Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556232/Gau-28806.inp" -scrdir="/scratch/webmo-13362/556232/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28807. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ----------------- C10H12O4 isomer 3 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 9 B9 7 A8 6 D7 0 H 6 B10 1 A9 2 D8 0 C 5 B11 6 A10 1 D9 0 O 12 B12 5 A11 6 D10 0 C 4 B13 5 A12 6 D11 0 H 14 B14 4 A13 5 D12 0 H 14 B15 4 A14 5 D13 0 O 12 B16 5 A15 6 D14 0 H 5 B17 6 A16 1 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 2 A18 1 D17 0 H 2 B20 3 A19 4 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.50869 B2 1.33994 B3 1.50702 B4 1.53233 B5 1.54445 B6 1.53055 B7 1.21133 B8 1.37731 B9 0.97271 B10 1.11806 B11 1.51798 B12 1.36183 B13 1.53328 B14 1.11825 B15 1.1167 B16 1.21085 B17 1.11765 B18 1.11707 B19 1.10359 B20 1.10401 B21 1.53691 B22 1.11318 B23 1.1121 B24 1.11477 B25 1.11799 A1 123.9143 A2 124.44745 A3 112.70293 A4 110.74491 A5 115.87882 A6 123.46379 A7 111.79084 A8 81.31223 A9 106.4131 A10 117.19354 A11 108.8581 A12 101.06262 A13 110.79626 A14 113.68019 A15 126.5658 A16 109.99693 A17 112.11133 A18 118.79846 A19 119.02425 A20 108.86338 A21 112.30156 A22 111.99533 A23 110.81834 A24 106.4235 D1 1.00501 D2 -10.24109 D3 -18.32564 D4 177.3196 D5 -143.97992 D6 42.8629 D7 173.70381 D8 -69.31382 D9 63.87006 D10 -143.34862 D11 155.45117 D12 87.53452 D13 -150.04466 D14 37.058 D15 -176.76031 D16 -85.18697 D17 -179.96429 D18 179.96645 D19 110.04103 D20 -175.6704 D21 -53.80824 D22 64.73815 D23 -134.5588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 estimate D2E/DX2 ! ! R2 R(1,6) 1.5444 estimate D2E/DX2 ! ! R3 R(1,22) 1.5369 estimate D2E/DX2 ! ! R4 R(1,26) 1.118 estimate D2E/DX2 ! ! R5 R(2,3) 1.3399 estimate D2E/DX2 ! ! R6 R(2,21) 1.104 estimate D2E/DX2 ! ! R7 R(3,4) 1.507 estimate D2E/DX2 ! ! R8 R(3,20) 1.1036 estimate D2E/DX2 ! ! R9 R(4,5) 1.5323 estimate D2E/DX2 ! ! R10 R(4,14) 1.5333 estimate D2E/DX2 ! ! R11 R(4,19) 1.1171 estimate D2E/DX2 ! ! R12 R(5,6) 1.5392 estimate D2E/DX2 ! ! R13 R(5,12) 1.518 estimate D2E/DX2 ! ! R14 R(5,18) 1.1176 estimate D2E/DX2 ! ! R15 R(6,7) 1.5306 estimate D2E/DX2 ! ! R16 R(6,11) 1.1181 estimate D2E/DX2 ! ! R17 R(7,8) 1.2113 estimate D2E/DX2 ! ! R18 R(7,9) 1.3773 estimate D2E/DX2 ! ! R19 R(9,10) 0.9727 estimate D2E/DX2 ! ! R20 R(12,13) 1.3618 estimate D2E/DX2 ! ! R21 R(12,17) 1.2109 estimate D2E/DX2 ! ! R22 R(13,14) 1.4147 estimate D2E/DX2 ! ! R23 R(14,15) 1.1183 estimate D2E/DX2 ! ! R24 R(14,16) 1.1167 estimate D2E/DX2 ! ! R25 R(22,23) 1.1132 estimate D2E/DX2 ! ! R26 R(22,24) 1.1121 estimate D2E/DX2 ! ! R27 R(22,25) 1.1148 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.7449 estimate D2E/DX2 ! ! A2 A(2,1,22) 108.8634 estimate D2E/DX2 ! ! A3 A(2,1,26) 106.4235 estimate D2E/DX2 ! ! A4 A(6,1,22) 115.7697 estimate D2E/DX2 ! ! A5 A(6,1,26) 107.2387 estimate D2E/DX2 ! ! A6 A(22,1,26) 107.3332 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.9143 estimate D2E/DX2 ! ! A8 A(1,2,21) 117.0538 estimate D2E/DX2 ! ! A9 A(3,2,21) 119.0243 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.4475 estimate D2E/DX2 ! ! A11 A(2,3,20) 118.7985 estimate D2E/DX2 ! ! A12 A(4,3,20) 116.7474 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.7029 estimate D2E/DX2 ! ! A14 A(3,4,14) 111.0553 estimate D2E/DX2 ! ! A15 A(3,4,19) 107.9494 estimate D2E/DX2 ! ! A16 A(5,4,14) 101.0626 estimate D2E/DX2 ! ! A17 A(5,4,19) 112.1113 estimate D2E/DX2 ! ! A18 A(14,4,19) 111.9375 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.773 estimate D2E/DX2 ! ! A20 A(4,5,12) 103.2335 estimate D2E/DX2 ! ! A21 A(4,5,18) 108.2723 estimate D2E/DX2 ! ! A22 A(6,5,12) 117.1935 estimate D2E/DX2 ! ! A23 A(6,5,18) 109.9969 estimate D2E/DX2 ! ! A24 A(12,5,18) 104.6938 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.7041 estimate D2E/DX2 ! ! A26 A(1,6,7) 115.8788 estimate D2E/DX2 ! ! A27 A(1,6,11) 106.4131 estimate D2E/DX2 ! ! A28 A(5,6,7) 113.1672 estimate D2E/DX2 ! ! A29 A(5,6,11) 104.5511 estimate D2E/DX2 ! ! A30 A(7,6,11) 102.6485 estimate D2E/DX2 ! ! A31 A(6,7,8) 123.4638 estimate D2E/DX2 ! ! A32 A(6,7,9) 111.7908 estimate D2E/DX2 ! ! A33 A(8,7,9) 124.3615 estimate D2E/DX2 ! ! A34 A(7,9,10) 81.3122 estimate D2E/DX2 ! ! A35 A(5,12,13) 108.8581 estimate D2E/DX2 ! ! A36 A(5,12,17) 126.5658 estimate D2E/DX2 ! ! A37 A(13,12,17) 124.5748 estimate D2E/DX2 ! ! A38 A(12,13,14) 111.1816 estimate D2E/DX2 ! ! A39 A(4,14,13) 106.3875 estimate D2E/DX2 ! ! A40 A(4,14,15) 110.7963 estimate D2E/DX2 ! ! A41 A(4,14,16) 113.6802 estimate D2E/DX2 ! ! A42 A(13,14,15) 107.6053 estimate D2E/DX2 ! ! A43 A(13,14,16) 109.7515 estimate D2E/DX2 ! ! A44 A(15,14,16) 108.4457 estimate D2E/DX2 ! ! A45 A(1,22,23) 112.3016 estimate D2E/DX2 ! ! A46 A(1,22,24) 111.9953 estimate D2E/DX2 ! ! A47 A(1,22,25) 110.8183 estimate D2E/DX2 ! ! A48 A(23,22,24) 108.1024 estimate D2E/DX2 ! ! A49 A(23,22,25) 106.9883 estimate D2E/DX2 ! ! A50 A(24,22,25) 106.3228 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -18.3256 estimate D2E/DX2 ! ! D2 D(6,1,2,21) 162.6941 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 110.041 estimate D2E/DX2 ! ! D4 D(22,1,2,21) -68.9393 estimate D2E/DX2 ! ! D5 D(26,1,2,3) -134.5588 estimate D2E/DX2 ! ! D6 D(26,1,2,21) 46.4609 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 44.7128 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 177.3196 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -69.3138 estimate D2E/DX2 ! ! D10 D(22,1,6,5) -79.812 estimate D2E/DX2 ! ! D11 D(22,1,6,7) 52.7948 estimate D2E/DX2 ! ! D12 D(22,1,6,11) 166.1614 estimate D2E/DX2 ! ! D13 D(26,1,6,5) 160.4398 estimate D2E/DX2 ! ! D14 D(26,1,6,7) -66.9533 estimate D2E/DX2 ! ! D15 D(26,1,6,11) 46.4132 estimate D2E/DX2 ! ! D16 D(2,1,22,23) -175.6704 estimate D2E/DX2 ! ! D17 D(2,1,22,24) -53.8082 estimate D2E/DX2 ! ! D18 D(2,1,22,25) 64.7382 estimate D2E/DX2 ! ! D19 D(6,1,22,23) -50.1782 estimate D2E/DX2 ! ! D20 D(6,1,22,24) 71.6839 estimate D2E/DX2 ! ! D21 D(6,1,22,25) -169.7697 estimate D2E/DX2 ! ! D22 D(26,1,22,23) 69.5185 estimate D2E/DX2 ! ! D23 D(26,1,22,24) -168.6194 estimate D2E/DX2 ! ! D24 D(26,1,22,25) -50.073 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 1.005 estimate D2E/DX2 ! ! D26 D(1,2,3,20) -179.9643 estimate D2E/DX2 ! ! D27 D(21,2,3,4) 179.9665 estimate D2E/DX2 ! ! D28 D(21,2,3,20) -1.0028 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -10.2411 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -122.819 estimate D2E/DX2 ! ! D31 D(2,3,4,19) 114.1212 estimate D2E/DX2 ! ! D32 D(20,3,4,5) 170.7101 estimate D2E/DX2 ! ! D33 D(20,3,4,14) 58.1322 estimate D2E/DX2 ! ! D34 D(20,3,4,19) -64.9276 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 36.8562 estimate D2E/DX2 ! ! D36 D(3,4,5,12) -90.5801 estimate D2E/DX2 ! ! D37 D(3,4,5,18) 158.8068 estimate D2E/DX2 ! ! D38 D(14,4,5,6) 155.4512 estimate D2E/DX2 ! ! D39 D(14,4,5,12) 28.0149 estimate D2E/DX2 ! ! D40 D(14,4,5,18) -82.5982 estimate D2E/DX2 ! ! D41 D(19,4,5,6) -85.187 estimate D2E/DX2 ! ! D42 D(19,4,5,12) 147.3767 estimate D2E/DX2 ! ! D43 D(19,4,5,18) 36.7636 estimate D2E/DX2 ! ! D44 D(3,4,14,13) 90.6393 estimate D2E/DX2 ! ! D45 D(3,4,14,15) -152.686 estimate D2E/DX2 ! ! D46 D(3,4,14,16) -30.2652 estimate D2E/DX2 ! ! D47 D(5,4,14,13) -29.1402 estimate D2E/DX2 ! ! D48 D(5,4,14,15) 87.5345 estimate D2E/DX2 ! ! D49 D(5,4,14,16) -150.0447 estimate D2E/DX2 ! ! D50 D(19,4,14,13) -148.6267 estimate D2E/DX2 ! ! D51 D(19,4,14,15) -31.952 estimate D2E/DX2 ! ! D52 D(19,4,14,16) 90.4688 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -55.7877 estimate D2E/DX2 ! ! D54 D(4,5,6,7) 170.2909 estimate D2E/DX2 ! ! D55 D(4,5,6,11) 59.366 estimate D2E/DX2 ! ! D56 D(12,5,6,1) 63.8701 estimate D2E/DX2 ! ! D57 D(12,5,6,7) -70.0514 estimate D2E/DX2 ! ! D58 D(12,5,6,11) 179.0237 estimate D2E/DX2 ! ! D59 D(18,5,6,1) -176.7603 estimate D2E/DX2 ! ! D60 D(18,5,6,7) 49.3183 estimate D2E/DX2 ! ! D61 D(18,5,6,11) -61.6067 estimate D2E/DX2 ! ! D62 D(4,5,12,13) -18.7462 estimate D2E/DX2 ! ! D63 D(4,5,12,17) 161.6604 estimate D2E/DX2 ! ! D64 D(6,5,12,13) -143.3486 estimate D2E/DX2 ! ! D65 D(6,5,12,17) 37.058 estimate D2E/DX2 ! ! D66 D(18,5,12,13) 94.4975 estimate D2E/DX2 ! ! D67 D(18,5,12,17) -85.0959 estimate D2E/DX2 ! ! D68 D(1,6,7,8) -143.9799 estimate D2E/DX2 ! ! D69 D(1,6,7,9) 42.8629 estimate D2E/DX2 ! ! D70 D(5,6,7,8) -11.587 estimate D2E/DX2 ! ! D71 D(5,6,7,9) 175.2559 estimate D2E/DX2 ! ! D72 D(11,6,7,8) 100.506 estimate D2E/DX2 ! ! D73 D(11,6,7,9) -72.6512 estimate D2E/DX2 ! ! D74 D(6,7,9,10) 173.7038 estimate D2E/DX2 ! ! D75 D(8,7,9,10) 0.6195 estimate D2E/DX2 ! ! D76 D(5,12,13,14) -0.0066 estimate D2E/DX2 ! ! D77 D(17,12,13,14) 179.5967 estimate D2E/DX2 ! ! D78 D(12,13,14,4) 19.03 estimate D2E/DX2 ! ! D79 D(12,13,14,15) -99.7589 estimate D2E/DX2 ! ! D80 D(12,13,14,16) 142.4245 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508686 3 6 0 1.111976 0.000000 2.256306 4 6 0 2.512690 0.021798 1.700759 5 6 0 2.551817 -0.207133 0.186132 6 6 0 1.371067 0.454118 -0.547056 7 6 0 1.521835 0.436216 -2.070058 8 8 0 2.551005 0.139736 -2.635940 9 8 0 0.405160 0.938974 -2.700328 10 1 0 0.977322 0.830567 -3.479453 11 1 0 1.463439 1.541666 -0.304661 12 6 0 2.686717 -1.714318 0.065865 13 8 0 3.131850 -2.212502 1.252563 14 6 0 3.322472 -1.180260 2.201012 15 1 0 4.414519 -0.940844 2.225458 16 1 0 3.016229 -1.537135 3.213867 17 8 0 2.450958 -2.383658 -0.915239 18 1 0 3.518304 0.196057 -0.204357 19 1 0 2.983334 0.992228 1.991628 20 1 0 1.013570 -0.000603 3.355497 21 1 0 -0.983052 -0.017497 2.010818 22 6 0 -0.498400 -1.366299 -0.496902 23 1 0 -0.448560 -1.456553 -1.605296 24 1 0 0.080865 -2.206706 -0.055382 25 1 0 -1.561428 -1.530644 -0.204206 26 1 0 -0.752422 0.764100 -0.316095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508686 0.000000 3 C 2.515434 1.339936 0.000000 4 C 3.034249 2.520115 1.507019 0.000000 5 C 2.566967 2.881636 2.530151 1.532330 0.000000 6 C 1.544447 2.512393 2.851699 2.557904 1.539152 7 C 2.606032 3.913269 4.367573 3.920790 2.562256 8 O 3.670876 4.868786 5.101412 4.338471 2.843310 9 O 2.887490 4.331470 5.094064 4.965125 3.775362 10 H 3.708314 5.150391 5.797146 5.463154 4.122180 11 H 2.147372 2.794032 3.009786 2.726287 2.117485 12 C 3.187738 3.498438 3.196361 2.391080 1.517981 13 O 4.033926 3.843078 3.159518 2.361426 2.344187 14 C 4.156475 3.593209 2.506464 1.533278 2.366564 15 H 5.032478 4.570222 3.434083 2.195209 2.857769 16 H 4.667908 3.790523 2.627905 2.230094 3.339426 17 O 3.539305 4.190994 4.187290 3.554360 2.441404 18 H 3.529683 3.918088 3.447276 2.161271 1.117650 19 H 3.721744 3.180885 2.134608 1.117070 2.210088 20 H 3.505236 2.106664 1.103587 2.232939 3.528984 21 H 2.238323 1.104009 2.109435 3.509686 3.982555 22 C 1.536908 2.477410 3.469905 3.977838 3.333771 23 H 2.213533 3.466935 4.412345 4.678090 3.711136 24 H 2.208881 2.705993 3.358071 3.736848 3.187825 25 H 2.196048 2.777575 3.942598 4.757878 4.338528 26 H 1.117991 2.116557 3.267580 3.908922 3.480449 6 7 8 9 10 6 C 0.000000 7 C 1.530551 0.000000 8 O 2.419613 1.211327 0.000000 9 O 2.409283 1.377305 2.290759 0.000000 10 H 2.982566 1.561538 1.914481 0.972706 0.000000 11 H 1.118056 2.083760 2.929687 2.687455 3.289570 12 C 2.609352 3.247139 3.279586 4.460637 4.686976 13 O 3.667402 4.543969 4.581578 5.743865 6.024469 14 C 3.745804 4.908902 5.072835 6.084817 6.466129 15 H 4.346879 5.358673 5.317286 6.623598 6.891896 16 H 4.562476 5.834997 6.103161 6.922897 7.386724 17 O 3.058545 3.185681 3.055870 4.290888 4.367841 18 H 2.189672 2.743065 2.617524 4.058751 4.193500 19 H 3.055140 4.352289 4.725255 5.353903 5.829489 20 H 3.945185 5.466789 6.187141 6.158408 6.885397 21 H 3.508136 4.809768 5.840089 5.003686 5.891126 22 C 2.609854 3.131330 4.017773 3.314482 3.987429 23 H 2.842812 2.771468 3.550740 2.768842 3.282762 24 H 2.997723 3.622202 4.273952 4.122646 4.664003 25 H 3.557576 4.105661 5.061186 4.024563 4.769467 26 H 2.158388 2.890699 4.084622 2.656152 3.606004 11 12 13 14 15 11 H 0.000000 12 C 3.497875 0.000000 13 O 4.393440 1.361831 0.000000 14 C 4.140445 2.290907 1.414714 0.000000 15 H 4.612292 2.871830 2.051555 1.118251 0.000000 16 H 4.926481 3.170157 2.077548 1.116701 1.813210 17 O 4.093430 1.210852 2.278656 3.452350 3.975080 18 H 2.458291 2.100973 2.841323 2.778201 2.828383 19 H 2.808008 3.334957 3.292198 2.208747 2.416555 20 H 3.997215 4.069142 3.715096 2.838213 3.705063 21 H 3.711840 4.486563 4.724978 4.463824 5.480184 22 C 3.513123 3.253121 4.117694 4.681070 5.632853 23 H 3.786385 3.562188 4.643075 5.365165 6.212099 24 H 4.002992 2.654734 3.319527 4.080799 5.058181 25 H 4.312656 4.260682 4.961246 5.455302 6.477891 26 H 2.348357 4.256304 5.138912 5.169248 6.005299 16 17 18 19 20 16 H 0.000000 17 O 4.252723 0.000000 18 H 3.865268 2.880887 0.000000 19 H 2.809382 4.486637 2.396337 0.000000 20 H 2.528168 5.097472 4.357169 2.593419 0.000000 21 H 4.444196 5.094404 5.021436 4.092937 2.407269 22 C 5.113865 3.147815 4.319774 4.886502 4.357999 23 H 5.935957 3.121363 4.519929 5.541867 5.372809 24 H 4.444398 2.527451 4.196600 4.779932 4.167843 25 H 5.712986 4.163225 5.365181 5.642821 4.652217 26 H 5.653234 4.530894 4.309786 4.396988 4.145369 21 22 23 24 25 21 H 0.000000 22 C 2.888393 0.000000 23 H 3.928466 1.113179 0.000000 24 H 3.192763 1.112102 1.801459 0.000000 25 H 2.744169 1.114768 1.790815 1.782227 0.000000 26 H 2.465484 2.153095 2.585667 3.096454 2.435746 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.716103 1.532104 0.237997 2 6 0 0.608329 2.225578 0.035252 3 6 0 1.672608 1.650874 -0.541337 4 6 0 1.692097 0.245823 -1.085907 5 6 0 0.447269 -0.557460 -0.694532 6 6 0 -0.833103 0.296626 -0.681362 7 6 0 -2.109280 -0.533790 -0.525250 8 8 0 -2.137212 -1.740687 -0.624918 9 8 0 -3.227012 0.262924 -0.411709 10 1 0 -3.667699 -0.603141 -0.455113 11 1 0 -0.921167 0.686925 -1.725374 12 6 0 0.855089 -1.216364 0.610763 13 8 0 2.213508 -1.201212 0.705895 14 6 0 2.798339 -0.585575 -0.425644 15 1 0 3.146761 -1.398042 -1.110468 16 1 0 3.684986 0.016358 -0.111711 17 8 0 0.113331 -1.691217 1.441710 18 1 0 0.334955 -1.403471 -1.416191 19 1 0 1.821417 0.307751 -2.193737 20 1 0 2.601638 2.237196 -0.646378 21 1 0 0.693858 3.262546 0.404326 22 6 0 -0.914630 1.269113 1.739167 23 1 0 -1.841592 0.688998 1.947435 24 1 0 -0.055835 0.719203 2.182835 25 1 0 -0.997101 2.227905 2.301860 26 1 0 -1.504832 2.257752 -0.080194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0708208 0.6474117 0.5318605 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 962.2557837687 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -689.161820756 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0093 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20757 -19.19555 -19.15870 -19.13360 -10.33500 Alpha occ. eigenvalues -- -10.31489 -10.26069 -10.22464 -10.22013 -10.21844 Alpha occ. eigenvalues -- -10.21211 -10.20101 -10.19982 -10.18094 -1.12872 Alpha occ. eigenvalues -- -1.10749 -1.03160 -1.02231 -0.86778 -0.79951 Alpha occ. eigenvalues -- -0.77768 -0.72818 -0.70512 -0.64473 -0.61650 Alpha occ. eigenvalues -- -0.59126 -0.55340 -0.53819 -0.52280 -0.50747 Alpha occ. eigenvalues -- -0.49426 -0.48875 -0.48190 -0.46109 -0.44941 Alpha occ. eigenvalues -- -0.43871 -0.42545 -0.42086 -0.40859 -0.40742 Alpha occ. eigenvalues -- -0.39466 -0.37263 -0.37075 -0.36505 -0.35144 Alpha occ. eigenvalues -- -0.33447 -0.32979 -0.32289 -0.29640 -0.29020 Alpha occ. eigenvalues -- -0.26320 -0.25941 Alpha virt. eigenvalues -- -0.00600 0.00178 0.01151 0.06610 0.09175 Alpha virt. eigenvalues -- 0.09924 0.10500 0.11840 0.12541 0.13424 Alpha virt. eigenvalues -- 0.14922 0.15067 0.16379 0.16962 0.17292 Alpha virt. eigenvalues -- 0.17948 0.19030 0.19844 0.21997 0.22717 Alpha virt. eigenvalues -- 0.23597 0.23935 0.26157 0.28158 0.32080 Alpha virt. eigenvalues -- 0.33173 0.35750 0.36583 0.39918 0.44842 Alpha virt. eigenvalues -- 0.47212 0.50109 0.51082 0.52656 0.53596 Alpha virt. eigenvalues -- 0.55413 0.56803 0.58461 0.59172 0.60083 Alpha virt. eigenvalues -- 0.60229 0.61228 0.62443 0.64167 0.65564 Alpha virt. eigenvalues -- 0.66192 0.67411 0.69104 0.69389 0.70975 Alpha virt. eigenvalues -- 0.73391 0.73957 0.75956 0.76323 0.77445 Alpha virt. eigenvalues -- 0.79179 0.80664 0.81142 0.82656 0.83621 Alpha virt. eigenvalues -- 0.84379 0.85712 0.86758 0.86946 0.88507 Alpha virt. eigenvalues -- 0.89125 0.89929 0.90704 0.92258 0.93445 Alpha virt. eigenvalues -- 0.94170 0.95196 0.97195 0.98544 1.00993 Alpha virt. eigenvalues -- 1.02233 1.05016 1.06351 1.07577 1.09871 Alpha virt. eigenvalues -- 1.12956 1.13655 1.15688 1.17934 1.19376 Alpha virt. eigenvalues -- 1.20978 1.22004 1.26248 1.32214 1.33087 Alpha virt. eigenvalues -- 1.37779 1.39349 1.40375 1.42987 1.45735 Alpha virt. eigenvalues -- 1.51047 1.56346 1.57321 1.58296 1.61734 Alpha virt. eigenvalues -- 1.64396 1.64652 1.66455 1.69009 1.70939 Alpha virt. eigenvalues -- 1.71934 1.73938 1.74905 1.75896 1.77205 Alpha virt. eigenvalues -- 1.78281 1.80914 1.82157 1.82631 1.85908 Alpha virt. eigenvalues -- 1.87010 1.89024 1.89835 1.90709 1.92136 Alpha virt. eigenvalues -- 1.92221 1.94592 1.96054 1.98060 1.99483 Alpha virt. eigenvalues -- 2.01571 2.02778 2.05177 2.06171 2.09546 Alpha virt. eigenvalues -- 2.12005 2.14860 2.16044 2.16291 2.20295 Alpha virt. eigenvalues -- 2.22626 2.25475 2.26724 2.29590 2.31140 Alpha virt. eigenvalues -- 2.33572 2.35885 2.40586 2.41128 2.45132 Alpha virt. eigenvalues -- 2.45941 2.47750 2.51114 2.56567 2.59636 Alpha virt. eigenvalues -- 2.59801 2.61257 2.63540 2.65371 2.66904 Alpha virt. eigenvalues -- 2.69347 2.71158 2.75128 2.77807 2.81448 Alpha virt. eigenvalues -- 2.87470 2.89575 2.95079 2.98830 3.04147 Alpha virt. eigenvalues -- 3.06770 3.11566 3.17389 3.84008 4.00160 Alpha virt. eigenvalues -- 4.09984 4.15901 4.19314 4.24949 4.30321 Alpha virt. eigenvalues -- 4.36927 4.43946 4.47766 4.52719 4.61052 Alpha virt. eigenvalues -- 4.66902 4.76686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.968076 0.372199 -0.030564 -0.028989 -0.030459 0.332736 2 C 0.372199 4.900684 0.677588 -0.034488 -0.012794 -0.031114 3 C -0.030564 0.677588 4.928560 0.355961 -0.043639 -0.018110 4 C -0.028989 -0.034488 0.355961 5.145858 0.321924 -0.030966 5 C -0.030459 -0.012794 -0.043639 0.321924 5.385614 0.317973 6 C 0.332736 -0.031114 -0.018110 -0.030966 0.317973 5.231996 7 C -0.024982 0.003027 0.000324 0.004597 -0.037635 0.319596 8 O 0.001710 -0.000055 -0.000014 0.000404 0.005568 -0.080264 9 O 0.003087 0.000059 -0.000004 -0.000030 0.002846 -0.093764 10 H -0.000425 0.000015 0.000001 0.000004 -0.000553 0.017751 11 H -0.032747 -0.001623 -0.000156 -0.002683 -0.043378 0.360961 12 C -0.005121 0.000072 0.001166 -0.054220 0.299165 -0.026994 13 O 0.000086 -0.000448 0.001297 -0.031930 -0.117593 0.002267 14 C 0.000368 0.002143 -0.042885 0.327316 -0.052829 0.004943 15 H 0.000008 -0.000182 0.005337 -0.030639 -0.004798 -0.000256 16 H -0.000018 0.000911 -0.006510 -0.036227 0.004060 -0.000022 17 O -0.002548 -0.000067 -0.000014 0.002181 -0.087143 0.003627 18 H 0.004079 -0.000064 0.004976 -0.037435 0.348552 -0.027592 19 H 0.000852 -0.000917 -0.038095 0.357438 -0.027678 -0.001515 20 H 0.005556 -0.033693 0.357272 -0.053682 0.004460 0.000027 21 H -0.049527 0.358168 -0.036617 0.006030 -0.000198 0.004524 22 C 0.362398 -0.053831 -0.005528 0.001856 -0.009187 -0.042713 23 H -0.026973 0.004732 0.000092 -0.000067 0.000097 -0.008398 24 H -0.032948 -0.003683 0.002863 -0.000444 0.002805 -0.004918 25 H -0.028526 -0.002151 -0.000025 -0.000017 -0.000118 0.005484 26 H 0.370258 -0.042466 0.003272 0.000009 0.006282 -0.038032 7 8 9 10 11 12 1 C -0.024982 0.001710 0.003087 -0.000425 -0.032747 -0.005121 2 C 0.003027 -0.000055 0.000059 0.000015 -0.001623 0.000072 3 C 0.000324 -0.000014 -0.000004 0.000001 -0.000156 0.001166 4 C 0.004597 0.000404 -0.000030 0.000004 -0.002683 -0.054220 5 C -0.037635 0.005568 0.002846 -0.000553 -0.043378 0.299165 6 C 0.319596 -0.080264 -0.093764 0.017751 0.360961 -0.026994 7 C 4.429933 0.533466 0.234483 -0.028826 -0.033859 -0.003543 8 O 0.533466 8.045209 -0.075704 0.026383 0.000268 -0.000212 9 O 0.234483 -0.075704 8.278443 0.204973 0.000970 0.000031 10 H -0.028826 0.026383 0.204973 0.379516 -0.000828 -0.000012 11 H -0.033859 0.000268 0.000970 -0.000828 0.579872 0.003645 12 C -0.003543 -0.000212 0.000031 -0.000012 0.003645 4.348121 13 O 0.000099 -0.000005 0.000000 0.000000 -0.000078 0.262082 14 C -0.000145 -0.000001 0.000000 -0.000000 0.000084 -0.051273 15 H 0.000001 -0.000001 -0.000000 0.000000 -0.000013 0.000104 16 H 0.000002 0.000000 -0.000000 0.000000 -0.000001 