Item Value Threshold Converged? Maximum Force 0.007722 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.088407 0.001800 NO RMS Displacement 0.011012 0.001200 NO Predicted change in Energy=-5.524594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906289 0.550256 -0.600331 2 6 0 -0.490046 0.453192 -0.074111 3 6 0 -1.309282 2.873663 -0.522743 4 6 0 -2.328097 1.800159 -0.832351 5 1 0 -2.510765 -0.337092 -0.765188 6 1 0 -3.315848 2.049134 -1.209563 7 1 0 -1.673870 3.879508 -0.744939 8 1 0 -0.169725 -0.579612 0.082854 9 6 0 -0.892389 2.734625 0.968935 10 1 0 -0.103123 3.462067 1.194734 11 1 0 -1.746482 2.982710 1.606210 12 6 0 -0.404235 1.281681 1.237951 13 1 0 0.627577 1.276574 1.609217 14 1 0 -1.020885 0.799131 2.002547 15 6 0 0.417183 0.476142 -2.462990 16 6 0 -0.290317 2.628074 -2.858218 17 8 0 0.002315 1.390150 -3.426175 18 8 0 -0.704295 3.538382 -3.517181 19 8 0 0.674921 -0.659251 -2.745216 20 6 0 0.456763 1.146205 -1.099823 21 1 0 1.489471 1.099606 -0.734640 22 6 0 -0.023297 2.584103 -1.363644 23 1 0 0.733683 3.340259 -1.129920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513959 0.000000 3 C 2.400138 2.594436 0.000000 4 C 1.339409 2.401600 1.512037 0.000000 5 H 1.086258 2.277157 3.436756 2.146095 0.000000 6 H 2.145846 3.438232 2.275495 1.086245 2.557284 7 H 3.340487 3.686610 1.092712 2.181593 4.298898 8 H 2.181513 1.092670 3.686522 3.340582 2.501692 9 C 2.874380 2.540623 1.555067 2.485783 3.880950 10 H 3.866822 3.288314 2.179625 3.438245 4.906286 11 H 3.288039 3.286423 2.176115 2.771874 4.150753 12 C 2.484035 1.554112 2.540386 2.873364 3.327231 13 H 3.439494 2.181887 3.293534 3.869291 4.253341 14 H 2.760590 2.171169 3.280846 3.278340 3.342320 15 C 2.978845 2.555452 3.534594 3.456671 3.480914 16 C 3.467960 3.538539 2.559892 2.990339 4.254806 17 O 3.511920 3.515202 3.514401 3.510961 4.047195 18 O 4.345308 4.628070 3.126423 3.586985 5.084889 19 O 3.567363 3.119211 4.621464 4.327340 3.764690 20 C 2.487702 1.558461 2.536937 2.873090 3.334422 21 H 3.442530 2.184637 3.320422 3.882545 4.250520 22 C 2.874864 2.534074 1.563559 2.491776 3.883172 23 H 3.877375 3.308686 2.181761 3.440197 4.917559 6 7 8 9 10 6 H 0.000000 7 H 2.502447 0.000000 8 H 4.298690 4.778226 0.000000 9 C 3.330001 2.204276 3.505931 0.000000 10 H 4.254248 2.530580 4.192360 1.096858 0.000000 11 H 3.356047 2.517423 4.182931 1.094139 1.760603 12 C 3.880309 3.506071 2.203101 1.556185 2.201504 13 H 4.908459 4.196900 2.531975 2.201402 2.341388 14 H 4.140895 4.178970 2.512096 2.197954 2.930201 15 C 4.240390 4.348230 2.817872 4.312058 4.750307 16 C 3.493862 2.818910 4.353584 3.875686 4.142102 17 O 4.044481 4.024366 4.027759 4.682425 5.065250 18 O 3.789877 2.956648 5.495807 4.561430 4.750724 19 O 5.061602 5.488010 2.952583 5.269703 5.754461 20 C 3.880711 3.483746 2.183954 2.936504 3.307822 21 H 4.921204 4.211258 2.498199 3.353911 3.440940 22 C 3.339285 2.187524 3.481794 2.493773 2.706011 23 H 4.251123 2.497060 4.201471 2.723251 2.473681 11 12 13 14 15 11 H 0.000000 12 C 2.197895 0.000000 13 H 2.923537 1.096586 0.000000 14 H 2.334865 1.094404 1.760707 0.000000 15 C 5.246211 3.875641 4.155458 4.702487 0.000000 16 C 4.709278 4.313276 4.756790 5.244597 2.299473 17 O 5.560525 4.683067 5.075335 5.555832 1.391133 18 O 5.257762 5.272003 5.759307 6.170180 3.427294 19 O 6.169439 4.560418 4.765579 5.248227 1.197997 20 C 3.943306 2.494967 2.717549 3.453781 1.519465 21 H 4.415547 2.740509 2.503567 3.726174 2.127370 22 C 3.456630 2.934231 3.312276 3.938598 2.417868 23 H 3.710184 3.337576 3.431170 4.398658 3.174967 16 17 18 19 20 16 C 0.000000 17 O 1.393077 0.000000 18 O 1.197610 2.263289 0.000000 19 O 3.427967 2.261890 4.485341 0.000000 20 C 2.417854 2.382844 3.593632 2.452464 0.000000 21 H 3.164403 3.088755 4.301485 2.792755 1.096365 22 C 1.518876 2.383320 2.451964 3.593827 1.538704 23 H 2.131384 3.100099 2.793931 4.313782 2.211666 21 22 23 21 H 0.000000 22 C 2.210847 0.000000 23 H 2.397497 1.095179 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 -0.960374 0.679195 1.464933 2 6 0 -1.062362 1.296018 0.086092 3 6 0 -1.057356 -1.298319 0.108212 4 6 0 -0.957108 -0.660169 1.475315 5 1 0 -0.898585 1.295415 2.357352 6 1 0 -0.890937 -1.261780 2.377320 7 1 0 -1.027760 -2.389913 0.147783 8 1 0 -1.039643 2.388159 0.111361 9 6 0 -2.357870 -0.787330 -0.574275 10 1 0 -2.413619 -1.186545 -1.594381 11 1 0 -3.225454 -1.175343 -0.032164 12 6 0 -2.361605 0.768819 -0.584201 13 1 0 -2.429643 1.154746 -1.608374 14 1 0 -3.225685 1.159515 -0.037902 15 6 0 1.474488 1.150569 -0.185148 16 6 0 1.481259 -1.148894 -0.185299 17 8 0 2.206783 0.004142 0.105887 18 8 0 1.922924 -2.240145 0.034638 19 8 0 1.908500 2.245172 0.035472 20 6 0 0.126345 0.766042 -0.771171 21 1 0 0.067749 1.190056 -1.780525 22 6 0 0.128581 -0.772647 -0.764680 23 1 0 0.053937 -1.207364 -1.767111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831573 0.8956424 0.6633728 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.4052330235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001582 0.002795 0.002319 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758250255 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0092 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 0.000190075 0.000037671 0.000337211 2 6 -0.000506457 -0.000333790 -0.000270959 3 6 0.001317183 -0.000076935 -0.000690869 4 6 -0.000231161 -0.000310880 0.000145273 5 1 0.000040309 0.000045629 -0.000053803 6 1 -0.000005626 -0.000025403 0.000029964 7 1 -0.000036137 -0.000109745 -0.000059496 8 1 -0.000046732 -0.000001807 -0.000045565 9 6 0.000210244 0.000235592 -0.000051759 10 1 -0.000040292 -0.000059897 0.000163022 11 1 -0.000160931 0.000042008 -0.000170961 12 6 -0.000139340 -0.000160301 0.000510543 13 1 0.000134350 -0.000019563 -0.000025086 14 1 0.000127768 0.000126293 0.000046208 15 6 -0.000925919 -0.000415680 -0.001168030 16 6 -0.000850167 -0.001314541 -0.000943084 17 8 0.000187463 0.000938973 0.000686702 18 8 0.000688777 -0.000308182 -0.000167403 19 8 0.000242651 0.000848843 -0.000089253 20 6 0.000861375 0.000116940 0.000237581 21 1 -0.000343402 0.000198924 0.000410720 22 6 -0.001187248 0.000455293 0.001292892 23 1 0.000473217 0.000090558 -0.000123848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317183 RMS 0.000492605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001415490 RMS 0.000236184 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 15 16 DE= -5.54D-04 DEPred=-5.52D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 6.3067D-01 3.6059D-01 Trust test= 1.00D+00 RLast= 1.20D-01 DXMaxT set to 3.75D-01 ITU= 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00391 0.00493 0.01039 0.01186 Eigenvalues --- 0.01413 0.01798 0.02064 0.02484 0.03284 Eigenvalues --- 0.03523 0.03920 0.04436 0.04575 0.04714 Eigenvalues --- 0.04859 0.04925 0.05085 0.05112 0.05515 Eigenvalues --- 0.05900 0.06474 0.07613 0.07816 0.07850 Eigenvalues --- 0.08232 0.08291 0.08742 0.09479 0.10149 Eigenvalues --- 0.12148 0.14180 0.15423 0.15874 0.15988 Eigenvalues --- 0.18555 0.19624 0.21803 0.22519 0.24491 Eigenvalues --- 0.24782 0.24958 0.25842 0.26741 0.26870 Eigenvalues --- 0.27754 0.28760 0.29155 0.29820 0.34327 Eigenvalues --- 0.36689 0.37215 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37268 0.37401 Eigenvalues --- 0.42511 0.81186 0.96146 RFO step: Lambda=-9.70626450D-05 EMin= 2.55464188D-03 Quartic linear search produced a step of 0.01429. Iteration 1 RMS(Cart)= 0.00833901 RMS(Int)= 0.00008634 Iteration 2 RMS(Cart)= 0.00009858 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86097 -0.00033 0.00000 -0.00166 -0.00166 2.85930 R2 2.53112 -0.00011 0.00000 -0.00024 -0.00024 2.53087 R3 2.05273 -0.00005 0.00000 -0.00009 -0.00009 2.05264 R4 2.06485 -0.00002 0.00000 -0.00001 -0.00001 2.06484 R5 2.93685 0.00038 0.00003 0.00172 0.00175 2.93859 R6 2.94506 0.00025 0.00002 0.00144 0.00147 2.94653 R7 2.85733 0.00030 0.00000 0.00100 0.00100 2.85833 R8 2.06493 -0.00008 0.00000 -0.00033 -0.00033 2.06459 R9 2.93865 0.00010 0.00005 0.00059 0.00064 2.93929 R10 2.95470 -0.00098 -0.00004 -0.00389 -0.00393 2.95077 R11 2.05270 -0.00001 0.00001 0.00002 0.00003 2.05273 R12 2.07276 -0.00004 -0.00001 -0.00029 -0.00029 2.07247 R13 2.06762 0.00004 0.00001 0.00011 0.00012 2.06774 R14 2.94076 0.00021 0.00001 0.00124 0.00125 2.94201 R15 2.07225 0.00011 0.00001 0.00026 0.00027 2.07251 R16 2.06812 -0.00009 0.00000 -0.00029 -0.00029 2.06784 R17 2.62886 -0.00065 0.00046 -0.00246 -0.00200 2.62686 R18 2.26389 -0.00073 -0.00008 -0.00140 -0.00148 2.26241 R19 2.87137 0.00083 -0.00013 0.00488 0.00475 2.87612 R20 2.63253 -0.00142 0.00004 -0.00788 -0.00783 2.62470 R21 2.26316 -0.00038 0.00002 0.00026 0.00028 2.26344 R22 2.87026 0.00080 -0.00051 0.00863 0.00812 2.87838 R23 2.07183 -0.00019 -0.00001 -0.00085 -0.00086 2.07097 R24 2.90773 -0.00005 0.00007 -0.00007 0.00000 2.90773 R25 2.06959 0.00037 0.00000 0.00099 0.00100 2.07059 A1 1.99834 0.00005 0.00002 0.00035 0.00037 1.99871 A2 2.11874 -0.00001 0.00000 0.00025 0.00024 2.11899 A3 2.16610 -0.00004 -0.00002 -0.00060 -0.00062 2.16548 A4 1.96575 -0.00006 0.00000 -0.00055 -0.00055 1.96520 A5 1.88695 0.00005 -0.00004 -0.00056 -0.00059 1.88636 A6 1.88709 -0.00001 0.00002 0.00236 0.00238 1.88947 A7 1.94596 0.00001 0.00000 0.00129 0.00129 1.94725 A8 1.91427 0.00015 0.00001 -0.00003 -0.00002 1.91425 A9 1.85986 -0.00015 0.00001 -0.00260 -0.00260 1.85726 A10 1.96826 0.00002 -0.00001 -0.00039 -0.00041 1.96785 A11 1.88975 -0.00017 -0.00012 -0.00279 -0.00291 1.88685 A12 1.88870 0.00017 0.00006 0.00089 0.00095 1.88966 A13 1.94637 0.00002 0.00002 0.00069 0.00070 1.94707 A14 1.91297 -0.00011 -0.00002 -0.00046 -0.00048 1.91249 A15 1.85338 0.00009 0.00008 0.00223 0.00230 1.85568 A16 1.99859 0.00000 -0.00001 0.00006 0.00005 1.99864 A17 2.16568 -0.00002 -0.00001 -0.00085 -0.00086 2.16481 A18 2.11892 0.00003 0.00003 0.00078 0.00081 2.11973 A19 1.90824 0.00002 0.00002 0.00275 0.00277 1.91101 A20 1.90621 -0.00011 -0.00001 -0.00310 -0.00311 1.90310 A21 1.91070 0.00008 0.00003 0.00047 0.00049 1.91119 A22 1.86651 0.00002 0.00000 0.00011 0.00011 1.86662 A23 1.93681 -0.00003 0.00002 0.00038 0.00039 1.93721 A24 1.93465 0.00002 -0.00006 -0.00063 -0.00069 1.93396 A25 1.91183 -0.00021 -0.00003 -0.00099 -0.00102 1.91081 A26 1.91273 0.00013 0.00001 -0.00138 -0.00137 1.91136 A27 1.90039 0.00005 0.00005 0.00323 0.00328 1.90368 A28 1.93696 -0.00001 -0.00003 -0.00088 -0.00092 1.93604 A29 1.93446 0.00011 0.00002 0.00027 0.00029 1.93475 A30 1.86668 -0.00005 -0.00001 -0.00016 -0.00018 1.86650 A31 2.12203 -0.00030 0.00013 -0.00125 -0.00113 2.12090 A32 1.91685 0.00017 -0.00021 0.00097 0.00066 1.91750 A33 2.24424 0.00014 0.00011 0.00044 0.00053 2.24478 A34 2.12202 -0.00052 0.00000 -0.00153 -0.00152 2.12050 A35 1.91614 0.00027 0.00004 0.00117 0.00114 1.91728 A36 2.24491 0.00025 -0.00004 0.00053 0.00049 2.24540 A37 1.94358 0.00020 -0.00001 0.00186 0.00176 1.94535 A38 1.95901 0.00031 0.00004 0.00410 0.00415 1.96316 A39 1.91148 -0.00018 0.00007 -0.00335 -0.00330 1.90818 A40 1.91649 0.00005 0.00002 0.00029 0.00030 1.91679 A41 1.88033 0.00020 -0.00003 0.00317 0.00315 1.88348 A42 1.82363 -0.00040 0.00007 -0.00119 -0.00115 1.82248 A43 1.97219 0.00003 -0.00017 -0.00270 -0.00286 1.96933 A44 1.95979 0.00025 0.00011 0.00447 0.00459 1.96438 A45 1.91501 0.00006 -0.00003 0.00026 0.00022 1.91522 A46 1.90270 0.00002 -0.00002 0.00220 0.00218 1.90488 A47 1.82411 -0.00024 0.00011 -0.00206 -0.00197 1.82214 A48 1.88759 -0.00005 -0.00016 -0.00239 -0.00256 1.88503 A49 1.97466 -0.00005 0.00001 -0.00259 -0.00258 1.97208 D1 -3.11893 0.00011 -0.00005 0.00177 0.00173 -3.11720 D2 1.00624 0.00010 -0.00002 0.00090 0.00087 1.00711 D3 -1.00091 0.00025 -0.00002 0.00301 0.00299 -0.99791 D4 0.02516 0.00001 0.00004 0.00225 0.00230 0.02745 D5 -2.13286 0.00000 0.00007 0.00137 0.00144 -2.13142 D6 2.14318 0.00016 0.00007 0.00349 0.00356 2.14674 D7 -0.00106 0.00009 0.00012 0.00050 0.00062 -0.00044 D8 -3.14058 -0.00001 0.00009 0.00213 0.00222 -3.13836 D9 3.13796 0.00019 0.00003 0.00000 0.00004 3.13799 D10 -0.00156 0.00009 -0.00001 0.00164 0.00163 0.00007 D11 -0.95498 -0.00009 -0.00001 0.00078 0.00078 -0.95421 D12 -3.08388 -0.00002 0.00005 0.00339 0.00344 -3.08044 D13 1.16303 -0.00006 0.00002 0.00252 0.00255 1.16557 D14 -3.12490 -0.00005 0.00001 0.00101 0.00103 -3.12388 D15 1.02939 0.00001 0.00007 0.00362 0.00369 1.03308 D16 -1.00689 -0.00002 0.00005 0.00275 0.00280 -1.00410 D17 1.06998 -0.00015 0.00000 0.00193 0.00193 1.07191 D18 -1.05891 -0.00009 0.00005 0.00454 0.00459 -1.05432 D19 -3.09519 -0.00012 0.00003 0.00367 0.00370 -3.09149 D20 -1.06571 0.00018 -0.00024 -0.00653 -0.00676 -1.07247 D21 3.12982 -0.00015 -0.00026 -0.01089 -0.01115 3.11867 D22 0.95462 -0.00010 -0.00011 -0.00538 -0.00550 0.94912 D23 1.08388 0.00019 -0.00021 -0.00572 -0.00592 1.07796 D24 -1.00378 -0.00014 -0.00024 -0.01007 -0.01030 -1.01408 D25 3.10421 -0.00009 -0.00009 -0.00456 -0.00466 3.09955 D26 -3.09058 0.00020 -0.00020 -0.00573 -0.00592 -3.09650 D27 1.10494 -0.00013 -0.00023 -0.01008 -0.01030 1.09464 D28 -1.07025 -0.00007 -0.00008 -0.00458 -0.00466 -1.07491 D29 3.11721 -0.00005 -0.00006 -0.00060 -0.00066 