0.002651 17 O 0.007960 -0.002502 -0.000008 0.000011 -0.000011 0.573528 18 H -0.003375 0.007455 0.000125 -0.000044 -0.003676 -0.028198 19 H -0.000158 0.000007 0.000000 -0.000000 0.001261 0.004855 20 H 0.000005 -0.000000 -0.000000 -0.000000 -0.000089 -0.000050 21 H -0.000071 0.000000 -0.000000 -0.000000 0.000003 0.000012 22 C -0.000302 0.000180 -0.003088 -0.000115 0.004969 0.002140 23 H 0.004581 -0.000370 0.003763 0.000170 0.000026 0.000029 24 H -0.000461 -0.000017 0.000084 -0.000001 -0.000074 0.005481 25 H -0.000026 -0.000001 0.000014 0.000003 -0.000144 0.000001 26 H -0.006976 -0.000013 0.004466 -0.000004 -0.006049 0.000050 13 14 15 16 17 18 1 C 0.000086 0.000368 0.000008 -0.000018 -0.002548 0.004079 2 C -0.000448 0.002143 -0.000182 0.000911 -0.000067 -0.000064 3 C 0.001297 -0.042885 0.005337 -0.006510 -0.000014 0.004976 4 C -0.031930 0.327316 -0.030639 -0.036227 0.002181 -0.037435 5 C -0.117593 -0.052829 -0.004798 0.004060 -0.087143 0.348552 6 C 0.002267 0.004943 -0.000256 -0.000022 0.003627 -0.027592 7 C 0.000099 -0.000145 0.000001 0.000002 0.007960 -0.003375 8 O -0.000005 -0.000001 -0.000001 0.000000 -0.002502 0.007455 9 O 0.000000 0.000000 -0.000000 -0.000000 -0.000008 0.000125 10 H 0.000000 -0.000000 0.000000 0.000000 0.000011 -0.000044 11 H -0.000078 0.000084 -0.000013 -0.000001 -0.000011 -0.003676 12 C 0.262082 -0.051273 0.000104 0.002651 0.573528 -0.028198 13 O 8.220845 0.237787 -0.041402 -0.032146 -0.060356 0.000476 14 C 0.237787 4.915785 0.354099 0.374883 0.002965 0.002160 15 H -0.041402 0.354099 0.613849 -0.043672 -0.000021 0.003049 16 H -0.032146 0.374883 -0.043672 0.569268 -0.000045 -0.000207 17 O -0.060356 0.002965 -0.000021 -0.000045 8.030214 -0.000252 18 H 0.000476 0.002160 0.003049 -0.000207 -0.000252 0.551740 19 H 0.002254 -0.034504 -0.003014 0.001977 -0.000059 -0.006167 20 H 0.000014 -0.004714 0.000002 0.003952 0.000001 -0.000117 21 H -0.000001 -0.000088 0.000003 -0.000024 0.000000 0.000011 22 C -0.000140 0.000137 -0.000004 0.000003 -0.000431 -0.000092 23 H 0.000007 -0.000005 0.000000 0.000000 0.000389 -0.000001 24 H -0.000364 0.000044 0.000003 -0.000008 0.001883 0.000025 25 H 0.000000 -0.000002 -0.000000 0.000000 0.000248 0.000004 26 H -0.000000 -0.000005 0.000000 -0.000000 -0.000025 -0.000121 19 20 21 22 23 24 1 C 0.000852 0.005556 -0.049527 0.362398 -0.026973 -0.032948 2 C -0.000917 -0.033693 0.358168 -0.053831 0.004732 -0.003683 3 C -0.038095 0.357272 -0.036617 -0.005528 0.000092 0.002863 4 C 0.357438 -0.053682 0.006030 0.001856 -0.000067 -0.000444 5 C -0.027678 0.004460 -0.000198 -0.009187 0.000097 0.002805 6 C -0.001515 0.000027 0.004524 -0.042713 -0.008398 -0.004918 7 C -0.000158 0.000005 -0.000071 -0.000302 0.004581 -0.000461 8 O 0.000007 -0.000000 0.000000 0.000180 -0.000370 -0.000017 9 O 0.000000 -0.000000 -0.000000 -0.003088 0.003763 0.000084 10 H -0.000000 -0.000000 -0.000000 -0.000115 0.000170 -0.000001 11 H 0.001261 -0.000089 0.000003 0.004969 0.000026 -0.000074 12 C 0.004855 -0.000050 0.000012 0.002140 0.000029 0.005481 13 O 0.002254 0.000014 -0.000001 -0.000140 0.000007 -0.000364 14 C -0.034504 -0.004714 -0.000088 0.000137 -0.000005 0.000044 15 H -0.003014 0.000002 0.000003 -0.000004 0.000000 0.000003 16 H 0.001977 0.003952 -0.000024 0.000003 0.000000 -0.000008 17 O -0.000059 0.000001 0.000000 -0.000431 0.000389 0.001883 18 H -0.006167 -0.000117 0.000011 -0.000092 -0.000001 0.000025 19 H 0.592028 -0.000136 -0.000191 -0.000051 0.000002 0.000010 20 H -0.000136 0.600510 -0.008566 -0.000162 0.000005 -0.000073 21 H -0.000191 -0.008566 0.593606 0.001111 -0.000149 -0.000234 22 C -0.000051 -0.000162 0.001111 5.138511 0.364915 0.370038 23 H 0.000002 0.000005 -0.000149 0.364915 0.552099 -0.025518 24 H 0.000010 -0.000073 -0.000234 0.370038 -0.025518 0.540285 25 H -0.000000 -0.000002 0.002560 0.358292 -0.028640 -0.030099 26 H 0.000064 -0.000167 -0.004672 -0.042140 -0.001443 0.005130 25 26 1 C -0.028526 0.370258 2 C -0.002151 -0.042466 3 C -0.000025 0.003272 4 C -0.000017 0.000009 5 C -0.000118 0.006282 6 C 0.005484 -0.038032 7 C -0.000026 -0.006976 8 O -0.000001 -0.000013 9 O 0.000014 0.004466 10 H 0.000003 -0.000004 11 H -0.000144 -0.006049 12 C 0.000001 0.000050 13 O 0.000000 -0.000000 14 C -0.000002 -0.000005 15 H -0.000000 0.000000 16 H 0.000000 -0.000000 17 O 0.000248 -0.000025 18 H 0.000004 -0.000121 19 H -0.000000 0.000064 20 H -0.000002 -0.000167 21 H 0.002560 -0.004672 22 C 0.358292 -0.042140 23 H -0.028640 -0.001443 24 H -0.030099 0.005130 25 H 0.591369 -0.006151 26 H -0.006151 0.606677 Mulliken charges: 1 1 C -0.127585 2 C -0.102023 3 C -0.116549 4 C -0.181763 5 C -0.231346 6 C -0.197227 7 C 0.602285 8 O -0.461494 9 O -0.560745 10 H 0.401982 11 H 0.173352 12 C 0.666490 13 O -0.442751 14 C -0.036264 15 H 0.147547 16 H 0.161174 17 O -0.469527 18 H 0.184688 19 H 0.151736 20 H 0.129647 21 H 0.134308 22 C -0.446766 23 H 0.160657 24 H 0.170195 25 H 0.137924 26 H 0.152055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024469 2 C 0.032284 3 C 0.013098 4 C -0.030026 5 C -0.046658 6 C -0.023875 7 C 0.602285 8 O -0.461494 9 O -0.158763 12 C 0.666490 13 O -0.442751 14 C 0.272457 17 O -0.469527 22 C 0.022011 Electronic spatial extent (au): = 2347.3208 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4395 Y= 3.1205 Z= -3.2273 Tot= 4.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2066 YY= -86.2172 ZZ= -82.4805 XY= 0.4009 XZ= -3.9940 YZ= 5.4910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7615 YY= -5.2491 ZZ= -1.5124 XY= 0.4009 XZ= -3.9940 YZ= 5.4910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1687 YYY= 5.4175 ZZZ= -6.2176 XYY= 5.0592 XXY= -9.5539 XXZ= -9.0231 XZZ= -6.3022 YZZ= 0.0314 YYZ= -1.9759 XYZ= 4.7202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.0676 YYYY= -878.9739 ZZZZ= -484.5245 XXXY= 63.0890 XXXZ= -0.9112 YYYX= -17.9386 YYYZ= 14.5570 ZZZX= 13.1143 ZZZY= 5.3873 XXYY= -426.5139 XXZZ= -344.4602 YYZZ= -243.1963 XXYZ= 4.8920 YYXZ= -7.3099 ZZXY= -0.9970 N-N= 9.622557837687D+02 E-N=-3.532302470644D+03 KE= 6.828306075384D+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 -0.015906800 0.008888267 -0.002022789 2 6 0.001055154 0.002102709 0.008762701 3 6 -0.010498447 0.002414084 0.005716300 4 6 -0.002494627 0.012201588 0.007298685 5 6 0.010973314 0.011481952 -0.002914125 6 6 0.007333976 0.006191869 0.002296483 7 6 -0.005447745 -0.001552129 0.064851489 8 8 -0.010437637 0.005246182 -0.011959080 9 8 0.044005280 -0.018598206 -0.001389757 10 1 -0.027650314 0.015849246 -0.048142426 11 1 -0.002839567 -0.008833306 -0.001872068 12 6 -0.007689796 -0.002216195 -0.015395038 13 8 -0.003787855 -0.016321366 -0.008890298 14 6 0.020644657 0.009177146 0.019735358 15 1 -0.011172547 -0.002449382 0.002289169 16 1 0.003222172 0.002249808 -0.014245802 17 8 0.006098929 -0.000465898 0.015424968 18 1 -0.011278905 -0.002608565 0.000888365 19 1 -0.000733333 -0.011897299 -0.002279553 20 1 0.002576143 -0.000366555 -0.008570376 21 1 0.008073612 -0.000734566 -0.005840000 22 6 -0.006867661 -0.017509664 -0.006656373 23 1 -0.000115189 0.001488554 0.011640539 24 1 -0.005841879 0.009948572 -0.006781486 25 1 0.010323024 0.004236650 -0.002170619 26 1 0.008456044 -0.007923493 0.000225733 ------------------------------------------------------------------- Cartesian Forces: Max 0.064851489 RMS 0.013862599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099176866 RMS 0.009342206 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.00362 0.00493 0.00553 0.00826 Eigenvalues --- 0.00900 0.01115 0.01255 0.01274 0.01756 Eigenvalues --- 0.01992 0.02490 0.03196 0.03607 0.04032 Eigenvalues --- 0.04225 0.04650 0.04824 0.04918 0.05212 Eigenvalues --- 0.05328 0.05453 0.05760 0.05901 0.06246 Eigenvalues --- 0.06321 0.07421 0.08790 0.11112 0.11369 Eigenvalues --- 0.12514 0.15544 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17885 0.18771 Eigenvalues --- 0.19797 0.22361 0.24884 0.24999 0.25000 Eigenvalues --- 0.26215 0.27058 0.27556 0.28026 0.28795 Eigenvalues --- 0.29373 0.29796 0.30406 0.31126 0.31742 Eigenvalues --- 0.31762 0.31768 0.31803 0.31863 0.31901 Eigenvalues --- 0.32100 0.32266 0.32378 0.33243 0.33289 Eigenvalues --- 0.40951 0.49484 0.49598 0.52828 0.54596 Eigenvalues --- 0.99332 0.99554 RFO step: Lambda=-5.66385985D-02 EMin= 2.77719332D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.03075302 RMS(Int)= 0.00718888 Iteration 2 RMS(Cart)= 0.01211355 RMS(Int)= 0.00054037 Iteration 3 RMS(Cart)= 0.00053741 RMS(Int)= 0.00005309 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00005309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85100 0.00256 0.00000 0.00453 0.00456 2.85556 R2 2.91858 0.00220 0.00000 0.00375 0.00376 2.92234 R3 2.90434 0.00373 0.00000 0.00662 0.00662 2.91096 R4 2.11270 -0.01117 0.00000 -0.01826 -0.01826 2.09444 R5 2.53211 -0.00283 0.00000 -0.00255 -0.00254 2.52957 R6 2.08627 -0.00983 0.00000 -0.01547 -0.01547 2.07081 R7 2.84785 0.00347 0.00000 0.00578 0.00576 2.85362 R8 2.08548 -0.00877 0.00000 -0.01377 -0.01377 2.07171 R9 2.89568 0.00408 0.00000 0.00628 0.00624 2.90193 R10 2.89748 0.00611 0.00000 0.01102 0.01103 2.90851 R11 2.11096 -0.01124 0.00000 -0.01832 -0.01832 2.09263 R12 2.90858 -0.00144 0.00000 -0.00270 -0.00270 2.90588 R13 2.86857 0.00823 0.00000 0.01382 0.01382 2.88239 R14 2.11205 -0.01100 0.00000 -0.01797 -0.01797 2.09408 R15 2.89232 -0.00331 0.00000 -0.00578 -0.00578 2.88654 R16 2.11282 -0.00923 0.00000 -0.01510 -0.01510 2.09772 R17 2.28908 -0.00457 0.00000 -0.00266 -0.00266 2.28642 R18 2.60273 0.00840 0.00000 0.00931 0.00931 2.61204 R19 1.83815 0.02053 0.00000 0.02148 0.02148 1.85963 R20 2.57349 0.00003 0.00000 0.00011 0.00011 2.57360 R21 2.28818 -0.01343 0.00000 -0.00781 -0.00781 2.28037 R22 2.67342 0.01277 0.00000 0.01610 0.01610 2.68952 R23 2.11319 -0.01138 0.00000 -0.01862 -0.01862 2.09456 R24 2.11026 -0.01452 0.00000 -0.02366 -0.02366 2.08660 R25 2.10360 -0.01172 0.00000 -0.01890 -0.01890 2.08470 R26 2.10157 -0.01325 0.00000 -0.02132 -0.02132 2.08025 R27 2.10661 -0.01104 0.00000 -0.01789 -0.01789 2.08872 A1 1.93286 -0.00468 0.00000 -0.01211 -0.01213 1.92073 A2 1.90002 0.00315 0.00000 0.01102 0.01105 1.91108 A3 1.85744 0.00208 0.00000 0.00795 0.00794 1.86538 A4 2.02056 0.00205 0.00000 0.00597 0.00599 2.02655 A5 1.87167 0.00028 0.00000 -0.00309 -0.00307 1.86860 A6 1.87332 -0.00285 0.00000 -0.00967 -0.00969 1.86363 A7 2.16271 0.00329 0.00000 0.00816 0.00819 2.17091 A8 2.04297 -0.00326 0.00000 -0.00863 -0.00865 2.03433 A9 2.07737 -0.00003 0.00000 0.00045 0.00043 2.07780 A10 2.17202 0.00097 0.00000 0.00274 0.00273 2.17475 A11 2.07342 0.00140 0.00000 0.00393 0.00394 2.07736 A12 2.03763 -0.00237 0.00000 -0.00668 -0.00667 2.03096 A13 1.96704 -0.00262 0.00000 -0.00694 -0.00696 1.96008 A14 1.93828 0.00412 0.00000 0.01410 0.01412 1.95240 A15 1.88407 0.00054 0.00000 0.00489 0.00494 1.88901 A16 1.76388 0.00010 0.00000 -0.00091 -0.00090 1.76297 A17 1.95671 0.00087 0.00000 0.00201 0.00198 1.95869 A18 1.95368 -0.00307 0.00000 -0.01371 -0.01373 1.93994 A19 1.96826 0.00021 0.00000 0.00206 0.00208 1.97034 A20 1.80176 -0.00046 0.00000 -0.00321 -0.00323 1.79854 A21 1.88971 0.00120 0.00000 0.00668 0.00669 1.89639 A22 2.04541 0.00039 0.00000 0.00070 0.00071 2.04612 A23 1.91981 -0.00163 0.00000 -0.00849 -0.00850 1.91131 A24 1.82725 0.00050 0.00000 0.00336 0.00335 1.83060 A25 1.96706 0.00338 0.00000 0.00996 0.00998 1.97704 A26 2.02247 -0.00200 0.00000 -0.00436 -0.00436 2.01810 A27 1.85726 -0.00147 0.00000 -0.00834 -0.00838 1.84888 A28 1.97514 -0.00107 0.00000 -0.00260 -0.00261 1.97253 A29 1.82476 0.00003 0.00000 0.00279 0.00282 1.82758 A30 1.79155 0.00101 0.00000 0.00181 0.00179 1.79335 A31 2.15485 0.01267 0.00000 0.02585 0.02582 2.18067 A32 1.95112 0.01156 0.00000 0.02351 0.02345 1.97457 A33 2.17052 -0.02393 0.00000 -0.04743 -0.04751 2.12301 A34 1.41917 0.09918 0.00000 0.28014 0.28014 1.69930 A35 1.89993 0.00188 0.00000 0.00351 0.00350 1.90343 A36 2.20899 0.01015 0.00000 0.02035 0.02034 2.22933 A37 2.17424 -0.01203 0.00000 -0.02391 -0.02391 2.15033 A38 1.94048 -0.00160 0.00000 -0.00314 -0.00313 1.93735 A39 1.85681 -0.00100 0.00000 -0.00183 -0.00187 1.85494 A40 1.93376 0.00120 0.00000 0.00592 0.00591 1.93967 A41 1.98409 0.00098 0.00000 0.00112 0.00109 1.98518 A42 1.87807 0.00205 0.00000 0.00863 0.00864 1.88671 A43 1.91553 -0.00235 0.00000 -0.01134 -0.01135 1.90417 A44 1.89273 -0.00084 0.00000 -0.00219 -0.00218 1.89055 A45 1.96003 -0.00068 0.00000 -0.00269 -0.00270 1.95733 A46 1.95469 0.00125 0.00000 0.00416 0.00417 1.95886 A47 1.93414 -0.00363 0.00000 -0.01014 -0.01014 1.92400 A48 1.88674 -0.00042 0.00000 -0.00138 -0.00137 1.88537 A49 1.86730 0.00174 0.00000 0.00371 0.00368 1.87098 A50 1.85568 0.00196 0.00000 0.00698 0.00699 1.86268 D1 -0.31984 -0.00014 0.00000 0.00149 0.00150 -0.31834 D2 2.83955 0.00022 0.00000 0.00285 0.00284 2.84239 D3 1.92058 0.00146 0.00000 0.00864 0.00861 1.92919 D4 -1.20322 0.00181 0.00000 0.01000 0.00995 -1.19326 D5 -2.34849 0.00076 0.00000 0.00689 0.00694 -2.34155 D6 0.81090 0.00111 0.00000 0.00824 0.00828 0.81918 D7 0.78038 0.00008 0.00000 -0.00326 -0.00326 0.77712 D8 3.09481 -0.00003 0.00000 -0.00120 -0.00121 3.09360 D9 -1.20975 -0.00081 0.00000 -0.00675 -0.00673 -1.21649 D10 -1.39298 -0.00188 0.00000 -0.01277 -0.01276 -1.40575 D11 0.92144 -0.00199 0.00000 -0.01071 -0.01071 0.91073 D12 2.90006 -0.00277 0.00000 -0.01626 -0.01623 2.88383 D13 2.80020 0.00026 0.00000 -0.00193 -0.00190 2.79830 D14 -1.16856 0.00015 0.00000 0.00014 0.00015 -1.16841 D15 0.81006 -0.00064 0.00000 -0.00541 -0.00537 0.80470 D16 -3.06603 0.00110 0.00000 0.00050 0.00047 -3.06556 D17 -0.93913 0.00097 0.00000 -0.00020 -0.00025 -0.93938 D18 1.12989 0.00184 0.00000 0.00455 0.00449 1.13439 D19 -0.87578 -0.00100 0.00000 -0.00203 -0.00200 -0.87778 D20 1.25112 -0.00113 0.00000 -0.00274 -0.00271 1.24841 D21 -2.96304 -0.00027 0.00000 0.00202 0.00203 -2.96101 D22 1.21333 -0.00143 0.00000 -0.00929 -0.00926 1.20406 D23 -2.94296 -0.00156 0.00000 -0.01000 -0.00997 -2.95294 D24 -0.87394 -0.00069 0.00000 -0.00524 -0.00523 -0.87917 D25 0.01754 0.00135 0.00000 0.00370 0.00369 0.02123 D26 -3.14097 0.00093 0.00000 0.00301 0.00300 -3.13797 D27 3.14101 0.00096 0.00000 0.00224 0.00223 -3.13994 D28 -0.01750 0.00053 0.00000 0.00155 0.00155 -0.01596 D29 -0.17874 0.00033 0.00000 -0.00017 -0.00017 -0.17891 D30 -2.14360 -0.00078 0.00000 -0.00359 -0.00354 -2.14714 D31 1.99179 0.00006 0.00000 0.00125 0.00121 1.99300 D32 2.97945 0.00071 0.00000 0.00042 0.00041 2.97986 D33 1.01460 -0.00039 0.00000 -0.00300 -0.00296 1.01164 D34 -1.13320 0.00044 0.00000 0.00183 0.00179 -1.13141 D35 0.64326 -0.00179 0.00000 -0.00509 -0.00508 0.63818 D36 -1.58092 -0.00207 0.00000 -0.00497 -0.00496 -1.58588 D37 2.77170 -0.00287 0.00000 -0.00981 -0.00979 2.76191 D38 2.71313 0.00193 0.00000 0.00780 0.00781 2.72094 D39 0.48895 0.00165 0.00000 0.00793 0.00793 0.49688 D40 -1.44161 0.00085 0.00000 0.00308 0.00310 -1.43851 D41 -1.48679 -0.00121 0.00000 -0.00787 -0.00788 -1.49467 D42 2.57221 -0.00149 0.00000 -0.00774 -0.00776 2.56445 D43 0.64165 -0.00229 0.00000 -0.01259 -0.01259 0.62906 D44 1.58195 -0.00274 0.00000 -0.01094 -0.01095 1.57101 D45 -2.66487 -0.00024 0.00000 0.00136 0.00137 -2.66350 D46 -0.52823 0.00029 0.00000 0.00380 0.00382 -0.52441 D47 -0.50859 -0.00159 0.00000 -0.00866 -0.00867 -0.51726 D48 1.52777 0.00090 0.00000 0.00364 0.00365 1.53142 D49 -2.61877 0.00143 0.00000 0.00608 0.00610 -2.61268 D50 -2.59403 -0.00128 0.00000 -0.00428 -0.00434 -2.59836 D51 -0.55767 0.00122 0.00000 0.00802 0.00798 -0.54968 D52 1.57898 0.00175 0.00000 0.01046 0.01043 1.58941 D53 -0.97368 -0.00067 0.00000 0.00018 0.00020 -0.97348 D54 2.97214 -0.00003 0.00000 -0.00074 -0.00074 2.97140 D55 1.03613 -0.00076 0.00000 -0.00328 -0.00326 1.03288 D56 1.11474 -0.00082 0.00000 -0.00195 -0.00193 1.11281 D57 -1.22263 -0.00018 0.00000 -0.00287 -0.00287 -1.22549 D58 3.12455 -0.00091 0.00000 -0.00541 -0.00538 3.11917 D59 -3.08505 -0.00119 0.00000 -0.00374 -0.00373 -3.08878 D60 0.86077 -0.00055 0.00000 -0.00467 -0.00466 0.85611 D61 -1.07524 -0.00128 0.00000 -0.00720 -0.00718 -1.08242 D62 -0.32718 -0.00120 0.00000 -0.00608 -0.00608 -0.33326 D63 2.82151 -0.00006 0.00000 0.00133 0.00138 2.82289 D64 -2.50191 -0.00136 0.00000 -0.00667 -0.00669 -2.50859 D65 0.64678 -0.00022 0.00000 0.00073 0.00077 0.64756 D66 1.64929 0.00012 0.00000 0.00125 0.00124 1.65054 D67 -1.48520 0.00126 0.00000 0.00866 0.00871 -1.47650 D68 -2.51292 -0.00199 0.00000 -0.01057 -0.01047 -2.52339 D69 0.74810 -0.00288 0.00000 -0.02428 -0.02441 0.72369 D70 -0.20223 -0.00006 0.00000 -0.00271 -0.00260 -0.20483 D71 3.05879 -0.00095 0.00000 -0.01642 -0.01654 3.04225 D72 1.75416 0.00010 0.00000 0.00045 0.00058 1.75474 D73 -1.26800 -0.00079 0.00000 -0.01325 -0.01335 -1.28136 D74 3.03170 0.00280 0.00000 0.01671 0.01635 3.04805 D75 0.01081 -0.00110 0.00000 -0.00315 -0.00279 0.00802 D76 -0.00012 0.00006 0.00000 0.00058 0.00057 0.00045 D77 3.13455 -0.00094 0.00000 -0.00643 -0.00627 3.12828 D78 0.33214 0.00082 0.00000 0.00476 0.00476 0.33690 D79 -1.74112 -0.00110 0.00000 -0.00559 -0.00561 -1.74673 D80 2.48578 0.00001 0.00000 -0.00170 -0.00167 2.48411 Item Value Threshold Converged? Maximum Force 0.099177 0.000450 NO RMS Force 0.009342 0.000300 NO Maximum Displacement 0.317230 0.001800 NO RMS Displacement 0.040165 0.001200 NO Predicted change in Energy=-2.671671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002115 -0.000900 -0.001069 2 6 0 0.003632 0.000053 1.510028 3 6 0 1.109090 -0.002591 2.264867 4 6 0 2.518109 0.019472 1.722202 5 6 0 2.561562 -0.207353 0.204034 6 6 0 1.382587 0.449555 -0.532914 7 6 0 1.543255 0.432034 -2.051833 8 8 0 2.562765 0.146791 -2.637613 9 8 0 0.431312 0.907702 -2.721073 10 1 0 0.809452 0.880458 -3.629183 11 1 0 1.465002 1.529636 -0.290259 12 6 0 2.702093 -1.721561 0.085949 13 8 0 3.152995 -2.220047 1.270409 14 6 0 3.343771 -1.179309 2.222283 15 1 0 4.424467 -0.935054 2.253518 16 1 0 3.041007 -1.542357 3.220154 17 8 0 2.479343 -2.410839 -0.879168 18 1 0 3.515343 0.198482 -0.187847 19 1 0 2.987578 0.978396 2.016039 20 1 0 1.007774 -0.005090 3.356472 21 1 0 -0.975937 -0.015628 2.000976 22 6 0 -0.511589 -1.359603 -0.513813 23 1 0 -0.458463 -1.436365 -1.613033 24 1 0 0.048545 -2.205133 -0.085864 25 1 0 -1.569600 -1.501269 -0.227044 26 1 0 -0.734941 0.761830 -0.322599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511098 0.000000 3 C 2.521877 1.338591 0.000000 4 C 3.049640 2.523487 1.510069 0.000000 5 C 2.575938 2.879521 2.529552 1.535634 0.000000 6 C 1.546438 2.505431 2.847247 2.561236 1.537725 7 C 2.601571 3.904344 4.360194 3.919679 2.556306 8 O 3.678329 4.875820 5.115643 4.361902 2.863630 9 O 2.899687 4.348442 5.113474 4.988623 3.786497 10 H 3.819921 5.275979 5.967360 5.683144 4.352790 11 H 2.136869 2.777816 3.000510 2.727568 2.112794 12 C 3.202831 3.503377 3.200032 2.396325 1.525294 13 O 4.058240 3.860667 3.175469 2.371211 2.353271 14 C 4.183133 3.613133 2.525921 1.539115 2.372737 15 H 5.051040 4.579409 3.444030 2.197184 2.863626 16 H 4.689054 3.811719 2.648727 2.226340 3.333029 17 O 3.565883 4.201167 4.190729 3.560202 2.456713 18 H 3.523834 3.905671 3.441844 2.162130 1.108139 19 H 3.733729 3.180744 2.133769 1.107373 2.207001 20 H 3.504918 2.101829 1.096300 2.225433 3.520374 21 H 2.228225 1.095825 2.101701 3.505325 3.972362 22 C 1.540413 2.491998 3.491295 4.010072 3.359649 23 H 2.207061 3.468478 4.421656 4.701408 3.732660 24 H 2.206351 2.722450 3.391442 3.783743 3.223417 25 H 2.184597 2.783244 3.953610 4.777194 4.350465 26 H 1.108328 2.117621 3.267992 3.913392 3.476145 6 7 8 9 10 6 C 0.000000 7 C 1.527493 0.000000 8 O 2.431922 1.209919 0.000000 9 O 2.429581 1.382230 2.264739 0.000000 10 H 3.178214 1.796549 2.143732 0.984072 0.000000 11 H 1.110068 2.077016 2.937247 2.713701 3.464043 12 C 2.614925 3.248229 3.305744 4.466413 4.914754 13 O 3.676015 4.545557 4.606835 5.755198 6.253906 14 C 3.753738 4.909822 5.097755 6.105309 6.701125 15 H 4.351365 5.357832 5.344108 6.639849 7.139370 16 H 4.561094 5.825403 6.115175 6.936243 7.600216 17 O 3.082956 3.214550 3.104925 4.312744 4.602582 18 H 2.175030 2.723623 2.628961 4.053576 4.430546 19 H 3.058239 4.351110 4.746421 5.383281 6.051641 20 H 3.933766 5.452300 6.194363 6.172686 7.044353 21 H 3.492797 4.792910 5.836549 5.013046 5.974050 22 C 2.619412 3.130152 4.028821 3.301777 4.058147 23 H 2.848301 2.773146 3.561456 2.741186 3.322671 24 H 3.004478 3.613010 4.285355 4.096410 4.759723 25 H 3.551715 4.093578 5.059979 4.003370 4.786133 26 H 2.150738 2.879095 4.075834 2.670973 3.651400 11 12 13 14 15 11 H 0.000000 12 C 3.498887 0.000000 13 O 4.398310 1.361891 0.000000 14 