3.11655 D30 -0.02640 0.00004 -0.00003 -0.00219 -0.00222 -0.02861 D31 -1.00371 -0.00014 -0.00014 -0.00201 -0.00215 -1.00586 D32 2.13586 -0.00004 -0.00010 -0.00361 -0.00370 2.13216 D33 0.99812 -0.00004 -0.00007 -0.00038 -0.00046 0.99766 D34 -2.14549 0.00006 -0.00003 -0.00197 -0.00201 -2.14750 D35 3.07526 0.00005 0.00014 0.00535 0.00550 3.08076 D36 -1.17106 0.00002 0.00014 0.00528 0.00542 -1.16564 D37 0.95012 0.00003 0.00009 0.00285 0.00294 0.95306 D38 -1.03259 -0.00003 0.00006 0.00334 0.00340 -1.02919 D39 1.00427 -0.00007 0.00006 0.00327 0.00333 1.00760 D40 3.12546 -0.00006 0.00000 0.00084 0.00084 3.12630 D41 1.05036 -0.00011 0.00009 0.00454 0.00463 1.05499 D42 3.08722 -0.00014 0.00009 0.00447 0.00456 3.09178 D43 -1.07478 -0.00013 0.00003 0.00204 0.00207 -1.07271 D44 1.07526 0.00003 0.00012 -0.00204 -0.00193 1.07333 D45 -0.94520 0.00014 -0.00005 -0.00233 -0.00238 -0.94758 D46 -3.11656 0.00014 -0.00002 -0.00073 -0.00075 -3.11731 D47 -1.07764 -0.00003 0.00011 -0.00184 -0.00174 -1.07938 D48 -3.09810 0.00008 -0.00006 -0.00212 -0.00219 -3.10028 D49 1.01373 0.00008 -0.00004 -0.00053 -0.00056 1.01317 D50 3.10087 -0.00005 0.00006 -0.00371 -0.00367 3.09720 D51 1.08041 0.00006 -0.00012 -0.00400 -0.00411 1.07630 D52 -1.09095 0.00007 -0.00009 -0.00240 -0.00249 -1.09344 D53 0.00376 -0.00008 -0.00003 -0.00290 -0.00292 0.00083 D54 2.11807 -0.00006 -0.00005 -0.00584 -0.00590 2.11217 D55 -2.09358 -0.00006 -0.00008 -0.00644 -0.00652 -2.10010 D56 -2.10411 -0.00013 -0.00008 -0.00688 -0.00696 -2.11107 D57 0.01020 -0.00012 -0.00011 -0.00982 -0.00993 0.00026 D58 2.08174 -0.00012 -0.00014 -0.01042 -0.01056 2.07118 D59 2.10771 -0.00015 -0.00006 -0.00685 -0.00691 2.10081 D60 -2.06116 -0.00013 -0.00008 -0.00980 -0.00988 -2.07105 D61 0.01038 -0.00013 -0.00011 -0.01040 -0.01050 -0.00013 D62 3.09979 0.00016 0.00053 0.03857 0.03911 3.13889 D63 -0.03063 -0.00014 -0.00003 0.02450 0.02448 -0.00614 D64 2.09828 0.00005 0.00008 -0.01611 -0.01603 2.08225 D65 -2.07916 0.00016 0.00017 -0.01566 -0.01547 -2.09463 D66 0.02252 0.00008 -0.00001 -0.01786 -0.01786 0.00466 D67 -1.03113 -0.00027 -0.00053 -0.03143 -0.03197 -1.06310 D68 1.07462 -0.00017 -0.00044 -0.03098 -0.03141 1.04320 D69 -3.10689 -0.00025 -0.00062 -0.03318 -0.03380 -3.14069 D70 -3.10071 -0.00026 -0.00026 -0.03182 -0.03208 -3.13278 D71 0.02575 0.00014 0.00006 -0.02080 -0.02074 0.00501 D72 -2.08499 -0.00014 -0.00014 0.00718 0.00704 -2.07795 D73 -0.01031 -0.00008 -0.00006 0.00856 0.00849 -0.00182 D74 2.09806 -0.00029 -0.00007 0.00326 0.00318 2.10124 D75 1.04010 0.00030 0.00021 0.01917 0.01939 1.05949 D76 3.11478 0.00035 0.00029 0.02056 0.02084 3.13562 D77 -1.06004 0.00015 0.00028 0.01525 0.01553 -1.04450 D78 -0.00664 0.00003 0.00011 0.00532 0.00543 -0.00121 D79 -2.11143 -0.00016 -0.00006 0.00109 0.00103 -2.11040 D80 2.12232 0.00007 0.00006 0.00656 0.00662 2.12894 D81 2.09771 0.00019 0.00021 0.00962 0.00983 2.10754 D82 -0.00707 0.00000 0.00003 0.00539 0.00543 -0.00165 D83 -2.05651 0.00023 0.00016 0.01085 0.01101 -2.04550 D84 -2.14630 0.00020 0.00013 0.01133 0.01146 -2.13484 D85 2.03210 0.00001 -0.00005 0.00710 0.00706 2.03916 D86 -0.01733 0.00024 0.00008 0.01257 0.01264 -0.00469 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.070362 0.001800 NO RMS Displacement 0.008348 0.001200 NO Predicted change in Energy=-4.933781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911906 0.552344 -0.596020 2 6 0 -0.495097 0.451637 -0.074565 3 6 0 -1.308659 2.874642 -0.521590 4 6 0 -2.331527 1.803042 -0.826981 5 1 0 -2.519608 -0.333190 -0.758444 6 1 0 -3.320808 2.053416 -1.199268 7 1 0 -1.671790 3.880865 -0.743595 8 1 0 -0.176964 -0.582245 0.079686 9 6 0 -0.891545 2.733735 0.970202 10 1 0 -0.103549 3.461025 1.200133 11 1 0 -1.748020 2.979956 1.605107 12 6 0 -0.404106 1.279710 1.238506 13 1 0 0.629894 1.274367 1.604053 14 1 0 -1.016659 0.799187 2.007443 15 6 0 0.421780 0.476814 -2.466464 16 6 0 -0.293253 2.622667 -2.864233 17 8 0 -0.010705 1.384422 -3.426418 18 8 0 -0.688792 3.536517 -3.529859 19 8 0 0.712155 -0.648306 -2.754747 20 6 0 0.453190 1.145421 -1.099571 21 1 0 1.483040 1.103199 -0.727220 22 6 0 -0.027336 2.582870 -1.364977 23 1 0 0.733233 3.337570 -1.135765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513078 0.000000 3 C 2.400524 2.594738 0.000000 4 C 1.339280 2.401021 1.512564 0.000000 5 H 1.086211 2.276464 3.436959 2.145591 0.000000 6 H 2.145257 3.437338 2.276490 1.086260 2.555804 7 H 3.340432 3.686707 1.092536 2.181640 4.298520 8 H 2.180343 1.092664 3.686778 3.339728 2.500494 9 C 2.872743 2.540999 1.555404 2.483869 3.878767 10 H 3.867395 3.291592 2.181849 3.438312 4.906061 11 H 3.281024 3.283825 2.174159 2.764174 4.142302 12 C 2.483547 1.555036 2.541645 2.873163 3.326350 13 H 3.438370 2.181799 3.291995 3.867744 4.252646 14 H 2.764131 2.174298 3.284628 3.281854 3.345335 15 C 2.991714 2.561733 3.539284 3.468066 3.496455 16 C 3.471465 3.540672 2.565642 2.996121 4.257710 17 O 3.509712 3.512783 3.513327 3.509777 4.045105 18 O 4.359897 4.636060 3.141973 3.606807 5.099731 19 O 3.603798 3.138584 4.634851 4.357682 3.811668 20 C 2.489776 1.559237 2.535424 2.874269 3.337692 21 H 3.441847 2.182548 3.312684 3.879517 4.252690 22 C 2.875054 2.534979 1.561481 2.491359 3.883647 23 H 3.878862 3.311125 2.181934 3.441348 4.919129 6 7 8 9 10 6 H 0.000000 7 H 2.503292 0.000000 8 H 4.297230 4.778247 0.000000 9 C 3.327274 2.204946 3.507045 0.000000 10 H 4.253145 2.532533 4.196287 1.096703 0.000000 11 H 3.346141 2.516713 4.181435 1.094202 1.760600 12 C 3.879241 3.507385 2.204843 1.556846 2.202258 13 H 4.906483 4.195597 2.534112 2.201431 2.341488 14 H 4.143089 4.182600 2.515887 2.198635 2.927610 15 C 4.254224 4.351881 2.821876 4.316154 4.756618 16 C 3.501749 2.824983 4.353349 3.882419 4.154263 17 O 4.045310 4.023552 4.023455 4.682605 5.072068 18 O 3.815593 2.974580 5.500453 4.575600 4.766658 19 O 5.097412 5.499210 2.971348 5.280653 5.761341 20 C 3.882970 3.482084 2.184622 2.935133 3.310682 21 H 4.919623 4.203409 2.499486 3.343432 3.433846 22 C 3.339871 2.185208 3.482441 2.494530 2.712334 23 H 4.253038 2.496618 4.203657 2.727566 2.484324 11 12 13 14 15 11 H 0.000000 12 C 2.198030 0.000000 13 H 2.926348 1.096727 0.000000 14 H 2.335063 1.094252 1.760584 0.000000 15 C 5.248946 3.879888 4.153133 4.710507 0.000000 16 C 4.713703 4.318366 4.757699 5.251821 2.296558 17 O 5.556999 4.682654 5.072290 5.557094 1.390075 18 O 5.272532 5.283136 5.763099 6.185643 3.424319 19 O 6.182643 4.572675 4.764722 5.269012 1.197214 20 C 3.940320 2.493911 2.712459 3.454543 1.521979 21 H 4.404737 2.730669 2.488371 3.717431 2.131572 22 C 3.455406 2.935695 3.310480 3.941256 2.418770 23 H 3.714415 3.341480 3.431339 4.402870 3.170440 16 17 18 19 20 16 C 0.000000 17 O 1.388934 0.000000 18 O 1.197761 2.258764 0.000000 19 O 3.423755 2.259569 4.480647 0.000000 20 C 2.419393 2.384647 3.595520 2.454410 0.000000 21 H 3.167148 3.097746 4.300311 2.787992 1.095910 22 C 1.523175 2.384553 2.456355 3.594274 1.538702 23 H 2.133626 3.100859 2.791670 4.302181 2.210260 21 22 23 21 H 0.000000 22 C 2.208483 0.000000 23 H 2.391973 1.095708 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 -0.972236 0.669512 1.470040 2 6 0 -1.063896 1.296367 0.095974 3 6 0 -1.062465 -1.298369 0.098247 4 6 0 -0.971199 -0.669767 1.470974 5 1 0 -0.915956 1.278732 2.367558 6 1 0 -0.914016 -1.277071 2.369792 7 1 0 -1.034214 -2.390056 0.130755 8 1 0 -1.037779 2.388190 0.129985 9 6 0 -2.359967 -0.780311 -0.585409 10 1 0 -2.417185 -1.173710 -1.607524 11 1 0 -3.228077 -1.169401 -0.044786 12 6 0 -2.361089 0.776534 -0.586083 13 1 0 -2.419168 1.167777 -1.609004 14 1 0 -3.229610 1.165660 -0.046047 15 6 0 1.479061 1.149421 -0.176528 16 6 0 1.483662 -1.147131 -0.179033 17 8 0 2.201388 0.001563 0.128388 18 8 0 1.934462 -2.238768 0.020311 19 8 0 1.927905 2.241874 0.019446 20 6 0 0.126605 0.769146 -0.761911 21 1 0 0.063851 1.194707 -1.769868 22 6 0 0.128250 -0.769556 -0.762436 23 1 0 0.061771 -1.197265 -1.769025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844585 0.8913336 0.6613742 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9273808569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001809 0.001111 0.000571 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758269224 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 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 0.000015190 0.000042103 0.000008349 2 6 -0.000306908 -0.000158439 -0.000164705 3 6 0.000679638 -0.000203799 -0.000646561 4 6 -0.000173377 -0.000098818 -0.000016933 5 1 0.000007336 -0.000017613 -0.000014720 6 1 0.000033183 0.000070486 -0.000015366 7 1 -0.000179083 0.000048857 0.000099087 8 1 0.000084493 0.000016826 0.000114441 9 6 -0.000066591 0.000058183 0.000018173 10 1 0.000062238 -0.000025185 0.000017108 11 1 -0.000031100 0.000059116 -0.000055314 12 6 0.000226995 0.000130166 0.000113926 13 1 0.000046878 -0.000030563 -0.000003644 14 1 -0.000006905 -0.000015420 -0.000086388 15 6 0.000670972 0.000555258 0.000451782 16 6 -0.000439314 0.000690359 0.000893605 17 8 0.000349720 -0.000311088 0.000059647 18 8 -0.000071771 -0.000062049 0.000330692 19 8 -0.000383249 -0.000703479 -0.000016472 20 6 0.000191902 -0.000052202 -0.000462860 21 1 -0.000042213 -0.000242135 -0.000014945 22 6 -0.000751489 0.000242797 -0.000436462 23 1 0.000083454 0.000006641 -0.000172442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893605 RMS 0.000291764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144748 RMS 0.000159739 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 DE= -1.90D-05 DEPred=-4.93D-05 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.06D-01 DXMaxT set to 3.75D-01 ITU= 0 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.00416 0.00495 0.01038 0.01185 Eigenvalues --- 0.01412 0.01793 0.02065 0.02635 0.03416 Eigenvalues --- 0.03555 0.03911 0.04465 0.04585 0.04681 Eigenvalues --- 0.04856 0.04906 0.05087 0.05121 0.05526 Eigenvalues --- 0.05907 0.06478 0.07570 0.07825 0.07850 Eigenvalues --- 0.08195 0.08350 0.08753 0.09508 0.10208 Eigenvalues --- 0.12141 0.15003 0.15723 0.15957 0.15988 Eigenvalues --- 0.18518 0.19910 0.21920 0.22544 0.24451 Eigenvalues --- 0.24649 0.24865 0.26009 0.26721 0.26880 Eigenvalues --- 0.27921 0.28622 0.29164 0.29946 0.34495 Eigenvalues --- 0.36677 0.37205 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37245 0.37259 0.37403 Eigenvalues --- 0.42526 0.81171 0.96609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.02760973D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60604 0.39396 Iteration 1 RMS(Cart)= 0.00471444 RMS(Int)= 0.00004159 Iteration 2 RMS(Cart)= 0.00005580 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85930 0.00004 0.00066 -0.00107 -0.00042 2.85888 R2 2.53087 0.00001 0.00010 -0.00024 -0.00014 2.53073 R3 2.05264 0.00001 0.00003 -0.00003 0.00000 2.05264 R4 2.06484 0.00002 0.00000 0.00004 0.00005 2.06488 R5 2.93859 0.00005 -0.00069 0.00107 0.00039 2.93898 R6 2.94653 -0.00003 -0.00058 0.00141 0.00083 2.94736 R7 2.85833 0.00008 -0.00039 0.00079 0.00040 2.85873 R8 2.06459 0.00008 0.00013 -0.00002 0.00011 2.06471 R9 2.93929 0.00001 -0.00025 -0.00002 -0.00027 2.93902 R10 2.95077 -0.00063 0.00155 -0.00351 -0.00196 2.94881 R11 2.05273 -0.00001 -0.00001 0.00002 0.00000 2.05274 R12 2.07247 0.00002 0.00012 -0.00007 0.00005 2.07251 R13 2.06774 0.00001 -0.00005 0.00013 0.00008 2.06782 R14 2.94201 0.00003 -0.00049 0.00070 0.00021 2.94222 R15 2.07251 0.00004 -0.00011 0.00025 0.00015 2.07266 R16 2.06784 -0.00004 0.00011 -0.00021 -0.00010 2.06774 R17 2.62686 0.00008 0.00079 0.00069 0.00148 2.62835 R18 2.26241 0.00057 0.00058 -0.00028 0.00030 2.26271 R19 2.87612 -0.00053 -0.00187 0.00030 -0.00156 2.87456 R20 2.62470 0.00057 0.00308 -0.00164 0.00144 2.62614 R21 2.26344 -0.00021 -0.00011 -0.00033 -0.00044 2.26300 R22 2.87838 -0.00114 -0.00320 -0.00096 -0.00417 2.87421 R23 2.07097 -0.00003 0.00034 -0.00050 -0.00016 2.07081 R24 2.90773 0.00035 0.00000 0.00074 0.00074 2.90847 R25 2.07059 0.00003 -0.00039 0.00064 0.00024 2.07083 A1 1.99871 0.00002 -0.00015 0.00005 -0.00010 1.99861 A2 2.11899 -0.00002 -0.00010 0.00008 -0.00002 2.11897 A3 2.16548 0.00000 0.00024 -0.00012 0.00012 2.16560 A4 1.96520 0.00002 0.00022 0.00028 0.00049 1.96569 A5 1.88636 0.00007 0.00023 0.00074 0.00097 1.88734 A6 1.88947 -0.00002 -0.00094 0.00142 0.00048 1.88995 A7 1.94725 -0.00003 -0.00051 -0.00041 -0.00092 1.94633 A8 1.91425 0.00002 0.00001 0.00015 0.00015 1.91440 A9 1.85726 -0.00006 0.00102 -0.00225 -0.00123 1.85602 A10 1.96785 -0.00005 0.00016 -0.00115 -0.00099 1.96685 A11 1.88685 0.00003 0.00114 -0.00112 0.00002 1.88687 A12 1.88966 0.00006 -0.00038 0.00051 0.00014 1.88979 A13 1.94707 -0.00005 -0.00028 -0.00017 -0.00044 1.94663 A14 1.91249 0.00003 0.00019 0.00038 0.00057 1.91305 A15 1.85568 -0.00001 -0.00091 0.00173 0.00082 1.85650 A16 1.99864 -0.00004 -0.00002 -0.00019 -0.00020 1.99843 A17 2.16481 0.00009 0.00034 0.00010 0.00044 2.16526 A18 2.11973 -0.00006 -0.00032 0.00009 -0.00023 2.11950 A19 1.91101 0.00001 -0.00109 0.00180 0.00071 1.91172 A20 1.90310 -0.00005 0.00123 -0.00218 -0.00096 1.90214 A21 1.91119 0.00002 -0.00019 0.00001 -0.00019 1.91100 A22 1.86662 0.00001 -0.00004 0.00020 0.00015 1.86677 A23 1.93721 -0.00002 -0.00016 0.00006 -0.00010 1.93711 A24 1.93396 0.00003 0.00027 0.00011 0.00038 1.93434 A25 1.91081 -0.00004 0.00040 -0.00064 -0.00024 1.91057 A26 1.91136 0.00003 0.00054 -0.00105 -0.00051 1.91085 A27 1.90368 -0.00007 -0.00129 0.00139 0.00010 1.90377 A28 1.93604 0.00005 0.00036 -0.00003 0.00034 1.93638 A29 1.93475 0.00001 -0.00011 0.00027 0.00015 1.93490 A30 1.86650 0.00001 0.00007 0.00009 0.00016 1.86666 A31 2.12090 0.00019 0.00045 0.00020 0.00067 2.12157 A32 1.91750 -0.00029 -0.00026 -0.00080 -0.00109 1.91641 A33 2.24478 0.00010 -0.00021 0.00060 0.00042 2.24520 A34 2.12050 0.00035 0.00060 -0.00026 0.00038 2.12088 A35 1.91728 -0.00015 -0.00045 0.00022 -0.00029 1.91700 A36 2.24540 -0.00020 -0.00019 0.00006 -0.00010 2.24530 A37 1.94535 0.00015 -0.00070 0.00064 -0.00013 1.94521 A38 1.96316 -0.00011 -0.00163 0.00149 -0.00013 1.96303 A39 1.90818 0.00002 0.00130 -0.00261 -0.00131 1.90687 A40 1.91679 -0.00014 -0.00012 -0.00048 -0.00060 1.91619 A41 1.88348 -0.00005 -0.00124 0.00175 0.00051 1.88399 A42 1.82248 0.00014 0.00045 -0.00018 0.00026 1.82274 A43 1.96933 0.00014 0.00113 0.00026 0.00139 1.97072 A44 1.96438 -0.00028 -0.00181 -0.00044 -0.00223 1.96215 A45 1.91522 0.00010 -0.00009 0.00022 0.00014 1.91536 A46 1.90488 0.00007 -0.00086 0.00215 0.00129 1.90617 A47 1.82214 0.00015 0.00078 0.00003 0.00078 1.82293 A48 1.88503 -0.00002 0.00101 -0.00167 -0.00065 1.88439 A49 1.97208 -0.00004 0.00102 -0.00048 0.00055 1.97262 D1 -3.11720 -0.00002 -0.00068 -0.00005 -0.00073 -3.11793 D2 1.00711 -0.00003 -0.00034 -0.00024 -0.00059 1.00652 D3 -0.99791 0.00001 -0.00118 0.00129 0.00011 -0.99780 D4 0.02745 -0.00001 -0.00090 -0.00145 -0.00235 0.02510 D5 -2.13142 -0.00003 -0.00057 -0.00164 -0.00221 -2.13363 D6 2.14674 0.00002 -0.00140 -0.00011 -0.00151 2.14523 D7 -0.00044 0.00001 -0.00024 0.00055 0.00030 -0.00014 D8 -3.13836 0.00003 -0.00087 -0.00029 -0.00117 -3.13953 D9 3.13799 0.00001 -0.00001 0.00199 0.00197 3.13997 D10 0.00007 0.00002 -0.00064 0.00115 0.00051 0.00058 D11 -0.95421 0.00006 -0.00031 0.00162 0.00132 -0.95289 D12 -3.08044 0.00001 -0.00135 0.00273 0.00138 -3.07906 D13 1.16557 0.00001 -0.00100 0.00242 0.00142 1.16699 D14 -3.12388 0.00002 -0.00040 0.00103 0.00062 -3.12325 D15 1.03308 -0.00004 -0.00145 0.00213 0.00068 1.03376 D16 -1.00410 -0.00003 -0.00110 0.00183 0.00072 -1.00337 D17 1.07191 0.00005 -0.00076 0.00248 0.00172 1.07363 D18 -1.05432 -0.00001 -0.00181 0.00359 0.00178 -1.05254 D19 -3.09149 0.00000 -0.00146 0.00328 0.00182 -3.08967 D20 -1.07247 -0.00001 0.00266 -0.00350 -0.00083 -1.07329 D21 3.11867 0.00011 0.00439 -0.00489 -0.00050 3.11817 D22 0.94912 0.00002 0.00217 -0.00313 -0.00097 0.94815 D23 1.07796 0.00002 0.00233 -0.00216 0.00018 1.07815 D24 -1.01408 0.00013 0.00406 -0.00354 0.00051 -1.01357 D25 3.09955 0.00004 0.00184 -0.00179 0.00005 3.09960 D26 -3.09650 -0.00004 0.00233 -0.00391 -0.00156 -3.09806 D27 1.09464 0.00007 0.00406 -0.00529 -0.00123 1.09341 D28 -1.07491 -0.00002 0.00184 -0.00353 -0.00170 -1.07661 D29 3.11655 0.00009 0.00026 0.00036 0.00062 3.11717 D30 -0.02861 0.00008 0.00087 0.00117 0.00205 -0.02657 D31 -1.00586 0.00001 0.00085 -0.00144 -0.00059 -1.00645 D32 2.13216 0.00000 0.00146 -0.00063 0.00083 2.13300 D33 0.99766 0.00004 0.00018 0.00028 0.00045 0.99811 D34 -2.14750 0.00003 0.00079 0.00109 0.00188 -2.14563 D35 3.08076 0.00002 -0.00217 0.00368 0.00152 3.08227 D36 -1.16564 0.00001 -0.00214 0.00369 0.00155 -1.16408 D37 0.95306 0.00003 -0.00116 0.00246 0.00130 0.95436 D38 -1.02919 -0.00006 -0.00134 0.00132 -0.00002 -1.02921 D39 1.00760 -0.00007 -0.00131 0.00133 0.00002 1.00762 D40 3.12630 -0.00005 -0.00033 0.00010 -0.00023 3.12607 D41 1.05499 -0.00006 -0.00183 0.00276 0.00093 1.05592 D42 3.09178 -0.00007 -0.00180 0.00276 0.00097 3.09274 D43 -1.07271 -0.00005 -0.00082 0.00153 0.00072 -1.07200 D44 1.07333 0.00008 0.00076 -0.00225 -0.00151 1.07182 D45 -0.94758 0.00000 0.00094 -0.00217 -0.00123 -0.94880 D46 -3.11731 -0.00007 0.00030 -0.00317 -0.00287 -3.12018 D47 -1.07938 0.00009 0.00069 -0.00139 -0.00072 -1.08010 D48 -3.10028 0.00000 0.00086 -0.00131 -0.00045 -3.10073 D49 1.01317 -0.00006 0.00022 -0.00231 -0.00209 1.01108 D50 3.09720 0.00014 0.00144 -0.00242 -0.00099 3.09621 D51 1.07630 0.00006 0.00162 -0.00234 -0.00071 1.07559 D52 -1.09344 -0.00001 0.00098 -0.00333 -0.00236 -1.09579 D53 0.00083 -0.00005 0.00115 -0.00295 -0.00179 -0.00096 D54 2.11217 -0.00001 0.00232 -0.00469 -0.00237 2.10980 D55 -2.10010 0.00004 0.00257 -0.00443 -0.00186 -2.10196 D56 -2.11107 -0.00007 0.00274 -0.00524 -0.00249 -2.11357 D57 0.00026 -0.00002 0.00391 -0.00698 -0.00307 -0.00281 D58 2.07118 0.00003 0.00416 -0.00672 -0.00256 2.06862 D59 2.10081 -0.00008 0.00272 -0.00559 -0.00287 2.09794 D60 -2.07105 -0.00004 0.00389 -0.00733 -0.00344 -2.07449 D61 -0.00013 0.00001 0.00414 -0.00707 -0.00293 -0.00306 D62 3.13889 -0.00036 -0.01541 -0.01186 -0.02726 3.11163 D63 -0.00614 -0.00007 -0.00965 -0.01347 -0.02312 -0.02926 D64 2.08225 -0.00013 0.00632 0.00428 0.01060 2.09284 D65 -2.09463 -0.00020 0.00610 0.00313 0.00923 -2.08540 D66 0.00466 0.00001 0.00703 0.00419 0.01123 0.01589 D67 -1.06310 0.00019 0.01259 0.00252 0.01512 -1.04799 D68 1.04320 0.00012 0.01238 0.00137 0.01375 1.05695 D69 -3.14069 0.00033 0.01331 0.00243 0.01575 -3.12494 D70 -3.13278 0.00006 0.01264 0.01358 0.02622 -3.10657 D71 0.00501 0.00010 0.00817 0.01725 0.02543 0.03043 D72 -2.07795 -0.00015 -0.00277 -0.01372 -0.01648 -2.09443 D73 -0.00182 -0.00009 -0.00334 -0.01366 -0.01700 -0.01882 D74 2.10124 -0.00005 -0.00125 -0.01501 -0.01627 2.08497 D75 1.05949 -0.00011 -0.00764 -0.00971 -0.01734 1.04215 D76 3.13562 -0.00005 -0.00821 -0.00965 -0.01786 3.11776 D77 -1.04450 -0.00001 -0.00612 -0.01100 -0.01713 -1.06163 D78 -0.00121 -0.00003 -0.00214 0.00368 0.00154 0.00033 D79 -2.11040 0.00016 -0.00041 0.00406 0.00365 -2.10675 D80 2.12894 0.00011 -0.00261 0.00628 0.00367 2.13261 D81 2.10754 -0.00015 -0.00387 0.00509 0.00123 2.10877 D82 -0.00165 0.00004 -0.00214 0.00548 0.00334 0.00169 D83 -2.04550 -0.00001 -0.00434 0.00769 0.00336 -2.04214 D84 -2.13484 -0.00005 -0.00452 0.00720 0.00269 -2.13214 D85 2.03916 0.00014 -0.00278 0.00759 0.00480 2.04396 D86 -0.00469 0.00008 -0.00498 0.00981 0.00483 0.00014 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.035850 0.001800 NO RMS Displacement 0.004711 0.001200 NO Predicted change in Energy=-2.161545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911900 0.553097 -0.597479 2 6 0 -0.495699 0.451566 -0.075176 3 6 0 -1.306840 2.874856 -0.522185 4 6 0 -2.330611 1.804039 -0.828334 5 1 0 -2.519397 -0.332199 -0.761954 6 1 0 -3.319025 2.055504 -1.202190 7 1 0 -1.670239 3.881128 -0.743820 8 1 0 -0.177945 -0.582341 0.079872 9 6 0 -0.891111 2.733784 0.969828 10 1 0 -0.103670 3.461178 1.201441 11 1 0 -1.748939 2.979552 1.603152 12 6 0 -0.403488 1.279683 1.238023 13 1 0 0.631062 1.273956 1.602243 14 1 0 -1.015290 0.799231 2.007530 15 6 0 0.424835 0.476855 -2.465211 16 6 0 -0.295383 2.622511 -2.861457 17 8 0 0.006609 1.389799 -3.427559 18 8 0 -0.707763 3.531233 -3.523454 19 8 0 0.701941 -0.652359 -2.751205 20 6 0 0.454454 1.145330 -1.099133 21 1 0 1.483262 1.101999 -0.724294 22 6 0 -0.026414 2.583001 -1.364983 23 1 0 0.734522 3.338264 -1.138238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512856 0.000000 3 C 2.400486 2.594244 0.000000 4 C 1.339204 2.400694 1.512774 0.000000 5 H 1.086211 2.276249 3.437003 2.145590 0.000000 6 H 2.145438 3.437143 2.276540 1.086262 2.556235 7 H 3.340000 3.686262 1.092595 2.181177 4.298083 8 H 2.180510 1.092689 3.686338 3.339703 2.500728 9 C 2.872952 2.541045 1.555260 2.483943 3.879516 10 H 3.868170 3.292599 2.182264 3.438803 4.907176 11 H 3.279789 3.283003 2.173355 2.762662 4.141863 12 C 2.484412 1.555241 2.541447 2.873776 3.327935 13 H 3.438760 2.181662 3.291130 3.867842 4.253770 14 H 2.765965 2.174514 3.285221 3.283570 3.348510 15 C 2.992418 2.561305 3.538991 3.468900 3.496306 16 C 3.467160 3.537865 2.561038 2.990926 4.252583 17 O 3.519957 3.517252 3.517349 3.519966 4.056037 18 O 4.345177 4.628168 3.130070 3.588942 5.082716 19 O 3.594972 3.132749 4.630872 4.350597 3.799558 20 C 2.490387 1.559675 2.535012 2.874686 3.337750 21 H 3.441584 2.181903 3.311878 3.879344 4.252015 22 C 2.874826 2.535122 1.560441 2.490802 3.882911 23 H 3.879835 3.313090 2.182068 3.441646 4.919540 6 7 8 9 10 6 H 0.000000 7 H 2.502299 0.000000 8 H 4.297475 4.777862 0.000000 9 C 3.327535 2.204547 3.506753 0.000000 10 H 4.253454 2.532694 4.196842 1.096727 0.000000 11 H 3.344993 2.515415 4.180369 1.094244 1.760751 12 C 3.880322 3.507118 2.204386 1.556957 2.202305 13 H 4.907020 4.194919 2.533366 2.201831 2.341883 14 H 4.145807 4.182938 2.515105 2.198804 2.926908 15 C 4.254861 4.352194 2.821824 4.315661 4.757082 16 C 3.495293 2.821122 4.351584 3.878919 4.152981 17 O 4.056510 4.027529 4.028085 4.684998 5.072515 18 O 3.792721 2.962288 5.494193 4.567179 4.763871 19 O 5.089218 5.496302 2.965485 5.277298 5.761389 20 C 3.883064 3.482120 2.185138 2.935019 3.311691 21 H 4.919301 4.203392 2.498659 3.342218 3.434025 22 C 3.338569 2.184751 3.482809 2.494350 2.713613 23 H 4.252153 2.496626 4.205654 2.729839 2.488327 11 12 13 14 15 11 H 0.000000 12 C 2.198433 0.000000 13 H 2.928047 1.096805 0.000000 14 H 2.335714 1.094201 1.760709 0.000000 15 C 5.247891 3.878736 4.149949 4.709915 0.000000 16 C 4.708825 4.315160 4.754105 5.248776 2.297730 17 O 5.560334 4.684865 5.069740 5.561766 1.390860 18 O 5.260275 5.275768 5.758517 6.176584 3.425183 19 O 6.177217 4.568227 4.761116 5.263227 1.197375 20 C 3.939753 2.493274 2.710197 3.454169 1.521152 21 H 4.403332 2.728018 2.483664 3.714471 2.131165 22 C 3.454587 2.935382 3.309125 3.941263 2.418672 23 H 3.716379 3.343566 3.432536 4.405041 3.169293 16 17 18 19 20 16 C 0.000000 17 O 1.389695 0.000000 18 O 1.197528 2.259483 0.000000 19 O 3.425140 2.260829 4.481749 0.000000 20 C 2.418699 2.383673 3.594526 2.454033 0.000000 21 H 3.169069 3.093699 4.305469 2.792241 1.095823 22 C 1.520966 2.383074 2.454053 3.594394 1.539093 23 H 2.131311 3.093115 2.794043 4.304393 2.211092 21 22 23 21 H 0.000000 22 C 2.209745 0.000000 23 H 2.394335 1.095837 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 -0.967893 0.667305 1.471710 2 6 0 -1.060680 1.297457 0.099473 3 6 0 -1.062543 -1.296783 0.094853 4 6 0 -0.968753 -0.671897 1.469338 5 1 0 -0.907927 1.274334 2.370473 6 1 0 -0.910075 -1.281897 2.366233 7 1 0 -1.036355 -2.388632 0.125544 8 1 0 -1.033745 2.389218 0.135558 9 6 0 -2.360426 -0.775791 -0.585517 10 1 0 -2.420881 -1.167270 -1.608210 11 1 0 -3.227497 -1.164797 -0.043087 12 6 0 -2.359024 0.781164 -0.583550 13 1 0 -2.415922 1.174606 -1.605777 14 1 0 -3.226834 1.170917 -0.042926 15 6 0 1.481054 1.148505 -0.179251 16 6 0 1.479270 -1.149223 -0.181413 17 8 0 2.207751 -0.001901 0.108791 18 8 0 1.920805 -2.241767 0.031817 19 8 0 1.926143 2.239979 0.031196 20 6 0 0.127813 0.770738 -0.762291 21 1 0 0.062270 1.199318 -1.768696 22 6 0 0.127433 -0.768353 -0.765203 23 1 0 0.061866 -1.195015 -1.772436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841330 0.8928613 0.6621078 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1130049504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000629 -0.000292 0.000826 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758287211 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0092 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 0.000018875 -0.000029846 -0.000068111 2 6 0.000050439 -0.000059791 -0.000019908 3 6 0.000388596 0.000022186 -0.000249135 4 6 -0.000070612 0.000005529 -0.000072843 5 1 -0.000008038 -0.000012674 0.000038854 6 1 0.000035493 0.000051205 0.000015802 7 1 -0.000101475 0.000023252 0.000056885 8 1 0.000059217 0.000023238 0.000009908 9 6 -0.000126771 -0.000016153 0.000097274 10 1 0.000039689 -0.000016418 -0.000020475 11 1 0.000041789 0.000022150 0.000018547 12 6 0.000096485 0.000138719 0.000034319 13 1 -0.000019402 -0.000006906 0.000003030 14 1 -0.000023829 -0.000013006 -0.000046523 15 6 0.000317037 0.000592097 -0.000043233 16 6 -0.000021102 -0.000014808 0.000091109 17 8 -0.000061365 -0.000573433 0.000151795 18 8 0.000021643 0.000220608 -0.000038736 19 8 -0.000123986 -0.000191806 -0.000095639 20 6 -0.000063695 -0.000082820 -0.000021833 21 1 0.000052109 -0.000092765 -0.000053926 22 6 -0.000596022 0.000083968 0.000247590 23 1 0.000094923 -0.000072526 -0.000034750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596022 RMS 0.000157805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309905 RMS 0.000060512 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 11 13 15 16 17 18 DE= -1.80D-05 DEPred=-2.16D-05 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 6.3067D-01 2.2548D-01 Trust test= 8.32D-01 RLast= 7.52D-02 DXMaxT set to 3.75D-01 ITU= 1 0 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00374 0.00490 0.00545 0.01041 0.01185 Eigenvalues --- 0.01414 0.01809 0.02065 0.02646 0.03271 Eigenvalues --- 0.03683 0.03801 0.04470 0.04572 0.04748 Eigenvalues --- 0.04880 0.04911 0.05101 0.05130 0.05528 Eigenvalues --- 0.05873 0.06505 0.07620 0.07827 0.07848 