C 4.145000 2.295585 1.423234 0.000000 15 H 4.615618 2.878111 2.057753 1.108395 0.000000 16 H 4.923812 3.157565 2.067198 1.104181 1.793645 17 O 4.111332 1.206720 2.260728 3.447158 3.971797 18 H 2.446704 2.103071 2.847295 2.781451 2.841069 19 H 2.817998 3.331144 3.288368 2.196611 2.404649 20 H 3.982849 4.063658 3.722857 2.849922 3.708791 21 H 3.687245 4.483910 4.737222 4.479175 5.483930 22 C 3.507790 3.289146 4.165692 4.731017 5.674770 23 H 3.774469 3.599583 4.687326 5.406728 6.248563 24 H 3.999578 2.702717 3.387818 4.151912 5.121963 25 H 4.289428 4.288806 5.006187 5.499461 6.511730 26 H 2.330305 4.259970 5.152214 5.184625 6.011263 16 17 18 19 20 16 H 0.000000 17 O 4.227785 0.000000 18 H 3.856161 2.891328 0.000000 19 H 2.794090 4.486361 2.396646 0.000000 20 H 2.552608 5.088595 4.346440 2.585271 0.000000 21 H 4.466893 5.096197 5.000838 4.086289 2.402622 22 C 5.157213 3.191278 4.330134 4.910250 4.372903 23 H 5.968016 3.181016 4.527143 5.556656 5.375350 24 H 4.508198 2.565234 4.219769 4.815679 4.196426 25 H 5.756957 4.200777 5.361654 5.652259 4.660794 26 H 5.667288 4.550519 4.289572 4.401508 4.142558 21 22 23 24 25 21 H 0.000000 22 C 2.888954 0.000000 23 H 3.917567 1.103177 0.000000 24 H 3.193493 1.100822 1.783341 0.000000 25 H 2.742925 1.105303 1.777583 1.770240 0.000000 26 H 2.462016 2.141712 2.563927 3.077785 2.414002 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.734417 1.533031 0.233301 2 6 0 0.590137 2.231825 0.031654 3 6 0 1.663431 1.668281 -0.536046 4 6 0 1.704916 0.261398 -1.083098 5 6 0 0.460049 -0.550833 -0.697406 6 6 0 -0.825242 0.293269 -0.686598 7 6 0 -2.091284 -0.548340 -0.538050 8 8 0 -2.138285 -1.753156 -0.638612 9 8 0 -3.236819 0.213183 -0.402443 10 1 0 -3.883741 -0.528186 -0.418571 11 1 0 -0.912686 0.686957 -1.720820 12 6 0 0.872482 -1.211222 0.614198 13 8 0 2.230780 -1.196050 0.711882 14 6 0 2.817207 -0.576093 -0.427131 15 1 0 3.171546 -1.374425 -1.109516 16 1 0 3.690327 0.018409 -0.105504 17 8 0 0.154939 -1.697253 1.453888 18 1 0 0.346921 -1.388106 -1.414448 19 1 0 1.843318 0.320201 -2.180214 20 1 0 2.583182 2.256565 -0.635312 21 1 0 0.661026 3.262440 0.397221 22 6 0 -0.958689 1.280062 1.736159 23 1 0 -1.878758 0.702385 1.927890 24 1 0 -0.116497 0.742537 2.198315 25 1 0 -1.057319 2.240113 2.274926 26 1 0 -1.523765 2.239053 -0.093583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0656710 0.6414968 0.5273313 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 959.5165075405 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.38D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000590 0.000943 -0.004122 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -689.183226500 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.009937434 0.004820547 -0.000214634 2 6 0.001933475 0.000926857 0.004021350 3 6 -0.005533288 0.001584534 0.002550687 4 6 -0.003536304 0.005797012 0.003955428 5 6 0.007255657 0.006081545 -0.001754934 6 6 0.001507324 0.004717515 -0.001455195 7 6 -0.005619236 0.002886559 0.008571525 8 8 -0.003410880 0.001955212 -0.001133194 9 8 0.026060879 -0.010292345 -0.000022622 10 1 -0.013107323 0.003968768 -0.001717190 11 1 -0.001860058 -0.004506505 -0.000740219 12 6 -0.004840216 -0.001835408 -0.009714689 13 8 -0.001866425 -0.009020066 -0.003994014 14 6 0.012153347 0.006896127 0.011325511 15 1 -0.006059086 -0.001241345 0.000845663 16 1 0.000930032 0.000699477 -0.007233825 17 8 0.002572786 0.000223561 0.007864456 18 1 -0.006359186 -0.001312918 -0.000459254 19 1 0.000658564 -0.006464807 -0.001326739 20 1 0.001431023 -0.000227126 -0.004033900 21 1 0.003625737 -0.000787234 -0.002776693 22 6 -0.004293231 -0.009849512 -0.003774080 23 1 0.000023512 0.001457046 0.005737870 24 1 -0.001860680 0.004885953 -0.003407153 25 1 0.005095533 0.002556090 -0.000800018 26 1 0.005035473 -0.003919537 -0.000314138 ------------------------------------------------------------------- Cartesian Forces: Max 0.026060879 RMS 0.005778052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024746097 RMS 0.003118085 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-02 DEPred=-2.67D-02 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2005D-01 Trust test= 8.01D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00362 0.00491 0.00555 0.00783 Eigenvalues --- 0.00882 0.01116 0.01258 0.01279 0.01761 Eigenvalues --- 0.01992 0.02478 0.03190 0.03601 0.04024 Eigenvalues --- 0.04234 0.04658 0.04828 0.04947 0.05219 Eigenvalues --- 0.05328 0.05503 0.05744 0.05899 0.06230 Eigenvalues --- 0.06289 0.07412 0.08711 0.11104 0.11376 Eigenvalues --- 0.12539 0.15525 0.15955 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.17926 0.18769 0.19837 Eigenvalues --- 0.21194 0.22389 0.24682 0.24968 0.26213 Eigenvalues --- 0.27055 0.27506 0.27955 0.28627 0.28782 Eigenvalues --- 0.29693 0.30116 0.30427 0.31052 0.31160 Eigenvalues --- 0.31751 0.31765 0.31790 0.31846 0.31889 Eigenvalues --- 0.32072 0.32228 0.32362 0.33202 0.33274 Eigenvalues --- 0.40762 0.49497 0.50759 0.54590 0.56354 Eigenvalues --- 0.99242 0.99410 RFO step: Lambda=-5.52218173D-03 EMin= 2.77684671D-03 Quartic linear search produced a step of 0.45986. Iteration 1 RMS(Cart)= 0.07160552 RMS(Int)= 0.00507938 Iteration 2 RMS(Cart)= 0.00693264 RMS(Int)= 0.00025019 Iteration 3 RMS(Cart)= 0.00008938 RMS(Int)= 0.00023854 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85556 0.00105 0.00210 0.00358 0.00576 2.86133 R2 2.92234 0.00128 0.00173 0.00412 0.00587 2.92821 R3 2.91096 0.00193 0.00305 0.00490 0.00795 2.91890 R4 2.09444 -0.00595 -0.00840 -0.01399 -0.02239 2.07204 R5 2.52957 -0.00166 -0.00117 -0.00199 -0.00313 2.52644 R6 2.07081 -0.00447 -0.00711 -0.00844 -0.01555 2.05526 R7 2.85362 0.00161 0.00265 0.00216 0.00476 2.85838 R8 2.07171 -0.00415 -0.00633 -0.00820 -0.01453 2.05717 R9 2.90193 0.00225 0.00287 0.00359 0.00633 2.90826 R10 2.90851 0.00258 0.00507 0.00545 0.01055 2.91906 R11 2.09263 -0.00567 -0.00843 -0.01260 -0.02103 2.07160 R12 2.90588 -0.00222 -0.00124 -0.00859 -0.00981 2.89607 R13 2.88239 0.00420 0.00635 0.00945 0.01575 2.89814 R14 2.09408 -0.00579 -0.00827 -0.01344 -0.02170 2.07238 R15 2.88654 -0.00524 -0.00266 -0.02138 -0.02403 2.86251 R16 2.09772 -0.00468 -0.00694 -0.01050 -0.01744 2.08028 R17 2.28642 -0.00279 -0.00122 -0.00227 -0.00349 2.28292 R18 2.61204 -0.01176 0.00428 -0.04046 -0.03618 2.57586 R19 1.85963 -0.00356 0.00988 -0.02438 -0.01451 1.84512 R20 2.57360 0.00134 0.00005 0.00355 0.00360 2.57720 R21 2.28037 -0.00689 -0.00359 -0.00477 -0.00836 2.27201 R22 2.68952 0.00779 0.00740 0.01507 0.02252 2.71204 R23 2.09456 -0.00616 -0.00856 -0.01468 -0.02324 2.07132 R24 2.08660 -0.00702 -0.01088 -0.01489 -0.02577 2.06083 R25 2.08470 -0.00582 -0.00869 -0.01254 -0.02123 2.06347 R26 2.08025 -0.00602 -0.00980 -0.01168 -0.02148 2.05877 R27 2.08872 -0.00541 -0.00823 -0.01158 -0.01981 2.06891 A1 1.92073 -0.00270 -0.00558 -0.00992 -0.01571 1.90502 A2 1.91108 0.00201 0.00508 0.01973 0.02498 1.93606 A3 1.86538 0.00138 0.00365 0.01182 0.01533 1.88070 A4 2.02655 0.00070 0.00276 0.00159 0.00438 2.03094 A5 1.86860 0.00012 -0.00141 -0.01366 -0.01505 1.85355 A6 1.86363 -0.00143 -0.00446 -0.00941 -0.01407 1.84956 A7 2.17091 0.00177 0.00377 0.00988 0.01368 2.18458 A8 2.03433 -0.00179 -0.00398 -0.00939 -0.01338 2.02094 A9 2.07780 0.00001 0.00020 -0.00044 -0.00026 2.07754 A10 2.17475 0.00039 0.00125 0.00052 0.00162 2.17636 A11 2.07736 0.00090 0.00181 0.00549 0.00730 2.08466 A12 2.03096 -0.00129 -0.00307 -0.00572 -0.00879 2.02216 A13 1.96008 -0.00130 -0.00320 -0.00616 -0.00941 1.95067 A14 1.95240 0.00207 0.00649 0.01007 0.01657 1.96897 A15 1.88901 0.00070 0.00227 0.02248 0.02501 1.91402 A16 1.76297 0.00024 -0.00042 -0.00257 -0.00305 1.75992 A17 1.95869 0.00024 0.00091 -0.00072 -0.00003 1.95866 A18 1.93994 -0.00200 -0.00632 -0.02578 -0.03221 1.90774 A19 1.97034 -0.00002 0.00096 0.00047 0.00151 1.97185 A20 1.79854 0.00026 -0.00148 -0.00431 -0.00604 1.79250 A21 1.89639 0.00097 0.00308 0.02512 0.02827 1.92467 A22 2.04612 -0.00060 0.00033 -0.01050 -0.01013 2.03599 A23 1.91131 -0.00101 -0.00391 -0.01604 -0.02004 1.89128 A24 1.83060 0.00063 0.00154 0.00954 0.01090 1.84150 A25 1.97704 0.00211 0.00459 0.01189 0.01645 1.99349 A26 2.01810 -0.00002 -0.00201 0.00177 -0.00009 2.01801 A27 1.84888 -0.00125 -0.00385 -0.01555 -0.01965 1.82923 A28 1.97253 -0.00229 -0.00120 -0.02198 -0.02324 1.94929 A29 1.82758 0.00056 0.00130 0.01696 0.01848 1.84606 A30 1.79335 0.00089 0.00082 0.00898 0.00990 1.80325 A31 2.18067 0.00523 0.01187 0.01428 0.02478 2.20545 A32 1.97457 -0.00381 0.01079 -0.03544 -0.02603 1.94854 A33 2.12301 -0.00132 -0.02185 0.02937 0.00614 2.12915 A34 1.69930 0.02475 0.12882 0.00953 0.13835 1.83765 A35 1.90343 0.00015 0.00161 -0.00255 -0.00105 1.90239 A36 2.22933 0.00515 0.00935 0.01519 0.02455 2.25388 A37 2.15033 -0.00530 -0.01100 -0.01277 -0.02375 2.12658 A38 1.93735 -0.00062 -0.00144 -0.00107 -0.00251 1.93484 A39 1.85494 -0.00086 -0.00086 -0.00570 -0.00680 1.84815 A40 1.93967 0.00062 0.00272 0.00957 0.01224 1.95191 A41 1.98518 0.00047 0.00050 -0.00240 -0.00215 1.98303 A42 1.88671 0.00124 0.00397 0.01477 0.01883 1.90554 A43 1.90417 -0.00136 -0.00522 -0.02239 -0.02778 1.87639 A44 1.89055 -0.00010 -0.00100 0.00618 0.00523 1.89578 A45 1.95733 -0.00132 -0.00124 -0.01351 -0.01486 1.94247 A46 1.95886 0.00042 0.00192 0.00303 0.00498 1.96383 A47 1.92400 -0.00234 -0.00466 -0.01167 -0.01642 1.90758 A48 1.88537 0.00031 -0.00063 0.00127 0.00065 1.88602 A49 1.87098 0.00150 0.00169 0.00563 0.00710 1.87808 A50 1.86268 0.00168 0.00322 0.01705 0.02032 1.88299 D1 -0.31834 0.00005 0.00069 0.03216 0.03284 -0.28550 D2 2.84239 0.00038 0.00131 0.02929 0.03051 2.87290 D3 1.92919 0.00046 0.00396 0.04166 0.04552 1.97471 D4 -1.19326 0.00079 0.00458 0.03879 0.04319 -1.15008 D5 -2.34155 0.00053 0.00319 0.04687 0.05036 -2.29119 D6 0.81918 0.00087 0.00381 0.04400 0.04802 0.86720 D7 0.77712 0.00028 -0.00150 -0.01907 -0.02050 0.75662 D8 3.09360 -0.00100 -0.00056 -0.03801 -0.03853 3.05506 D9 -1.21649 -0.00072 -0.00310 -0.03612 -0.03906 -1.25555 D10 -1.40575 -0.00072 -0.00587 -0.03879 -0.04460 -1.45034 D11 0.91073 -0.00199 -0.00493 -0.05772 -0.06263 0.84810 D12 2.88383 -0.00171 -0.00746 -0.05583 -0.06316 2.82068 D13 2.79830 0.00058 -0.00087 -0.01777 -0.01854 2.77976 D14 -1.16841 -0.00070 0.00007 -0.03671 -0.03658 -1.20498 D15 0.80470 -0.00042 -0.00247 -0.03482 -0.03710 0.76759 D16 -3.06556 0.00069 0.00021 -0.04317 -0.04303 -3.10860 D17 -0.93938 0.00043 -0.00011 -0.04920 -0.04944 -0.98882 D18 1.13439 0.00124 0.00207 -0.03359 -0.03174 1.10265 D19 -0.87778 -0.00071 -0.00092 -0.03861 -0.03943 -0.91721 D20 1.24841 -0.00098 -0.00125 -0.04464 -0.04584 1.20257 D21 -2.96101 -0.00016 0.00093 -0.02904 -0.02814 -2.98916 D22 1.20406 -0.00117 -0.00426 -0.06191 -0.06600 1.13806 D23 -2.95294 -0.00143 -0.00459 -0.06794 -0.07241 -3.02534 D24 -0.87917 -0.00062 -0.00241 -0.05233 -0.05471 -0.93388 D25 0.02123 0.00060 0.00170 -0.02173 -0.02023 0.00101 D26 -3.13797 0.00057 0.00138 -0.00129 0.00002 -3.13795 D27 -3.13994 0.00025 0.00103 -0.01888 -0.01795 3.12530 D28 -0.01596 0.00021 0.00071 0.00156 0.00230 -0.01366 D29 -0.17891 0.00038 -0.00008 0.00348 0.00329 -0.17562 D30 -2.14714 -0.00039 -0.00163 0.00424 0.00274 -2.14440 D31 1.99300 0.00030 0.00056 0.01463 0.01497 2.00797 D32 2.97986 0.00040 0.00019 -0.01657 -0.01644 2.96342 D33 1.01164 -0.00037 -0.00136 -0.01582 -0.01700 0.99464 D34 -1.13141 0.00032 0.00082 -0.00542 -0.00477 -1.13618 D35 0.63818 -0.00103 -0.00234 0.00433 0.00204 0.64022 D36 -1.58588 -0.00046 -0.00228 0.02020 0.01797 -1.56792 D37 2.76191 -0.00165 -0.00450 0.00198 -0.00237 2.75954 D38 2.72094 0.00094 0.00359 0.01185 0.01541 2.73636 D39 0.49688 0.00152 0.00365 0.02772 0.03134 0.52822 D40 -1.43851 0.00032 0.00143 0.00950 0.01100 -1.42751 D41 -1.49467 -0.00116 -0.00362 -0.02003 -0.02374 -1.51841 D42 2.56445 -0.00058 -0.00357 -0.00416 -0.00781 2.55664 D43 0.62906 -0.00177 -0.00579 -0.02238 -0.02815 0.60091 D44 1.57101 -0.00153 -0.00503 -0.02447 -0.02956 1.54145 D45 -2.66350 -0.00023 0.00063 -0.00509 -0.00445 -2.66795 D46 -0.52441 0.00047 0.00176 0.00864 0.01040 -0.51401 D47 -0.51726 -0.00108 -0.00399 -0.02035 -0.02428 -0.54155 D48 1.53142 0.00022 0.00168 -0.00097 0.00083 1.53225 D49 -2.61268 0.00092 0.00280 0.01276 0.01567 -2.59700 D50 -2.59836 -0.00061 -0.00199 -0.00677 -0.00903 -2.60739 D51 -0.54968 0.00069 0.00367 0.01261 0.01608 -0.53360 D52 1.58941 0.00139 0.00480 0.02634 0.03093 1.62034 D53 -0.97348 -0.00047 0.00009 -0.00185 -0.00168 -0.97516 D54 2.97140 -0.00025 -0.00034 0.00572 0.00547 2.97687 D55 1.03288 -0.00059 -0.00150 -0.00448 -0.00574 1.02714 D56 1.11281 -0.00060 -0.00089 -0.01551 -0.01643 1.09638 D57 -1.22549 -0.00038 -0.00132 -0.00794 -0.00929 -1.23478 D58 3.11917 -0.00072 -0.00248 -0.01814 -0.02049 3.09868 D59 -3.08878 -0.00097 -0.00171 -0.02285 -0.02446 -3.11323 D60 0.85611 -0.00075 -0.00214 -0.01528 -0.01731 0.83879 D61 -1.08242 -0.00109 -0.00330 -0.02547 -0.02852 -1.11094 D62 -0.33326 -0.00092 -0.00280 -0.02598 -0.02876 -0.36203 D63 2.82289 -0.00052 0.00064 -0.01594 -0.01515 2.80774 D64 -2.50859 -0.00072 -0.00308 -0.01651 -0.01971 -2.52830 D65 0.64756 -0.00032 0.00036 -0.00647 -0.00609 0.64147 D66 1.65054 0.00048 0.00057 0.00345 0.00406 1.65460 D67 -1.47650 0.00088 0.00400 0.01349 0.01768 -1.45882 D68 -2.52339 -0.00106 -0.00481 -0.08784 -0.09255 -2.61594 D69 0.72369 -0.00201 -0.01122 -0.17687 -0.18840 0.53529 D70 -0.20483 -0.00030 -0.00120 -0.09111 -0.09207 -0.29690 D71 3.04225 -0.00125 -0.00761 -0.18015 -0.18792 2.85433 D72 1.75474 -0.00011 0.00027 -0.07562 -0.07508 1.67967 D73 -1.28136 -0.00106 -0.00614 -0.16465 -0.17093 -1.45228 D74 3.04805 0.00147 0.00752 0.07897 0.08586 3.13391 D75 0.00802 0.00010 -0.00129 -0.00589 -0.00654 0.00147 D76 0.00045 0.00016 0.00026 0.01347 0.01374 0.01419 D77 3.12828 -0.00012 -0.00288 0.00426 0.00177 3.13006 D78 0.33690 0.00053 0.00219 0.00433 0.00640 0.34330 D79 -1.74673 -0.00037 -0.00258 -0.01149 -0.01419 -1.76092 D80 2.48411 -0.00020 -0.00077 -0.01484 -0.01538 2.46872 Item Value Threshold Converged? Maximum Force 0.024746 0.000450 NO RMS Force 0.003118 0.000300 NO Maximum Displacement 0.430438 0.001800 NO RMS Displacement 0.073371 0.001200 NO Predicted change in Energy=-4.246649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004283 0.020175 -0.003498 2 6 0 0.012647 -0.014558 1.510229 3 6 0 1.109623 -0.012917 2.274450 4 6 0 2.526620 0.025362 1.746643 5 6 0 2.574047 -0.187247 0.223154 6 6 0 1.398552 0.468728 -0.509359 7 6 0 1.590098 0.441998 -2.011736 8 8 0 2.627948 0.245839 -2.598101 9 8 0 0.422334 0.684118 -2.671815 10 1 0 0.651475 0.652681 -3.620421 11 1 0 1.454782 1.540758 -0.265573 12 6 0 2.698164 -1.710795 0.098978 13 8 0 3.173161 -2.214771 1.273849 14 6 0 3.379337 -1.167297 2.232986 15 1 0 4.445992 -0.917662 2.269874 16 1 0 3.077658 -1.551263 3.208101 17 8 0 2.466795 -2.416474 -0.846537 18 1 0 3.506611 0.217451 -0.188181 19 1 0 3.007983 0.962492 2.049679 20 1 0 1.007090 -0.043136 3.357798 21 1 0 -0.963398 -0.059153 1.987942 22 6 0 -0.542421 -1.303251 -0.582723 23 1 0 -0.520074 -1.297525 -1.674420 24 1 0 0.017011 -2.172222 -0.237997 25 1 0 -1.584972 -1.430166 -0.273506 26 1 0 -0.700082 0.800146 -0.316196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514149 0.000000 3 C 2.532177 1.336934 0.000000 4 C 3.070049 2.525380 1.512589 0.000000 5 C 2.588066 2.871786 2.526410 1.538984 0.000000 6 C 1.549543 2.496605 2.839904 2.560986 1.532536 7 C 2.593408 3.886005 4.336957 3.895647 2.521674 8 O 3.696824 4.877087 5.110188 4.351514 2.854811 9 O 2.781277 4.259752 5.042198 4.938091 3.710794 10 H 3.728412 5.213145 5.949994 5.719709 4.378908 11 H 2.117736 2.766267 2.997459 2.737567 2.116036 12 C 3.203710 3.475752 3.184169 2.399681 1.533631 13 O 4.082693 3.858194 3.179238 2.379023 2.360879 14 C 4.219353 3.631224 2.546746 1.544699 2.376639 15 H 5.077060 4.587723 3.456869 2.201603 2.868230 16 H 4.714808 3.826032 2.666716 2.219290 3.320252 17 O 3.565381 4.164900 4.166481 3.562405 2.474913 18 H 3.512738 3.891814 3.444296 2.177344 1.096655 19 H 3.758419 3.196510 2.146094 1.096246 2.201453 20 H 3.508267 2.098391 1.088608 2.215735 3.507437 21 H 2.215521 1.087595 2.093237 3.499370 3.955301 22 C 1.544618 2.519778 3.543678 4.075558 3.406946 23 H 2.191635 3.474448 4.460909 4.768232 3.795667 24 H 2.204939 2.777017 3.488379 3.881534 3.269743 25 H 2.168438 2.781734 3.970078 4.806740 4.369092 26 H 1.096478 2.123100 3.263059 3.907326 3.462046 6 7 8 9 10 6 C 0.000000 7 C 1.514774 0.000000 8 O 2.433914 1.208070 0.000000 9 O 2.382354 1.363084 2.249945 0.000000 10 H 3.204789 1.874371 2.262102 0.976395 0.000000 11 H 1.100837 2.067528 2.914416 2.754956 3.562161 12 C 2.609480 3.212078 3.332804 4.311880 4.858898 13 O 3.678346 4.512159 4.619941 5.615948 6.207661 14 C 3.757731 4.879433 5.089296 6.019026 6.709391 15 H 4.351218 5.323250 5.325054 6.570830 7.180523 16 H 4.551842 5.782095 6.094571 6.827963 7.574460 17 O 3.095032 3.208918 3.190902 4.138253 4.517691 18 H 2.147139 2.654957 2.565261 3.987352 4.485699 19 H 3.063127 4.333175 4.718037 5.390322 6.148101 20 H 3.920478 5.422836 6.179273 6.101399 7.021835 21 H 3.477640 4.771679 5.832887 4.917931 5.879478 22 C 2.629196 3.104128 4.063578 3.040509 3.805084 23 H 2.856246 2.755458 3.625631 2.410361 2.993785 24 H 2.992810 3.529151 4.270141 3.774446 4.452350 25 H 3.544410 4.075232 5.095236 3.775098 4.532305 26 H 2.133405 2.871942 4.073098 2.611938 3.573004 11 12 13 14 15 11 H 0.000000 12 C 3.500214 0.000000 13 O 4.407567 1.363794 0.000000 14 C 4.156954 2.305075 1.435150 0.000000 15 H 4.628137 2.897714 2.072356 1.096098 0.000000 16 H 4.925518 3.136257 2.047119 1.090545 1.775966 17 O 4.125697 1.202295 2.244030 3.446250 3.984429 18 H 2.442772 2.110493 2.857346 2.792092 2.865825 19 H 2.847317 3.323806 3.274783 2.169680 2.377254 20 H 3.979694 4.032459 3.708194 2.855958 3.711390 21 H 3.672280 4.438822 4.718870 4.488583 5.484343 22 C 3.489670 3.336496 4.252443 4.829792 5.759362 23 H 3.733732 3.697674 4.813898 5.521792 6.353232 24 H 3.981730 2.741359 3.499824 4.291954 5.242061 25 H 4.250478 4.308452 5.064557 5.567402 6.565361 26 H 2.279147 4.245618 5.159455 5.197194 6.010050 16 17 18 19 20 16 H 0.000000 17 O 4.190684 0.000000 18 H 3.853191 2.907269 0.000000 19 H 2.768711 4.483120 2.410754 0.000000 20 H 2.565952 5.043799 4.346203 2.593461 0.000000 21 H 4.477199 5.035619 4.979257 4.101151 2.399913 22 C 5.247555 3.219355 4.343140 4.966740 4.417758 23 H 6.070179 3.295273 4.551730 5.605691 5.406380 24 H 4.650671 2.536025 4.229696 4.899572 4.294532 25 H 5.820342 4.209274 5.352209 5.676023 4.672152 26 H 5.676364 4.544999 4.248787 4.401530 4.138091 21 22 23 24 25 21 H 0.000000 22 C 2.886750 0.000000 23 H 3.891401 1.091941 0.000000 24 H 3.221966 1.089454 1.765465 0.000000 25 H 2.716649 1.094822 1.764699 1.765859 0.000000 26 H 2.473213 2.126070 2.505473 3.058645 2.399821 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.776283 1.537195 0.155161 2 6 0 0.561192 2.228647 -0.005154 3 6 0 1.656934 1.673102 -0.532519 4 6 0 1.736620 0.256907 -1.057843 5 6 0 0.483493 -0.558508 -0.692821 6 6 0 -0.804255 0.271157 -0.737839 7 6 0 -2.036187 -0.599629 -0.601403 8 8 0 -2.088115 -1.796516 -0.756965 9 8 0 -3.138528 0.135500 -0.281359 10 1 0 -3.870006 -0.508741 -0.224418 11 1 0 -0.877387 0.654488 -1.767184 12 6 0 0.861431 -1.169185 0.662265 13 8 0 2.219348 -1.163420 0.788611 14 6 0 2.837532 -0.577343 -0.366385 15 1 0 3.213850 -1.375022 -1.017171 16 1 0 3.683392 0.017271 -0.019621 17 8 0 0.147040 -1.627136 1.513993 18 1 0 0.370827 -1.408613 -1.376401 19 1 0 1.919860 0.274061 -2.138530 20 1 0 2.573376 2.256780 -0.599770 21 1 0 0.611408 3.252207 0.359077 22 6 0 -1.115508 1.331289 1.647935 23 1 0 -2.063472 0.803278 1.770022 24 1 0 -0.345919 0.770479 2.177212 25 1 0 -1.214948 2.307100 2.134288 26 1 0 -1.548761 2.207493 -0.240115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0659450 0.6478163 0.5332223 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 961.8267911815 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999855 0.011558 0.010427 -0.006850 Ang= 1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -689.186966226 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0090 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 -0.000727952 -0.001067031 0.000430412 2 6 0.001369931 -0.000350229 -0.001896908 3 6 0.001050181 0.000293058 -0.000864152 4 6 -0.000119529 -0.001050209 -0.000698064 5 6 0.000065886 0.000685787 0.002439768 6 6 0.000033630 0.001810723 0.000353852 7 6 -0.006894981 -0.008399692 -0.004795350 8 8 0.003236356 0.003493350 0.000788922 9 8 0.004394289 0.003073202 -0.000932408 10 1 -0.000510478 0.000414381 -0.000020229 11 1 0.001282140 0.000783288 0.001234915 12 6 0.001100106 0.000020790 -0.000407684 13 8 0.000830061 -0.001019655 -0.000653457 14 6 -0.001851905 0.001365522 0.001691259 15 1 0.000617811 0.000050298 -0.001171508 16 1 -0.000636994 -0.000533135 0.001717513 17 8 -0.001277762 0.000199861 -0.001312724 18 1 0.000596878 0.000145450 -0.000391775 19 1 0.000524819 0.001187407 0.000086964 20 1 -0.000230158 0.000018420 0.000862059 21 1 -0.001101938 -0.000475298 0.000602784 22 6 -0.000995487 -0.001403940 0.000820915 23 1 -0.000334225 0.000676358 0.000338688 24 1 0.001084406 -0.000820257 0.000657678 25 1 -0.000984747 -0.000133390 0.000969949 26 1 -0.000520337 0.001034940 0.000148581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399692 RMS 0.001805441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004973646 RMS 0.001273137 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.74D-03 DEPred=-4.25D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 8.4853D-01 1.4439D+00 Trust test= 8.81D-01 RLast= 4.