Eigenvalues --- 0.08282 0.08351 0.08752 0.09611 0.10110 Eigenvalues --- 0.12097 0.14680 0.15730 0.15986 0.16096 Eigenvalues --- 0.18530 0.19861 0.21799 0.21895 0.24257 Eigenvalues --- 0.24487 0.24841 0.25576 0.26722 0.26904 Eigenvalues --- 0.27811 0.28270 0.29121 0.29699 0.34581 Eigenvalues --- 0.36684 0.37197 0.37224 0.37229 0.37230 Eigenvalues --- 0.37230 0.37235 0.37243 0.37251 0.37409 Eigenvalues --- 0.42515 0.81649 0.96667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.59778454D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.72280 0.15847 0.11873 Iteration 1 RMS(Cart)= 0.00153398 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85888 0.00005 0.00031 -0.00017 0.00015 2.85903 R2 2.53073 0.00007 0.00007 0.00006 0.00013 2.53086 R3 2.05264 0.00001 0.00001 -0.00002 -0.00001 2.05263 R4 2.06488 0.00000 -0.00001 -0.00001 -0.00002 2.06486 R5 2.93898 0.00006 -0.00031 0.00061 0.00030 2.93928 R6 2.94736 -0.00011 -0.00040 0.00018 -0.00023 2.94713 R7 2.85873 0.00001 -0.00023 0.00044 0.00022 2.85894 R8 2.06471 0.00004 0.00001 0.00008 0.00008 2.06479 R9 2.93902 0.00006 0.00000 0.00008 0.00008 2.93909 R10 2.94881 -0.00030 0.00101 -0.00231 -0.00130 2.94751 R11 2.05274 -0.00002 0.00000 -0.00006 -0.00006 2.05267 R12 2.07251 0.00001 0.00002 -0.00002 0.00000 2.07252 R13 2.06782 -0.00001 -0.00004 0.00001 -0.00003 2.06779 R14 2.94222 -0.00001 -0.00021 0.00008 -0.00013 2.94209 R15 2.07266 -0.00002 -0.00007 0.00004 -0.00003 2.07263 R16 2.06774 -0.00001 0.00006 -0.00011 -0.00005 2.06769 R17 2.62835 -0.00031 -0.00017 -0.00154 -0.00172 2.62663 R18 2.26271 0.00017 0.00009 0.00043 0.00052 2.26323 R19 2.87456 -0.00009 -0.00013 -0.00049 -0.00063 2.87394 R20 2.62614 0.00025 0.00053 0.00129 0.00182 2.62796 R21 2.26300 0.00018 0.00009 -0.00008 0.00001 2.26301 R22 2.87421 -0.00003 0.00019 -0.00125 -0.00106 2.87315 R23 2.07081 0.00004 0.00015 -0.00022 -0.00008 2.07073 R24 2.90847 0.00006 -0.00020 0.00051 0.00031 2.90878 R25 2.07083 0.00001 -0.00019 0.00027 0.00008 2.07091 A1 1.99861 0.00000 -0.00002 -0.00004 -0.00006 1.99855 A2 2.11897 -0.00001 -0.00002 0.00001 -0.00002 2.11895 A3 2.16560 0.00002 0.00004 0.00004 0.00008 2.16568 A4 1.96569 0.00002 -0.00007 0.00052 0.00045 1.96614 A5 1.88734 0.00001 -0.00020 0.00004 -0.00016 1.88717 A6 1.88995 -0.00004 -0.00042 0.00010 -0.00031 1.88964 A7 1.94633 0.00001 0.00010 -0.00017 -0.00007 1.94626 A8 1.91440 0.00000 -0.00004 -0.00013 -0.00017 1.91423 A9 1.85602 0.00001 0.00065 -0.00040 0.00025 1.85628 A10 1.96685 -0.00002 0.00032 -0.00081 -0.00048 1.96637 A11 1.88687 0.00003 0.00034 -0.00023 0.00011 1.88698 A12 1.88979 -0.00005 -0.00015 -0.00009 -0.00024 1.88955 A13 1.94663 -0.00003 0.00004 -0.00033 -0.00029 1.94634 A14 1.91305 0.00006 -0.00010 0.00101 0.00091 1.91396 A15 1.85650 0.00002 -0.00050 0.00051 0.00001 1.85651 A16 1.99843 -0.00001 0.00005 0.00004 0.00009 1.99852 A17 2.16526 0.00006 -0.00002 0.00039 0.00037 2.16563 A18 2.11950 -0.00005 -0.00003 -0.00043 -0.00047 2.11903 A19 1.91172 0.00001 -0.00053 0.00035 -0.00018 1.91154 A20 1.90214 0.00002 0.00063 -0.00031 0.00032 1.90247 A21 1.91100 -0.00002 -0.00001 -0.00012 -0.00013 1.91088 A22 1.86677 0.00000 -0.00005 0.00007 0.00002 1.86679 A23 1.93711 -0.00002 -0.00002 -0.00035 -0.00037 1.93674 A24 1.93434 0.00002 -0.00002 0.00037 0.00035 1.93469 A25 1.91057 0.00003 0.00019 0.00007 0.00026 1.91083 A26 1.91085 0.00000 0.00030 -0.00004 0.00026 1.91111 A27 1.90377 -0.00004 -0.00042 -0.00021 -0.00063 1.90314 A28 1.93638 0.00000 0.00002 0.00020 0.00022 1.93660 A29 1.93490 0.00000 -0.00008 -0.00013 -0.00021 1.93469 A30 1.86666 0.00001 -0.00002 0.00011 0.00009 1.86675 A31 2.12157 -0.00013 -0.00005 -0.00021 -0.00026 2.12131 A32 1.91641 0.00007 0.00022 0.00023 0.00046 1.91687 A33 2.24520 0.00005 -0.00018 -0.00002 -0.00020 2.24500 A34 2.12088 0.00013 0.00008 0.00040 0.00047 2.12135 A35 1.91700 -0.00005 -0.00006 -0.00019 -0.00024 1.91676 A36 2.24530 -0.00009 -0.00003 -0.00020 -0.00023 2.24507 A37 1.94521 0.00000 -0.00017 0.00012 -0.00005 1.94517 A38 1.96303 0.00002 -0.00046 -0.00021 -0.00067 1.96236 A39 1.90687 0.00002 0.00075 -0.00071 0.00005 1.90692 A40 1.91619 -0.00006 0.00013 -0.00045 -0.00032 1.91587 A41 1.88399 -0.00004 -0.00051 0.00051 0.00000 1.88398 A42 1.82274 0.00003 0.00006 -0.00004 0.00003 1.82277 A43 1.97072 0.00004 -0.00005 0.00096 0.00092 1.97164 A44 1.96215 -0.00001 0.00007 -0.00012 -0.00005 1.96210 A45 1.91536 0.00011 -0.00006 0.00058 0.00052 1.91588 A46 1.90617 0.00002 -0.00062 0.00147 0.00085 1.90702 A47 1.82293 -0.00005 0.00002 0.00000 0.00002 1.82294 A48 1.88439 0.00002 0.00048 -0.00093 -0.00044 1.88394 A49 1.97262 -0.00009 0.00015 -0.00114 -0.00098 1.97164 D1 -3.11793 0.00001 0.00000 0.00008 0.00008 -3.11785 D2 1.00652 -0.00002 0.00006 -0.00008 -0.00002 1.00650 D3 -0.99780 -0.00001 -0.00039 0.00032 -0.00007 -0.99787 D4 0.02510 0.00002 0.00038 0.00048 0.00086 0.02596 D5 -2.13363 -0.00001 0.00044 0.00032 0.00076 -2.13287 D6 2.14523 0.00000 0.00000 0.00072 0.00071 2.14594 D7 -0.00014 -0.00001 -0.00016 -0.00005 -0.00021 -0.00035 D8 -3.13953 0.00000 0.00006 0.00038 0.00044 -3.13909 D9 3.13997 -0.00002 -0.00055 -0.00046 -0.00101 3.13895 D10 0.00058 -0.00001 -0.00033 -0.00003 -0.00037 0.00021 D11 -0.95289 0.00003 -0.00046 0.00037 -0.00009 -0.95298 D12 -3.07906 0.00001 -0.00079 0.00010 -0.00069 -3.07975 D13 1.16699 0.00002 -0.00070 0.00011 -0.00058 1.16641 D14 -3.12325 -0.00001 -0.00029 -0.00020 -0.00050 -3.12375 D15 1.03376 -0.00002 -0.00063 -0.00047 -0.00110 1.03266 D16 -1.00337 -0.00001 -0.00053 -0.00046 -0.00099 -1.00436 D17 1.07363 -0.00002 -0.00071 0.00030 -0.00041 1.07323 D18 -1.05254 -0.00003 -0.00104 0.00003 -0.00101 -1.05354 D19 -3.08967 -0.00002 -0.00094 0.00005 -0.00090 -3.09057 D20 -1.07329 0.00002 0.00103 0.00011 0.00114 -1.07215 D21 3.11817 0.00004 0.00146 0.00008 0.00154 3.11971 D22 0.94815 0.00002 0.00092 -0.00035 0.00057 0.94872 D23 1.07815 0.00002 0.00065 0.00073 0.00138 1.07953 D24 -1.01357 0.00004 0.00108 0.00070 0.00178 -1.01179 D25 3.09960 0.00002 0.00054 0.00027 0.00081 3.10041 D26 -3.09806 0.00003 0.00114 0.00022 0.00135 -3.09671 D27 1.09341 0.00005 0.00156 0.00019 0.00175 1.09516 D28 -1.07661 0.00003 0.00102 -0.00024 0.00078 -1.07583 D29 3.11717 0.00004 -0.00009 0.00083 0.00074 3.11791 D30 -0.02657 0.00002 -0.00030 0.00042 0.00012 -0.02645 D31 -1.00645 0.00000 0.00042 -0.00029 0.00013 -1.00632 D32 2.13300 -0.00001 0.00021 -0.00070 -0.00050 2.13250 D33 0.99811 0.00001 -0.00007 0.00014 0.00007 0.99818 D34 -2.14563 -0.00001 -0.00028 -0.00027 -0.00055 -2.14618 D35 3.08227 -0.00002 -0.00107 0.00024 -0.00084 3.08144 D36 -1.16408 0.00000 -0.00108 0.00034 -0.00073 -1.16482 D37 0.95436 0.00002 -0.00071 0.00053 -0.00018 0.95418 D38 -1.02921 -0.00005 -0.00040 -0.00116 -0.00156 -1.03077 D39 1.00762 -0.00004 -0.00040 -0.00106 -0.00146 1.00616 D40 3.12607 -0.00001 -0.00004 -0.00087 -0.00090 3.12517 D41 1.05592 0.00002 -0.00081 0.00019 -0.00061 1.05530 D42 3.09274 0.00003 -0.00081 0.00030 -0.00051 3.09223 D43 -1.07200 0.00006 -0.00044 0.00049 0.00004 -1.07195 D44 1.07182 -0.00003 0.00065 0.00004 0.00069 1.07251 D45 -0.94880 -0.00003 0.00062 -0.00026 0.00036 -0.94844 D46 -3.12018 0.00000 0.00089 -0.00021 0.00067 -3.11951 D47 -1.08010 -0.00001 0.00041 0.00045 0.00086 -1.07924 D48 -3.10073 -0.00001 0.00038 0.00016 0.00054 -3.10019 D49 1.01108 0.00002 0.00065 0.00021 0.00085 1.01193 D50 3.09621 -0.00002 0.00071 -0.00001 0.00070 3.09691 D51 1.07559 -0.00002 0.00069 -0.00031 0.00038 1.07596 D52 -1.09579 0.00001 0.00095 -0.00026 0.00069 -1.09510 D53 -0.00096 -0.00002 0.00084 -0.00071 0.00014 -0.00082 D54 2.10980 0.00000 0.00136 -0.00058 0.00077 2.11057 D55 -2.10196 0.00001 0.00129 -0.00040 0.00089 -2.10107 D56 -2.11357 0.00000 0.00152 -0.00083 0.00069 -2.11288 D57 -0.00281 0.00001 0.00203 -0.00071 0.00132 -0.00149 D58 2.06862 0.00003 0.00196 -0.00053 0.00143 2.07005 D59 2.09794 0.00001 0.00161 -0.00093 0.00068 2.09862 D60 -2.07449 0.00002 0.00213 -0.00081 0.00131 -2.07317 D61 -0.00306 0.00003 0.00206 -0.00063 0.00143 -0.00163 D62 3.11163 -0.00004 0.00291 0.00117 0.00409 3.11572 D63 -0.02926 0.00009 0.00350 0.00337 0.00687 -0.02239 D64 2.09284 -0.00009 -0.00103 -0.00252 -0.00355 2.08929 D65 -2.08540 -0.00008 -0.00072 -0.00319 -0.00391 -2.08931 D66 0.01589 -0.00004 -0.00099 -0.00184 -0.00283 0.01306 D67 -1.04799 0.00005 -0.00039 -0.00012 -0.00051 -1.04850 D68 1.05695 0.00006 -0.00008 -0.00079 -0.00087 1.05608 D69 -3.12494 0.00010 -0.00035 0.00056 0.00020 -3.12474 D70 -3.10657 -0.00012 -0.00346 -0.00538 -0.00885 -3.11541 D71 0.03043 -0.00010 -0.00459 -0.00349 -0.00807 0.02236 D72 -2.09443 -0.00003 0.00373 0.00151 0.00524 -2.08919 D73 -0.01882 0.00007 0.00370 0.00215 0.00585 -0.01297 D74 2.08497 -0.00005 0.00413 0.00038 0.00451 2.08948 D75 1.04215 0.00000 0.00251 0.00358 0.00609 1.04824 D76 3.11776 0.00010 0.00248 0.00422 0.00670 3.12446 D77 -1.06163 -0.00003 0.00290 0.00245 0.00535 -1.05628 D78 0.00033 0.00000 -0.00107 0.00049 -0.00058 -0.00025 D79 -2.10675 -0.00002 -0.00113 0.00033 -0.00080 -2.10755 D80 2.13261 0.00004 -0.00180 0.00202 0.00022 2.13283 D81 2.10877 0.00000 -0.00151 -0.00001 -0.00152 2.10725 D82 0.00169 -0.00001 -0.00157 -0.00017 -0.00174 -0.00005 D83 -2.04214 0.00004 -0.00224 0.00152 -0.00072 -2.04286 D84 -2.13214 -0.00001 -0.00211 0.00107 -0.00104 -2.13319 D85 2.04396 -0.00003 -0.00217 0.00091 -0.00126 2.04270 D86 0.00014 0.00003 -0.00284 0.00259 -0.00024 -0.00011 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011261 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-3.373723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911037 0.552413 -0.597833 2 6 0 -0.494820 0.451563 -0.075213 3 6 0 -1.306970 2.874660 -0.522530 4 6 0 -2.330180 1.803229 -0.828971 5 1 0 -2.518359 -0.333131 -0.761588 6 1 0 -3.318619 2.054687 -1.202668 7 1 0 -1.671513 3.880625 -0.743896 8 1 0 -0.176198 -0.582016 0.080153 9 6 0 -0.891489 2.733974 0.969632 10 1 0 -0.103896 3.461305 1.200934 11 1 0 -1.749170 2.980009 1.603026 12 6 0 -0.403440 1.280114 1.237959 13 1 0 0.630764 1.274563 1.603111 14 1 0 -1.015885 0.799377 2.006739 15 6 0 0.423560 0.477099 -2.465060 16 6 0 -0.295291 2.623344 -2.860636 17 8 0 0.000650 1.387814 -3.426157 18 8 0 -0.702110 3.534265 -3.523060 19 8 0 0.700517 -0.652420 -2.751153 20 6 0 0.454791 1.145519 -1.099360 21 1 0 1.483846 1.101492 -0.725397 22 6 0 -0.026845 2.583211 -1.364656 23 1 0 0.734665 3.337971 -1.137955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512935 0.000000 3 C 2.400708 2.594432 0.000000 4 C 1.339271 2.400771 1.512888 0.000000 5 H 1.086206 2.276305 3.437228 2.145690 0.000000 6 H 2.145680 3.437296 2.276330 1.086229 2.556686 7 H 3.340015 3.686490 1.092639 2.180975 4.298046 8 H 2.180885 1.092678 3.686527 3.339991 2.501237 9 C 2.873261 2.541347 1.555301 2.484168 3.879556 10 H 3.868201 3.292404 2.182170 3.438906 4.907023 11 H 3.280732 3.283735 2.173621 2.763511 4.142457 12 C 2.484457 1.555399 2.541311 2.873705 3.327706 13 H 3.438955 2.181981 3.291424 3.868036 4.253641 14 H 2.765155 2.174168 3.284620 3.282734 3.347183 15 C 2.990410 2.560360 3.537860 3.466770 3.494735 16 C 3.466939 3.537657 2.559960 2.990154 4.253090 17 O 3.514521 3.514382 3.514489 3.514358 4.050554 18 O 4.348552 4.629651 3.131153 3.592383 5.087361 19 O 3.592857 3.131815 4.630017 4.348577 3.797562 20 C 2.490069 1.559555 2.535047 2.874327 3.337681 21 H 3.441364 2.181803 3.312692 3.879427 4.251716 22 C 2.874428 2.534874 1.559756 2.490117 3.882832 23 H 3.879537 3.312462 2.182127 3.441537 4.919431 6 7 8 9 10 6 H 0.000000 7 H 2.501496 0.000000 8 H 4.297981 4.778095 0.000000 9 C 3.327353 2.204410 3.506936 0.000000 10 H 4.253272 2.532907 4.196406 1.096730 0.000000 11 H 3.345342 2.514992 4.181076 1.094229 1.760753 12 C 3.880064 3.506910 2.204468 1.556888 2.201975 13 H 4.906997 4.195293 2.533274 2.201915 2.341648 14 H 4.144717 4.182096 2.514966 2.198574 2.926928 15 C 4.252802 4.351520 2.821267 4.315083 4.756386 16 C 3.494674 2.820519 4.351638 3.877968 4.151525 17 O 4.050454 4.025514 4.025633 4.683057 5.071516 18 O 3.797301 2.963691 5.495771 4.567342 4.762280 19 O 5.087209 5.495826 2.964774 5.276968 5.760973 20 C 3.882768 3.482575 2.184897 2.935368 3.311548 21 H 4.919353 4.204784 2.497770 3.343701 3.435170 22 C 3.337867 2.184847 3.482591 2.493839 2.712791 23 H 4.252072 2.497889 4.204730 2.729672 2.487729 11 12 13 14 15 11 H 0.000000 12 C 2.198614 0.000000 13 H 2.927905 1.096788 0.000000 14 H 2.335775 1.094176 1.760730 0.000000 15 C 5.247345 3.878287 4.150771 4.708805 0.000000 16 C 4.707998 4.314445 4.754138 5.247613 2.297736 17 O 5.557845 4.682827 5.069853 5.558414 1.389950 18 O 5.261207 5.276145 5.758510 6.177114 3.425311 19 O 6.176923 4.567978 4.762116 5.262251 1.197651 20 C 3.940265 2.493538 2.711267 3.454063 1.520821 21 H 4.404857 2.729197 2.485891 3.715440 2.130844 22 C 3.454126 2.934874 3.309479 3.940376 2.418566 23 H 3.716255 3.342906 3.432476 4.404314 3.169003 16 17 18 19 20 16 C 0.000000 17 O 1.390658 0.000000 18 O 1.197533 2.260644 0.000000 19 O 3.425529 2.260088 4.482358 0.000000 20 C 2.418405 2.383052 3.594280 2.453851 0.000000 21 H 3.168691 3.094504 4.303917 2.791684 1.095783 22 C 1.520404 2.383174 2.453405 3.594543 1.539258 23 H 2.130523 3.094796 2.791340 4.304277 2.210581 21 22 23 21 H 0.000000 22 C 2.210504 0.000000 23 H 2.394434 1.095880 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 -0.967106 0.669988 1.470430 2 6 0 -1.060876 1.297454 0.096944 3 6 0 -1.061431 -1.296977 0.097277 4 6 0 -0.967145 -0.669284 1.470572 5 1 0 -0.907853 1.278806 2.368023 6 1 0 -0.908117 -1.277880 2.368358 7 1 0 -1.035248 -2.388792 0.130682 8 1 0 -1.034560 2.389303 0.130406 9 6 0 -2.359970 -0.778062 -0.583520 10 1 0 -2.420122 -1.171055 -1.605652 11 1 0 -3.226772 -1.166873 -0.040549 12 6 0 -2.359364 0.778826 -0.584394 13 1 0 -2.417696 1.170591 -1.607165 14 1 0 -3.226704 1.168901 -0.043301 15 6 0 1.480063 1.148469 -0.180319 16 6 0 1.479109 -1.149267 -0.180633 17 8 0 2.205068 -0.000312 0.114013 18 8 0 1.923022 -2.241660 0.028427 19 8 0 1.924738 2.240698 0.028650 20 6 0 0.127693 0.769648 -0.763832 21 1 0 0.062671 1.197259 -1.770639 22 6 0 0.127325 -0.769610 -0.763874 23 1 0 0.061983 -1.197175 -1.770786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839696 0.8932968 0.6622957 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1828683352 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000526 -0.000086 -0.000239 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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(RB3LYP) = -612.758289765 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0091 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 -0.000006932 0.000024686 0.000002220 2 6 0.000014054 0.000010128 0.000019136 3 6 0.000130419 -0.000005024 -0.000059616 4 6 -0.000036660 -0.000035348 0.000030753 5 1 -0.000004551 -0.000010870 0.000004082 6 1 0.000005861 0.000010066 0.000000921 7 1 -0.000021668 0.000016447 0.000016592 8 1 0.000008612 0.000009298 0.000010580 9 6 -0.000044478 -0.000025248 0.000057355 10 1 0.000019982 0.000010619 -0.000022803 11 1 0.000028650 -0.000000626 0.000011420 12 6 0.000019783 0.000042754 0.000018543 13 1 -0.000012101 -0.000001388 -0.000014071 14 1 -0.000009421 -0.000017814 -0.000002740 15 6 0.000071182 -0.000080038 -0.000061367 16 6 0.000048679 -0.000213000 -0.000243801 17 8 -0.000085551 0.000247895 -0.000038381 18 8 -0.000024319 -0.000040960 -0.000052974 19 8 -0.000061732 0.000064962 0.000026477 20 6 -0.000060091 -0.000053035 0.000068868 21 1 0.000057687 0.000014573 -0.000005327 22 6 -0.000043611 0.000046710 0.000237056 23 1 0.000006205 -0.000014786 -0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247895 RMS 0.000068100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252123 RMS 0.000032815 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 18 19 DE= -2.55D-06 DEPred=-3.37D-06 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 6.3067D-01 6.7742D-02 Trust test= 7.57D-01 RLast= 2.26D-02 DXMaxT set to 3.75D-01 ITU= 1 1 0 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00383 0.00494 0.00598 0.01044 0.01185 Eigenvalues --- 0.01413 0.01777 0.02064 0.02618 0.03204 Eigenvalues --- 0.03638 0.03752 0.04373 0.04567 0.04743 Eigenvalues --- 0.04828 0.04917 0.05105 0.05129 0.05538 Eigenvalues --- 0.05794 0.06487 0.07608 0.07825 0.07842 Eigenvalues --- 0.08271 0.08391 0.08749 0.09621 0.10148 Eigenvalues --- 0.12009 0.15271 0.15809 0.15979 0.18158 Eigenvalues --- 0.18688 0.20291 0.21317 0.22276 0.24170 Eigenvalues --- 0.24489 0.24847 0.26278 0.26765 0.26890 Eigenvalues --- 0.27591 0.29101 0.29507 0.30974 0.34623 Eigenvalues --- 0.36718 0.37191 0.37215 0.37228 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37285 0.37410 Eigenvalues --- 0.42632 0.81685 0.96970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-3.63335551D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83746 0.14135 0.01801 0.00318 Iteration 1 RMS(Cart)= 0.00044642 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85903 0.00001 -0.00001 0.00012 0.00011 2.85914 R2 2.53086 -0.00002 -0.00002 0.00005 0.00003 2.53089 R3 2.05263 0.00001 0.00000 0.00003 0.00003 2.05266 R4 2.06486 0.00000 0.00000 -0.00002 -0.00002 2.06484 R5 2.93928 0.00001 -0.00006 0.00010 0.00004 2.93932 R6 2.94713 0.00001 0.00001 -0.00005 -0.00003 2.94710 R7 2.85894 0.00002 -0.00005 0.00015 0.00010 2.85905 R8 2.06479 0.00002 -0.00001 0.00008 0.00006 2.06485 R9 2.93909 0.00004 -0.00001 0.00016 0.00015 2.93925 R10 2.94751 -0.00003 0.00026 -0.00056 -0.00030 2.94721 R11 2.05267 0.00000 0.00001 -0.00002 -0.00001 2.05266 R12 2.07252 0.00001 0.00000 0.00002 0.00002 2.07254 R13 2.06779 -0.00001 0.00000 -0.00003 -0.00003 2.06776 R14 2.94209 -0.00001 0.00001 -0.00011 -0.00010 2.94199 R15 2.07263 -0.00002 0.00000 -0.00006 -0.00006 2.07257 R16 2.06769 0.00002 0.00001 0.00002 0.00003 2.06772 R17 2.62663 0.00008 0.00025 0.00018 0.00043 2.62706 R18 2.26323 -0.00008 -0.00009 -0.00010 -0.00018 2.26305 R19 2.87394 0.00008 0.00012 0.00021 0.00033 2.87426 R20 2.62796 -0.00022 -0.00030 -0.00071 -0.00101 2.62695 R21 2.26301 0.00000 0.00001 0.00007 0.00008 2.26309 R22 2.87315 0.00025 0.00024 0.00085 0.00108 2.87423 R23 2.07073 0.00005 0.00002 0.00013 0.00015 2.07087 R24 2.90878 -0.00001 -0.00007 0.00014 0.00007 2.90885 R25 2.07091 0.00000 -0.00002 0.00000 -0.00002 2.07089 A1 1.99855 0.00000 0.00001 -0.00004 -0.00003 1.99852 A2 2.11895 0.00000 0.00000 -0.00002 -0.00001 2.11894 A3 2.16568 0.00000 -0.00001 0.00006 0.00004 2.16572 A4 1.96614 0.00000 -0.00008 0.00022 0.00014 1.96628 A5 1.88717 0.00000 0.00001 -0.00012 -0.00012 1.88706 A6 1.88964 0.00000 0.00003 -0.00021 -0.00018 1.88946 A7 1.94626 0.00000 0.00003 -0.00014 -0.00012 1.94614 A8 1.91423 0.00000 0.00002 -0.00004 -0.00002 1.91421 A9 1.85628 0.00001 -0.00001 0.00030 0.00029 1.85657 A10 1.96637 -0.00001 0.00010 -0.00026 -0.00016 1.96621 A11 1.88698 -0.00002 -0.00001 -0.00010 -0.00010 1.88688 A12 1.88955 0.00000 0.00003 0.00000 0.00004 1.88959 A13 1.94634 0.00000 0.00005 -0.00024 -0.00019 1.94615 A14 1.91396 0.00000 -0.00016 0.00046 0.00030 1.91426 A15 1.85651 0.00002 -0.00003 0.00016 0.00014 1.85665 A16 1.99852 0.00000 -0.00001 -0.00001 -0.00002 1.99850 A17 2.16563 0.00001 -0.00007 0.00019 0.00013 2.16575 A18 2.11903 -0.00001 0.00008 -0.00018 -0.00010 2.11893 A19 1.91154 -0.00001 0.00001 -0.00025 -0.00025 1.91130 A20 1.90247 0.00002 -0.00002 0.00032 0.00030 1.90276 A21 1.91088 -0.00001 0.00002 -0.00006 -0.00004 1.91084 A22 1.86679 0.00000 -0.00001 0.00004 0.00003 1.86682 A23 1.93674 0.00001 0.00006 -0.00013 -0.00007 1.93667 A24 1.93469 0.00000 -0.00006 0.00009 0.00003 1.93472 A25 1.91083 0.00000 -0.00003 0.00008 0.00004 1.91087 A26 1.91111 0.00000 -0.00003 0.00011 0.00008 1.91119 A27 1.90314 -0.00001 0.00009 -0.00040 -0.00031 1.90283 A28 1.93660 0.00000 -0.00004 0.00010 0.00006 1.93666 A29 1.93469 0.00001 0.00003 0.00001 0.00004 1.93472 A30 1.86675 0.00000 -0.00002 0.00010 0.00008 1.86683 A31 2.12131 -0.00002 0.00003 -0.00011 -0.00008 2.12123 A32 1.91687 0.00004 -0.00005 0.00012 0.00006 1.91693 A33 2.24500 -0.00002 0.00002 -0.00001 0.00002 2.24501 A34 2.12135 -0.00009 -0.00008 -0.00007 -0.00015 2.12120 A35 1.91676 0.00004 0.00004 0.00013 0.00017 1.91692 A36 2.24507 0.00005 0.00004 -0.00005 -0.00002 2.24506 A37 1.94517 -0.00001 0.00001 0.00003 0.00004 1.94520 A38 1.96236 0.00004 0.00010 -0.00007 0.00003 1.96239 A39 1.90692 0.00000 0.00003 0.00030 0.00033 1.90725 A40 1.91587 0.00000 0.00006 -0.00008 -0.00002 1.91585 A41 1.88398 0.00000 -0.00002 -0.00008 -0.00010 1.88388 A42 1.82277 -0.00003 -0.00001 -0.00010 -0.00011 1.82266 A43 1.97164 0.00000 -0.00017 0.00001 -0.00016 1.97148 A44 1.96210 0.00004 0.00004 0.00028 0.00032 1.96242 A45 1.91588 0.00000 -0.00009 0.00012 0.00003 1.91591 A46 1.90702 -0.00001 -0.00017 0.00020 0.00003 1.90705 A47 1.82294 -0.00004 -0.00001 -0.00019 -0.00020 1.82275 A48 1.88394 0.00001 0.00009 -0.00015 -0.00005 1.88389 A49 1.97164 0.00000 0.00016 -0.00029 -0.00013 1.97151 D1 -3.11785 0.00000 0.00000 -0.00025 -0.00025 -3.11811 D2 1.00650 0.00001 0.00001 -0.00013 -0.00012 1.00639 D3 -0.99787 0.00000 0.00000 -0.00031 -0.00031 -0.99818 D4 0.02596 0.00000 -0.00010 0.00000 -0.00010 0.02586 D5 -2.13287 0.00001 -0.00008 0.00012 0.00004 -2.13283 D6 2.14594 0.00000 -0.00010 -0.00006 -0.00016 2.14579 D7 -0.00035 0.00001 0.00003 0.00034 0.00036 0.00002 D8 -3.13909 0.00000 -0.00005 -0.00007 -0.00013 -3.13921 D9 3.13895 0.00001 0.00012 0.00008 0.00021 3.13916 D10 0.00021 0.00000 0.00004 -0.00033 -0.00029 -0.00007 D11 -0.95298 -0.00001 -0.00002 -0.00029 -0.00031 -0.95329 D12 -3.07975 0.00000 0.00007 -0.00054 -0.00046 -3.08022 D13 1.16641 0.00000 0.00006 -0.00049 -0.00043 1.16598 D14 -3.12375 0.00000 0.00006 -0.00039 -0.00032 -3.12408 D15 1.03266 0.00000 0.00015 -0.00063 -0.00048 1.03218 D16 -1.00436 0.00000 0.00014 -0.00059 -0.00045 -1.00481 D17 1.07323 -0.00001 0.00002 -0.00044 -0.00042 1.07281 D18 -1.05354 0.00000 0.00011 -0.00069 -0.00057 -1.05412 D19 -3.09057 0.00000 0.00010 -0.00064 -0.00054 -3.09111 D20 -1.07215 0.00002 -0.00015 0.00043 0.00028 -1.07187 D21 3.11971 0.00000 -0.00020 0.00037 0.00017 3.11988 D22 0.94872 0.00000 -0.00005 0.00021 0.00016 0.94888 D23 1.07953 0.00002 -0.00021 0.00054 0.00033 1.07986 D24 -1.01179 0.00000 -0.00027 0.00049 0.00022 -1.01157 D25 3.10041 0.00000 -0.00012 0.00032 0.00020 3.10061 D26 -3.09671 0.00002 -0.00017 0.00052 0.00035 -3.09635 D27 1.09516 0.00000 -0.00023 0.00047 0.00024 1.09540 D28 -1.07583 0.00000 -0.00008 0.00030 0.00023 -1.07560 D29 3.11791 0.00000 -0.00013 0.00025 0.00012 3.11803 D30 -0.02645 0.00001 -0.00006 0.00065 0.00060 -0.02585 D31 -1.00632 -0.00001 0.00000 -0.00030 -0.00031 -1.00663 D32 2.13250 -0.00001 0.00007 0.00010 0.00017 2.13267 D33 0.99818 0.00000 -0.00002 -0.00016 -0.00018 0.99800 D34 -2.14618 0.00001 0.00006 0.00024 0.00030 -2.14588 D35 3.08144 0.00001 0.00009 -0.00046 -0.00037 3.08107 D36 -1.16482 0.00001 0.00007 -0.00037 -0.00030 -1.16512 D37 0.95418 0.00001 -0.00001 -0.00009 -0.00010 0.95408 D38 -1.03077 -0.00001 0.00024 -0.00102 -0.00077 -1.03154 D39 1.00616 -0.00001 0.00023 -0.00093 -0.00070 1.00546 D40 3.12517 -0.00001 0.00015 -0.00065 -0.00050 3.12466 D41 1.05530 0.00000 0.00007 -0.00049 -0.00043 1.05487 D42 3.09223 0.00000 0.00005 -0.00041 -0.00036 3.09187 D43 -1.07195 0.00000 -0.00003 -0.00013 -0.00016 -1.07211 D44 1.07251 -0.00002 -0.00007 0.00004 -0.00003 1.07247 D45 -0.94844 0.00000 -0.00003 0.00003 0.00000 -0.94844 D46 -3.11951 0.00000 -0.00005 0.00017 0.00013 -3.11939 D47 -1.07924 -0.00002 -0.00012 0.00007 -0.00005 -1.07929 D48 -3.10019 0.00000 -0.00007 0.00006 -0.00001 -3.10020 D49 1.01193 0.00000 -0.00009 0.00020 0.00011 1.01204 D50 3.09691 -0.00003 -0.00008 0.00001 -0.00007 3.09684 D51 1.07596 -0.00001 -0.00003 0.00000 -0.00003 1.07593 D52 -1.09510 0.00000 -0.00005 0.00015 0.00009 -1.09501 D53 -0.00082 -0.00001 0.00002 0.00031 0.00033 -0.00049 D54 2.11057 -0.00001 -0.00006 0.00056 0.00050 2.11107 D55 -2.10107 0.00000 -0.00008 0.00075 0.00067 -2.10040 D56 -2.11288 0.00001 -0.00004 0.00075 0.00071 -2.11217 D57 -0.00149 0.00000 -0.00012 0.00100 0.00088 -0.00061 D58 2.07005 0.00002 -0.00015 0.00119 0.00105 2.07110 D59 2.09862 0.00001 -0.00003 0.00073 0.00070 2.09932 D60 -2.07317 0.00000 -0.00011 0.00098 0.00087 -2.07230 D61 -0.00163 0.00001 -0.00014 0.00117 0.00103 -0.00060 D62 3.11572 -0.00001 -0.00021 -0.00194 -0.00215 3.11356 D63 -0.02239 0.00000 -0.00070 -0.00079 -0.00149 -0.02388 D64 2.08929 -0.00001 0.00040 0.00063 0.00103 2.09032 D65 -2.08931 0.00001 0.00049 0.00090 0.00139 -2.08792 D66 0.01306 0.00000 0.00028 0.00082 0.00110 0.01416 D67 -1.04850 0.00001 -0.00014 0.00189 0.00175 -1.04675 D68 1.05608 0.00003 -0.00005 0.00216 0.00211 1.05819 D69 -3.12474 0.00001 -0.00026 0.00208 0.00183 -3.12291 D70 -3.11541 0.00000 0.00098 0.00019 0.00117 -3.11424 D71 0.02236 0.00000 0.00084 0.00040 0.00124 0.02360 D72 -2.08919 0.00000 -0.00053 -0.00004 -0.00056 -2.08975 D73 -0.01297 0.00000 -0.00062 0.00014 -0.00048 -0.01345 D74 2.08948 -0.00001 -0.00040 -0.00036 -0.00076 2.08872 D75 1.04824 0.00000 -0.00068 0.00019 -0.00049 1.04775 D76 3.12446 0.00000 -0.00078 0.00036 -0.00041 3.12405 D77 -1.05628 -0.00002 -0.00056 -0.00013 -0.00069 -1.05697 D78 -0.00025 0.00000 0.00004 -0.00010 -0.00005 -0.00030 D79 -2.10755 -0.00002 0.00005 -0.00038 -0.00033 -2.10788 D80 2.13283 -0.00001 -0.00013 0.00005 -0.00008 2.13274 D81 2.10725 0.00002 0.00019 -0.00028 -0.00009 2.10716 D82 -0.00005 0.00000 0.00019 -0.00056 -0.00036 -0.00041 D83 -2.04286 0.00001 0.00001 -0.00013 -0.00012 -2.04297 D84 -2.13319 0.00001 0.00008 -0.00043 -0.00035 -2.13354 D85 2.04270 -0.00002 0.00008 -0.00071 -0.00063 2.04207 D86 -0.00011 0.00000 -0.00010 -0.00028 -0.00038 -0.00049 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003286 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-4.804439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910774 0.552287 -0.597859 2 6 0 -0.494554 0.451615 -0.075051 3 6 0 -1.306889 2.874622 -0.522464 4 6 0 -2.330106 1.803093 -0.828807 5 1 0 -2.517945 -0.333358 -0.761726 6 1 0 -3.318462 2.054581 -1.202687 7 1 0 -1.671773 3.880547 -0.743609 8 1 0 -0.175702 -0.581864 0.080449 9 6 0 -0.891502 2.733981 0.969812 10 1 0 -0.103659 3.461159 1.200798 11 1 0 -1.748949 2.980280 1.603391 12 6 0 -0.403641 1.280127 1.238201 13 1 0 0.630338 1.274438 1.603893 14 1 0 -1.016595 0.799208 2.006483 15 6 0 0.423449 0.477210 -2.465211 16 6 0 -0.295102 2.623243 -2.861189 17 8 0 0.001615 1.388455 -3.426611 18 8 0 -0.702294 3.533953 -3.523750 19 8 0 0.698778 -0.652637 -2.751170 20 6 0 0.454884 1.145604 -1.099309 21 1 0 1.484171 1.101821 -0.725732 22 6 0 -0.026921 2.583288 -1.364575 23 1 0 0.734604 3.338013 -1.137858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512992 0.000000 3 C 2.400750 2.594424 0.000000 4 C 1.339288 2.400812 1.512942 0.000000 5 H 1.086220 2.276360 3.437301 2.145742 0.000000 6 H 2.145761 3.437372 2.276312 1.086223 2.556859 7 H 3.340012 3.686515 1.092671 2.180935 4.298061 8 H 2.181026 1.092668 3.686514 3.340093 2.501422 9 C 2.873378 2.541359 1.555382 2.484183 3.879705 10 H 3.868123 3.292104 2.182068 3.438830 4.906999 11 H 3.281286 3.284026 2.173900 2.763892 4.143106 12 C 2.484415 1.555419 2.541301 2.873549 3.327660 13 H 3.438963 2.182034 3.291631 3.868040 4.253569 14 H 2.764620 2.173967 3.284385 3.282067 3.346601 15 C 2.990190 2.560517 3.537785 3.466677 3.494378 16 C 3.467263 3.538123 2.560574 2.990729 4.253264 17 O 3.515430 3.515225 3.514960 3.515314 4.051473 18 O 4.348747 4.630064 3.131768 3.592822 5.087382 19 O 3.591428 3.131298 4.629405 4.347440 3.795673 20 C 2.489943 1.559538 2.534975 2.874306 3.337514 21 H 3.441510 2.182087 3.312727 3.879577 4.251818 22 C 2.874322 2.534874 1.559598 2.490063 3.882712 23 H 3.879420 3.312353 2.182003 3.441503 4.919300 6 7 8 9 10 6 H 0.000000 7 H 2.501298 0.000000 8 H 4.298165 4.778118 0.000000 9 C 3.327382 2.204370 3.506874 0.000000 10 H 4.253253 2.532901 4.195999 1.096741 0.000000 11 H 3.345797 2.514925 4.181307 1.094213 1.760769 12 C 3.879935 3.506838 2.204395 1.556834 2.201883 13 H 4.906989 4.195508 2.533069 2.201890 2.341578 14 H 4.144071 4.181736 2.514770 2.198563 2.927211 15 C 4.252524 4.351617 2.821525 4.315263 4.756198 16 C 3.494955 2.821379 4.352034 3.878727 4.151927 17 O 4.051231 4.026071 4.026545 4.683656 5.071499 18 O 3.797395 2.964659 5.496135 4.568135 4.762879 19 O 5.085769 5.495414 2.964421 5.276730 5.760667 20 C 3.882662 3.482686 2.184860 2.935465 3.311232 21 H 4.919402 4.204952 2.497979 3.344045 3.434996 22 C 3.337661 2.184953 3.482588 2.493907 2.712505 23 H 4.251911 2.498085 4.204565 2.729716 2.487401 11 12 13 14 15 11 H 0.000000 12 C 2.198577 0.000000 13 H 2.927611 1.096757 0.000000 14 H 2.335787 1.094191 1.760770 0.000000 15 C 5.247685 3.878661 4.151624 4.708870 0.000000 16 C 4.708887 4.315175 4.755278 5.248036 2.297514 17 O 5.558714 4.683635 5.070923 5.558999 1.390180 18 O 5.262093 5.276846 5.759691 6.177467 3.425125 19 O 6.176703 4.567930 4.762864 5.261713 1.197554 20 C 3.940495 2.493815 2.711952 3.454155 1.520995 21 H 4.405279 2.729955 2.487163 3.716235 2.130976 22 C 3.454245 2.935062 3.310118 3.940359 2.418635 23 H 3.716243 3.343076 3.433135 4.404442 3.169050 16 17 18 19 20 16 C 0.000000 17 O 1.390123 0.000000 18 O 1.197575 2.260108 0.000000 19 O 3.425098 2.260158 4.481900 0.000000 20 C 2.418701 2.383435 3.594605 2.453936 0.000000 21 H 3.168709 3.094330 4.304045 2.792376 1.095860 22 C 1.520977 2.383366 2.453963 3.594510 1.539297 23 H 2.130976 3.094582 2.792051 4.304573 2.210517 21 22 23 21 H 0.000000 22 C 2.210489 0.000000 23 H 2.394213 1.095869 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 -0.967162 0.670200 1.470126 2 6 0 -1.061518 1.297157 0.096384 3 6 0 -1.061008 -1.297266 0.097583 4 6 0 -0.966911 -0.669088 1.470730 5 1 0 -0.907894 1.279387 2.367485 6 1 0 -0.907352 -1.277472 2.368617 7 1 0 -1.034698 -2.389093 0.131527 8 1 0 -1.035698 2.389024 0.129297 9 6 0 -2.359963 -0.779081 -0.583162 10 1 0 -2.419685 -1.172184 -1.605289 11 1 0 -3.226688 -1.168238 -0.040348 12 6 0 -2.360080 0.777753 -0.584268 13 1 0 -2.419242 1.169393 -1.607006 14 1 0 -3.227167 1.167548 -0.042536 15 6 0 1.479638 1.148871 -0.180717 16 6 0 1.480071 -1.148643 -0.180564 17 8 0 2.205672 0.000236 0.112733 18 8 0 1.924477 -2.240753 0.029163 19 8 0 1.923349 2.241147 0.029492 20 6 0 0.127221 0.769497 -0.764216 21 1 0 0.062338 1.196612 -1.771326 22 6 0 0.127381 -0.769800 -0.763727 23 1 0 0.062091 -1.197601 -1.770531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841357 0.8931357 0.6622313 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1624756773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000031 -0.000205 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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(RB3LYP) = -612.758290155 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0091 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 -0.000013125 0.000020747 0.000022524 2 6 0.000011923 0.000016649 -0.000012814 3 6 0.000021630 -0.000002502 -0.000007925 4 6 0.000009169 -0.000039447 -0.000001889 5 1 -0.000001239 -0.000001643 0.000006449 6 1 -0.000003426 -0.000001757 0.000007677 7 1 0.000004787 0.000001949 0.000001384 8 1 -0.000007835 -0.000002422 0.000003251 9 6 0.000013430 -0.000007947 0.000011467 10 1 0.000012765 0.000009964 -0.000007310 11 1 0.000012677 0.000005501 -0.000004751 12 6 0.000004646 0.000009815 -0.000006780 13 1 0.000005378 -0.000001905 -0.000006323 14 1 0.000005194 -0.000004945 0.000004254 15 6 -0.000037122 0.000016342 0.000009725 16 6 0.000021295 0.000012092 -0.000004815 17 8 -0.000002703 -0.000027218 0.000002328 18 8 -0.000019951 -0.000004479 0.000005063 19 8 0.000011219 -0.000021949 -0.000016238 20 6 -0.000028606 -0.000020502 -0.000004052 21 1 0.000011698 0.000004945 -0.000005054 22 6 -0.000041843 0.000042937 0.000020677 23 1 0.000010038 -0.000004225 -0.000016847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042937 RMS 0.000015040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027898 RMS 0.000005859 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 18 19 20 DE= -3.91D-07 DEPred=-4.80D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 6.52D-03 DXMaxT set to 3.75D-01 ITU= 0 1 1 0 1 0 -1 -1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00384 0.00486 0.00603 0.01042 0.01182 Eigenvalues --- 0.01430 0.01838 0.02062 0.02672 0.03206 Eigenvalues --- 0.03673 0.03757 0.04396 0.04564 0.04755 Eigenvalues --- 0.04808 0.04924 0.05101 0.05129 0.05498 Eigenvalues --- 0.05710 0.06433 0.07653 0.07824 0.07842 Eigenvalues --- 0.08267 0.08378 0.08767 0.09647 0.10157 Eigenvalues --- 0.12025 0.15399 0.15893 0.15985 0.17952 Eigenvalues --- 0.18866 0.19873 0.21259 0.22312 0.24067 Eigenvalues --- 0.24534 0.24815 0.26290 0.26422 0.26860 Eigenvalues --- 0.27475 0.29115 0.29450 0.31958 0.34790 Eigenvalues --- 0.36584 0.37179 0.37208 0.37227 0.37230 Eigenvalues --- 0.37230 0.37233 0.37250 0.37262 0.37410 Eigenvalues --- 0.42536 0.81740 0.97305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.38580913D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93992 0.05505 0.00908 0.00137 -0.00542 Iteration 1 RMS(Cart)= 0.00013882 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 -0.00001 -0.00002 -0.00003 -0.00005 2.85909 R2 2.53089 -0.00002 0.00000 -0.00006 -0.00006 2.53083 R3 2.05266 0.00000 0.00000 0.00001 0.00001 2.05267 R4 2.06484 0.00000 0.00000 0.00000 0.00000 2.06485 R5 2.93932 -0.00001 0.00001 -0.00003 -0.00002 2.93929 R6 2.94710 -0.00001 0.00001 -0.00002 -0.00001 2.94709 R7 2.85905 0.00002 0.00000 0.00009 0.00009 2.85913 R8 2.06485 0.00000 -0.00001 0.00001 0.00000 2.06485 R9 2.93925 0.00000 -0.00001 0.00004 0.00004 2.93928 R10 2.94721 -0.00003 0.00000 -0.00017 -0.00017 2.94704 R11 2.05266 0.00000 0.00000 0.00000 0.00000 2.05267 R12 2.07254 0.00001 0.00000 0.00002 0.00002 2.07256 R13 2.06776 -0.00001 0.00000 -0.00002 -0.00002 2.06774 R14 2.94199 0.00000 0.00001 -0.00002 0.00000 2.94199 R15 2.07257 0.00000 0.00001 -0.00002 -0.00001 2.07256 R16 2.06772 0.00001 0.00000 0.00002 0.00002 2.06774 R17 2.62706 -0.00001 -0.00002 -0.00004 -0.00006 2.62700 R18 2.26305 0.00003 0.00000 0.00003 0.00003 2.26308 R19 2.87426 0.00000 0.00000 -0.00003 -0.00002 2.87424 R20 2.62695 0.00002 0.00001 0.00002 0.00004 2.62699 R21 2.26309 0.00000 -0.00001 -0.00001 -0.00001 2.26308 R22 2.87423 -0.00001 -0.00003 0.00005 0.00002 2.87425 R23 2.07087 0.00001 -0.00001 0.00005 0.00003 2.07091 R24 2.90885 0.00001 0.00000 0.00006 0.00006 2.90891 R25 2.07089 0.00000 0.00001 0.00001 0.00002 2.07091 A1 1.99852 0.00000 0.00000 -0.00003 -0.00002 1.99850 A2 2.11894 0.00000 0.00000 0.00000 0.00001 2.11894 A3 2.16572 0.00000 -0.00001 0.00002 0.00002 2.16574 A4 1.96628 -0.00001 -0.00001 -0.00005 -0.00006 1.96622 A5 1.88706 0.00000 0.00001 -0.00006 -0.00005 1.88701 A6 1.88946 0.00000 0.00003 0.00004 0.00007 1.88953 A7 1.94614 0.00000 0.00001 -0.00002 -0.00001 1.94613 A8 1.91421 0.00000 0.00000 0.00006 0.00006 1.91427 A9 1.85657 0.00000 -0.00004 0.00004 0.00000 1.85657 A10 1.96621 0.00000 0.00001 0.00001 0.00001 1.96622 A11 1.88688 0.00000 -0.00001 0.00007 0.00006 1.88693 A12 1.88959 0.00000 0.00000 -0.00001 -0.00001 1.88958 A13 1.94615 0.00000 0.00001 -0.00004 -0.00002 1.94613 A14 1.91426 -0.00001 -0.00002 0.00002 0.00000 1.91426 A15 1.85665 0.00000 0.00001 -0.00004 -0.00004 1.85661 A16 1.99850 0.00000 0.00000 0.00002 0.00003 1.99852 A17 2.16575 0.00000 -0.00001 -0.00001 -0.00003 2.16573 A18 2.11893 0.00000 0.00001 -0.00001 0.00000 2.11893 A19 1.91130 0.00000 0.00003 -0.00007 -0.00003 1.91126 A20 1.90276 0.00000 -0.00004 -0.00001 -0.00005 1.90272 A21 1.91084 0.00000 0.00000 0.00000 0.00001 1.91085 A22 1.86682 0.00000 0.00000 0.00001 0.00001 1.86683 A23 1.93667 0.00001 0.00001 0.00002 0.00003 1.93670 A24 1.93472 0.00000 -0.00001 0.00004 0.00003 1.93475 A25 1.91087 0.00000 -0.00001 -0.00001 -0.00002 1.91085 A26 1.91119 0.00000 -0.00002 -0.00002 -0.00004 1.91115 A27 1.90283 -0.00001 0.00004 -0.00007 -0.00003 1.90280 A28 1.93666 0.00000 -0.00001 0.00003 0.00002 1.93668 A29 1.93472 0.00000 0.00000 0.00006 0.00006 1.93478 A30 1.86683 0.00000 -0.00001 0.00002 0.00001 1.86684 A31 2.12123 -0.00001 0.00000 -0.00003 -0.00002 2.12121 A32 1.91693 0.00000 -0.00001 0.00001 0.00000 1.91694 A33 2.24501 0.00001 0.00000 0.00002 0.00002 2.24504 A34 2.12120 0.00001 0.00000 0.00001 0.00001 2.12121 A35 1.91692 0.00000 0.00000 0.00001 0.00001 1.91693 A36 2.24506 -0.00001 0.00000 -0.00002 -0.00002 2.24504 A37 1.94520 0.00000 0.00001 0.00000 0.00001 1.94521 A38 1.96239 0.00000 0.00002 0.00005 0.00007 1.96247 A39 1.90725 0.00000 -0.00004 0.00005 0.00001 1.90726 A40 1.91585 0.00000 0.00000 0.00004 0.00004 1.91589 A41 1.88388 0.00000 0.00003 -0.00008 -0.00006 1.88382 A42 1.82266 0.00000 0.00000 0.00003 0.00003 1.82269 A43 1.97148 0.00000 -0.00001 -0.00009 -0.00010 1.97139 A44 1.96242 0.00001 0.00000 0.00006 0.00006 1.96248 A45 1.91591 -0.00001 0.00000 -0.00005 -0.00006 1.91585 A46 1.90705 0.00001 0.00001 0.00013 0.00014 1.90719 A47 1.82275 0.00000 0.00000 -0.00005 -0.00005 1.82270 A48 1.88389 -0.00001 -0.00001 -0.00003 -0.00004 1.88385 A49 1.97151 0.00000 0.00000 -0.00006 -0.00006 1.97146 D1 -3.11811 0.00000 0.00002 0.00011 0.00013 -3.11797 D2 1.00639 0.00000 0.00001 0.00022 0.00023 1.00661 D3 -0.99818 0.00000 0.00004 0.00018 0.00022 -0.99796 D4 0.02586 0.00000 0.00000 -0.00009 -0.00009 0.02577 D5 -2.13283 0.00000 -0.00001 0.00001 0.00000 -2.13283 D6 2.14579 0.00000 0.00002 -0.00002 0.00000 2.14578 D7 0.00002 0.00000 -0.00002 -0.00020 -0.00022 -0.00020 D8 -3.13921 0.00000 0.00001 -0.00012 -0.00011 -3.13933 D9 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D10 -0.00007 0.00000 0.00003 0.00009 0.00012 0.00005 D11 -0.95329 0.00000 0.00003 -0.00024 -0.00021 -0.95350 D12 -3.08022 -0.00001 0.00006 -0.00025 -0.00020 -3.08042 D13 1.16598 0.00000 0.00005 -0.00022 -0.00017 1.16581 D14 -3.12408 0.00000 0.00003 -0.00012 -0.00009 -3.12417 D15 1.03218 0.00000 0.00006 -0.00014 -0.00008 1.03210 D16 -1.00481 0.00000 0.00005 -0.00010 -0.00005 -1.00486 D17 1.07281 0.00000 0.00004 -0.00020 -0.00016 1.07265 D18 -1.05412 0.00000 0.00007 -0.00022 -0.00015 -1.05427 D19 -3.09111 0.00000 0.00006 -0.00019 -0.00012 -3.09123 D20 -1.07187 0.00000 -0.00006 -0.00010 -0.00016 -1.07204 D21 3.11988 0.00000 -0.00008 -0.00006 -0.00014 3.11974 D22 0.94888 0.00000 -0.00005 -0.00001 -0.00006 0.94882 D23 1.07986 0.00000 -0.00006 -0.00010 -0.00016 1.07971 D24 -1.01157 0.00000 -0.00008 -0.00006 -0.00014 -1.01170 D25 3.10061 0.00000 -0.00004 -0.00001 -0.00005 3.10057 D26 -3.09635 -0.00001 -0.00007 -0.00007 -0.00014 -3.09649 D27 1.09540 0.00000 -0.00008 -0.00003 -0.00012 1.09529 D28 -1.07560 0.00000 -0.00005 0.00002 -0.00003 -1.07563 D29 3.11803 0.00000 -0.00001 0.00020 0.00019 3.11822 D30 -0.02585 0.00000 -0.00004 0.00013 0.00009 -0.02576 D31 -1.00663 0.00000 0.00000 0.00021 0.00021 -1.00642 D32 2.13267 0.00000 -0.00002 0.00013 0.00011 2.13278 D33 0.99800 0.00001 0.00001 0.00018 0.00019 0.99819 D34 -2.14588 0.00000 -0.00002 0.00011 0.00009 -2.14579 D35 3.08107 0.00000 0.00006 -0.00025 -0.00018 3.08089 D36 -1.16512 0.00000 0.00006 -0.00028 -0.00022 -1.16534 D37 0.95408 -0.00001 0.00003 -0.00023 -0.00020 0.95388 D38 -1.03154 0.00000 0.00007 -0.00022 -0.00014 -1.03168 D39 1.00546 0.00000 0.00007 -0.00025 -0.00018 1.00528 D40 3.12466 0.00000 0.00004 -0.00020 -0.00016 3.12450 D41 1.05487 0.00000 