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00387 0.00492 0.00566 0.00855 Eigenvalues --- 0.00911 0.01122 0.01259 0.01295 0.01765 Eigenvalues --- 0.02005 0.02500 0.03222 0.03564 0.04022 Eigenvalues --- 0.04264 0.04692 0.04938 0.05092 0.05261 Eigenvalues --- 0.05287 0.05616 0.05673 0.05959 0.06207 Eigenvalues --- 0.06235 0.07473 0.08542 0.11035 0.11379 Eigenvalues --- 0.12249 0.14438 0.15812 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16761 0.18852 0.19776 Eigenvalues --- 0.20157 0.22325 0.24850 0.25717 0.26205 Eigenvalues --- 0.26764 0.27538 0.27690 0.28091 0.28785 Eigenvalues --- 0.29613 0.30009 0.30440 0.31139 0.31738 Eigenvalues --- 0.31765 0.31789 0.31821 0.31878 0.32052 Eigenvalues --- 0.32164 0.32282 0.32725 0.33271 0.33475 Eigenvalues --- 0.40575 0.49510 0.50683 0.54574 0.56408 Eigenvalues --- 0.99373 0.99494 RFO step: Lambda=-3.55987481D-03 EMin= 2.74504011D-03 Quartic linear search produced a step of -0.16131. Iteration 1 RMS(Cart)= 0.07061332 RMS(Int)= 0.00445484 Iteration 2 RMS(Cart)= 0.00606475 RMS(Int)= 0.00208037 Iteration 3 RMS(Cart)= 0.00003959 RMS(Int)= 0.00208014 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00208014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86133 -0.00116 -0.00093 0.00049 -0.00043 2.86090 R2 2.92821 0.00388 -0.00095 0.01428 0.01332 2.94153 R3 2.91890 0.00083 -0.00128 0.00695 0.00567 2.92457 R4 2.07204 0.00103 0.00361 -0.01021 -0.00659 2.06545 R5 2.52644 -0.00044 0.00050 -0.00200 -0.00147 2.52497 R6 2.05526 0.00127 0.00251 -0.00580 -0.00330 2.05196 R7 2.85838 -0.00140 -0.00077 -0.00018 -0.00094 2.85744 R8 2.05717 0.00088 0.00234 -0.00620 -0.00385 2.05332 R9 2.90826 -0.00040 -0.00102 0.00223 0.00121 2.90946 R10 2.91906 -0.00044 -0.00170 0.00547 0.00373 2.92278 R11 2.07160 0.00127 0.00339 -0.00881 -0.00542 2.06618 R12 2.89607 0.00115 0.00158 -0.00355 -0.00197 2.89410 R13 2.89814 -0.00024 -0.00254 0.00788 0.00537 2.90351 R14 2.07238 0.00071 0.00350 -0.01065 -0.00715 2.06523 R15 2.86251 0.00497 0.00388 0.00030 0.00417 2.86668 R16 2.08028 0.00110 0.00281 -0.00717 -0.00436 2.07592 R17 2.28292 0.00183 0.00056 -0.00049 0.00008 2.28300 R18 2.57586 -0.00225 0.00584 -0.02432 -0.01849 2.55737 R19 1.84512 -0.00011 0.00234 -0.00823 -0.00589 1.83922 R20 2.57720 0.00111 -0.00058 0.00367 0.00311 2.58030 R21 2.27201 0.00116 0.00135 -0.00390 -0.00255 2.26946 R22 2.71204 0.00195 -0.00363 0.01702 0.01337 2.72541 R23 2.07132 0.00057 0.00375 -0.01188 -0.00813 2.06319 R24 2.06083 0.00190 0.00416 -0.00991 -0.00576 2.05507 R25 2.06347 -0.00034 0.00342 -0.01311 -0.00969 2.05378 R26 2.05877 0.00142 0.00347 -0.00877 -0.00530 2.05347 R27 2.06891 0.00123 0.00319 -0.00825 -0.00505 2.06386 A1 1.90502 -0.00024 0.00253 -0.01646 -0.01390 1.89112 A2 1.93606 -0.00287 -0.00403 -0.00345 -0.00737 1.92868 A3 1.88070 0.00047 -0.00247 0.00500 0.00252 1.88323 A4 2.03094 0.00305 -0.00071 0.01809 0.01731 2.04825 A5 1.85355 -0.00068 0.00243 -0.00396 -0.00160 1.85195 A6 1.84956 0.00027 0.00227 0.00095 0.00319 1.85275 A7 2.18458 0.00090 -0.00221 0.01076 0.00853 2.19311 A8 2.02094 -0.00039 0.00216 -0.00885 -0.00671 2.01424 A9 2.07754 -0.00051 0.00004 -0.00208 -0.00205 2.07549 A10 2.17636 0.00008 -0.00026 0.00155 0.00124 2.17760 A11 2.08466 -0.00019 -0.00118 0.00299 0.00178 2.08644 A12 2.02216 0.00011 0.00142 -0.00459 -0.00320 2.01896 A13 1.95067 0.00029 0.00152 -0.00543 -0.00395 1.94672 A14 1.96897 -0.00083 -0.00267 0.00538 0.00271 1.97168 A15 1.91402 0.00013 -0.00403 0.01378 0.00974 1.92377 A16 1.75992 0.00043 0.00049 0.00081 0.00133 1.76125 A17 1.95866 -0.00045 0.00000 -0.00208 -0.00204 1.95662 A18 1.90774 0.00043 0.00520 -0.01412 -0.00893 1.89881 A19 1.97185 0.00079 -0.00024 0.00353 0.00324 1.97509 A20 1.79250 0.00062 0.00097 0.00131 0.00233 1.79483 A21 1.92467 -0.00046 -0.00456 0.01499 0.01045 1.93512 A22 2.03599 -0.00119 0.00163 -0.01166 -0.01004 2.02595 A23 1.89128 0.00004 0.00323 -0.01122 -0.00800 1.88327 A24 1.84150 0.00017 -0.00176 0.00536 0.00353 1.84503 A25 1.99349 -0.00163 -0.00265 0.00220 -0.00050 1.99300 A26 2.01801 0.00443 0.00001 0.02817 0.02825 2.04626 A27 1.82923 -0.00004 0.00317 -0.00913 -0.00599 1.82323 A28 1.94929 -0.00228 0.00375 -0.01894 -0.01531 1.93397 A29 1.84606 0.00007 -0.00298 -0.00681 -0.00986 1.83620 A30 1.80325 -0.00064 -0.00160 0.00175 0.00001 1.80326 A31 2.20545 -0.00456 -0.00400 -0.00252 -0.02119 2.18426 A32 1.94854 0.00480 0.00420 -0.00057 -0.01111 1.93743 A33 2.12915 -0.00028 -0.00099 0.00049 -0.01586 2.11329 A34 1.83765 0.00105 -0.02232 0.08412 0.06180 1.89946 A35 1.90239 -0.00023 0.00017 -0.00094 -0.00081 1.90158 A36 2.25388 -0.00124 -0.00396 0.01011 0.00600 2.25988 A37 2.12658 0.00148 0.00383 -0.00854 -0.00486 2.12172 A38 1.93484 -0.00034 0.00040 -0.00076 -0.00031 1.93453 A39 1.84815 -0.00018 0.00110 -0.00303 -0.00192 1.84623 A40 1.95191 -0.00025 -0.00197 0.00270 0.00071 1.95262 A41 1.98303 0.00011 0.00035 0.00149 0.00187 1.98490 A42 1.90554 -0.00061 -0.00304 0.00131 -0.00172 1.90381 A43 1.87639 0.00050 0.00448 -0.01070 -0.00619 1.87020 A44 1.89578 0.00041 -0.00084 0.00730 0.00643 1.90222 A45 1.94247 -0.00045 0.00240 -0.01012 -0.00774 1.93473 A46 1.96383 -0.00054 -0.00080 -0.00009 -0.00090 1.96293 A47 1.90758 -0.00031 0.00265 -0.01143 -0.00880 1.89878 A48 1.88602 0.00067 -0.00010 0.00467 0.00456 1.89057 A49 1.87808 0.00041 -0.00115 0.00639 0.00523 1.88331 A50 1.88299 0.00029 -0.00328 0.01173 0.00844 1.89144 D1 -0.28550 -0.00081 -0.00530 -0.00035 -0.00566 -0.29116 D2 2.87290 -0.00049 -0.00492 0.01122 0.00628 2.87917 D3 1.97471 0.00082 -0.00734 0.00794 0.00069 1.97541 D4 -1.15008 0.00113 -0.00697 0.01952 0.01263 -1.13745 D5 -2.29119 -0.00013 -0.00812 0.01011 0.00199 -2.28920 D6 0.86720 0.00018 -0.00775 0.02169 0.01393 0.88113 D7 0.75662 -0.00034 0.00331 0.00888 0.01214 0.76876 D8 3.05506 -0.00094 0.00622 0.01150 0.01778 3.07284 D9 -1.25555 0.00043 0.00630 0.02168 0.02795 -1.22760 D10 -1.45034 0.00137 0.00719 0.01355 0.02073 -1.42961 D11 0.84810 0.00078 0.01010 0.01617 0.02637 0.87447 D12 2.82068 0.00214 0.01019 0.02635 0.03654 2.85722 D13 2.77976 -0.00027 0.00299 0.00454 0.00750 2.78725 D14 -1.20498 -0.00087 0.00590 0.00716 0.01313 -1.19185 D15 0.76759 0.00050 0.00598 0.01734 0.02330 0.79090 D16 -3.10860 -0.00044 0.00694 -0.05105 -0.04407 3.13052 D17 -0.98882 -0.00029 0.00798 -0.05240 -0.04439 -1.03321 D18 1.10265 -0.00047 0.00512 -0.04547 -0.04032 1.06233 D19 -0.91721 -0.00079 0.00636 -0.06202 -0.05571 -0.97292 D20 1.20257 -0.00063 0.00739 -0.06338 -0.05603 1.14653 D21 -2.98916 -0.00082 0.00454 -0.05644 -0.05195 -3.04111 D22 1.13806 0.00032 0.01065 -0.05576 -0.04509 1.09297 D23 -3.02534 0.00048 0.01168 -0.05711 -0.04542 -3.07076 D24 -0.93388 0.00029 0.00882 -0.05018 -0.04134 -0.97522 D25 0.00101 0.00025 0.00326 -0.01388 -0.01059 -0.00959 D26 -3.13795 0.00044 -0.00000 0.00866 0.00868 -3.12926 D27 3.12530 -0.00007 0.00289 -0.02586 -0.02295 3.10235 D28 -0.01366 0.00012 -0.00037 -0.00331 -0.00367 -0.01733 D29 -0.17562 0.00057 -0.00053 0.02161 0.02108 -0.15454 D30 -2.14440 0.00037 -0.00044 0.02071 0.02025 -2.12415 D31 2.00797 0.00029 -0.00241 0.02521 0.02280 2.03077 D32 2.96342 0.00038 0.00265 -0.00020 0.00247 2.96589 D33 0.99464 0.00018 0.00274 -0.00110 0.00164 0.99628 D34 -1.13618 0.00010 0.00077 0.00340 0.00419 -1.13198 D35 0.64022 -0.00015 -0.00033 -0.01077 -0.01111 0.62911 D36 -1.56792 0.00043 -0.00290 0.00067 -0.00221 -1.57013 D37 2.75954 0.00011 0.00038 -0.01195 -0.01157 2.74796 D38 2.73636 -0.00075 -0.00249 -0.00648 -0.00898 2.72738 D39 0.52822 -0.00017 -0.00505 0.00495 -0.00008 0.52813 D40 -1.42751 -0.00049 -0.00177 -0.00766 -0.00944 -1.43695 D41 -1.51841 -0.00020 0.00383 -0.02323 -0.01940 -1.53781 D42 2.55664 0.00037 0.00126 -0.01180 -0.01051 2.54613 D43 0.60091 0.00005 0.00454 -0.02441 -0.01987 0.58104 D44 1.54145 0.00067 0.00477 -0.00628 -0.00153 1.53992 D45 -2.66795 -0.00031 0.00072 -0.00509 -0.00439 -2.67234 D46 -0.51401 0.00012 -0.00168 0.00793 0.00624 -0.50777 D47 -0.54155 0.00046 0.00392 -0.00282 0.00110 -0.54044 D48 1.53225 -0.00052 -0.00013 -0.00162 -0.00176 1.53048 D49 -2.59700 -0.00009 -0.00253 0.01139 0.00887 -2.58813 D50 -2.60739 0.00058 0.00146 0.00487 0.00635 -2.60104 D51 -0.53360 -0.00040 -0.00259 0.00607 0.00349 -0.53011 D52 1.62034 0.00003 -0.00499 0.01909 0.01412 1.63446 D53 -0.97516 0.00076 0.00027 -0.00844 -0.00817 -0.98332 D54 2.97687 -0.00187 -0.00088 -0.03303 -0.03383 2.94304 D55 1.02714 -0.00010 0.00093 -0.02264 -0.02176 1.00538 D56 1.09638 0.00133 0.00265 -0.01268 -0.01003 1.08635 D57 -1.23478 -0.00130 0.00150 -0.03726 -0.03569 -1.27048 D58 3.09868 0.00048 0.00331 -0.02687 -0.02363 3.07505 D59 -3.11323 0.00080 0.00395 -0.02185 -0.01789 -3.13112 D60 0.83879 -0.00183 0.00279 -0.04643 -0.04355 0.79524 D61 -1.11094 -0.00005 0.00460 -0.03604 -0.03148 -1.14242 D62 -0.36203 0.00035 0.00464 -0.00358 0.00103 -0.36099 D63 2.80774 -0.00006 0.00244 -0.02968 -0.02733 2.78042 D64 -2.52830 -0.00039 0.00318 -0.00194 0.00128 -2.52702 D65 0.64147 -0.00081 0.00098 -0.02803 -0.02708 0.61439 D66 1.65460 0.00017 -0.00066 0.01559 0.01497 1.66957 D67 -1.45882 -0.00025 -0.00285 -0.01051 -0.01339 -1.47221 D68 -2.61594 -0.00120 0.01493 -0.16532 -0.14905 -2.76498 D69 0.53529 0.00338 0.03039 0.13998 0.16920 0.70449 D70 -0.29690 -0.00159 0.01485 -0.15362 -0.13757 -0.43447 D71 2.85433 0.00300 0.03031 0.15168 0.18068 3.03501 D72 1.67967 -0.00283 0.01211 -0.16869 -0.15535 1.52432 D73 -1.45228 0.00175 0.02757 0.13661 0.16289 -1.28939 D74 3.13391 -0.00246 -0.01385 -0.13391 -0.14705 2.98687 D75 0.00147 0.00192 0.00106 0.15599 0.15633 0.15780 D76 0.01419 -0.00008 -0.00222 0.00134 -0.00084 0.01335 D77 3.13006 0.00025 -0.00029 0.02551 0.02505 -3.12808 D78 0.34330 -0.00030 -0.00103 0.00061 -0.00044 0.34285 D79 -1.76092 0.00042 0.00229 -0.00157 0.00072 -1.76020 D80 2.46872 -0.00001 0.00248 -0.00498 -0.00254 2.46618 Item Value Threshold Converged? Maximum Force 0.004974 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.522770 0.001800 NO RMS Displacement 0.070739 0.001200 NO Predicted change in Energy=-2.262304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013323 -0.026341 -0.015360 2 6 0 0.013609 -0.009862 1.498232 3 6 0 1.112694 0.022438 2.257364 4 6 0 2.528020 0.036278 1.725313 5 6 0 2.563256 -0.211574 0.206181 6 6 0 1.383230 0.423357 -0.535349 7 6 0 1.609078 0.391433 -2.035087 8 8 0 2.688759 0.343126 -2.574981 9 8 0 0.514388 0.828522 -2.699942 10 1 0 0.738267 0.929319 -3.641740 11 1 0 1.433979 1.493960 -0.294512 12 6 0 2.675849 -1.741042 0.112381 13 8 0 3.155058 -2.223876 1.296294 14 6 0 3.376303 -1.152082 2.235615 15 1 0 4.441055 -0.911684 2.258506 16 1 0 3.074663 -1.516413 3.214865 17 8 0 2.411016 -2.471473 -0.803375 18 1 0 3.484963 0.180410 -0.231054 19 1 0 3.026591 0.969299 2.001668 20 1 0 1.016569 0.020009 3.339670 21 1 0 -0.957506 -0.054478 1.981984 22 6 0 -0.563876 -1.376879 -0.533102 23 1 0 -0.596102 -1.390630 -1.619351 24 1 0 0.029824 -2.223157 -0.198233 25 1 0 -1.584184 -1.505126 -0.165255 26 1 0 -0.720917 0.737776 -0.347114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513921 0.000000 3 C 2.536842 1.336155 0.000000 4 C 3.080956 2.525066 1.512090 0.000000 5 C 2.592711 2.865446 2.523141 1.539622 0.000000 6 C 1.556592 2.489778 2.834285 2.563390 1.531491 7 C 2.624122 3.897551 4.336783 3.887312 2.509453 8 O 3.740243 4.885908 5.092973 4.314224 2.838715 9 O 2.866401 4.310260 5.057927 4.925978 3.704756 10 H 3.824763 5.275084 5.980139 5.727653 4.408936 11 H 2.117528 2.737310 2.963220 2.720562 2.105898 12 C 3.191890 3.464836 3.186576 2.404635 1.536473 13 O 4.072865 3.848550 3.184467 2.384435 2.363881 14 C 4.221817 3.627135 2.550273 1.546670 2.379958 15 H 5.078955 4.581874 3.456959 2.200597 2.868505 16 H 4.710661 3.819237 2.670991 2.220007 3.319084 17 O 3.532288 4.135757 4.156123 3.563252 2.479824 18 H 3.511022 3.882902 3.441633 2.182633 1.092872 19 H 3.781636 3.207844 2.150564 1.093377 2.198388 20 H 3.509850 2.097072 1.086569 2.211537 3.502089 21 H 2.209447 1.085851 2.089852 3.496142 3.946381 22 C 1.547617 2.515659 3.543398 4.081332 3.418103 23 H 2.184881 3.463754 4.466056 4.794057 3.834616 24 H 2.204837 2.788715 3.499323 3.878925 3.260107 25 H 2.162609 2.748808 3.933914 4.781254 4.360332 26 H 1.092989 2.122215 3.264528 3.916969 3.463119 6 7 8 9 10 6 C 0.000000 7 C 1.516984 0.000000 8 O 2.423003 1.208111 0.000000 9 O 2.367385 1.353302 2.231393 0.000000 10 H 3.212731 1.904985 2.299134 0.973276 0.000000 11 H 1.098530 2.067806 2.845950 2.659803 3.465079 12 C 2.602891 3.208904 3.400858 4.379924 4.997847 13 O 3.674524 4.508658 4.668373 5.679804 6.337799 14 C 3.759333 4.872824 5.084309 6.039294 6.770138 15 H 4.351810 5.305954 5.292229 6.559973 7.205056 16 H 4.548379 5.774929 6.093367 6.858475 7.645481 17 O 3.083541 3.218144 3.337319 4.252545 4.734954 18 H 2.137498 2.611132 2.480809 3.916603 4.442745 19 H 3.071667 4.317251 4.631623 5.332553 6.089834 20 H 3.913170 5.420058 6.154976 6.114147 7.045877 21 H 3.470495 4.787802 5.849724 4.986642 5.955651 22 C 2.651806 3.178776 4.208007 3.274392 4.083841 23 H 2.895404 2.865555 3.835290 2.706566 3.354514 24 H 2.991553 3.564289 4.393708 3.975688 4.722048 25 H 3.558309 4.158140 5.242219 4.034174 4.838001 26 H 2.135820 2.897944 4.092069 2.658949 3.608389 11 12 13 14 15 11 H 0.000000 12 C 3.488988 0.000000 13 O 4.394892 1.365438 0.000000 14 C 4.144358 2.312062 1.442226 0.000000 15 H 4.620339 2.899938 2.074003 1.091793 0.000000 16 H 4.906110 3.136067 2.046431 1.087499 1.774075 17 O 4.115604 1.200947 2.241319 3.450801 3.991129 18 H 2.436385 2.112957 2.867441 2.805672 2.881786 19 H 2.843259 3.322404 3.272678 2.162703 2.367440 20 H 3.943861 4.033598 3.712619 2.856760 3.709996 21 H 3.646820 4.420542 4.699962 4.477830 5.473183 22 C 3.505719 3.323414 4.230196 4.820926 5.749679 23 H 3.767928 3.718514 4.823534 5.540547 6.374960 24 H 3.974654 2.707464 3.464202 4.274311 5.216750 25 H 4.256822 4.275584 5.011301 5.522250 6.521525 26 H 2.284329 4.230093 5.147363 5.198967 6.012980 16 17 18 19 20 16 H 0.000000 17 O 4.183159 0.000000 18 H 3.862888 2.917773 0.000000 19 H 2.766391 4.481753 2.411948 0.000000 20 H 2.571366 5.031579 4.343819 2.594531 0.000000 21 H 4.462694 4.994701 4.968726 4.113579 2.397046 22 C 5.225484 3.181378 4.348503 4.982073 4.409928 23 H 6.071242 3.297999 4.588096 5.639587 5.402083 24 H 4.628150 2.469399 4.209061 4.900199 4.303745 25 H 5.755883 4.159645 5.342435 5.663706 4.623251 26 H 5.672344 4.507378 4.244237 4.428791 4.138408 21 22 23 24 25 21 H 0.000000 22 C 2.868684 0.000000 23 H 3.858177 1.086814 0.000000 24 H 3.229759 1.086648 1.761948 0.000000 25 H 2.666034 1.092148 1.761763 1.766827 0.000000 26 H 2.471506 2.128619 2.482796 3.058252 2.410168 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.758355 1.548907 0.175184 2 6 0 0.572238 2.215996 -0.101351 3 6 0 1.633172 1.632992 -0.666891 4 6 0 1.685716 0.191041 -1.119035 5 6 0 0.445044 -0.592860 -0.653560 6 6 0 -0.837451 0.244043 -0.669831 7 6 0 -2.057732 -0.636014 -0.475782 8 8 0 -2.116768 -1.812334 -0.744701 9 8 0 -3.180142 0.110497 -0.356021 10 1 0 -3.953639 -0.479930 -0.375079 11 1 0 -0.940017 0.594006 -1.706062 12 6 0 0.879152 -1.136990 0.716192 13 8 0 2.243026 -1.136664 0.781527 14 6 0 2.814880 -0.615092 -0.435421 15 1 0 3.153674 -1.447169 -1.055807 16 1 0 3.674243 -0.011439 -0.153015 17 8 0 0.205894 -1.520216 1.633872 18 1 0 0.280922 -1.471400 -1.282528 19 1 0 1.822397 0.139439 -2.202607 20 1 0 2.546408 2.204434 -0.808620 21 1 0 0.651045 3.249827 0.221225 22 6 0 -0.996095 1.424627 1.699373 23 1 0 -1.955180 0.956349 1.904400 24 1 0 -0.220810 0.846468 2.194820 25 1 0 -1.011028 2.425633 2.135895 26 1 0 -1.547491 2.203614 -0.203299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0486188 0.6381469 0.5344952 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 959.4817081509 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.38D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999755 0.019033 -0.010973 0.002851 Ang= 2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -689.184098026 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0090 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 0.005212265 -0.001787538 0.001413642 2 6 -0.000196561 -0.000818137 -0.002130117 3 6 0.002807383 -0.000603219 -0.001336592 4 6 0.000644806 -0.003108305 -0.002323463 5 6 -0.001727529 -0.003135565 0.003121320 6 6 -0.003597379 -0.012639377 0.003245021 7 6 0.003648860 0.031725094 -0.002851620 8 8 0.005697634 -0.013415091 -0.001282675 9 8 -0.014781144 -0.007983250 0.000873426 10 1 0.004752732 -0.001129063 -0.000264622 11 1 0.000859315 0.001842284 -0.002250404 12 6 0.000508670 0.001956986 0.006245146 13 8 0.001693502 0.001822307 0.000342406 14 6 -0.005504231 -0.001036572 -0.003232729 15 1 0.002992990 0.000561842 -0.000929409 16 1 -0.000925641 -0.000848712 0.003600050 17 8 -0.000606410 -0.000172131 -0.005189888 18 1 0.002732498 0.001004854 -0.000448817 19 1 0.000486081 0.003208226 0.000592740 20 1 -0.000801688 0.000261200 0.002218803 21 1 -0.002211291 0.000121906 0.001676302 22 6 0.001797138 0.004443017 0.002721794 23 1 -0.000227203 0.000254367 -0.004833665 24 1 0.001337189 -0.002102376 0.000732659 25 1 -0.002557399 -0.000852489 0.000888783 26 1 -0.002034585 0.002429744 -0.000598089 ------------------------------------------------------------------- Cartesian Forces: Max 0.031725094 RMS 0.005166708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008701347 RMS 0.002115445 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.87D-03 DEPred=-2.26D-03 R=-1.27D+00 Trust test=-1.27D+00 RLast= 4.96D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00395 0.00506 0.00566 0.00860 Eigenvalues --- 0.01118 0.01256 0.01292 0.01766 0.01995 Eigenvalues --- 0.02451 0.03198 0.03558 0.03952 0.04141 Eigenvalues --- 0.04572 0.04743 0.05014 0.05115 0.05315 Eigenvalues --- 0.05476 0.05639 0.05702 0.06041 0.06221 Eigenvalues --- 0.06294 0.07469 0.08537 0.11013 0.11384 Eigenvalues --- 0.12457 0.14883 0.15771 0.15996 0.15999 Eigenvalues --- 0.16000 0.16009 0.16911 0.18707 0.19390 Eigenvalues --- 0.19998 0.22337 0.24035 0.24960 0.26205 Eigenvalues --- 0.26891 0.27329 0.27668 0.28070 0.28778 Eigenvalues --- 0.29372 0.29761 0.30432 0.31101 0.31401 Eigenvalues --- 0.31751 0.31775 0.31792 0.31848 0.31887 Eigenvalues --- 0.32076 0.32270 0.32372 0.33219 0.33276 Eigenvalues --- 0.40488 0.49505 0.50709 0.54575 0.56425 Eigenvalues --- 0.99381 0.99543 RFO step: Lambda=-9.44052289D-04 EMin= 2.75191918D-03 Quartic linear search produced a step of -0.71502. Iteration 1 RMS(Cart)= 0.04296978 RMS(Int)= 0.00206418 Iteration 2 RMS(Cart)= 0.00296776 RMS(Int)= 0.00025899 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00025889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86090 -0.00010 0.00031 -0.00291 -0.00261 2.85829 R2 2.94153 -0.00240 -0.00952 0.00914 -0.00037 2.94116 R3 2.92457 -0.00148 -0.00405 0.00108 -0.00297 2.92160 R4 2.06545 0.00320 0.00472 0.00486 0.00957 2.07502 R5 2.52497 0.00110 0.00105 -0.00016 0.00087 2.52584 R6 2.05196 0.00272 0.00236 0.00497 0.00733 2.05929 R7 2.85744 -0.00070 0.00067 -0.00406 -0.00339 2.85404 R8 2.05332 0.00228 0.00276 0.00366 0.00642 2.05974 R9 2.90946 -0.00135 -0.00086 -0.00212 -0.00299 2.90647 R10 2.92278 -0.00095 -0.00266 -0.00104 -0.00369 2.91910 R11 2.06618 0.00311 0.00388 0.00540 0.00927 2.07546 R12 2.89410 0.00215 0.00141 0.00478 0.00619 2.90028 R13 2.90351 -0.00254 -0.00384 -0.00316 -0.00702 2.89649 R14 2.06523 0.00284 0.00511 0.00373 0.00884 2.07407 R15 2.86668 0.00319 -0.00299 0.01625 0.01327 2.87995 R16 2.07592 0.00134 0.00312 0.00350 0.00662 2.08254 R17 2.28300 0.00620 -0.00005 0.00320 0.00315 2.28615 R18 2.55737 0.00487 0.01322 -0.00153 0.01169 2.56906 R19 1.83922 0.00123 0.00421 0.00040 0.00461 1.84384 R20 2.58030 -0.00032 -0.00222 0.00135 -0.00086 2.57944 R21 2.26946 0.00420 0.00182 0.00192 0.00374 2.27320 R22 2.72541 -0.00137 -0.00956 0.00360 -0.00593 2.71948 R23 2.06319 0.00302 0.00582 0.00351 0.00933 2.07252 R24 2.05507 0.00378 0.00412 0.00745 0.01157 2.06664 R25 2.05378 0.00483 0.00693 0.00281 0.00974 2.06352 R26 2.05347 0.00259 0.00379 0.00518 0.00897 2.06244 R27 2.06386 0.00279 0.00361 0.00499 0.00860 2.07246 A1 1.89112 0.00117 0.00994 -0.00136 0.00860 1.89972 A2 1.92868 0.00047 0.00527 -0.01504 -0.00988 1.91880 A3 1.88323 -0.00053 -0.00180 -0.00543 -0.00723 1.87600 A4 2.04825 -0.00138 -0.01238 0.01280 0.00047 2.04872 A5 1.85195 0.00008 0.00114 0.00253 0.00373 1.85568 A6 1.85275 0.00017 -0.00228 0.00608 0.00380 1.85655 A7 2.19311 -0.00067 -0.00610 0.00330 -0.00279 2.19033 A8 2.01424 0.00088 0.00480 -0.00063 0.00418 2.01842 A9 2.07549 -0.00020 0.00147 -0.00284 -0.00135 2.07413 A10 2.17760 -0.00024 -0.00088 0.00052 -0.00033 2.17727 A11 2.08644 -0.00049 -0.00127 -0.00192 -0.00316 2.08327 A12 2.01896 0.00073 0.00229 0.00127 0.00359 2.02255 A13 1.94672 0.00043 0.00283 0.00136 0.00423 1.95094 A14 1.97168 -0.00092 -0.00194 -0.00570 -0.00760 1.96408 A15 1.92377 -0.00013 -0.00697 -0.00116 -0.00815 1.91562 A16 1.76125 -0.00008 -0.00095 0.00320 0.00219 1.76344 A17 1.95662 -0.00008 0.00146 -0.00225 -0.00081 1.95581 A18 1.89881 0.00080 0.00638 0.00484 0.01122 1.91004 A19 1.97509 0.00008 -0.00231 0.00640 0.00411 1.97920 A20 1.79483 0.00018 -0.00167 0.00563 0.00391 1.79874 A21 1.93512 -0.00017 -0.00747 -0.00188 -0.00938 1.92574 A22 2.02595 -0.00027 0.00718 -0.00778 -0.00060 2.02535 A23 1.88327 0.00042 0.00572 -0.00034 0.00542 1.88869 A24 1.84503 -0.00029 -0.00252 -0.00250 -0.00496 1.84008 A25 1.99300 -0.00051 0.00035 -0.00348 -0.00315 1.98985 A26 2.04626 -0.00162 -0.02020 0.02282 0.00256 2.04882 A27 1.82323 0.00067 0.00429 0.00281 0.00716 1.83039 A28 1.93397 0.00230 0.01095 -0.00412 0.00693 1.94091 A29 1.83620 -0.00013 0.00705 -0.01463 -0.00753 1.82867 A30 1.80326 -0.00074 -0.00000 -0.00819 -0.00809 1.79516 A31 2.18426 -0.00180 0.01515 -0.01568 0.00067 2.18494 A32 1.93743 0.00142 0.00795 0.01791 0.02713 1.96456 A33 2.11329 0.00411 0.01134 0.00522 0.01790 2.13119 A34 1.89946 -0.00870 -0.04419 -0.00391 -0.04810 1.85135 A35 1.90158 0.00062 0.00058 0.00050 0.00108 1.90266 A36 2.25988 -0.00358 -0.00429 -0.00767 -0.01185 2.24804 A37 2.12172 0.00296 0.00347 0.00717 0.01076 2.13249 A38 1.93453 -0.00074 0.00022 0.00034 0.00052 1.93505 A39 1.84623 0.00045 0.00137 0.00241 0.00373 1.84997 A40 1.95262 -0.00052 -0.00051 -0.00590 -0.00641 1.94621 A41 1.98490 0.00006 -0.00134 0.00359 0.00221 1.98712 A42 1.90381 -0.00075 0.00123 -0.01206 -0.01083 1.89298 A43 1.87020 0.00043 0.00443 0.00633 0.01073 1.88093 A44 1.90222 0.00033 -0.00460 0.00518 0.00061 1.90283 A45 1.93473 -0.00052 0.00553 -0.00311 0.00244 1.93717 A46 1.96293 0.00015 0.00064 -0.00236 -0.00172 1.96122 A47 1.89878 0.00072 0.00629 -0.00111 0.00519 1.90398 A48 1.89057 0.00014 -0.00326 0.00426 0.00101 1.89158 A49 1.88331 -0.00011 -0.00374 0.00220 -0.00151 1.88179 A50 1.89144 -0.00040 -0.00604 0.00038 -0.00566 1.88578 D1 -0.29116 0.00036 0.00405 -0.00442 -0.00035 -0.29150 D2 2.87917 0.00007 -0.00449 0.00251 -0.00194 2.87724 D3 1.97541 -0.00020 -0.00049 0.00001 -0.00056 1.97484 D4 -1.13745 -0.00049 -0.00903 0.00694 -0.00215 -1.13960 D5 -2.28920 -0.00005 -0.00142 -0.00391 -0.00532 -2.29452 D6 0.88113 -0.00034 -0.00996 0.00302 -0.00691 0.87422 D7 0.76876 -0.00065 -0.00868 -0.00130 -0.00998 0.75878 D8 3.07284 0.00062 -0.01271 0.01287 0.00009 3.07293 D9 -1.22760 -0.00066 -0.01998 0.01622 -0.00376 -1.23136 D10 -1.42961 -0.00123 -0.01482 0.01049 -0.00434 -1.43395 D11 0.87447 0.00004 -0.01885 0.02465 0.00572 0.88019 D12 2.85722 -0.00124 -0.02613 0.02801 0.00187 2.85909 D13 2.78725 -0.00067 -0.00536 -0.00696 -0.01229 2.77496 D14 -1.19185 0.00060 -0.00939 0.00721 -0.00223 -1.19408 D15 0.79090 -0.00068 -0.01666 0.01057 -0.00608 0.78482 D16 3.13052 -0.00046 0.03151 -0.06187 -0.03038 3.10014 D17 -1.03321 -0.00055 0.03174 -0.06026 -0.02853 -1.06174 D18 1.06233 -0.00047 0.02883 -0.06203 -0.03321 1.02912 D19 -0.97292 0.00045 0.03983 -0.06671 -0.02685 -0.99977 D20 1.14653 0.00036 0.04006 -0.06510 -0.02500 1.12153 D21 -3.04111 0.00045 0.03715 -0.06687 -0.02969 -3.07080 D22 1.09297 -0.00016 0.03224 -0.05116 -0.01893 1.07404 D23 -3.07076 -0.00025 0.03247 -0.04955 -0.01708 -3.08784 D24 -0.97522 -0.00017 0.02956 -0.05132 -0.02177 -0.99699 D25 -0.00959 -0.00045 0.00757 -0.00442 0.00318 -0.00641 D26 -3.12926 -0.00051 -0.00621 0.00307 -0.00314 -3.13240 D27 3.10235 -0.00014 0.01641 -0.01153 0.00489 3.10724 D28 -0.01733 -0.00019 0.00262 -0.00404 -0.00142 -0.01875 D29 -0.15454 -0.00028 -0.01507 0.01485 -0.00024 -0.15478 D30 -2.12415 0.00012 -0.01448 0.01348 -0.00097 -2.12513 D31 2.03077 -0.00017 -0.01630 0.01206 -0.00427 2.02650 D32 2.96589 -0.00024 -0.00177 0.00758 0.00581 2.97170 D33 0.99628 0.00015 -0.00117 0.00621 0.00507 1.00135 D34 -1.13198 -0.00013 -0.00300 0.00479 0.00178 -1.13020 D35 0.62911 0.00021 0.00794 -0.01410 -0.00617 0.62294 D36 -1.57013 0.00038 0.00158 -0.01216 -0.01063 -1.58076 D37 2.74796 0.00069 0.00827 -0.01139 -0.00315 2.74482 D38 2.72738 -0.00072 0.00642 -0.01831 -0.01188 2.71550 D39 0.52813 -0.00055 0.00006 -0.01638 -0.01634 0.51180 D40 -1.43695 -0.00024 0.00675 -0.01560 -0.00886 -1.44581 D41 -1.53781 0.00012 0.01387 -0.01191 0.00196 -1.53586 D42 2.54613 0.00029 0.00751 -0.00998 -0.00250 2.54363 D43 0.58104 0.00060 0.01421 -0.00921 0.00498 0.58602 D44 1.53992 0.00068 0.00109 0.01767 0.01878 1.55870 D45 -2.67234 -0.00023 0.00314 0.00141 0.00457 -2.66777 D46 -0.50777 -0.00016 -0.00446 0.00644 0.00198 -0.50579 D47 -0.54044 0.00065 -0.00079 0.01677 0.01600 -0.52445 D48 1.53048 -0.00026 0.00126 0.00051 0.00178 1.53227 D49 -2.58813 -0.00020 -0.00634 0.00554 -0.00081 -2.58894 D50 -2.60104 0.00046 -0.00454 0.01582 0.01127 -2.58977 D51 -0.53011 -0.00045 -0.00249 -0.00044 -0.00295 -0.53306 D52 1.63446 -0.00038 -0.01010 0.00459 -0.00553 1.62893 D53 -0.98332 0.00038 0.00584 0.00960 0.01542 -0.96790 D54 2.94304 0.00094 0.02419 -0.01645 0.00768 2.95071 D55 1.00538 0.00085 0.01556 0.00230 0.01788 1.02326 D56 1.08635 0.00047 0.00717 0.01635 0.02351 1.10986 D57 -1.27048 0.00103 0.02552 -0.00969 0.01576 -1.25471 D58 3.07505 0.00094 0.01689 0.00906 0.02597 3.10102 D59 -3.13112 0.00024 0.01279 0.00799 0.02074 -3.11038 D60 0.79524 0.00080 0.03114 -0.01806 0.01299 0.80824 D61 -1.14242 0.00071 0.02251 0.00069 0.02320 -1.11922 D62 -0.36099 0.00009 -0.00074 0.01256 0.01185 -0.34915 D63 2.78042 0.00072 0.01954 -0.00389 0.01570 2.79611 D64 -2.52702 0.00002 -0.00091 0.00497 0.00406 -2.52296 D65 0.61439 0.00065 0.01936 -0.01147 0.00791 0.62230 D66 1.66957 -0.00014 -0.01070 0.01188 0.00115 1.67071 D67 -1.47221 0.00049 0.00958 -0.00456 0.00500 -1.46721 D68 -2.76498 0.00590 0.10657 0.02953 0.13556 -2.62942 D69 0.70449 -0.00722 -0.12098 0.00312 -0.11743 0.58706 D70 -0.43447 0.00595 0.09836 0.04297 0.14089 -0.29358 D71 3.03501 -0.00717 -0.12919 0.01656 -0.11211 2.92290 D72 1.52432 0.00637 0.11108 0.02036 0.13097 1.65528 D73 -1.28939 -0.00675 -0.11647 -0.00606 -0.12203 -1.41142 D74 2.98687 0.00545 0.10514 -0.00081 0.10576 3.09262 D75 0.15780 -0.00580 -0.11178 -0.02131 -0.13452 0.02329 D76 0.01335 0.00034 0.00060 -0.00235 -0.00177 0.01158 D77 -3.12808 -0.00024 -0.01791 0.01254 -0.00532 -3.13339 D78 0.34285 -0.00064 0.00032 -0.00928 -0.00898 0.33388 D79 -1.76020 0.00012 -0.00052 0.00275 0.00222 -1.75798 D80 2.46618 -0.00011 0.00182 -0.00049 0.00138 2.46756 Item Value Threshold Converged? Maximum Force 0.008701 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.315896 0.001800 NO RMS Displacement 0.042365 0.001200 NO Predicted change in Energy=-1.012862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008816 -0.001012 -0.006075 2 6 0 0.011996 -0.010738 1.506292 3 6 0 1.110567 0.006012 2.267481 4 6 0 2.524675 0.029737 1.737646 5 6 0 2.567579 -0.187596 0.215645 6 6 0 1.386253 0.453631 -0.525164 7 6 0 1.610459 0.444623 -2.032559 8 8 0 2.676114 0.269643 -2.577832 9 8 0 0.483841 0.750407 -2.729290 10 1 0 0.742750 0.762154 -3.669955 11 1 0 1.445780 1.525198 -0.274820 12 6 0 2.696773 -1.709434 0.086579 13 8 0 3.163130 -2.217645 1.264460 14 6 0 3.362099 -1.170665 2.231526 15 1 0 4.431144 -0.928217 2.265857 16 1 0 3.052089 -1.554492 3.207524 17 8 0 2.452000 -2.409077 -0.860849 18 1 0 3.496811 0.220788 -0.201932 19 1 0 3.016789 0.965579 2.034721 20 1 0 1.009250 -0.012011 3.352577 21 1 0 -0.962701 -0.060050 1.991100 22 6 0 -0.560706 -1.345079 -0.534426 23 1 0 -0.622511 -1.341104 -1.624637 24 1 0 0.051512 -2.194875 -0.227546 25 1 0 -1.573340 -1.496341 -0.141430 26 1 0 -0.722270 0.771874 -0.321275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512541 0.000000 3 C 2.534191 1.336618 0.000000 4 C 3.075725 2.523632 1.510295 0.000000 5 C 2.592641 2.868458 2.523964 1.538038 0.000000 6 C 1.556397 2.496204 2.841695 2.568268 1.534764 7 C 2.631973 3.909719 4.351162 3.901585 2.523926 8 O 3.727739 4.884282 5.098774 4.324793 2.832731 9 O 2.867620 4.329219 5.090642 4.963657 3.727527 10 H 3.817236 5.284401 5.996681 5.740543 4.396579 11 H 2.125415 2.754486 2.980535 2.729549 2.105387 12 C 3.201172 3.479824 3.196113 2.404237 1.532756 13 O 4.072955 3.854681 3.188058 2.383748 2.361312 14 C 4.211652 3.618643 2.540719 1.544720 2.379382 15 H 5.072931 4.576852 3.449495 2.198023 2.867885 16 H 4.702091 3.810450 2.662398 2.224520 3.324830 17 O 3.547539 4.160409 4.173553 3.564445 2.471271 18 H 3.518092 3.887874 3.440681 2.177960 1.097551 19 H 3.775371 3.203312 2.146771 1.098284 2.200144 20 H 3.509575 2.098400 1.089965 2.215008 3.507073 21 H 2.214066 1.089727 2.092652 3.497727 3.953655 22 C 1.546045 2.504593 3.531187 4.070873 3.418851 23 H 2.189112 3.460519 4.468429 4.805094 3.859261 24 H 2.205839 2.788945 3.491513 3.863601 3.249028 25 H 2.168426 2.726775 3.906825 4.759577 4.357469 26 H 1.098053 2.119347 3.263050 3.915684 3.468714 6 7 8 9 10 6 C 0.000000 7 C 1.524004 0.000000 8 O 2.431263 1.209777 0.000000 9 O 2.400124 1.359488 2.249475 0.000000 10 H 3.224746 1.880109 2.274465 0.975716 0.000000 11 H 1.102031 2.069881 2.897241 2.747736 3.550130 12 C 2.602026 3.211041 3.319075 4.344768 4.902907 13 O 3.673658 4.513180 4.602934 5.651369 6.251871 14 C 3.760537 4.884651 5.067049 6.048519 6.739751 15 H 4.355533 5.321403 5.289265 6.584108 7.189956 16 H 4.554177 5.790788 6.077761 6.866894 7.615747 17 O 3.073044 3.197608 3.189640 4.164981 4.568294 18 H 2.147824 2.638109 2.514126 3.968126 4.461514 19 H 3.077945 4.334965 4.677182 5.399808 6.144587 20 H 3.923752 5.437799 6.166646 6.151947 7.070099 21 H 3.480379 4.802674 5.850197 5.003140 5.969264 22 C 2.650678 3.187695 4.154497 3.209294 3.996370 23 H 2.909475 2.888144 3.792626 2.611262 3.235885 24 H 2.980720 3.557434 4.299562 3.888485 4.590426 25 H 3.564945 4.180944 5.206978 3.997110 4.787020 26 H 2.142130 2.911566 4.110146 2.693270 3.655138 11 12 13 14 15 11 H 0.000000 12 C 3.486895 0.000000 13 O 4.396311 1.364980 0.000000 14 C 4.149907 2.309486 1.439088 0.000000 15 H 4.624574 2.892680 2.067192 1.096730 0.000000 16 H 4.918480 3.144925 2.056113 1.093619 1.783466 17 O 4.102978 1.202927 2.249287 3.453220 3.985756 18 H 2.431774 2.109279 2.864892 2.806422 2.878051 19 H 2.848723 3.324659 3.278358 2.172903 2.374929 20 H 3.963784 4.049163 3.723473 2.852216 3.705368 21 H 3.667176 4.442906 4.712293 4.471595 5.470171 22 C 3.511677 3.336101 4.226620 4.803052 5.738809 23 H 3.783585 3.752542 4.842136 5.547626 6.391075 24 H 3.973055 2.707717 3.450908 4.249238 5.196408 25 H 4.273474 4.281503 4.993091 5.485941 6.493969 26 H 2.295669 4.244183 5.152487 5.193488 6.011759 16 17 18 19 20 16 H 0.000000 17 O 4.200248 0.000000 18 H 3.869598 2.905511 0.000000 19 H 2.779833 4.482367 2.405774 0.000000 20 H 2.563880 5.057708 4.344731 2.592806 0.000000 21 H 4.453267 5.031076 4.977499 4.109763 2.396772 22 C 5.205606 3.211704 4.361873 4.973743 4.398934 23 H 6.074372 3.343135 4.629514 5.652980 5.403868 24 H 4.605785 2.491846 4.207870 4.888679 4.301097 25 H 5.710821 4.189751 5.353375 5.644995 4.591415 26 H 5.666586 4.526100 4.256593 4.423664 4.136403 21 22 23 24 25 21 H 0.000000 22 C 2.862024 0.000000 23 H 3.851023 1.091969 0.000000 24 H 3.241681 1.091394 1.770620 0.000000 25 H 2.642631 1.096701 1.768637 1.770738 0.000000 26 H 2.469207 2.133783 2.484629 3.067430 2.429293 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.741606 1.562770 0.159762 2 6 0 0.602033 2.221196 -0.061350 3 6 0 1.673428 1.635218 -0.604756 4 6 0 1.721212 0.203943 -1.084505 5 6 0 0.459514 -0.576421 -0.678664 6 6 0 -0.818378 0.273066 -0.708074 7 6 0 -2.061702 -0.596309 -0.563427 8 8 0 -2.097541 -1.794399 -0.727307 9 8 0 -3.181689 0.132662 -0.313553 10 1 0 -3.918772 -0.505985 -0.284253 11 1 0 -0.891566 0.634783 -1.746475 12 6 0 0.841949 -1.169869 0.681815 13 8 0 2.202075 -1.179189 0.796445 14 6 0 2.819350 -0.620999 -0.377595 15 1 0 3.172634 -1.445002 -1.009280 16 1 0 3.678387 -0.027249 -0.052755 17 8 0 0.122711 -1.583172 1.552971 18 1 0 0.313960 -1.438168 -1.342610 19 1 0 1.888843 0.181532 -2.169690 20 1 0 2.597824 2.203194 -0.709254 21 1 0 0.684243 3.252188 0.281873 22 6 0 -1.014839 1.417867 1.674556 23 1 0 -1.999795 0.982100 1.854458 24 1 0 -0.267969 0.798229 2.173930 25 1 0 -0.997510 2.411316 2.138790 26 1 0 -1.510499 2.243066 -0.229754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0532553 0.6446006 0.5323067 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 959.7624458989 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.39D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999901 0.010950 -0.004640 0.007536 Ang= 1.61 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999938 -0.007854 0.006428 0.004629 Ang= -1.28 deg. 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) = -689.187701180 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.000995858 0.000285963 -0.000301118 2 6 0.000134686 -0.000061710 0.000328257 3 6 0.000121367 -0.000077030 0.000334448 4 6 -0.000442063 0.000040355 -0.000542961 5 6 0.001082971 -0.000599479 -0.000041694 6 6 -0.000845917 0.000649999 -0.000349839 7 6 -0.001819338 -0.002900186 -0.001619491 8 8 0.000336111 0.001276185 0.000506300 9 8 0.000022134 -0.000276874 0.002909183 10 1 0.000700765 -0.000271595 0.000059518 11 1 -0.000581902 0.000358620 0.000107176 12 6 -0.001299276 0.000390075 0.001554349 13 8 0.000114893 -0.000538826 -0.000447140 14 6 0.000408881 0.000337985 -0.000188152 15 1 0.000086986 -0.000032678 0.000255754 16 1 -0.000048523 -0.000004155 -0.000516848 17 8 0.000549516 -0.000091560 -0.000279801 18 1 -0.000113650 0.000154383 -0.000034798 19 1 0.000104076 -0.000126946 0.000035626 20 1 -0.000121744 0.000087029 -0.000006281 21 1 0.000006778 0.000078362 -0.000086931 22 6 0.000460421 0.000658869 0.000027736 23 1 0.000089121 0.000197911 -0.000997192 24 1 -0.000113957 0.000278111 -0.000308545 25 1 0.000168158 0.000060597 0.000042893 26 1 0.000003646 0.000126597 -0.000440449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909183 RMS 0.000704117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818367 RMS 0.000581902 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 DE= -7.35D-04 DEPred=-1.01D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 7.1352D-01 8.3960D-01 Trust test= 7.26D-01 RLast= 2.80D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00399 0.00521 0.00574 0.00889 Eigenvalues --- 0.01117 0.01274 0.01305 0.01766 0.01998 Eigenvalues --- 0.02481 0.03200 0.03526 0.04018 0.04149 Eigenvalues --- 0.04629 0.04738 0.04972 0.05100 0.05305 Eigenvalues --- 0.05443 0.05630 0.05675 0.06059 0.06312 Eigenvalues --- 0.06451 0.07443 0.08623 0.11052 0.11394 Eigenvalues --- 0.12501 0.15065 0.15749 0.15994 0.15999 Eigenvalues --- 0.16004 0.16008 0.17781 0.19028 0.19973 Eigenvalues --- 0.20187 0.22412 0.24622 0.24991 0.26215 Eigenvalues --- 0.27300 0.27699 0.28106 0.28334 0.28867 Eigenvalues --- 0.29766 0.30397 0.30959 0.31171 0.31626 Eigenvalues --- 0.31751 0.31777 0.31816 0.31863 0.32009 Eigenvalues --- 0.32096 0.32314 0.33141 0.33268 0.33359 Eigenvalues --- 0.40260 0.49558 0.50834 0.54616 0.56496 Eigenvalues --- 0.99332 0.99481 RFO step: Lambda=-4.00410038D-04 EMin= 2.49648494D-03 Quartic linear search produced a step of -0.20945. Iteration 1 RMS(Cart)= 0.03177233 RMS(Int)= 0.00072136 Iteration 2 RMS(Cart)= 0.00090377 RMS(Int)= 0.00002520 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85829 0.00048 0.00064 -0.00047 0.00015 2.85844 R2 2.94116 -0.00282 -0.00271 -0.00007 -0.00281 2.93835 R3 2.92160 -0.00084 -0.00056 -0.00099 -0.00155 2.92005 R4 2.07502 0.00021 -0.00062 0.00253 0.00191 2.07693 R5 2.52584 0.00040 0.00013 -0.00022 -0.00009 2.52576 R6 2.05929 -0.00005 -0.00084 0.00227 0.00143 2.06071 R7 2.85404 0.00035 0.00091 -0.00259 -0.00166 2.85238 R8 2.05974 0.00000 -0.00054 0.00164 0.00110 2.06084 R9 2.90647 -0.00053 0.00037 -0.00241 -0.00203 2.90444 R10 2.91910 0.00017 -0.00001 0.00022 0.00019 2.91928 R11 2.07546 -0.00005 -0.00081 0.00232 0.00152 2.07697 R12 2.90028 0.00020 -0.00088 0.00428 0.00340 2.90368 R13 2.89649 -0.00020 0.00035 -0.00166 -0.00129 2.89520 R14 2.07407 -0.00003 -0.00035 0.00135 0.00099 2.07506 R15 2.87995 -0.00193 -0.00365 0.00463 0.00098 2.88093 R16 2.08254 0.00034 -0.00047 0.00224 0.00177 2.08430 R17 2.28615 -0.00012 -0.00068 0.00169 0.00101 2.28716 R18 2.56906 -0.00225 0.00142 -0.00510 -0.00367 2.56539 R19 1.84384 0.00013 0.00027 0.00022 0.00049 1.84433 R20 2.57944 -0.00051 -0.00047 0.00023 -0.00023 2.57921 R21 2.27320 0.00016 -0.00025 0.00096 0.00071 2.27391 R22 2.71948 0.00006 -0.00156 0.00307 0.00150 2.72098 R23 2.07252 0.00008 -0.00025 0.00140 0.00115 2.07367 R24 2.06664 -0.00045 -0.00122 0.00252 0.00130 2.06794 R25 2.06352 0.00099 -0.00001 0.00287 0.00286 2.06638 R26 2.06244 -0.00037 -0.00077 0.00149 0.00072 2.06316 R27 2.07246 -0.00015 -0.00074 0.00192 0.00117 2.07364 A1 1.89972 -0.00011 0.00111 0.00375 0.00478 1.90450 A2 1.91880 0.00142 0.00361 -0.00039 0.00325 1.92205 A3 1.87600 -0.00007 0.00099 -0.00208 -0.00108 1.87492 A4 2.04872 -0.00134 -0.00373 0.00164 -0.00208 2.04665 A5 1.85568 0.00035 -0.00045 -0.00189 -0.00229 1.85339 A6 1.85655 -0.00021 -0.00146 -0.00162 -0.00308 1.85347 A7 2.19033 -0.00011 -0.00120 0.00366 0.00240 2.19273 A8 2.01842 -0.00002 0.00053 -0.00173 -0.00118 2.01724 A9 2.07413 0.00013 0.00071 -0.00179 -0.00106 2.07308 A10 2.17727 -0.00024 -0.00019 -0.00061 -0.00080 2.17646 A11 2.08327 0.00000 0.00029 -0.00086 -0.00057 2.08271 A12 2.02255 0.00024 -0.00008 0.00148 0.00141 2.02396 A13 1.95094 -0.00011 -0.00006 0.00016 0.00009 1.95104 A14 1.96408 0.00025 0.00102 -0.00239 -0.00136 1.96272 A15 1.91562 0.00000 -0.00033 0.00136 0.00102 1.91664 A16 1.76344 -0.00018 -0.00074 0.00065 -0.00009 1.76336 A17 1.95581 0.00014 0.00060 -0.00038 0.00022 1.95604 A18 1.91004 -0.00011 -0.00048 0.00046 -0.00002 1.91001 A19 1.97920 -0.00026 -0.00154 0.00588 0.00430 1.98350 A20 1.79874 -0.00008 -0.00131 0.00055 -0.00074 1.79800 A21 1.92574 0.00018 -0.00022 0.00075 0.00054 1.92628 A22 2.02535 0.00005 0.00223 -0.00637 -0.00414 2.02120 A23 1.88869 0.00008 0.00054 -0.00123 -0.00067 1.88802 A24 1.84008 0.00007 0.00030 0.00030 0.00060 1.84068 A25 1.98985 0.00090 0.00076 0.00298 0.00367 1.99352 A26 2.04882 -0.00202 -0.00645 0.00102 -0.00540 2.04342 A27 1.83039 -0.00019 -0.00024 -0.00054 -0.00078 1.82962 A28 1.94091 0.00075 0.00175 -0.00541 -0.00358 1.93733 A29 1.82867 -0.00007 0.00364 0.00008 0.00376 1.83243 A30 1.79516 0.00074 0.00169 0.00212 0.00385 1.79902 A31 2.18494 0.00064 0.00430 -0.00915 -0.00491 2.18002 A32 1.96456 -0.00239 -0.00335 0.00147 -0.00194 1.96261 A33 2.13119 0.00171 -0.00043 0.00438 0.00390 2.13509 A34 1.85135 -0.00136 -0.00287 0.00076 -0.00211 1.84924 A35 1.90266 0.00043 -0.00006 0.00120 0.00108 1.90374 A36 2.24804 -0.00013 0.00122 -0.00387 -0.00277 2.24527 A37 2.13249 -0.00030 -0.00124 0.00260 0.00123 2.13372 A38 1.93505 -0.00046 -0.00004 -0.00174 -0.00176 1.93328 A39 1.84997 0.00017 -0.00038 0.00155 0.00117 1.85114 A40 1.94621 0.00006 0.00119 -0.00192 -0.00072 1.94549 A41 1.98712 -0.00002 -0.00086 0.00141 0.00055 1.98767 A42 1.89298 0.00013 0.00263 -0.00481 -0.00218 1.89080 A43 1.88093 -0.00031 -0.00095 0.00033 -0.00061 1.88032 A44 1.90283 -0.00002 -0.00148 0.00306 0.00158 1.90441 A45 1.93717 -0.00037 0.00111 -0.00425 -0.00314 1.93403 A46 1.96122 0.00014 0.00055 -0.00066 -0.00012 1.96110 A47 1.90398 -0.00004 0.00075 -0.00117 -0.00041 1.90357 A48 1.89158 0.00003 -0.00117 0.00210 0.00094 1.89252 A49 1.88179 0.00020 -0.00078 0.00246 0.00169 1.88348 A50 1.88578 0.00005 -0.00058 0.00182 0.00124 1.88702 D1 -0.29150 0.00039 0.00126 0.01773 0.01901 -0.27249 D2 2.87724 0.00026 -0.00091 0.01124 0.01035 2.88759 D3 1.97484 -0.00038 -0.00003 0.02241 0.02240 1.99724 D4 -1.13960 -0.00051 -0.00219 0.01592 0.01374 -1.12586 D5 -2.29452 0.00007 0.00070 0.01914 0.01985 -2.27467 D6 0.87422 -0.00006 -0.00147 0.01265 0.01119 0.88540 D7 0.75878 -0.00003 -0.00045 -0.02420 -0.02464 0.73414 D8 3.07293 -0.00003 -0.00374 -0.02822 -0.03196 3.04096 D9 -1.23136 -0.00028 -0.00507 -0.02543 -0.03049 -1.26185 D10 -1.43395 -0.00082 -0.00343 -0.02827 -0.03169 -1.46565 D11 0.88019 -0.00082 -0.00672 -0.03228 -0.03902 0.84117 D12 2.85909 -0.00107 -0.00804 -0.02950 -0.03755 2.82154 D13 2.77496 0.00002 0.00100 -0.02577 -0.02476 2.75020 D14 -1.19408 0.00002 -0.00228 -0.02979 -0.03208 -1.22616 D15 0.78482 -0.00023 -0.00361 -0.02701 -0.03061 0.75420 D16 3.10014 0.00016 0.01559 -0.03642 -0.02081 3.07933 D17 -1.06174 0.00003 0.01527 -0.03722 -0.02193 -1.08367 D18 1.02912 0.00016 0.01540 -0.03615 -0.02073 1.00839 D19 -0.99977 0.00018 0.01729 -0.03025 -0.01297 -1.01274 D20 1.12153 0.00006 0.01697 -0.03105 -0.01409 1.10744 D21 -3.07080 0.00019 0.01710 -0.02998 -0.01289 -3.08369 D22 1.07404 -0.00036 0.01341 -0.03289 -0.01948 1.05455 D23 -3.08784 -0.00049 0.01309 -0.03369 -0.02061 -3.10845 D24 -0.99699 -0.00036 0.01322 -0.03262 -0.01941 -1.01639 D25 -0.00641 -0.00019 0.00155 -0.00579 -0.00422 -0.01063 D26 -3.13240 -0.00025 -0.00116 -0.00692 -0.00806 -3.14047 D27 3.10724 -0.00005 0.00378 0.00089 0.00470 3.11194 D28 -0.01875 -0.00012 0.00107 -0.00023 0.00085 -0.01790 D29 -0.15478 -0.00022 -0.00436 -0.00277 -0.00714 -0.16192 D30 -2.12513 -0.00008 -0.00404 -0.00222 -0.00626 -2.13139 D31 2.02650 -0.00011 -0.00388 -0.00214 -0.00603 2.02047 D32 2.97170 -0.00016 -0.00173 -0.00171 -0.00343 2.96827 D33 1.00135 -0.00002 -0.00141 -0.00115 -0.00255 0.99880 D34 -1.13020 -0.00005 -0.00125 -0.00108 -0.00232 -1.13252 D35 0.62294 -0.00014 0.00362 -0.00201 0.00160 0.62454 D36 -1.58076 0.00001 0.00269 0.00199 0.00469 -1.57607 D37 2.74482 -0.00010 0.00308 0.00108 0.00415 2.74897 D38 2.71550 0.00000 0.00437 -0.00436 -0.00000 2.71550 D39 0.51180 0.00015 0.00344 -0.00036 0.00309 0.51488 D40 -1.44581 0.00004 0.00383 -0.00128 0.00255 -1.44326 D41 -1.53586 -0.00017 0.00365 -0.00363 0.00002 -1.53584 D42 2.54363 -0.00001 0.00273 0.00037 0.00311 2.54673 D43 0.58602 -0.00012 0.00312 -0.00055 0.00257 0.58859 D44 1.55870 -0.00029 -0.00361 0.00564 0.00204 1.56074 D45 -2.66777 -0.00001 -0.00004 -0.00023 -0.00026 -2.66803 D46 -0.50579 -0.00001 -0.00172 0.00343 0.00171 -0.50408 D47 -0.52445 -0.00017 -0.00358 0.00617 0.00260 -0.52184 D48 1.53227 0.00011 -0.00000 0.00030 0.00030 1.53257 D49 -2.58894 0.00011 -0.00169 0.00395 0.00227 -2.58666 D50 -2.58977 -0.00020 -0.00369 0.00608 0.00240 -2.58737 D51 -0.53306 0.00008 -0.00011 0.00022 0.00010 -0.53296 D52 1.62893 0.00009 -0.00180 0.00387 0.00207 1.63100 D53 -0.96790 -0.00031 -0.00152 0.01645 0.01495 -0.95295 D54 2.95071 0.00101 0.00548 0.01750 0.02296 2.97368 D55 1.02326 -0.00013 0.00081 0.01730 0.01813 1.04139 D56 1.10986 -0.00059 -0.00282 0.01700 0.01420 1.12406 D57 -1.25471 0.00072 0.00417 0.01805 0.02221 -1.23250 D58 3.10102 -0.00042 -0.00049 0.01786 0.01737 3.11839 D59 -3.11038 -0.00041 -0.00060 0.01244 0.01186 -3.09852 D60 0.80824 0.00090 0.00640 0.01349 0.01987 0.82810 D61 -1.11922 -0.00024 0.00173 0.01330 0.01503 -1.10418 D62 -0.34915 -0.00033 -0.00270 -0.00611 -0.00882 -0.35797 D63 2.79611 0.00011 0.00244 0.01752 0.01991 2.81603 D64 -2.52296 0.00003 -0.00112 -0.01007 -0.01118 -2.53414 D65 0.62230 0.00047 0.00401 0.01356 0.01756 0.63986 D66 1.67071 -0.00014 -0.00338 -0.00493 -0.00830 1.66242 D67 -1.46721 0.00030 0.00176 0.01870 0.02044 -1.44677 D68 -2.62942 -0.00103 0.00282 -0.09917 -0.09633 -2.72575 D69 0.58706 -0.00053 -0.01084 -0.05012 -0.06095 0.52611 D70 -0.29358 -0.00091 -0.00070 -0.09944 -0.10015 -0.39373 D71 2.92290 -0.00042 -0.01436 -0.05039 -0.06477 2.85813 D72 1.65528 -0.00031 0.00511 -0.10043 -0.09533 1.55995 D73 -1.41142 0.00018 -0.00856 -0.05138 -0.05995 -1.47136 D74 3.09262 -0.00017 0.00865 -0.02612 -0.01747 3.07515 D75 0.02329 0.00035 -0.00457 0.02186 0.01729 0.04057 D76 0.01158 0.00021 0.00055 0.01046 0.01101 0.02259 D77 -3.13339 -0.00020 -0.00413 -0.01132 -0.01553 3.13426 D78 0.33388 -0.00006 0.00197 -0.01080 -0.00883 0.32504 D79 -1.75798 -0.00028 -0.00062 -0.00688 -0.00749 -1.76547 D80 2.46756 -0.00016 0.00024 -0.00809 -0.00785 2.45971 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.203091 0.001800 NO RMS Displacement 0.031777 0.001200 NO Predicted change in Energy=-2.665200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007036 0.011776 -0.001282 2 6 0 0.015015 -0.021112 1.510821 3 6 0 1.112168 -0.008636 2.274055 4 6 0 2.525809 0.027700 1.746196 5 6 0 2.571933 -0.181096 0.224178 6 6 0 1.389231 0.456305 -0.521449 7 6 0 1.611365 0.421682 -2.029305 8 8 0 2.691118 0.330028 -2.568369 9 8 0 0.468012 0.642936 -2.726957 10 1 0 0.727178 0.661796 -3.667706 11 1 0 1.449225 1.531958 -0.285014 12 6 0 2.704827 -1.701330 0.088259 13 8 0 3.180754 -2.214053 1.260203 14 6 0 3.369075 -1.170930 2.234721 15 1 0 4.437154 -0.921973 2.271861 16 1 0 3.058654 -1.563805 3.207756 17 8 0 2.480130 -2.392523 -0.870749 18 1 0 3.500992 0.232219 -0.190300 19 1 0 3.012760 0.965211 2.049415 20 1 0 1.008313 -0.036517 3.359288 21 1 0 -0.960614 -0.076142 1.994836 22 6 0 -0.579301 -1.313051 -0.553609 23 1 0 -0.659155 -1.277291 -1.643586 24 1 0 0.031877 -2.175470 -0.280349 25 1 0 -1.586661 -1.465860 -0.146186 26 1 0 -0.711558 0.799487 -0.303111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512622 0.000000 3 C 2.535782 1.336572 0.000000 4 C 3.077213 2.522275 1.509416 0.000000 5 C 2.595979 2.866858 2.522430 1.536965 0.000000 6 C 1.554908 2.499304 2.847416 2.572495 1.536562 7 C 2.626808 3.908567 4.353536 3.904592 2.522740 8 O 3.737813 4.891280 5.104590 4.328302 2.841438 9 O 2.837840 4.313344 5.084251 4.962071 3.716814 10 H 3.795294 5.271687 5.991846 5.739990 4.388661 11 H 2.124182 2.773808 3.005973 2.747298 2.110523 12 C 3.208886 3.475903 3.190530 2.402155 1.532072 13 O 4.087501 3.859236 3.189171 2.385497 2.361552 14 C 4.218605 3.618816 2.538918 1.544819 2.378548 15 H 5.078375 4.576685 3.448148 2.198054 2.867221 16 H 4.709441 3.810935 2.660669 2.225526 3.324232 17 O 3.566879 4.168004 4.176605 3.564824 2.469353 18 H 3.520025 3.887161 3.440572 2.177803 1.098077 19 H 3.772740 3.201467 2.147346 1.099086 2.199964 20 H 3.510939 2.098501 1.090547 2.215623 3.506383 21 H 2.213940 1.090482 2.092592 3.496820 3.952863 22 C 1.545225 2.506829 3.543762 4.090040 3.437521 23 H 2.187262 3.461615 4.482743 4.830903 3.889745 24 H 2.205320 2.801755 3.519542 3.896222 3.268632 25 H 2.167861 2.719988 3.907012 4.766995 4.368259 26 H 1.099063 2.119350 3.258961 3.908435 3.467115 6 7 8 9 10 6 C 0.000000 7 C 1.524523 0.000000 8 O 2.429143 1.210312 0.000000 9 O 2.397444 1.357545 2.250613 0.000000 10 H 3.221718 1.877178 2.275010 0.975976 0.000000 11 H 1.102965 2.074019 2.863677 2.777810 3.566670 12 C 2.599601 3.191695 3.344290 4.292361 4.858264 13 O 3.676228 4.497883 4.622776 5.605248 6.210864 14 C 3.763529 4.879331 5.077614 6.026983 6.721394 15 H 4.357989 5.318883 5.295656 6.572002 7.179882 16 H 4.557937 5.784774 6.089770 6.841195 7.593488 17 O 3.070488 3.164926 3.215387 4.087559 4.497186 18 H 2.149281 2.643582 2.514095 3.975209 4.468885 19 H 3.082885 4.346872 4.672349 5.421562 6.164529 20 H 3.930406 5.441558 6.172787 6.147842 7.067200 21 H 3.483814 4.801730 5.858580 4.985316 5.954626 22 C 2.647030 3.160062 4.177871 3.105831 3.912097 23 H 2.908682 2.861914 3.829233 2.476180 3.127146 24 H 2.970989 3.506968 4.310929 3.757594 4.472997 25 H 3.562509 4.163691 5.233696 3.915237 4.720367 26 H 2.139804 2.918639 4.114607 2.700171 3.661887 11 12 13 14 15 11 H 0.000000 12 C 3.488556 0.000000 13 O 4.406642 1.364861 0.000000 14 C 4.164192 2.308646 1.439880 0.000000 15 H 4.635419 2.894214 2.066751 1.097338 0.000000 16 H 4.936948 3.142510 2.056865 1.094308 1.785527 17 O 4.099684 1.203301 2.250263 3.453470 3.983523 18 H 2.430646 2.109523 2.861951 2.804809 2.875899 19 H 2.866253 3.324365 3.280061 2.173568 2.374836 20 H 3.991923 4.043438 3.723885 2.850394 3.704522 21 H 3.686600 4.439789 4.718186 4.472394 5.470655 22 C 3.504445 3.368717 4.270801 4.835769 5.770706 23 H 3.766015 3.807292 4.904531 5.592782 6.436563 24 H 3.969121 2.739588 3.505741 4.297856 5.243233 25 H 4.268815 4.304332 5.026527 5.505907 6.513763 26 H 2.281628 4.251934 5.164830 5.193717 6.008589 16 17 18 19 20 16 H 0.000000 17 O 4.201865 0.000000 18 H 3.868869 2.897317 0.000000 19 H 2.782046 4.481678 2.406652 0.000000 20 H 2.561146 5.060654 4.345715 2.595580 0.000000 21 H 4.454080 5.041420 4.977532 4.107931 2.395823 22 C 5.238842 3.259748 4.378201 4.986895 4.411442 23 H 6.118801 3.419961 4.658056 5.670100 5.417446 24 H 4.658583 2.527771 4.223723 4.917046 4.333071 25 H 5.730399 4.233496 5.363732 5.646720 4.589690 26 H 5.667966 4.549507 4.252070 4.408219 4.131588 21 22 23 24 25 21 H 0.000000 22 C 2.858307 0.000000 23 H 3.843404 1.093483 0.000000 24 H 3.250951 1.091777 1.772756 0.000000 25 H 2.628160 1.097323 1.771449 1.772346 0.000000 26 H 2.471703 2.131444 2.472372 3.066525 2.433562 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.748694 1.569648 0.119175 2 6 0 0.602529 2.221466 -0.074097 3 6 0 1.683939 1.632614 -0.593934 4 6 0 1.738698 0.200286 -1.066982 5 6 0 0.473230 -0.578791 -0.674690 6 6 0 -0.810056 0.264855 -0.724323 7 6 0 -2.046622 -0.611252 -0.558453 8 8 0 -2.090589 -1.798296 -0.790508 9 8 0 -3.154176 0.109013 -0.246251 10 1 0 -3.891942 -0.529527 -0.223918 11 1 0 -0.885701 0.607900 -1.769852 12 6 0 0.836686 -1.160085 0.695435 13 8 0 2.195096 -1.176404 0.826962 14 6 0 2.827834 -0.619809 -0.340556 15 1 0 3.190543 -1.446825 -0.963965 16 1 0 3.681471 -0.023197 -0.004600 17 8 0 0.103631 -1.584499 1.550091 18 1 0 0.338597 -1.446240 -1.334371 19 1 0 1.921609 0.172453 -2.150384 20 1 0 2.610002 2.201284 -0.685121 21 1 0 0.678855 3.255763 0.262884 22 6 0 -1.072897 1.454586 1.625618 23 1 0 -2.074350 1.042473 1.777136 24 1 0 -0.356588 0.825583 2.157816 25 1 0 -1.048152 2.455338 2.075063 26 1 0 -1.503937 2.245375 -0.306197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531986 0.6467090 0.5317409 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 959.9240809255 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.003585 0.004359 -0.001150 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -689.187887266 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.000491619 0.000159866 0.000008558 2 6 -0.000522812 0.000345579 0.000368255 3 6 -0.000282425 0.000211364 0.000571723 4 6 -0.000024059 0.000451909 -0.000115730 5 6 -0.000412790 -0.000240065 -0.000007367 6 6 -0.000781075 -0.000695715 0.000059598 7 6 0.000358141 0.002486311 0.000277942 8 8 -0.000876687 -0.000609782 0.000182845 9 8 0.000381340 -0.000721878 0.000530688 10 1 0.000388344 -0.000081696 -0.000057514 11 1 0.000204155 -0.000390265 -0.000543877 12 6 0.001916496 0.000380053 0.000351954 13 8 -0.001030861 -0.000065676 -0.000445427 14 6 0.000910413 0.000036995 0.000050133 15 1 -0.000332666 -0.000195556 0.000409029 16 1 0.000168541 0.000304215 -0.000864996 17 8 -0.001026404 -0.000205126 0.000281721 18 1 -0.000481595 -0.000132482 -0.000080686 19 1 -0.000132971 -0.000572682 -0.000030816 20 1 0.000001222 -0.000075758 -0.000405949 21 1 0.000425890 -0.000020625 -0.000339136 22 6 0.000003587 -0.000046261 -0.000657531 23 1 -0.000042787 -0.000155663 0.000703608 24 1 -0.000022347 0.000212706 -0.000103499 25 1 0.000575739 -0.000147999 -0.000102659 26 1 0.000143993 -0.000231769 -0.000040866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486311 RMS 0.000541514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024349 RMS 0.000313605 Search for a local minimum. Step number 6 out of a maximum of 156 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 4 3 5 6 DE= -1.86D-04 DEPred=-2.67D-04 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.2000D+00 7.3371D-01 Trust test= 6.98D-01 RLast= 2.45D-01 DXMaxT set to 7.34D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00219 0.00354 0.00565 0.00588 0.01106 Eigenvalues --- 0.01171 0.01271 0.01497 0.01765 0.01998 Eigenvalues --- 0.02457 0.03232 0.03504 0.04007 0.04221 Eigenvalues --- 0.04592 0.04712 0.05026 0.05164 0.05324 Eigenvalues --- 0.05621 0.05679 0.05842 0.06022 0.06297 Eigenvalues --- 0.06496 0.07523 0.08730 0.11063 0.11406 Eigenvalues --- 0.12554 0.15329 0.15739 0.15984 0.16000 Eigenvalues --- 0.16004 0.16030 0.17710 0.19031 0.20036 Eigenvalues --- 0.20108 0.22422 0.23874 0.24969 0.26207 Eigenvalues --- 0.27640 0.27689 0.28124 0.28458 0.28883 Eigenvalues --- 0.29706 0.30382 0.30872 0.31160 0.31741 Eigenvalues --- 0.31751 0.31809 0.31814 0.31869 0.32057 Eigenvalues --- 0.32294 0.32866 0.32964 0.33271 0.33935 Eigenvalues --- 0.40184 0.49692 0.49873 0.54635 0.56197 Eigenvalues --- 0.99379 0.99661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.97801964D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17869 -0.17869 Iteration 1 RMS(Cart)= 0.01962795 RMS(Int)= 0.00024875 Iteration 2 RMS(Cart)= 0.00028768 RMS(Int)= 0.00003946 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85844 0.00001 0.00003 -0.00007 -0.00005 2.85839 R2 2.93835 -0.00094 -0.00050 -0.00382 -0.00434 2.93401 R3 2.92005 -0.00002 -0.00028 -0.00042 -0.00070 2.91935 R4 2.07693 -0.00025 0.00034 0.00027 0.00061 2.07754 R5 2.52576 -0.00008 -0.00002 0.00039 0.00039 2.52614 R6 2.06071 -0.00053 0.00025 -0.00051 -0.00026 2.06045 R7 2.85238 0.00024 -0.00030 0.00093 0.00065 2.85303 R8 2.06084 -0.00040 0.00020 -0.00036 -0.00016 2.06067 R9 2.90444 -0.00021 -0.00036 -0.00100 -0.00137 2.90307 R10 2.91928 0.00009 0.00003 0.00026 0.00025 2.91954 R11 2.07697 -0.00056 0.00027 -0.00052 -0.00025 2.07673 R12 2.90368 -0.00061 0.00061 -0.00125 -0.00065 2.90303 R13 2.89520 -0.00024 -0.00023 -0.00082 -0.00101 2.89419 R14 2.07506 -0.00043 0.00018 -0.00041 -0.00023 2.07483 R15 2.88093 -0.00091 0.00018 -0.00104 -0.00086 2.88007 R16 2.08430 -0.00049 0.00032 -0.00029 0.00002 2.08432 R17 2.28716 -0.00082 0.00018 -0.00026 -0.00008 2.28708 R18 2.56539 -0.00102 -0.00066 -0.00191 -0.00256 2.56283 R19 1.84433 0.00016 0.00009 0.00079 0.00088 1.84521 R20 2.57921 -0.00075 -0.00004 -0.00118 -0.00119 2.57802 R21 2.27391 0.00008 0.00013 0.00035 0.00048 2.27439 R22 2.72098 0.00007 0.00027 0.00014 0.00038 2.72136 R23 2.07367 -0.00036 0.00021 -0.00020 0.00000 2.07367 R24 2.06794 -0.00093 0.00023 -0.00130 -0.00107 2.06688 R25 2.06638 -0.00070 0.00051 -0.00068 -0.00016 2.06622 R26 2.06316 -0.00021 0.00013 0.00006 0.00019 2.06335 R27 2.07364 -0.00055 0.00021 -0.00060 -0.00039 2.07325 A1 1.90450 0.00036 0.00085 -0.00284 -0.00203 1.90247 A2 1.92205 0.00012 0.00058 0.00030 0.00089 1.92295 A3 1.87492 -0.00015 -0.00019 0.00089 0.00070 1.87562 A4 2.04665 -0.00065 -0.00037 -0.00265 -0.00301 2.04364 A5 1.85339 0.00006 -0.00041 0.00204 0.00164 1.85503 A6 1.85347 0.00029 -0.00055 0.00283 0.00227 1.85574 A7 2.19273 -0.00014 0.00043 -0.00090 -0.00051 2.19222 A8 2.01724 -0.00005 -0.00021 -0.00004 -0.00024 2.01700 A9 2.07308 0.00018 -0.00019 0.00086 0.00068 2.07376 A10 2.17646 -0.00033 -0.00014 -0.00087 -0.00104 2.17543 A11 2.08271 0.00012 -0.00010 -0.00017 -0.00028 2.08243 A12 2.02396 0.00020 0.00025 0.00096 0.00121 2.02517 A13 1.95104 -0.00002 0.00002 -0.00112 -0.00112 1.94992 A14 1.96272 -0.00007 -0.00024 -0.00099 -0.00122 1.96150 A15 1.91664 0.00008 0.00018 0.00112 0.00130 1.91794 A16 1.76336 -0.00005 -0.00002 -0.00050 -0.00054 1.76282 A17 1.95604 0.00003 0.00004 0.00081 0.00086 1.95690 A18 1.91001 0.00003 -0.00000 0.00058 0.00056 1.91058 A19 1.98350 0.00023 0.00077 -0.00067 0.00006 1.98356 A20 1.79800 -0.00009 -0.00013 0.00003 -0.00005 1.79795 A21 1.92628 0.00008 0.00010 0.00254 0.00264 1.92892 A22 2.02120 -0.00016 -0.00074 -0.00285 -0.00361 2.01759 A23 1.88802 -0.00024 -0.00012 -0.00022 -0.00033 1.88769 A24 1.84068 0.00018 0.00011 0.00155 0.00165 1.84233 A25 1.99352 -0.00025 0.00066 -0.00506 -0.00445 1.98907 A26 2.04342 0.00044 -0.00097 0.00322 0.00226 2.04568 A27 1.82962 0.00025 -0.00014 0.00358 0.00344 1.83306 A28 1.93733 -0.00026 -0.00064 -0.00108 -0.00170 1.93563 A29 1.83243 0.00021 0.00067 0.00214 0.00283 1.83527 A30 1.79902 -0.00039 0.00069 -0.00205 -0.00138 1.79764 A31 2.18002 0.00004 -0.00088 -0.00139 -0.00231 2.17771 A32 1.96261 0.00042 -0.00035 0.00267 0.00228 1.96490 A33 2.13509 -0.00039 0.00070 -0.00003 0.00063 2.13572 A34 1.84924 -0.00068 -0.00038 -0.00292 -0.00330 1.84594 A35 1.90374 0.00024 0.00019 0.00146 0.00152 1.90526 A36 2.24527 -0.00007 -0.00049 -0.00090 -0.00169 2.24357 A37 2.13372 -0.00016 0.00022 0.00069 0.00061 2.13433 A38 1.93328 -0.00001 -0.00032 -0.00142 -0.00166 1.93162 A39 1.85114 -0.00020 0.00021 -0.00085 -0.00067 1.85047 A40 1.94549 0.00040 -0.00013 0.00332 0.00320 1.94868 A41 1.98767 -0.00019 0.00010 -0.00232 -0.00222 1.98545 A42 1.89080 0.00023 -0.00039 0.00224 0.00186 1.89266 A43 1.88032 -0.00008 -0.00011 -0.00197 -0.00207 1.87826 A44 1.90441 -0.00015 0.00028 -0.00039 -0.00010 1.90431 A45 1.93403 0.00024 -0.00056 0.00065 0.00008 1.93412 A46 1.96110 -0.00020 -0.00002 -0.00145 -0.00147 1.95963 A47 1.90357 0.00019 -0.00007 0.00097 0.00090 1.90447 A48 1.89252 -0.00006 0.00017 -0.00013 0.00004 1.89255 A49 1.88348 -0.00010 0.00030 0.00072 0.00102 1.88449 A50 1.88702 -0.00007 0.00022 -0.00071 -0.00049 1.88653 D1 -0.27249 -0.00012 0.00340 -0.01217 -0.00877 -0.28126 D2 2.88759 0.00010 0.00185 -0.00701 -0.00517 2.88242 D3 1.99724 -0.00062 0.00400 -0.01759 -0.01359 1.98366 D4 -1.12586 -0.00039 0.00245 -0.01244 -0.00998 -1.13585 D5 -2.27467 -0.00030 0.00355 -0.01359 -0.01004 -2.28471 D6 0.88540 -0.00007 0.00200 -0.00844 -0.00643 0.87897 D7 0.73414 0.00021 -0.00440 0.01893 0.01453 0.74867 D8 3.04096 0.00000 -0.00571 0.01515 0.00944 3.05040 D9 -1.26185 -0.00008 -0.00545 0.01666 0.01123 -1.25063 D10 -1.46565 0.00025 -0.00566 0.02317 0.01750 -1.44815 D11 0.84117 0.00005 -0.00697 0.01939 0.01241 0.85358 D12 2.82154 -0.00004 -0.00671 0.02090 0.01419 2.83573 D13 2.75020 0.00023 -0.00442 0.01965 0.01522 2.76542 D14 -1.22616 0.00003 -0.00573 0.01586 0.01012 -1.21604 D15 0.75420 -0.00005 -0.00547 0.01738 0.01191 0.76611 D16 3.07933 -0.00002 -0.00372 -0.02561 -0.02931 3.05002 D17 -1.08367 -0.00007 -0.00392 -0.02633 -0.03023 -1.11390 D18 1.00839 -0.00016 -0.00370 -0.02748 -0.03117 0.97722 D19 -1.01274 0.00004 -0.00232 -0.03146 -0.03379 -1.04653 D20 1.10744 -0.00001 -0.00252 -0.03217 -0.03471 1.07273 D21 -3.08369 -0.00009 -0.00230 -0.03333 -0.03565 -3.11933 D22 1.05455 -0.00006 -0.00348 -0.02836 -0.03184 1.02271 D23 -3.10845 -0.00011 -0.00368 -0.02908 -0.03276 -3.14121 D24 -1.01639 -0.00020 -0.00347 -0.03023 -0.03370 -1.05009 D25 -0.01063 -0.00013 -0.00075 -0.00391 -0.00467 -0.01530 D26 -3.14047 0.00016 -0.00144 0.00506 0.00361 -3.13685 D27 3.11194 -0.00037 0.00084 -0.00923 -0.00838 3.10355 D28 -0.01790 -0.00007 0.00015 -0.00026 -0.00011 -0.01800 D29 -0.16192 0.00020 -0.00128 0.01171 0.01042 -0.15150 D30 -2.13139 0.00032 -0.00112 0.01363 0.01251 -2.11888 D31 2.02047 0.00028 -0.00108 0.01277 0.01169 2.03217 D32 2.96827 -0.00009 -0.00061 0.00300 0.00238 2.97065 D33 0.99880 0.00003 -0.00046 0.00492 0.00447 1.00327 D34 -1.13252 -0.00001 -0.00041 0.00407 0.00365 -1.12887 D35 0.62454 0.00007 0.00029 -0.00264 -0.00236 0.62218 D36 -1.57607 0.00018 0.00084 0.00130 0.00215 -1.57392 D37 2.74897 -0.00002 0.00074 -0.00151 -0.00077 2.74820 D38 2.71550 -0.00006 -0.00000 -0.00460 -0.00459 2.71091 D39 0.51488 0.00005 0.00055 -0.00066 -0.00008 0.51480 D40 -1.44326 -0.00015 0.00046 -0.00347 -0.00300 -1.44626 D41 -1.53584 -0.00005 0.00000 -0.00387 -0.00387 -1.53971 D42 2.54673 0.00007 0.00055 0.00007 0.00064 2.54737 D43 0.58859 -0.00013 0.00046 -0.00274 -0.00228 0.58631 D44 1.56074 -0.00032 0.00036 -0.00701 -0.00665 1.55409 D45 -2.66803 0.00005 -0.00005 -0.00306 -0.00312 -2.67115 D46 -0.50408 0.00002 0.00031 -0.00272 -0.00242 -0.50650 D47 -0.52184 -0.00023 0.00047 -0.00495 -0.00448 -0.52632 D48 1.53257 0.00015 0.00005 -0.00100 -0.00094 1.53163 D49 -2.58666 0.00011 0.00041 -0.00066 -0.00025 -2.58691 D50 -2.58737 -0.00025 0.00043 -0.00585 -0.00542 -2.59278 D51 -0.53296 0.00013 0.00002 -0.00190 -0.00188 -0.53484 D52 1.63100 0.00009 0.00037 -0.00156 -0.00118 1.62981 D53 -0.95295 -0.00018 0.00267 -0.01315 -0.01047 -0.96342 D54 2.97368 -0.00033 0.00410 -0.01178 -0.00769 2.96598 D55 1.04139 0.00013 0.00324 -0.01004 -0.00681 1.03457 D56 1.12406 -0.00023 0.00254 -0.01583 -0.01326 1.11079 D57 -1.23250 -0.00038 0.00397 -0.01446 -0.01048 -1.24298 D58 3.11839 0.00008 0.00310 -0.01272 -0.00960 3.10879 D59 -3.09852 -0.00027 0.00212 -0.01580 -0.01366 -3.11218 D60 0.82810 -0.00041 0.00355 -0.01443 -0.01088 0.81722 D61 -1.10418 0.00004 0.00269 -0.01269 -0.01000 -1.11418 D62 -0.35797 0.00011 -0.00158 0.00608 0.00449 -0.35347 D63 2.81603 -0.00055 0.00356 -0.03847 -0.03491 2.78111 D64 -2.53414 -0.00002 -0.00200 0.00865 0.00667 -2.52747 D65 0.63986 -0.00068 0.00314 -0.03590 -0.03274 0.60712 D66 1.66242 0.00024 -0.00148 0.00951 0.00804 1.67046 D67 -1.44677 -0.00042 0.00365 -0.03504 -0.03136 -1.47814 D68 -2.72575 0.00048 -0.01721 -0.01009 -0.02728 -2.75304 D69 0.52611 -0.00024 -0.01089 -0.02265 -0.03354 0.49258 D70 -0.39373 0.00028 -0.01790 -0.01564 -0.03354 -0.42728 D71 2.85813 -0.00044 -0.01157 -0.02820 -0.03980 2.81834 D72 1.55995 0.00022 -0.01703 -0.01466 -0.03169 1.52826 D73 -1.47136 -0.00050 -0.01071 -0.02723 -0.03794 -1.50931 D74 3.07515 0.00039 -0.00312 0.00552 0.00239 3.07754 D75 0.04057 -0.00034 0.00309 -0.00657 -0.00347 0.03710 D76 0.02259 -0.00032 0.00197 -0.00976 -0.00779 0.01480 D77 3.13426 0.00029 -0.00278 0.03134 0.02861 -3.12031 D78 0.32504 0.00035 -0.00158 0.00925 0.00768 0.33272 D79 -1.76547 -0.00013 -0.00134 0.00464 0.00331 -1.76216 D80 2.45971 -0.00003 -0.00140 0.00497 0.00356 2.46327 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.108082 0.001800 NO RMS Displacement 0.019646 0.001200 NO Predicted change in Energy=-1.012681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003658 0.012969 -0.002626 2 6 0 0.016816 -0.012152 1.509624 3 6 0 1.113762 0.003055 2.273466 4 6 0 2.527592 0.029312 1.744531 5 6 0 2.569385 -0.178706 0.223014 6 6 0 1.388760 0.465146 -0.519650 7 6 0 1.614791 0.438787 -2.026631 8 8 0 2.699163 0.381689 -2.561071 9 8 0 0.467933 0.616228 -2.728399 10 1 0 0.733023 0.641816 -3.667820 11 1 0 1.448105 1.539839 -0.278674 12 6 0 2.687289 -1.699534 0.085930 13 8 0 3.154245 -2.219909 1.257376 14 6 0 3.360007 -1.178208 2.230187 15 1 0 4.431317 -0.943325 2.265931 16 1 0 3.046067 -1.567124 3.203049 17 8 0 2.422936 -2.389692 -0.863987 18 1 0 3.499512 0.227686 -0.195570 19 1 0 3.023241 0.961857 2.048498 20 1 0 1.009125 -0.022542 3.358594 21 1 0 -0.959196 -0.067133 1.992563 22 6 0 -0.558350 -1.320828 -0.550240 23 1 0 -0.664794 -1.280151 -1.637682 24 1 0 0.080171 -2.169659 -0.297314 25 1 0 -1.551112 -1.501029 -0.119404 26 1 0 -0.714864 0.792915 -0.310076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512597 0.000000 3 C 2.535610 1.336778 0.000000 4 C 3.075719 2.522081 1.509761 0.000000 5 C 2.590020 2.863339 2.521156 1.536239 0.000000 6 C 1.552612 2.495595 2.844406 2.571654 1.536220 7 C 2.626269 3.906656 4.351060 3.901607 2.520605 8 O 3.739897 4.890874 5.101922 4.323403 2.842888 9 O 2.831282 4.308039 5.080524 4.959210 3.709294 10 H 3.791015 5.267499 5.987642 5.734909 4.379963 11 H 2.124888 2.766816 2.997817 2.745968 2.112429 12 C 3.190878 3.464908 3.187493 2.401119 1.531539 13 O 4.067641 3.844643 3.183957 2.385165 2.361879 14 C 4.209346 3.613284 2.538281 1.544953 2.377567 15 H 5.072460 4.574593 3.449908 2.200466 2.867916 16 H 4.698284 3.802892 2.657704 2.223669 3.321978 17 O 3.521800 4.132328 4.157257 3.559059 2.468092 18 H 3.515043 3.885149 3.440698 2.178984 1.097954 19 H 3.777515 3.205881 2.148493 1.098956 2.199832 20 H 3.510668 2.098446 1.090462 2.216671 3.505803 21 H 2.213651 1.090346 2.093081 3.496929 3.949004 22 C 1.544856 2.507287 3.538635 4.075769 3.418347 23 H 2.186931 3.460917 4.484078 4.831706 3.890410 24 H 2.204026 2.814937 3.521066 3.872270 3.229679 25 H 2.168051 2.707192 3.884540 4.738357 4.341001 26 H 1.099389 2.120093 3.262275 3.913824 3.466197 6 7 8 9 10 6 C 0.000000 7 C 1.524066 0.000000 8 O 2.427246 1.210268 0.000000 9 O 2.397774 1.356189 2.249755 0.000000 10 H 3.220587 1.874097 2.271182 0.976442 0.000000 11 H 1.102977 2.072547 2.848823 2.795523 3.578281 12 C 2.595909 3.191486 3.367230 4.267170 4.836498 13 O 3.672094 4.497030 4.642838 5.580891 6.189454 14 C 3.761386 4.876571 5.081943 6.014288 6.708205 15 H 4.358945 5.316873 5.296788 6.563837 7.169341 16 H 4.553600 5.781158 6.094530 6.826118 7.578815 17 O 3.055844 3.163088 3.261432 4.041488 4.461762 18 H 2.148649 2.636195 2.501973 3.969466 4.458866 19 H 3.084418 4.343272 4.657225 5.428426 6.166346 20 H 3.927179 5.438777 6.169445 6.144298 7.063150 21 H 3.479573 4.799508 5.858379 4.979072 5.950306 22 C 2.642324 3.162043 4.189677 3.090278 3.903706 23 H 2.917729 2.881412 3.864009 2.463531 3.125589 24 H 2.950260 3.485625 4.300359 3.717755 4.437445 25 H 3.559338 4.174128 5.250828 3.919971 4.732897 26 H 2.139296 2.915349 4.109947 2.697872 3.659734 11 12 13 14 15 11 H 0.000000 12 C 3.487413 0.000000 13 O 4.405232 1.364230 0.000000 14 C 4.163836 2.306983 1.440083 0.000000 15 H 4.641193 2.892385 2.068275 1.097339 0.000000 16 H 4.932454 3.140492 2.055110 1.093744 1.785002 17 O 4.090733 1.203554 2.250294 3.452493 3.990233 18 H 2.436580 2.110243 2.867225 2.807186 2.880714 19 H 2.868945 3.323784 3.281260 2.174005 2.379006 20 H 3.982895 4.042136 3.720897 2.852281 3.708524 21 H 3.679127 4.426832 4.700569 4.466146 5.468096 22 C 3.504715 3.329009 4.226013 4.806728 5.741960 23 H 3.776717 3.792517 4.883602 5.582994 6.428219 24 H 3.953728 2.676744 3.445217 4.257764 5.196787 25 H 4.274056 4.248012 4.955068 5.453795 6.464543 26 H 2.288518 4.236008 5.148205 5.190648 6.011116 16 17 18 19 20 16 H 0.000000 17 O 4.195914 0.000000 18 H 3.870086 2.908000 0.000000 19 H 2.780154 4.480604 2.408668 0.000000 20 H 2.561066 5.043059 4.347036 2.596547 0.000000 21 H 4.444928 4.999297 4.975432 4.113606 2.396313 22 C 5.209575 3.182605 4.357744 4.979145 4.406984 23 H 6.106187 3.371018 4.657758 5.675925 5.417228 24 H 4.627324 2.420348 4.177261 4.896007 4.340360 25 H 5.672488 4.139708 5.338826 5.629415 4.564779 26 H 5.661840 4.503509 4.253653 4.423216 4.134760 21 22 23 24 25 21 H 0.000000 22 C 2.863263 0.000000 23 H 3.838849 1.093396 0.000000 24 H 3.277870 1.091876 1.772790 0.000000 25 H 2.620463 1.097119 1.771867 1.771948 0.000000 26 H 2.470127 2.133093 2.462245 3.067424 2.449051 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.733658 1.567785 0.111473 2 6 0 0.619425 2.211099 -0.096530 3 6 0 1.694112 1.611732 -0.618815 4 6 0 1.737925 0.172945 -1.074169 5 6 0 0.466178 -0.589522 -0.672506 6 6 0 -0.808949 0.265284 -0.730207 7 6 0 -2.052083 -0.600682 -0.564391 8 8 0 -2.110352 -1.781463 -0.823447 9 8 0 -3.145254 0.119842 -0.210739 10 1 0 -3.886586 -0.515350 -0.190821 11 1 0 -0.881152 0.605058 -1.777058 12 6 0 0.823007 -1.153433 0.706004 13 8 0 2.180110 -1.174389 0.843687 14 6 0 2.818825 -0.645848 -0.333822 15 1 0 3.176901 -1.486509 -0.941460 16 1 0 3.675689 -0.050122 -0.006455 17 8 0 0.082514 -1.528636 1.577460 18 1 0 0.321253 -1.464302 -1.320009 19 1 0 1.922412 0.128821 -2.156630 20 1 0 2.623352 2.173660 -0.718100 21 1 0 0.703971 3.246588 0.234329 22 6 0 -1.040744 1.448843 1.620821 23 1 0 -2.053894 1.070870 1.782616 24 1 0 -0.339608 0.788458 2.135110 25 1 0 -0.972661 2.442571 2.080755 26 1 0 -1.490057 2.248205 -0.305114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585134 0.6460885 0.5360400 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 961.2271234930 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.003693 -0.000649 0.003901 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -689.187870066 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000005857 0.000449847 -0.000123107 2 6 -0.000434167 0.000116580 0.000473451 3 6 -0.000423801 -0.000166512 0.000369717 4 6 0.000200072 0.000459908 0.000159041 5 6 0.001134319 0.000226201 -0.000722285 6 6 -0.000424352 -0.000700478 -0.000278784 7 6 -0.000151798 0.001489544 0.000946692 8 8 -0.000242800 -0.000602430 -0.000197996 9 8 0.000609728 -0.000196538 -0.000476779 10 1 -0.000042895 -0.000037063 0.000121375 11 1 0.000342027 -0.000464536 -0.000249621 12 6 -0.002118679 -0.000068374 0.001698614 13 8 0.000124728 0.000208932 -0.000986075 14 6 0.000754157 0.000019856 0.000315000 15 1 -0.000392862 -0.000049198 0.000244973 16 1 0.000221078 0.000123164 -0.000506298 17 8 0.001763482 -0.000149162 -0.000593356 18 1 -0.000351078 0.000230653 0.000170481 19 1 -0.000102061 -0.000527358 -0.000041653 20 1 0.000106801 0.000051346 -0.000349786 21 1 0.000394104 0.000134247 -0.000216777 22 6 -0.000561665 -0.000628429 -0.000185201 23 1 0.000090899 -0.000192815 0.000748025 24 1 -0.000882603 0.000570076 -0.000268023 25 1 0.000242450 0.000090685 -0.000191555 26 1 0.000150773 -0.000388148 0.000139928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118679 RMS 0.000569494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243688 RMS 0.000367758 Search for a local minimum. Step number 7 out of a maximum of 156 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 4 3 5 6 7 DE= 1.72D-05 DEPred=-1.01D-04 R=-1.70D-01 Trust test=-1.70D-01 RLast= 1.58D-01 DXMaxT set to 3.67D-01 ITU= -1 1 1 -1 1 1 0 Eigenvalues --- 0.00179 0.00370 0.00583 0.00608 0.01110 Eigenvalues --- 0.01227 0.01302 0.01764 0.01894 0.02005 Eigenvalues --- 0.02820 0.03485 0.03520 0.04147 0.04261 Eigenvalues --- 0.04721 0.05008 0.05090 0.05244 0.05337 Eigenvalues --- 0.05643 0.05693 0.05735 0.06094 0.06281 Eigenvalues --- 0.06584 0.07644 0.08679 0.11055 0.11410 Eigenvalues --- 0.12432 0.15382 0.15948 0.15982 0.15999 Eigenvalues --- 0.16021 0.17281 0.17775 0.19425 0.19753 Eigenvalues --- 0.20026 0.22397 0.23330 0.25083 0.26204 Eigenvalues --- 0.27642 0.27887 0.28090 0.28630 0.29218 Eigenvalues --- 0.29672 0.30399 0.31161 0.31359 0.31744 Eigenvalues --- 0.31754 0.31812 0.31835 0.31881 0.32057 Eigenvalues --- 0.32542 0.32940 0.33216 0.33279 0.35710 Eigenvalues --- 0.40156 0.49001 0.50011 0.54622 0.56040 Eigenvalues --- 0.99288 0.99814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.81181152D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38610 0.34433 0.26957 Iteration 1 RMS(Cart)= 0.00994500 RMS(Int)= 0.00006505 Iteration 2 RMS(Cart)= 0.00006817 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85839 0.00024 -0.00001 0.00023 0.00022 2.85861 R2 2.93401 0.00094 0.00342 -0.00273 0.00069 2.93470 R3 2.91935 0.00050 0.00085 -0.00015 0.00070 2.92005 R4 2.07754 -0.00041 -0.00089 0.00012 -0.00077 2.07678 R5 2.52614 0.00009 -0.00022 0.00013 -0.00009 2.52606 R6 2.06045 -0.00046 -0.00023 -0.00073 -0.00096 2.05950 R7 2.85303 0.00042 0.00005 0.00052 0.00057 2.85360 R8 2.06067 -0.00036 -0.00020 -0.00056 -0.00076 2.05991 R9 2.90307 0.00019 0.00139 -0.00114 0.00024 2.90331 R10 2.91954 0.00021 -0.00021 0.00080 0.00059 2.92013 R11 2.07673 -0.00051 -0.00026 -0.00086 -0.00112 2.07561 R12 2.90303 0.00025 -0.00052 0.00053 0.00001 2.90305 R13 2.89419 -0.00001 0.00097 -0.00125 -0.00028 2.89391 R14 2.07483 -0.00028 -0.00013 -0.00065 -0.00077 2.07406 R15 2.88007 -0.00037 0.00027 -0.00161 -0.00134 2.87872 R16 2.08432 -0.00049 -0.00049 -0.00044 -0.00092 2.08340 R17 2.28708 -0.00010 -0.00022 -0.00005 -0.00028 2.28680 R18 2.56283 -0.00033 0.00256 -0.00398 -0.00141 2.56141 R19 1.84521 -0.00013 -0.00067 0.00048 -0.00019 1.84502 R20 2.57802 -0.00083 0.00079 -0.00182 -0.00103 2.57700 R21 2.27439 0.00017 -0.00048 0.00053 0.00005 2.27444 R22 2.72136 0.00002 -0.00064 0.00098 0.00034 2.72170 R23 2.07367 -0.00039 -0.00031 -0.00056 -0.00087 2.07280 R24 2.06688 -0.00056 0.00030 -0.00179 -0.00149 2.06539 R25 2.06622 -0.00076 -0.00067 -0.00089 -0.00156 2.06466 R26 2.06335 -0.00102 -0.00031 -0.00119 -0.00150 2.06185 R27 2.07325 -0.00031 -0.00008 -0.00078 -0.00086 2.07240 A1 1.90247 -0.00047 -0.00004 0.00047 0.00043 1.90290 A2 1.92295 -0.00041 -0.00142 0.00098 -0.00045 1.92250 A3 1.87562 0.00028 -0.00014 -0.00037 -0.00051 1.87511 A4 2.04364 0.00124 0.00241 0.00037 0.00278 2.04641 A5 1.85503 -0.00014 -0.00039 -0.00033 -0.00072 1.85431 A6 1.85574 -0.00054 -0.00056 -0.00130 -0.00186 1.85388 A7 2.19222 0.00011 -0.00034 0.00074 0.00041 2.19263 A8 2.01700 -0.00008 0.00046 -0.00098 -0.00052 2.01648 A9 2.07376 -0.00002 -0.00014 0.00022 0.00008 2.07385 A10 2.17543 0.00029 0.00085 -0.00052 0.00034 2.17577 A11 2.08243 -0.00007 0.00032 -0.00033 -0.00000 2.08243 A12 2.02517 -0.00021 -0.00112 0.00085 -0.00027 2.02489 A13 1.94992 -0.00001 0.00066 0.00042 0.00108 1.95100 A14 1.96150 0.00070 0.00112 0.00090 0.00202 1.96352 A15 1.91794 -0.00035 -0.00107 0.00010 -0.00097 1.91697 A16 1.76282 -0.00030 0.00035 -0.00005 0.00030 1.76312 A17 1.95690 0.00022 -0.00059 0.00045 -0.00014 1.95675 A18 1.91058 -0.00023 -0.00034 -0.00187 -0.00221 1.90836 A19 1.98356 -0.00020 -0.00120 0.00219 0.00098 1.98455 A20 1.79795 0.00001 0.00023 0.00057 0.00081 1.79876 A21 1.92892 -0.00005 -0.00176 0.00066 -0.00110 1.92782 A22 2.01759 0.00040 0.00334 -0.00226 0.00108 2.01867 A23 1.88769 0.00003 0.00038 -0.00214 -0.00175 1.88594 A24 1.84233 -0.00019 -0.00118 0.00112 -0.00006 1.84227 A25 1.98907 0.00060 0.00174 0.00178 0.00354 1.99261 A26 2.04568 0.00046 0.00007 0.00286 0.00293 2.04862 A27 1.83306 -0.00021 -0.00191 0.00141 -0.00049 1.83257 A28 1.93563 -0.00066 0.00201 -0.00346 -0.00147 1.93416 A29 1.83527 -0.00032 -0.00275 -0.00054 -0.00330 1.83196 A30 1.79764 -0.00000 -0.00019 -0.00255 -0.00275 1.79489 A31 2.17771 -0.00010 0.00274 -0.00296 -0.00018 2.17753 A32 1.96490 0.00085 -0.00088 0.00250 0.00166 1.96656 A33 2.13572 -0.00071 -0.00144 0.00036 -0.00104 2.13468 A34 1.84594 0.00001 0.00260 -0.00339 -0.00079 1.84515 A35 1.90526 0.00014 -0.00123 0.00164 0.00041 1.90568 A36 2.24357 0.00027 0.00179 -0.00136 0.00041 2.24398 A37 2.13433 -0.00040 -0.00071 -0.00023 -0.00095 2.13338 A38 1.93162 0.00008 0.00149 -0.00109 0.00041 1.93203 A39 1.85047 0.00006 0.00010 0.00083 0.00093 1.85139 A40 1.94868 -0.00004 -0.00177 0.00206 0.00029 1.94897 A41 1.98545 0.00010 0.00121 -0.00139 -0.00018 1.98528 A42 1.89266 -0.00002 -0.00055 0.00140 0.00084 1.89350 A43 1.87826 -0.00000 0.00143 -0.00230 -0.00086 1.87740 A44 1.90431 -0.00010 -0.00036 -0.00058 -0.00095 1.90336 A45 1.93412 0.00014 0.00079 -0.00021 0.00058 1.93470 A46 1.95963 0.00046 0.00093 -0.00011 0.00083 1.96046 A47 1.90447 -0.00013 -0.00044 0.00011 -0.00033 1.90413 A48 1.89255 -0.00024 -0.00027 -0.00009 -0.00036 1.89219 A49 1.88449 -0.00007 -0.00108 0.00090 -0.00018 1.88431 A50 1.88653 -0.00018 -0.00003 -0.00057 -0.00060 1.88593 D1 -0.28126 -0.00007 0.00026 -0.00015 0.00011 -0.28115 D2 2.88242 -0.00019 0.00038 0.00099 0.00137 2.88379 D3 1.98366 0.00089 0.00230 0.00143 0.00373 1.98739 D4 -1.13585 0.00077 0.00243 0.00257 0.00499 -1.13085 D5 -2.28471 0.00019 0.00081 0.00020 0.00101 -2.28370 D6 0.87897 0.00007 0.00093 0.00134 0.00227 0.88124 D7 0.74867 -0.00018 -0.00228 -0.00370 -0.00599 0.74269 D8 3.05040 -0.00005 0.00282 -0.00408 -0.00125 3.04915 D9 -1.25063 0.00004 0.00133 -0.00480 -0.00347 -1.25410 D10 -1.44815 -0.00018 -0.00220 -0.00576 -0.00797 -1.45612 D11 0.85358 -0.00006 0.00290 -0.00614 -0.00323 0.85035 D12 2.83573 0.00003 0.00141 -0.00686 -0.00545 2.83028 D13 2.76542 -0.00015 -0.00267 -0.00408 -0.00675 2.75866 D14 -1.21604 -0.00003 0.00243 -0.00446 -0.00202 -1.21806 D15 0.76611 0.00006 0.00094 -0.00518 -0.00424 0.76188 D16 3.05002 -0.00005 0.02360 -0.02405 -0.00044 3.04958 D17 -1.11390 0.00005 0.02447 -0.02438 0.00008 -1.11382 D18 0.97722 0.00003 0.02472 -0.02509 -0.00037 0.97685 D19 -1.04653 -0.00006 0.02424 -0.02222 0.00202 -1.04451 D20 1.07273 0.00004 0.02511 -0.02256 0.00255 1.07528 D21 -3.11933 0.00002 0.02536 -0.02327 0.00209 -3.11724 D22 1.02271 0.00013 0.02480 -0.02339 0.00141 1.02412 D23 -3.14121 0.00023 0.02567 -0.02373 0.00194 -3.13928 D24 -1.05009 0.00021 0.02592 -0.02443 0.00149 -1.04861 D25 -0.01530 0.00052 0.00400 0.00122 0.00522 -0.01007 D26 -3.13685 0.00006 -0.00004 0.00086 0.00081 -3.13604 D27 3.10355 0.00065 0.00388 0.00004 0.00392 3.10747 D28 -0.01800 0.00018 -0.00016 -0.00033 -0.00049 -0.01849 D29 -0.15150 -0.00033 -0.00447 0.00142 -0.00305 -0.15455 D30 -2.11888 -0.00038 -0.00599 0.00068 -0.00531 -2.12419 D31 2.03217 -0.00031 -0.00555 0.00238 -0.00317 2.02900 D32 2.97065 0.00012 -0.00054 0.00177 0.00123 2.97188 D33 1.00327 0.00007 -0.00206 0.00102 -0.00103 1.00224 D34 -1.12887 0.00014 -0.00162 0.00273 0.00111 -1.12776 D35 0.62218 -0.00027 0.00102 -0.00500 -0.00398 0.61820 D36 -1.57392 -0.00065 -0.00258 -0.00391 -0.00649 -1.58042 D37 2.74820 -0.00041 -0.00065 -0.00574 -0.00639 2.74182 D38 2.71091 0.00038 0.00282 -0.00379 -0.00096 2.70995 D39 0.51480 -0.00000 -0.00078 -0.00269 -0.00347 0.51133 D40 -1.44626 0.00024 0.00116 -0.00452 -0.00336 -1.44962 D41 -1.53971 0.00003 0.00237 -0.00579 -0.00342 -1.54313 D42 2.54737 -0.00035 -0.00123 -0.00470 -0.00593 2.54144 D43 0.58631 -0.00011 0.00071 -0.00653 -0.00582 0.58049 D44 1.55409 0.00023 0.00353 0.00385 0.00738 1.56148 D45 -2.67115 0.00022 0.00198 0.00713 0.00911 -2.66204 D46 -0.50650 0.00013 0.00102 0.00691 0.00793 -0.49856 D47 -0.52632 0.00009 0.00205 0.00297 0.00502 -0.52130 D48 1.53163 0.00009 0.00050 0.00625 0.00674 1.53837 D49 -2.58691 -0.00000 -0.00046 0.00603 0.00557 -2.58134 D50 -2.59278 0.00009 0.00268 0.00326 0.00594 -2.58685 D51 -0.53484 0.00009 0.00113 0.00654 0.00766 -0.52717 D52 1.62981 -0.00001 0.00017 0.00632 0.00649 1.63630 D53 -0.96342 0.00032 0.00240 0.00593 0.00833 -0.95510 D54 2.96598 -0.00028 -0.00147 0.00346 0.00200 2.96798 D55 1.03457 0.00017 -0.00070 0.00819 0.00748 1.04205 D56 1.11079 0.00047 0.00431 0.00670 0.01102 1.12181 D57 -1.24298 -0.00013 0.00045 0.00423 0.00469 -1.23829 D58 3.10879 0.00032 0.00121 0.00896 0.01017 3.11896 D59 -3.11218 0.00050 0.00519 0.00518 0.01036 -3.10182 D60 0.81722 -0.00010 0.00132 0.00271 0.00404 0.82126 D61 -1.11418 0.00035 0.00209 0.00743 0.00951 -1.10467 D62 -0.35347 -0.00020 -0.00038 0.00109 0.00071 -0.35277 D63 2.78111 0.00088 0.01606 0.01035 0.02641 2.80752 D64 -2.52747 -0.00020 -0.00108 -0.00072 -0.00180 -2.52927 D65 0.60712 0.00089 0.01536 0.00853 0.02390 0.63102 D66 1.67046 -0.00034 -0.00270 0.00250 -0.00020 1.67027 D67 -1.47814 0.00075 0.01374 0.01176 0.02550 -1.45263 D68 -2.75304 0.00011 0.04272 -0.03025 0.01246 -2.74058 D69 0.49258 -0.00030 0.03702 -0.02935 0.00768 0.50026 D70 -0.42728 0.00078 0.04759 -0.02836 0.01922 -0.40806 D71 2.81834 0.00036 0.04189 -0.02746 0.01444 2.83277 D72 1.52826 0.00014 0.04515 -0.03167 0.01347 1.54174 D73 -1.50931 -0.00027 0.03945 -0.03077 0.00869 -1.50061 D74 3.07754 0.00025 0.00324 -0.00004 0.00322 3.08076 D75 0.03710 -0.00019 -0.00253 0.00107 -0.00148 0.03562 D76 0.01480 0.00020 0.00181 0.00065 0.00246 0.01726 D77 -3.12031 -0.00081 -0.01338 -0.00791 -0.02130 3.14157 D78 0.33272 -0.00011 -0.00233 -0.00234 -0.00467 0.32805 D79 -1.76216 -0.00009 -0.00001 -0.00595 -0.00597 -1.76812 D80 2.46327 0.00004 -0.00007 -0.00476 -0.00483 2.45844 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.075093 0.001800 NO RMS Displacement 0.009943 0.001200 NO Predicted change in Energy=-8.997701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007160 0.012879 -0.001309 2 6 0 0.014670 -0.012166 1.511038 3 6 0 1.112031 -0.000449 2.274264 4 6 0 2.526019 0.027674 1.744986 5 6 0 2.569348 -0.178146 0.223084 6 6 0 1.386382 0.460396 -0.520454 7 6 0 1.614893 0.432850 -2.026321 8 8 0 2.699313 0.360230 -2.558445 9 8 0 0.473052 0.622357 -2.731662 10 1 0 0.742042 0.642553 -3.670001 11 1 0 1.447635 1.535260 -0.282981 12 6 0 2.698484 -1.697631 0.082883 13 8 0 3.168301 -2.217349 1.252843 14 6 0 3.363077 -1.177312 2.229953 15 1 0 4.432319 -0.936497 2.273226 16 1 0 3.046623 -1.571596 3.198948 17 8 0 2.462673 -2.385463 -0.876223 18 1 0 3.496495 0.235720 -0.193710 19 1 0 3.019778 0.960067 2.050354 20 1 0 1.007949 -0.026379 3.359032 21 1 0 -0.960797 -0.065162 1.994155 22 6 0 -0.571900 -1.317648 -0.547647 23 1 0 -0.679912 -1.277304 -1.634116 24 1 0 0.059926 -2.170702 -0.295536 25 1 0 -1.564784 -1.490503 -0.115239 26 1 0 -0.715190 0.795631 -0.307504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512712 0.000000 3 C 2.535941 1.336732 0.000000 4 C 3.076810 2.522536 1.510061 0.000000 5 C 2.593305 2.865790 2.522436 1.536368 0.000000 6 C 1.552979 2.496372 2.845715 2.572594 1.536227 7 C 2.628327 3.907898 4.351511 3.900907 2.518754 8 O 3.739598 4.889446 5.099473 4.319739 2.836132 9 O 2.838467 4.314306 5.084827 4.960715 3.710227 10 H 3.796984 5.272655 5.990377 5.734347 4.378208 11 H 2.124479 2.768831 3.001755 2.747431 2.109527 12 C 3.202099 3.476100 3.193651 2.401876 1.531393 13 O 4.078035 3.856797 3.191581 2.386391 2.361673 14 C 4.213500 3.617489 2.540507 1.545267 2.378206 15 H 5.077775 4.577220 3.449710 2.200601 2.872080 16 H 4.698702 3.804418 2.658231 2.223218 3.320431 17 O 3.552126 4.162244 4.175894 3.563423 2.468219 18 H 3.516002 