0.00006 -0.00024 -0.00018 1.05469 D42 3.09187 -0.00001 0.00005 -0.00027 -0.00022 3.09165 D43 -1.07211 -0.00001 0.00002 -0.00023 -0.00020 -1.07231 D44 1.07247 0.00000 -0.00002 -0.00007 -0.00009 1.07238 D45 -0.94844 0.00001 -0.00002 -0.00001 -0.00003 -0.94847 D46 -3.11939 0.00000 -0.00003 0.00001 -0.00001 -3.11940 D47 -1.07929 0.00000 -0.00001 -0.00008 -0.00009 -1.07938 D48 -3.10020 0.00000 -0.00002 -0.00002 -0.00003 -3.10023 D49 1.01204 0.00000 -0.00002 0.00000 -0.00002 1.01202 D50 3.09684 0.00000 -0.00002 -0.00002 -0.00005 3.09680 D51 1.07593 0.00000 -0.00003 0.00004 0.00002 1.07595 D52 -1.09501 0.00000 -0.00003 0.00006 0.00003 -1.09498 D53 -0.00049 0.00000 -0.00004 0.00023 0.00018 -0.00030 D54 2.11107 0.00000 -0.00008 0.00021 0.00014 2.11121 D55 -2.10040 0.00000 -0.00009 0.00029 0.00020 -2.10020 D56 -2.11217 0.00000 -0.00009 0.00030 0.00020 -2.11197 D57 -0.00061 0.00000 -0.00013 0.00028 0.00015 -0.00045 D58 2.07110 0.00000 -0.00014 0.00036 0.00022 2.07132 D59 2.09932 0.00000 -0.00009 0.00024 0.00015 2.09947 D60 -2.07230 0.00000 -0.00013 0.00023 0.00010 -2.07220 D61 -0.00060 0.00000 -0.00014 0.00031 0.00017 -0.00043 D62 3.11356 0.00001 0.00021 0.00010 0.00031 3.11387 D63 -0.02388 0.00000 0.00009 0.00001 0.00011 -0.02378 D64 2.09032 0.00000 -0.00009 0.00003 -0.00006 2.09027 D65 -2.08792 0.00001 -0.00011 0.00007 -0.00004 -2.08796 D66 0.01416 0.00000 -0.00010 -0.00006 -0.00016 0.01400 D67 -1.04675 -0.00001 -0.00021 -0.00006 -0.00028 -1.04703 D68 1.05819 0.00000 -0.00024 -0.00002 -0.00026 1.05793 D69 -3.12291 -0.00001 -0.00023 -0.00015 -0.00038 -3.12330 D70 -3.11424 0.00001 -0.00009 0.00024 0.00015 -3.11409 D71 0.02360 0.00000 -0.00004 0.00004 0.00000 0.02360 D72 -2.08975 0.00001 -0.00002 -0.00001 -0.00003 -2.08978 D73 -0.01345 0.00000 -0.00002 -0.00008 -0.00010 -0.01355 D74 2.08872 0.00000 -0.00003 -0.00019 -0.00021 2.08850 D75 1.04775 0.00000 0.00003 -0.00023 -0.00019 1.04755 D76 3.12405 -0.00001 0.00003 -0.00029 -0.00026 3.12379 D77 -1.05697 -0.00001 0.00003 -0.00040 -0.00037 -1.05735 D78 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D79 -2.10788 0.00000 0.00004 -0.00002 0.00003 -2.10785 D80 2.13274 0.00000 0.00005 0.00009 0.00014 2.13288 D81 2.10716 0.00000 0.00007 0.00009 0.00016 2.10733 D82 -0.00041 0.00000 0.00007 0.00008 0.00015 -0.00026 D83 -2.04297 0.00001 0.00008 0.00018 0.00027 -2.04271 D84 -2.13354 0.00000 0.00010 -0.00004 0.00006 -2.13348 D85 2.04207 0.00000 0.00010 -0.00005 0.00005 2.04212 D86 -0.00049 0.00000 0.00011 0.00005 0.00016 -0.00033 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.543299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5554 -DE/DX = 0.0 ! ! R6 R(2,20) 1.5595 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5129 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5554 -DE/DX = 0.0 ! ! R10 R(3,22) 1.5596 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5568 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0968 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3902 -DE/DX = 0.0 ! ! R18 R(15,19) 1.1976 -DE/DX = 0.0 ! ! R19 R(15,20) 1.521 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3901 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1976 -DE/DX = 0.0 ! ! R22 R(16,22) 1.521 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0959 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5393 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5069 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4061 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0868 -DE/DX = 0.0 ! ! A4 A(1,2,8) 112.6596 -DE/DX = 0.0 ! ! A5 A(1,2,12) 108.1204 -DE/DX = 0.0 ! ! A6 A(1,2,20) 108.2583 -DE/DX = 0.0 ! ! A7 A(8,2,12) 111.5059 -DE/DX = 0.0 ! ! A8 A(8,2,20) 109.6763 -DE/DX = 0.0 ! ! A9 A(12,2,20) 106.3736 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.6555 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.1101 -DE/DX = 0.0 ! ! A12 A(4,3,22) 108.2654 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.5063 -DE/DX = 0.0 ! ! A14 A(7,3,22) 109.6792 -DE/DX = 0.0 ! ! A15 A(9,3,22) 106.3781 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5056 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0886 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4057 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.5092 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.0203 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.4832 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9609 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9628 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8513 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.4849 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.5031 -DE/DX = 0.0 ! ! A27 A(2,12,14) 109.0243 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9624 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8515 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9614 -DE/DX = 0.0 ! ! A31 A(17,15,19) 121.5374 -DE/DX = 0.0 ! ! A32 A(17,15,20) 109.8323 -DE/DX = 0.0 ! ! A33 A(19,15,20) 128.6298 -DE/DX = 0.0 ! ! A34 A(17,16,18) 121.5357 -DE/DX = 0.0 ! ! A35 A(17,16,22) 109.8317 -DE/DX = 0.0 ! ! A36 A(18,16,22) 128.6322 -DE/DX = 0.0 ! ! A37 A(15,17,16) 111.4519 -DE/DX = 0.0 ! ! A38 A(2,20,15) 112.4369 -DE/DX = 0.0 ! ! A39 A(2,20,21) 109.2772 -DE/DX = 0.0 ! ! A40 A(2,20,22) 109.7702 -DE/DX = 0.0 ! ! A41 A(15,20,21) 107.9383 -DE/DX = 0.0 ! ! A42 A(15,20,22) 104.4308 -DE/DX = 0.0 ! ! A43 A(21,20,22) 112.9577 -DE/DX = 0.0 ! ! A44 A(3,22,16) 112.4384 -DE/DX = 0.0 ! ! A45 A(3,22,20) 109.7735 -DE/DX = 0.0 ! ! A46 A(3,22,23) 109.266 -DE/DX = 0.0 ! ! A47 A(16,22,20) 104.4357 -DE/DX = 0.0 ! ! A48 A(16,22,23) 107.939 -DE/DX = 0.0 ! ! A49 A(20,22,23) 112.9593 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.6545 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.6617 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -57.1916 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.4817 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.2022 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 122.9445 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.8637 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.8606 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.004 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -54.6195 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -176.4835 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 66.8057 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -178.9965 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 59.1395 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -57.5713 -DE/DX = 0.0 ! ! D17 D(20,2,12,9) 61.4675 -DE/DX = 0.0 ! ! D18 D(20,2,12,13) -60.3965 -DE/DX = 0.0 ! ! D19 D(20,2,12,14) -177.1073 -DE/DX = 0.0 ! ! D20 D(1,2,20,15) -61.4138 -DE/DX = 0.0 ! ! D21 D(1,2,20,21) 178.7562 -DE/DX = 0.0 ! ! D22 D(1,2,20,22) 54.3669 -DE/DX = 0.0 ! ! D23 D(8,2,20,15) 61.8715 -DE/DX = 0.0 ! ! D24 D(8,2,20,21) -57.9586 -DE/DX = 0.0 ! ! D25 D(8,2,20,22) 177.6522 -DE/DX = 0.0 ! ! D26 D(12,2,20,15) -177.408 -DE/DX = 0.0 ! ! D27 D(12,2,20,21) 62.7619 -DE/DX = 0.0 ! ! D28 D(12,2,20,22) -61.6273 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 178.6501 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.4812 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.6756 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 122.1931 -DE/DX = 0.0 ! ! D33 D(22,3,4,1) 57.1813 -DE/DX = 0.0 ! ! D34 D(22,3,4,6) -122.9501 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 176.5323 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -66.7563 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 54.6649 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -59.1028 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 57.6086 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 179.0299 -DE/DX = 0.0 ! ! D41 D(22,3,9,10) 60.4398 -DE/DX = 0.0 ! ! D42 D(22,3,9,11) 177.1512 -DE/DX = 0.0 ! ! D43 D(22,3,9,12) -61.4275 -DE/DX = 0.0 ! ! D44 D(4,3,22,16) 61.4481 -DE/DX = 0.0 ! ! D45 D(4,3,22,20) -54.3416 -DE/DX = 0.0 ! ! D46 D(4,3,22,23) -178.7276 -DE/DX = 0.0 ! ! D47 D(7,3,22,16) -61.8386 -DE/DX = 0.0 ! ! D48 D(7,3,22,20) -177.6283 -DE/DX = 0.0 ! ! D49 D(7,3,22,23) 57.9857 -DE/DX = 0.0 ! ! D50 D(9,3,22,16) 177.4361 -DE/DX = 0.0 ! ! D51 D(9,3,22,20) 61.6464 -DE/DX = 0.0 ! ! D52 D(9,3,22,23) -62.7396 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.028 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 120.9557 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -120.3443 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -121.0184 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0347 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.6653 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 120.2821 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.7342 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0342 -DE/DX = 0.0 ! ! D62 D(19,15,17,16) 178.3941 -DE/DX = 0.0 ! ! D63 D(20,15,17,16) -1.3684 -DE/DX = 0.0 ! ! D64 D(17,15,20,2) 119.7667 -DE/DX = 0.0 ! ! D65 D(17,15,20,21) -119.6292 -DE/DX = 0.0 ! ! D66 D(17,15,20,22) 0.8112 -DE/DX = 0.0 ! ! D67 D(19,15,20,2) -59.9741 -DE/DX = 0.0 ! ! D68 D(19,15,20,21) 60.6299 -DE/DX = 0.0 ! ! D69 D(19,15,20,22) -178.9296 -DE/DX = 0.0 ! ! D70 D(18,16,17,15) -178.4328 -DE/DX = 0.0 ! ! D71 D(22,16,17,15) 1.3521 -DE/DX = 0.0 ! ! D72 D(17,16,22,3) -119.7338 -DE/DX = 0.0 ! ! D73 D(17,16,22,20) -0.7706 -DE/DX = 0.0 ! ! D74 D(17,16,22,23) 119.6746 -DE/DX = 0.0 ! ! D75 D(18,16,22,3) 60.0315 -DE/DX = 0.0 ! ! D76 D(18,16,22,20) 178.9947 -DE/DX = 0.0 ! ! D77 D(18,16,22,23) -60.5601 -DE/DX = 0.0 ! ! D78 D(2,20,22,3) -0.0174 -DE/DX = 0.0 ! ! D79 D(2,20,22,16) -120.7726 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) 122.1972 -DE/DX = 0.0 ! ! D81 D(15,20,22,3) 120.7316 -DE/DX = 0.0 ! ! D82 D(15,20,22,16) -0.0236 -DE/DX = 0.0 ! ! D83 D(15,20,22,23) -117.0538 -DE/DX = 0.0 ! ! D84 D(21,20,22,3) -122.2428 -DE/DX = 0.0 ! ! D85 D(21,20,22,16) 117.002 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.0282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910774 0.552287 -0.597859 2 6 0 -0.494554 0.451615 -0.075051 3 6 0 -1.306889 2.874622 -0.522464 4 6 0 -2.330106 1.803093 -0.828807 5 1 0 -2.517945 -0.333358 -0.761726 6 1 0 -3.318462 2.054581 -1.202687 7 1 0 -1.671773 3.880547 -0.743609 8 1 0 -0.175702 -0.581864 0.080449 9 6 0 -0.891502 2.733981 0.969812 10 1 0 -0.103659 3.461159 1.200798 11 1 0 -1.748949 2.980280 1.603391 12 6 0 -0.403641 1.280127 1.238201 13 1 0 0.630338 1.274438 1.603893 14 1 0 -1.016595 0.799208 2.006483 15 6 0 0.423449 0.477210 -2.465211 16 6 0 -0.295102 2.623243 -2.861189 17 8 0 0.001615 1.388455 -3.426611 18 8 0 -0.702294 3.533953 -3.523750 19 8 0 0.698778 -0.652637 -2.751170 20 6 0 0.454884 1.145604 -1.099309 21 1 0 1.484171 1.101821 -0.725732 22 6 0 -0.026921 2.583288 -1.364575 23 1 0 0.734604 3.338013 -1.137858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512992 0.000000 3 C 2.400750 2.594424 0.000000 4 C 1.339288 2.400812 1.512942 0.000000 5 H 1.086220 2.276360 3.437301 2.145742 0.000000 6 H 2.145761 3.437372 2.276312 1.086223 2.556859 7 H 3.340012 3.686515 1.092671 2.180935 4.298061 8 H 2.181026 1.092668 3.686514 3.340093 2.501422 9 C 2.873378 2.541359 1.555382 2.484183 3.879705 10 H 3.868123 3.292104 2.182068 3.438830 4.906999 11 H 3.281286 3.284026 2.173900 2.763892 4.143106 12 C 2.484415 1.555419 2.541301 2.873549 3.327660 13 H 3.438963 2.182034 3.291631 3.868040 4.253569 14 H 2.764620 2.173967 3.284385 3.282067 3.346601 15 C 2.990190 2.560517 3.537785 3.466677 3.494378 16 C 3.467263 3.538123 2.560574 2.990729 4.253264 17 O 3.515430 3.515225 3.514960 3.515314 4.051473 18 O 4.348747 4.630064 3.131768 3.592822 5.087382 19 O 3.591428 3.131298 4.629405 4.347440 3.795673 20 C 2.489943 1.559538 2.534975 2.874306 3.337514 21 H 3.441510 2.182087 3.312727 3.879577 4.251818 22 C 2.874322 2.534874 1.559598 2.490063 3.882712 23 H 3.879420 3.312353 2.182003 3.441503 4.919300 6 7 8 9 10 6 H 0.000000 7 H 2.501298 0.000000 8 H 4.298165 4.778118 0.000000 9 C 3.327382 2.204370 3.506874 0.000000 10 H 4.253253 2.532901 4.195999 1.096741 0.000000 11 H 3.345797 2.514925 4.181307 1.094213 1.760769 12 C 3.879935 3.506838 2.204395 1.556834 2.201883 13 H 4.906989 4.195508 2.533069 2.201890 2.341578 14 H 4.144071 4.181736 2.514770 2.198563 2.927211 15 C 4.252524 4.351617 2.821525 4.315263 4.756198 16 C 3.494955 2.821379 4.352034 3.878727 4.151927 17 O 4.051231 4.026071 4.026545 4.683656 5.071499 18 O 3.797395 2.964659 5.496135 4.568135 4.762879 19 O 5.085769 5.495414 2.964421 5.276730 5.760667 20 C 3.882662 3.482686 2.184860 2.935465 3.311232 21 H 4.919402 4.204952 2.497979 3.344045 3.434996 22 C 3.337661 2.184953 3.482588 2.493907 2.712505 23 H 4.251911 2.498085 4.204565 2.729716 2.487401 11 12 13 14 15 11 H 0.000000 12 C 2.198577 0.000000 13 H 2.927611 1.096757 0.000000 14 H 2.335787 1.094191 1.760770 0.000000 15 C 5.247685 3.878661 4.151624 4.708870 0.000000 16 C 4.708887 4.315175 4.755278 5.248036 2.297514 17 O 5.558714 4.683635 5.070923 5.558999 1.390180 18 O 5.262093 5.276846 5.759691 6.177467 3.425125 19 O 6.176703 4.567930 4.762864 5.261713 1.197554 20 C 3.940495 2.493815 2.711952 3.454155 1.520995 21 H 4.405279 2.729955 2.487163 3.716235 2.130976 22 C 3.454245 2.935062 3.310118 3.940359 2.418635 23 H 3.716243 3.343076 3.433135 4.404442 3.169050 16 17 18 19 20 16 C 0.000000 17 O 1.390123 0.000000 18 O 1.197575 2.260108 0.000000 19 O 3.425098 2.260158 4.481900 0.000000 20 C 2.418701 2.383435 3.594605 2.453936 0.000000 21 H 3.168709 3.094330 4.304045 2.792376 1.095860 22 C 1.520977 2.383366 2.453963 3.594510 1.539297 23 H 2.130976 3.094582 2.792051 4.304573 2.210517 21 22 23 21 H 0.000000 22 C 2.210489 0.000000 23 H 2.394213 1.095869 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 -0.967162 0.670200 1.470126 2 6 0 -1.061518 1.297157 0.096384 3 6 0 -1.061008 -1.297266 0.097583 4 6 0 -0.966911 -0.669088 1.470730 5 1 0 -0.907894 1.279387 2.367485 6 1 0 -0.907352 -1.277472 2.368617 7 1 0 -1.034698 -2.389093 0.131527 8 1 0 -1.035698 2.389024 0.129297 9 6 0 -2.359963 -0.779081 -0.583162 10 1 0 -2.419685 -1.172184 -1.605289 11 1 0 -3.226688 -1.168238 -0.040348 12 6 0 -2.360080 0.777753 -0.584268 13 1 0 -2.419242 1.169393 -1.607006 14 1 0 -3.227167 1.167548 -0.042536 15 6 0 1.479638 1.148871 -0.180717 16 6 0 1.480071 -1.148643 -0.180564 17 8 0 2.205672 0.000236 0.112733 18 8 0 1.924477 -2.240753 0.029163 19 8 0 1.923349 2.241147 0.029492 20 6 0 0.127221 0.769497 -0.764216 21 1 0 0.062338 1.196612 -1.771326 22 6 0 0.127381 -0.769800 -0.763727 23 1 0 0.062091 -1.197601 -1.770531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841357 0.8931357 0.6622313 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21864 -19.15854 -19.15852 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21957 -10.21955 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20025 -10.19940 -1.13693 -1.07134 Alpha occ. eigenvalues -- -1.03268 -0.89523 -0.79560 -0.78217 -0.76074 Alpha occ. eigenvalues -- -0.68877 -0.63585 -0.63417 -0.61010 -0.57177 Alpha occ. eigenvalues -- -0.54236 -0.51461 -0.50370 -0.48149 -0.46736 Alpha occ. eigenvalues -- -0.46285 -0.43887 -0.43653 -0.43349 -0.42071 Alpha occ. eigenvalues -- -0.41073 -0.40694 -0.39653 -0.37625 -0.37395 Alpha occ. eigenvalues -- -0.34237 -0.33600 -0.32730 -0.31771 -0.30080 Alpha occ. eigenvalues -- -0.27500 -0.26687 Alpha virt. eigenvalues -- -0.02560 -0.00590 -0.00215 0.06354 0.09581 Alpha virt. eigenvalues -- 0.10799 0.12214 0.12780 0.14502 0.14985 Alpha virt. eigenvalues -- 0.15140 0.16193 0.16720 0.17643 0.18463 Alpha virt. eigenvalues -- 0.19496 0.20693 0.21199 0.22587 0.24757 Alpha virt. eigenvalues -- 0.26470 0.26920 0.31841 0.32123 0.34136 Alpha virt. eigenvalues -- 0.37676 0.40317 0.40976 0.43946 0.47277 Alpha virt. eigenvalues -- 0.49225 0.51613 0.54385 0.54929 0.55523 Alpha virt. eigenvalues -- 0.57420 0.59235 0.59725 0.60799 0.61592 Alpha virt. eigenvalues -- 0.61902 0.65360 0.65418 0.65685 0.67675 Alpha virt. eigenvalues -- 0.68375 0.71094 0.72635 0.72685 0.77112 Alpha virt. eigenvalues -- 0.78409 0.79636 0.81195 0.81531 0.83184 Alpha virt. eigenvalues -- 0.83270 0.83637 0.84134 0.85959 0.86016 Alpha virt. eigenvalues -- 0.86833 0.87099 0.90224 0.92204 0.93313 Alpha virt. eigenvalues -- 0.93733 0.95990 0.96661 0.98317 0.99698 Alpha virt. eigenvalues -- 1.00714 1.03833 1.05287 1.08855 1.09465 Alpha virt. eigenvalues -- 1.15513 1.18944 1.19135 1.22720 1.24558 Alpha virt. eigenvalues -- 1.26237 1.33442 1.33858 1.39562 1.40166 Alpha virt. eigenvalues -- 1.42818 1.50633 1.53338 1.54956 1.60566 Alpha virt. eigenvalues -- 1.63218 1.64022 1.67556 1.68946 1.70051 Alpha virt. eigenvalues -- 1.71025 1.71604 1.72593 1.74025 1.74532 Alpha virt. eigenvalues -- 1.76087 1.78009 1.79772 1.80188 1.82493 Alpha virt. eigenvalues -- 1.84844 1.86177 1.87318 1.90041 1.90878 Alpha virt. eigenvalues -- 1.93899 1.96296 1.98092 1.98460 1.98984 Alpha virt. eigenvalues -- 2.01819 2.02800 2.05564 2.08295 2.10851 Alpha virt. eigenvalues -- 2.12836 2.15295 2.22654 2.24258 2.24370 Alpha virt. eigenvalues -- 2.27135 2.27285 2.35813 2.37468 2.40719 Alpha virt. eigenvalues -- 2.42220 2.43186 2.43848 2.46559 2.49488 Alpha virt. eigenvalues -- 2.52525 2.55823 2.61069 2.61472 2.63913 Alpha virt. eigenvalues -- 2.64664 2.68873 2.70879 2.71004 2.73567 Alpha virt. eigenvalues -- 2.74904 2.81117 2.81363 2.85071 2.87275 Alpha virt. eigenvalues -- 2.93681 2.98163 3.00551 3.14365 3.22835 Alpha virt. eigenvalues -- 4.01589 4.08062 4.13591 4.20162 4.28858 Alpha virt. eigenvalues -- 4.37315 4.43851 4.43929 4.54880 4.59484 Alpha virt. eigenvalues -- 4.60475 4.88949 4.94499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953929 0.386743 -0.049132 0.660264 0.370516 -0.044421 2 C 0.386743 4.928599 -0.002073 -0.049124 -0.043105 0.005371 3 C -0.049132 -0.002073 4.928639 0.386723 0.005372 -0.043111 4 C 0.660264 -0.049124 0.386723 4.953953 -0.044425 0.370513 5 H 0.370516 -0.043105 0.005372 -0.044425 0.568224 -0.006346 6 H -0.044421 0.005371 -0.043111 0.370513 -0.006346 0.568233 7 H 0.006277 -0.000123 0.372725 -0.034676 -0.000120 -0.005466 8 H -0.034667 0.372718 -0.000123 0.006276 -0.005464 -0.000120 9 C -0.029239 -0.037317 0.370139 -0.037971 -0.000127 0.003147 10 H 0.000901 0.001060 -0.034416 0.004975 0.000017 -0.000160 11 H 0.001978 0.001287 -0.030743 -0.003732 -0.000011 0.000455 12 C -0.037957 0.370125 -0.037332 -0.029238 0.003147 -0.000127 13 H 0.004973 -0.034430 0.001053 0.000901 -0.000160 0.000017 14 H -0.003729 -0.030726 0.001294 0.001975 0.000453 -0.000011 15 C -0.000091 -0.026506 0.000978 0.001970 0.000830 -0.000019 16 C 0.001969 0.000981 -0.026475 -0.000101 -0.000019 0.000829 17 O -0.000177 0.000160 0.000154 -0.000170 -0.000021 -0.000021 18 O -0.000036 -0.000019 0.000948 -0.000993 0.000000 -0.000106 19 O -0.000995 0.000955 -0.000019 -0.000037 -0.000107 0.000000 20 C -0.035867 0.343013 -0.035832 -0.031770 0.003275 -0.000146 21 H 0.004606 -0.024779 0.001756 0.000955 -0.000161 0.000018 22 C -0.031777 -0.035855 0.343011 -0.035862 -0.000146 0.003275 23 H 0.000955 0.001754 -0.024794 0.004606 0.000018 -0.000161 7 8 9 10 11 12 1 C 0.006277 -0.034667 -0.029239 0.000901 0.001978 -0.037957 2 C -0.000123 0.372718 -0.037317 0.001060 0.001287 0.370125 3 C 0.372725 -0.000123 0.370139 -0.034416 -0.030743 -0.037332 4 C -0.034676 0.006276 -0.037971 0.004975 -0.003732 -0.029238 5 H -0.000120 -0.005464 -0.000127 0.000017 -0.000011 0.003147 6 H -0.005466 -0.000120 0.003147 -0.000160 0.000455 -0.000127 7 H 0.579106 -0.000001 -0.034552 -0.001830 -0.002217 0.004968 8 H -0.000001 0.579104 0.004967 -0.000141 -0.000124 -0.034553 9 C -0.034552 0.004967 5.075278 0.362644 0.371597 0.351039 10 H -0.001830 -0.000141 0.362644 0.597730 -0.035073 -0.032371 11 H -0.002217 -0.000124 0.371597 -0.035073 0.572875 -0.029846 12 C 0.004968 -0.034553 0.351039 -0.032371 -0.029846 5.075298 13 H -0.000141 -0.001825 -0.032370 -0.008283 0.004100 0.362650 14 H -0.000124 -0.002221 -0.029846 0.004097 -0.009701 0.371597 15 C -0.000063 -0.002828 -0.000037 -0.000015 0.000009 0.004052 16 C -0.002826 -0.000063 0.004049 0.000096 -0.000107 -0.000037 17 O 0.000126 0.000126 -0.000095 0.000001 0.000001 -0.000095 18 O 0.004520 0.000001 0.000058 0.000000 0.000000 -0.000004 19 O 0.000001 0.004521 -0.000004 0.000000 0.000000 0.000058 20 C 0.005751 -0.042517 -0.023832 0.001310 0.000344 -0.041355 21 H -0.000150 -0.002318 0.000269 -0.000437 0.000011 -0.005644 22 C -0.042523 0.005753 -0.041342 -0.005682 0.004847 -0.023834 23 H -0.002316 -0.000150 -0.005647 0.004895 0.000042 0.000270 13 14 15 16 17 18 1 C 0.004973 -0.003729 -0.000091 0.001969 -0.000177 -0.000036 2 C -0.034430 -0.030726 -0.026506 0.000981 0.000160 -0.000019 3 C 0.001053 0.001294 0.000978 -0.026475 0.000154 0.000948 4 C 0.000901 0.001975 0.001970 -0.000101 -0.000170 -0.000993 5 H -0.000160 0.000453 0.000830 -0.000019 -0.000021 0.000000 6 H 0.000017 -0.000011 -0.000019 0.000829 -0.000021 -0.000106 7 H -0.000141 -0.000124 -0.000063 -0.002826 0.000126 0.004520 8 H -0.001825 -0.002221 -0.002828 -0.000063 0.000126 0.000001 9 C -0.032370 -0.029846 -0.000037 0.004049 -0.000095 0.000058 10 H -0.008283 0.004097 -0.000015 0.000096 0.000001 0.000000 11 H 0.004100 -0.009701 0.000009 -0.000107 0.000001 0.000000 12 C 0.362650 0.371597 0.004052 -0.000037 -0.000095 -0.000004 13 H 0.597748 -0.035074 0.000097 -0.000015 0.000001 0.000000 14 H -0.035074 0.572855 -0.000107 0.000009 0.000001 0.000000 15 C 0.000097 -0.000107 4.354618 -0.018451 0.218476 -0.000100 16 C -0.000015 0.000009 -0.018451 4.354567 0.218484 0.607699 17 O 0.000001 0.000001 0.218476 0.218484 8.318671 -0.065092 18 O 0.000000 0.000000 -0.000100 0.607699 -0.065092 7.962265 19 O 0.000000 0.000000 0.607690 -0.000099 -0.065078 -0.000029 20 C -0.005684 0.004846 0.293295 -0.041761 -0.092898 0.003296 21 H 0.004896 0.000042 -0.026180 0.003358 0.001669 -0.000043 22 C 0.001312 0.000344 -0.041774 0.293307 -0.092892 -0.076024 23 H -0.000438 0.000011 0.003359 -0.026188 0.001671 -0.000818 19 20 21 22 23 1 C -0.000995 -0.035867 0.004606 -0.031777 0.000955 2 C 0.000955 0.343013 -0.024779 -0.035855 0.001754 3 C -0.000019 -0.035832 0.001756 0.343011 -0.024794 4 C -0.000037 -0.031770 0.000955 -0.035862 0.004606 5 H -0.000107 0.003275 -0.000161 -0.000146 0.000018 6 H 0.000000 -0.000146 0.000018 0.003275 -0.000161 7 H 0.000001 0.005751 -0.000150 -0.042523 -0.002316 8 H 0.004521 -0.042517 -0.002318 0.005753 -0.000150 9 C -0.000004 -0.023832 0.000269 -0.041342 -0.005647 10 H 0.000000 0.001310 -0.000437 -0.005682 0.004895 11 H 0.000000 0.000344 0.000011 0.004847 0.000042 12 C 0.000058 -0.041355 -0.005644 -0.023834 0.000270 13 H 0.000000 -0.005684 0.004896 0.001312 -0.000438 14 H 0.000000 0.004846 0.000042 0.000344 0.000011 15 C 0.607690 0.293295 -0.026180 -0.041774 0.003359 16 C -0.000099 -0.041761 0.003358 0.293307 -0.026188 17 O -0.065078 -0.092898 0.001669 -0.092892 0.001671 18 O -0.000029 0.003296 -0.000043 -0.076024 -0.000818 19 O 7.962232 -0.076038 -0.000819 0.003296 -0.000043 20 C -0.076038 5.434719 0.346892 0.243337 -0.027227 21 H -0.000819 0.346892 0.549546 -0.027228 -0.005467 22 C 0.003296 0.243337 -0.027228 5.434687 0.346902 23 H -0.000043 -0.027227 -0.005467 0.346902 0.549575 Mulliken charges: 1 1 C -0.125023 2 C -0.128708 3 C -0.128741 4 C -0.125010 5 H 0.148360 6 H 0.148357 7 H 0.153654 8 H 0.153650 9 C -0.270807 10 H 0.140683 11 H 0.154008 12 C -0.270811 13 H 0.140674 14 H 0.154013 15 C 0.630797 16 C 0.630794 17 O -0.443003 18 O -0.435520 19 O -0.435484 20 C -0.225151 21 H 0.179206 22 C -0.225130 23 H 0.179191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023337 2 C 0.024942 3 C 0.024913 4 C 0.023347 9 C 0.023884 12 C 0.023876 15 C 0.630797 16 C 0.630794 17 O -0.443003 18 O -0.435520 19 O -0.435484 20 C -0.045945 22 C -0.045939 Electronic spatial extent (au): = 1859.8317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8100 Y= -0.0004 Z= -1.4365 Tot= 5.0200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8089 YY= -82.7032 ZZ= -68.7946 XY= 0.0025 XZ= -2.1838 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7067 YY= -4.6010 ZZ= 9.3076 XY= 0.0025 XZ= -2.1838 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9198 YYY= -0.0026 ZZZ= 0.6250 XYY= -23.7306 XXY= 0.0151 XXZ= -5.4765 XZZ= 7.8048 YZZ= -0.0002 YYZ= 0.5129 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.7756 YYYY= -841.5845 ZZZZ= -330.8764 XXXY= 0.0318 XXXZ= -8.4107 YYYX= -0.0028 YYYZ= -0.0030 ZZZX= -1.3003 ZZZY= -0.0004 XXYY= -381.7426 XXZZ= -262.3480 YYZZ= -174.9667 XXYZ= -0.0073 YYXZ= -5.7991 ZZXY= 0.0011 N-N= 8.301624756773D+02 E-N=-3.087621798876D+03 KE= 6.072024131061D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Oct- 2013\0\\# opt b3lyp/6-31g(d) geom=connectivity\\endo\\0,1\C,-1.9107744 152,0.5522869659,-0.5978591746\C,-0.4945535863,0.4516145318,-0.0750510 589\C,-1.3068890812,2.8746222128,-0.5224639786\C,-2.3301062078,1.80309 33576,-0.8288068491\H,-2.5179445947,-0.3333578484,-0.7617263159\H,-3.3 184619616,2.0545810231,-1.2026870316\H,-1.6717727004,3.8805472615,-0.7 436089869\H,-0.1757021434,-0.5818639438,0.08044899\C,-0.8915017585,2.7 339810688,0.9698120944\H,-0.1036585235,3.461159462,1.2007980652\H,-1.7 489494735,2.9802799375,1.6033908271\C,-0.4036407531,1.28012711,1.23820 09588\H,0.6303380256,1.2744380634,1.6038931356\H,-1.0165953361,0.79920 8128,2.0064827889\C,0.4234486226,0.4772102321,-2.4652112041\C,-0.29510 23839,2.6232425962,-2.8611890216\O,0.001614904,1.3884551157,-3.4266109 969\O,-0.7022941002,3.5339534352,-3.5237503111\O,0.698778123,-0.652637 4956,-2.7511698172\C,0.4548837827,1.145604405,-1.099309273\H,1.4841705 354,1.1018205265,-0.7257318814\C,-0.0269206153,2.5832882534,-1.3645748 787\H,0.7346042914,3.3380129313,-1.1378584205\\Version=ES64L-G09RevD.0 1\State=1-A\HF=-612.7582902\RMSD=5.249e-09\RMSF=1.504e-05\Dipole=-0.01 81146,0.3522439,1.943253\Quadrupole=5.916704,-2.2673145,-3.6493895,3.2 964112,0.9372874,0.273085\PG=C01 [X(C10H10O3)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 1 hours 21 minutes 3.6 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 11:52:15 2013.