3.884677 3.439816 2.177992 1.097545 19 H 3.777412 3.204180 2.147609 1.098365 2.199394 20 H 3.510538 2.098067 1.090059 2.216439 3.506447 21 H 2.213005 1.089838 2.092670 3.496940 3.951124 22 C 1.545225 2.507296 3.540313 4.082053 3.429275 23 H 2.187059 3.460493 4.485181 4.837281 3.900644 24 H 2.204337 2.815144 3.524315 3.883066 3.245989 25 H 2.167794 2.706461 3.885270 4.743413 4.350607 26 H 1.098983 2.119512 3.261596 3.912532 3.466692 6 7 8 9 10 6 C 0.000000 7 C 1.523355 0.000000 8 O 2.426361 1.210122 0.000000 9 O 2.397883 1.355440 2.248322 0.000000 10 H 3.219937 1.872839 2.268518 0.976342 0.000000 11 H 1.102487 2.069424 2.850461 2.789129 3.573050 12 C 2.596672 3.187767 3.348343 4.272768 4.836141 13 O 3.672892 4.493278 4.624909 5.586106 6.188713 14 C 3.762200 4.874898 5.072807 6.017364 6.707547 15 H 4.362762 5.319690 5.294323 6.569225 7.171715 16 H 4.551851 5.776772 6.082775 6.827066 7.576015 17 O 3.063314 3.159802 3.228731 4.055642 4.464824 18 H 2.147048 2.633961 2.498595 3.966345 4.453889 19 H 3.086537 4.344070 4.658705 5.428401 6.165335 20 H 3.928178 5.438870 6.166581 6.148457 7.065797 21 H 3.479759 4.800669 5.856922 4.986176 5.956776 22 C 2.645194 3.167457 4.190396 3.102494 3.913812 23 H 2.920516 2.888699 3.867177 2.478436 3.138890 24 H 2.955123 3.491708 4.300319 3.729150 4.445976 25 H 3.560841 4.178740 5.251380 3.932254 4.744228 26 H 2.138770 2.918087 4.112802 2.705269 3.667879 11 12 13 14 15 11 H 0.000000 12 C 3.485694 0.000000 13 O 4.404716 1.363688 0.000000 14 C 4.164349 2.307017 1.440263 0.000000 15 H 4.642426 2.895361 2.068697 1.096880 0.000000 16 H 4.932864 3.137985 2.054051 1.092956 1.783386 17 O 4.093203 1.203580 2.249244 3.452345 3.987235 18 H 2.427880 2.109780 2.866667 2.808665 2.887150 19 H 2.871748 3.322278 3.279338 2.172211 2.375268 20 H 3.987017 4.047734 3.728740 2.854137 3.705888 21 H 3.680658 4.439398 4.714966 4.470835 5.470175 22 C 3.505376 3.352218 4.247391 4.818589 5.757153 23 H 3.776578 3.812914 4.901730 5.593459 6.443475 24 H 3.957279 2.707210 3.472989 4.275012 5.219160 25 H 4.272944 4.272892 4.980165 5.466427 6.478961 26 H 2.285928 4.245224 5.156960 5.192635 6.013093 16 17 18 19 20 16 H 0.000000 17 O 4.196475 0.000000 18 H 3.870259 2.899175 0.000000 19 H 2.780163 4.479710 2.405777 0.000000 20 H 2.563107 5.061511 4.345519 2.594835 0.000000 21 H 4.447504 5.034185 4.974408 4.110867 2.395904 22 C 5.214899 3.233702 4.369218 4.983749 4.407430 23 H 6.110006 3.417346 4.669731 5.680568 5.417123 24 H 4.635808 2.481233 4.196576 4.905675 4.341975 25 H 5.679391 4.195290 5.348135 5.631456 4.564337 26 H 5.661291 4.532287 4.250263 4.420014 4.133812 21 22 23 24 25 21 H 0.000000 22 C 2.860196 0.000000 23 H 3.835692 1.092570 0.000000 24 H 3.273814 1.091084 1.771246 0.000000 25 H 2.616475 1.096664 1.770717 1.770553 0.000000 26 H 2.469600 2.131702 2.461342 3.065956 2.446464 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.738884 1.572720 0.115960 2 6 0 0.613389 2.219198 -0.088298 3 6 0 1.691251 1.622693 -0.607189 4 6 0 1.739022 0.185557 -1.068321 5 6 0 0.468223 -0.582406 -0.673696 6 6 0 -0.809240 0.269303 -0.725405 7 6 0 -2.048075 -0.602447 -0.564314 8 8 0 -2.096179 -1.785777 -0.812931 9 8 0 -3.148578 0.111427 -0.222997 10 1 0 -3.884280 -0.530118 -0.202862 11 1 0 -0.882902 0.608750 -1.771745 12 6 0 0.825098 -1.159950 0.698983 13 8 0 2.181560 -1.180556 0.837658 14 6 0 2.821182 -0.636035 -0.332273 15 1 0 3.186843 -1.467276 -0.947477 16 1 0 3.673008 -0.039931 0.004781 17 8 0 0.085830 -1.567543 1.556861 18 1 0 0.325201 -1.450372 -1.330039 19 1 0 1.926176 0.147249 -2.149945 20 1 0 2.619122 2.186699 -0.703004 21 1 0 0.694315 3.254097 0.243639 22 6 0 -1.051913 1.458634 1.624840 23 1 0 -2.063951 1.079136 1.784432 24 1 0 -0.351921 0.802911 2.144939 25 1 0 -0.988114 2.453973 2.080804 26 1 0 -1.494884 2.250872 -0.303965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0536530 0.6476412 0.5339120 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.6327779427 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002316 0.000584 -0.001336 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -689.187958630 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.000094437 0.000322572 -0.000117879 2 6 -0.000083701 -0.000037404 0.000223749 3 6 -0.000121769 -0.000065846 0.000070682 4 6 -0.000045920 0.000154767 0.000064953 5 6 0.000029205 -0.000066938 -0.000109831 6 6 -0.000156253 -0.000147891 -0.000038363 7 6 0.000155311 0.000474608 0.000732278 8 8 0.000097787 -0.000160853 -0.000311004 9 8 -0.000176519 -0.000107504 -0.000381136 10 1 -0.000074683 -0.000013030 0.000019912 11 1 0.000029114 -0.000066783 -0.000020902 12 6 0.000474135 -0.000098019 0.000147310 13 8 -0.000213998 0.000361720 -0.000218932 14 6 0.000174453 -0.000178230 0.000089963 15 1 -0.000124209 -0.000049409 0.000017188 16 1 0.000047539 0.000046244 0.000039017 17 8 -0.000138871 -0.000096303 -0.000033746 18 1 -0.000143701 -0.000039425 -0.000018431 19 1 -0.000043436 -0.000119154 -0.000001629 20 1 0.000054389 0.000022946 -0.000087140 21 1 0.000096369 0.000087513 -0.000051349 22 6 -0.000025539 0.000029596 -0.000074396 23 1 0.000070463 -0.000053490 0.000101734 24 1 -0.000049276 -0.000028114 -0.000018563 25 1 0.000056780 -0.000014479 -0.000066550 26 1 0.000017891 -0.000157095 0.000043065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732278 RMS 0.000166415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381174 RMS 0.000078141 Search for a local minimum. Step number 8 out of a maximum of 156 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 4 3 5 6 7 8 DE= -8.86D-05 DEPred=-9.00D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 6.1698D-01 2.1731D-01 Trust test= 9.84D-01 RLast= 7.24D-02 DXMaxT set to 3.67D-01 ITU= 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00239 0.00370 0.00574 0.00606 0.01113 Eigenvalues --- 0.01239 0.01305 0.01764 0.01976 0.02012 Eigenvalues --- 0.02794 0.03476 0.03536 0.04146 0.04288 Eigenvalues --- 0.04723 0.04992 0.05033 0.05236 0.05341 Eigenvalues --- 0.05647 0.05706 0.05762 0.06126 0.06274 Eigenvalues --- 0.06537 0.07525 0.08817 0.11051 0.11408 Eigenvalues --- 0.12510 0.15345 0.15946 0.15989 0.16001 Eigenvalues --- 0.16033 0.17330 0.17748 0.19408 0.20040 Eigenvalues --- 0.20064 0.22477 0.23595 0.25117 0.26295 Eigenvalues --- 0.27661 0.27844 0.27969 0.28601 0.29177 Eigenvalues --- 0.29696 0.30445 0.31083 0.31307 0.31738 Eigenvalues --- 0.31762 0.31804 0.31842 0.31875 0.32057 Eigenvalues --- 0.32516 0.32786 0.33168 0.33276 0.34493 Eigenvalues --- 0.40236 0.48651 0.50316 0.54642 0.56232 Eigenvalues --- 0.99208 1.00210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-8.69184333D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79195 0.07616 0.10606 0.02582 Iteration 1 RMS(Cart)= 0.00292094 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85861 0.00014 -0.00004 0.00036 0.00032 2.85893 R2 2.93470 -0.00015 0.00050 -0.00099 -0.00049 2.93422 R3 2.92005 0.00006 -0.00001 0.00021 0.00020 2.92025 R4 2.07678 -0.00014 0.00003 -0.00046 -0.00044 2.07634 R5 2.52606 -0.00005 -0.00003 -0.00004 -0.00008 2.52598 R6 2.05950 -0.00011 0.00020 -0.00055 -0.00035 2.05914 R7 2.85360 0.00004 -0.00016 0.00042 0.00026 2.85386 R8 2.05991 -0.00009 0.00015 -0.00042 -0.00027 2.05964 R9 2.90331 0.00016 0.00018 0.00055 0.00073 2.90405 R10 2.92013 0.00008 -0.00016 0.00035 0.00019 2.92032 R11 2.07561 -0.00012 0.00023 -0.00061 -0.00038 2.07523 R12 2.90305 0.00001 -0.00001 0.00004 0.00003 2.90308 R13 2.89391 0.00002 0.00022 -0.00008 0.00014 2.89406 R14 2.07406 -0.00013 0.00017 -0.00052 -0.00035 2.07371 R15 2.87872 -0.00006 0.00037 -0.00081 -0.00044 2.87828 R16 2.08340 -0.00007 0.00014 -0.00033 -0.00019 2.08321 R17 2.28680 0.00023 0.00004 0.00008 0.00012 2.28692 R18 2.56141 0.00038 0.00073 0.00008 0.00081 2.56222 R19 1.84502 -0.00004 -0.00009 -0.00003 -0.00012 1.84490 R20 2.57700 -0.00027 0.00038 -0.00085 -0.00047 2.57652 R21 2.27444 0.00011 -0.00009 0.00015 0.00006 2.27450 R22 2.72170 -0.00008 -0.00016 -0.00020 -0.00036 2.72134 R23 2.07280 -0.00013 0.00015 -0.00052 -0.00037 2.07243 R24 2.06539 0.00000 0.00042 -0.00045 -0.00003 2.06536 R25 2.06466 -0.00011 0.00027 -0.00062 -0.00034 2.06431 R26 2.06185 -0.00001 0.00027 -0.00040 -0.00013 2.06172 R27 2.07240 -0.00008 0.00020 -0.00043 -0.00023 2.07217 A1 1.90290 0.00006 0.00005 -0.00005 0.00001 1.90291 A2 1.92250 0.00006 -0.00011 0.00036 0.00025 1.92275 A3 1.87511 -0.00003 0.00004 0.00025 0.00029 1.87540 A4 2.04641 -0.00013 -0.00013 -0.00042 -0.00055 2.04587 A5 1.85431 0.00004 -0.00001 0.00038 0.00038 1.85469 A6 1.85388 0.00001 0.00017 -0.00048 -0.00031 1.85357 A7 2.19263 -0.00004 -0.00008 -0.00040 -0.00048 2.19215 A8 2.01648 0.00002 0.00017 0.00007 0.00024 2.01672 A9 2.07385 0.00003 -0.00008 0.00034 0.00026 2.07410 A10 2.17577 -0.00000 0.00009 0.00002 0.00011 2.17588 A11 2.08243 0.00005 0.00005 0.00020 0.00025 2.08268 A12 2.02489 -0.00005 -0.00014 -0.00020 -0.00034 2.02456 A13 1.95100 0.00000 -0.00008 0.00057 0.00049 1.95149 A14 1.96352 0.00002 -0.00022 0.00038 0.00015 1.96367 A15 1.91697 -0.00002 0.00000 -0.00053 -0.00052 1.91645 A16 1.76312 -0.00001 0.00001 0.00039 0.00040 1.76352 A17 1.95675 0.00003 -0.00009 0.00003 -0.00006 1.95669 A18 1.90836 -0.00002 0.00039 -0.00079 -0.00040 1.90797 A19 1.98455 -0.00004 -0.00032 -0.00017 -0.00049 1.98405 A20 1.79876 -0.00003 -0.00014 0.00046 0.00031 1.79907 A21 1.92782 0.00006 -0.00013 0.00018 0.00004 1.92786 A22 2.01867 0.00009 0.00036 0.00077 0.00113 2.01980 A23 1.88594 -0.00004 0.00042 -0.00101 -0.00058 1.88536 A24 1.84227 -0.00002 -0.00022 -0.00015 -0.00037 1.84189 A25 1.99261 0.00001 -0.00024 0.00058 0.00034 1.99295 A26 2.04862 -0.00006 -0.00077 0.00038 -0.00040 2.04822 A27 1.83257 0.00002 -0.00033 0.00005 -0.00028 1.83229 A28 1.93416 0.00006 0.00062 0.00004 0.00067 1.93483 A29 1.83196 -0.00001 0.00022 -0.00066 -0.00044 1.83152 A30 1.79489 -0.00001 0.00065 -0.00071 -0.00005 1.79483 A31 2.17753 0.00023 0.00047 0.00077 0.00124 2.17877 A32 1.96656 0.00008 -0.00060 0.00067 0.00007 1.96663 A33 2.13468 -0.00029 0.00003 -0.00102 -0.00098 2.13370 A34 1.84515 0.00012 0.00065 -0.00089 -0.00024 1.84491 A35 1.90568 -0.00005 -0.00031 0.00018 -0.00013 1.90555 A36 2.24398 0.00005 0.00021 0.00012 0.00034 2.24432 A37 2.13338 -0.00000 0.00009 -0.00024 -0.00014 2.13324 A38 1.93203 0.00023 0.00018 0.00075 0.00092 1.93296 A39 1.85139 -0.00013 -0.00013 -0.00028 -0.00042 1.85097 A40 1.94897 0.00006 -0.00046 0.00061 0.00015 1.94912 A41 1.98528 0.00001 0.00032 -0.00029 0.00002 1.98530 A42 1.89350 0.00001 -0.00036 0.00040 0.00004 1.89354 A43 1.87740 0.00010 0.00047 0.00022 0.00068 1.87808 A44 1.90336 -0.00004 0.00017 -0.00061 -0.00044 1.90292 A45 1.93470 0.00001 -0.00005 0.00020 0.00015 1.93485 A46 1.96046 0.00006 0.00003 0.00040 0.00043 1.96089 A47 1.90413 0.00005 -0.00004 0.00041 0.00037 1.90451 A48 1.89219 -0.00006 0.00005 -0.00062 -0.00057 1.89162 A49 1.88431 -0.00002 -0.00014 0.00001 -0.00013 1.88419 A50 1.88593 -0.00005 0.00016 -0.00044 -0.00029 1.88564 D1 -0.28115 0.00002 0.00064 -0.00298 -0.00234 -0.28349 D2 2.88379 -0.00000 0.00013 -0.00322 -0.00310 2.88070 D3 1.98739 -0.00006 0.00044 -0.00330 -0.00286 1.98453 D4 -1.13085 -0.00008 -0.00008 -0.00354 -0.00362 -1.13447 D5 -2.28370 -0.00003 0.00060 -0.00354 -0.00294 -2.28664 D6 0.88124 -0.00006 0.00009 -0.00378 -0.00369 0.87755 D7 0.74269 0.00001 -0.00003 0.00169 0.00165 0.74434 D8 3.04915 0.00004 -0.00016 0.00280 0.00264 3.05179 D9 -1.25410 0.00001 0.00003 0.00216 0.00218 -1.25192 D10 -1.45612 -0.00002 0.00017 0.00157 0.00174 -1.45438 D11 0.85035 0.00002 0.00004 0.00269 0.00273 0.85308 D12 2.83028 -0.00002 0.00023 0.00204 0.00227 2.83255 D13 2.75866 0.00002 0.00004 0.00215 0.00219 2.76085 D14 -1.21806 0.00006 -0.00009 0.00327 0.00318 -1.21488 D15 0.76188 0.00002 0.00010 0.00262 0.00272 0.76460 D16 3.04958 0.00003 0.00450 0.00397 0.00846 3.05804 D17 -1.11382 -0.00000 0.00454 0.00360 0.00814 -1.10568 D18 0.97685 0.00001 0.00472 0.00358 0.00830 0.98515 D19 -1.04451 0.00005 0.00437 0.00388 0.00825 -1.03626 D20 1.07528 0.00003 0.00441 0.00351 0.00792 1.08320 D21 -3.11724 0.00004 0.00460 0.00349 0.00809 -3.10915 D22 1.02412 0.00003 0.00441 0.00376 0.00817 1.03229 D23 -3.13928 0.00000 0.00445 0.00339 0.00784 -3.13143 D24 -1.04861 0.00002 0.00464 0.00337 0.00800 -1.04060 D25 -0.01007 -0.00001 -0.00036 0.00193 0.00156 -0.00851 D26 -3.13604 -0.00003 -0.00044 0.00011 -0.00033 -3.13637 D27 3.10747 0.00001 0.00017 0.00217 0.00234 3.10981 D28 -0.01849 -0.00001 0.00009 0.00035 0.00045 -0.01805 D29 -0.15455 -0.00003 -0.00056 0.00091 0.00036 -0.15419 D30 -2.12419 -0.00003 -0.00038 -0.00015 -0.00053 -2.12472 D31 2.02900 -0.00001 -0.00073 0.00097 0.00025 2.02924 D32 2.97188 -0.00001 -0.00048 0.00268 0.00220 2.97408 D33 1.00224 -0.00001 -0.00031 0.00162 0.00131 1.00355 D34 -1.12776 0.00001 -0.00065 0.00274 0.00209 -1.12567 D35 0.61820 0.00002 0.00110 -0.00255 -0.00145 0.61675 D36 -1.58042 -0.00004 0.00095 -0.00373 -0.00278 -1.58320 D37 2.74182 -0.00002 0.00132 -0.00385 -0.00253 2.73928 D38 2.70995 0.00004 0.00081 -0.00163 -0.00082 2.70912 D39 0.51133 -0.00002 0.00065 -0.00281 -0.00216 0.50917 D40 -1.44962 -0.00000 0.00103 -0.00293 -0.00190 -1.45153 D41 -1.54313 0.00002 0.00122 -0.00231 -0.00109 -1.54422 D42 2.54144 -0.00004 0.00107 -0.00349 -0.00242 2.53901 D43 0.58049 -0.00002 0.00145 -0.00362 -0.00217 0.57832 D44 1.56148 0.00004 -0.00071 0.00252 0.00181 1.56329 D45 -2.66204 0.00001 -0.00148 0.00316 0.00169 -2.66035 D46 -0.49856 0.00000 -0.00138 0.00260 0.00123 -0.49733 D47 -0.52130 0.00003 -0.00052 0.00145 0.00093 -0.52037 D48 1.53837 0.00000 -0.00129 0.00210 0.00081 1.53918 D49 -2.58134 -0.00000 -0.00118 0.00154 0.00035 -2.58099 D50 -2.58685 0.00002 -0.00058 0.00155 0.00097 -2.58588 D51 -0.52717 -0.00001 -0.00135 0.00219 0.00084 -0.52633 D52 1.63630 -0.00002 -0.00125 0.00163 0.00038 1.63668 D53 -0.95510 -0.00000 -0.00074 0.00119 0.00045 -0.95464 D54 2.96798 0.00002 0.00001 0.00001 0.00002 2.96800 D55 1.04205 0.00001 -0.00113 0.00114 0.00002 1.04207 D56 1.12181 -0.00002 -0.00091 0.00226 0.00135 1.12316 D57 -1.23829 0.00000 -0.00017 0.00108 0.00091 -1.23738 D58 3.11896 0.00000 -0.00130 0.00221 0.00091 3.11987 D59 -3.10182 -0.00002 -0.00066 0.00182 0.00116 -3.10066 D60 0.82126 0.00000 0.00008 0.00064 0.00072 0.82198 D61 -1.10467 0.00000 -0.00105 0.00177 0.00072 -1.10395 D62 -0.35277 0.00004 -0.00051 0.00360 0.00309 -0.34968 D63 2.80752 -0.00008 -0.00140 -0.00061 -0.00202 2.80551 D64 -2.52927 0.00007 -0.00022 0.00301 0.00279 -2.52648 D65 0.63102 -0.00005 -0.00111 -0.00121 -0.00232 0.62871 D66 1.67027 0.00008 -0.00081 0.00393 0.00312 1.67339 D67 -1.45263 -0.00004 -0.00170 -0.00028 -0.00198 -1.45461 D68 -2.74058 0.00007 0.00349 -0.00196 0.00153 -2.73905 D69 0.50026 -0.00012 0.00440 -0.00657 -0.00217 0.49809 D70 -0.40806 0.00008 0.00301 -0.00065 0.00237 -0.40569 D71 2.83277 -0.00010 0.00392 -0.00525 -0.00133 2.83145 D72 1.54174 0.00008 0.00384 -0.00174 0.00210 1.54384 D73 -1.50061 -0.00010 0.00474 -0.00634 -0.00159 -1.50221 D74 3.08076 0.00012 -0.00053 0.00322 0.00268 3.08345 D75 0.03562 -0.00009 0.00032 -0.00137 -0.00105 0.03458 D76 0.01726 -0.00004 0.00023 -0.00289 -0.00266 0.01460 D77 3.14157 0.00007 0.00106 0.00101 0.00206 -3.13955 D78 0.32805 0.00003 0.00019 0.00096 0.00115 0.32919 D79 -1.76812 0.00002 0.00100 0.00018 0.00118 -1.76694 D80 2.45844 0.00002 0.00074 0.00057 0.00131 2.45975 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.019135 0.001800 NO RMS Displacement 0.002921 0.001200 NO Predicted change in Energy=-4.338417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006934 0.013085 -0.001211 2 6 0 0.014385 -0.010489 1.511335 3 6 0 1.111865 -0.000099 2.274338 4 6 0 2.525969 0.026726 1.744914 5 6 0 2.569699 -0.178215 0.222513 6 6 0 1.386364 0.460605 -0.520236 7 6 0 1.613625 0.434866 -2.026086 8 8 0 2.696884 0.360902 -2.560530 9 8 0 0.470575 0.623207 -2.730598 10 1 0 0.738696 0.642194 -3.669145 11 1 0 1.447733 1.535108 -0.281616 12 6 0 2.701400 -1.697432 0.080975 13 8 0 3.168272 -2.217573 1.251636 14 6 0 3.362294 -1.178846 2.230007 15 1 0 4.431370 -0.938451 2.274752 16 1 0 3.044948 -1.573508 3.198537 17 8 0 2.465062 -2.385383 -0.877958 18 1 0 3.496109 0.237128 -0.193960 19 1 0 3.020217 0.958411 2.050926 20 1 0 1.008199 -0.024408 3.359040 21 1 0 -0.961082 -0.060374 1.994364 22 6 0 -0.570226 -1.318460 -0.546865 23 1 0 -0.669786 -1.282213 -1.634103 24 1 0 0.057699 -2.172022 -0.287138 25 1 0 -1.566630 -1.488044 -0.121626 26 1 0 -0.715441 0.794595 -0.308649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512880 0.000000 3 C 2.535747 1.336692 0.000000 4 C 3.076481 2.522696 1.510198 0.000000 5 C 2.593393 2.866849 2.523290 1.536756 0.000000 6 C 1.552721 2.496305 2.845566 2.572519 1.536245 7 C 2.627590 3.907590 4.351391 3.901203 2.519154 8 O 3.739215 4.890176 5.100839 4.321775 2.837632 9 O 2.837220 4.313198 5.084206 4.960911 3.710723 10 H 3.795455 5.271432 5.989723 5.734560 4.378429 11 H 2.123968 2.767315 3.000429 2.746749 2.109130 12 C 3.204325 3.480194 3.196623 2.402538 1.531469 13 O 4.077670 3.858194 3.192478 2.385950 2.361432 14 C 4.213161 3.618016 2.540834 1.545367 2.378970 15 H 5.077792 4.577518 3.449582 2.200648 2.873232 16 H 4.697835 3.804470 2.658301 2.223310 3.321058 17 O 3.554167 4.165893 4.178241 3.563908 2.468517 18 H 3.515489 3.884810 3.439970 2.178227 1.097359 19 H 3.777374 3.203896 2.147198 1.098163 2.199541 20 H 3.510440 2.098064 1.089915 2.216222 3.507098 21 H 2.213168 1.089652 2.092637 3.497046 3.952183 22 C 1.545330 2.507737 3.539307 4.080220 3.428006 23 H 2.187122 3.461091 4.482634 4.831555 3.893596 24 H 2.204682 2.812224 3.519897 3.880217 3.247330 25 H 2.168072 2.710966 3.889596 4.746352 4.352390 26 H 1.098752 2.119705 3.262271 3.913244 3.467078 6 7 8 9 10 6 C 0.000000 7 C 1.523120 0.000000 8 O 2.426975 1.210186 0.000000 9 O 2.398085 1.355867 2.248151 0.000000 10 H 3.219950 1.873000 2.267742 0.976279 0.000000 11 H 1.102389 2.069113 2.851769 2.789967 3.574267 12 C 2.597672 3.188989 3.348778 4.273978 4.836264 13 O 3.672514 4.493975 4.626375 5.586214 6.188310 14 C 3.762437 4.876087 5.075711 6.018059 6.708162 15 H 4.363642 5.321925 5.298746 6.571164 7.173854 16 H 4.551680 5.777450 6.085224 6.826976 7.575829 17 O 3.064508 3.161795 3.229067 4.057323 4.465119 18 H 2.146491 2.634299 2.500948 3.967046 4.454696 19 H 3.086772 4.344494 4.661233 5.429181 6.166404 20 H 3.927725 5.438479 6.167774 6.147531 7.064869 21 H 3.479243 4.799833 5.857068 4.984194 5.954677 22 C 2.644622 3.167247 4.189166 3.101939 3.912297 23 H 2.916482 2.883743 3.859088 2.476560 3.135053 24 H 2.958110 3.498673 4.306892 3.735542 4.452139 25 H 3.560379 4.175952 5.248277 3.926108 4.736806 26 H 2.138668 2.916083 4.111328 2.702192 3.664788 11 12 13 14 15 11 H 0.000000 12 C 3.486039 0.000000 13 O 4.403831 1.363437 0.000000 14 C 4.164052 2.307390 1.440072 0.000000 15 H 4.642801 2.895083 2.068414 1.096684 0.000000 16 H 4.932145 3.138881 2.054374 1.092940 1.782931 17 O 4.094000 1.203613 2.248963 3.452565 3.987425 18 H 2.426578 2.109425 2.867539 2.810427 2.889850 19 H 2.871591 3.322026 3.278363 2.171855 2.374771 20 H 3.984929 4.051129 3.730555 2.854681 3.705301 21 H 3.678048 4.444635 4.717702 4.471921 5.470665 22 C 3.505049 3.352811 4.244924 4.816142 5.755162 23 H 3.774971 3.805101 4.892144 5.585668 6.435768 24 H 3.959171 2.711069 3.470671 4.271154 5.216701 25 H 4.272169 4.277963 4.983709 5.469924 6.482336 26 H 2.286572 4.246976 5.156633 5.192991 6.013906 16 17 18 19 20 16 H 0.000000 17 O 4.196811 0.000000 18 H 3.871819 2.899737 0.000000 19 H 2.779971 4.479679 2.405460 0.000000 20 H 2.563946 5.064465 4.345331 2.593320 0.000000 21 H 4.448357 5.039282 4.974316 4.109971 2.396185 22 C 5.211772 3.234335 4.368006 4.982363 4.407050 23 H 6.102336 3.408227 4.662305 5.675910 5.415642 24 H 4.629450 2.487969 4.199446 4.903332 4.337085 25 H 5.683083 4.199024 5.349091 5.634207 4.570231 26 H 5.661165 4.533428 4.249833 4.421489 4.134446 21 22 23 24 25 21 H 0.000000 22 C 2.862410 0.000000 23 H 3.839728 1.092388 0.000000 24 H 3.271425 1.091017 1.770681 0.000000 25 H 2.623422 1.096544 1.770391 1.770216 0.000000 26 H 2.468842 2.131392 2.464151 3.065782 2.443346 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.738890 1.572277 0.118329 2 6 0 0.612698 2.220395 -0.086513 3 6 0 1.690829 1.624447 -0.605382 4 6 0 1.739197 0.187512 -1.067524 5 6 0 0.468195 -0.581764 -0.674600 6 6 0 -0.809059 0.270373 -0.724917 7 6 0 -2.048549 -0.600437 -0.566021 8 8 0 -2.098456 -1.783805 -0.814416 9 8 0 -3.148561 0.113675 -0.221938 10 1 0 -3.884222 -0.527798 -0.201115 11 1 0 -0.881945 0.611692 -1.770599 12 6 0 0.825309 -1.163985 0.696124 13 8 0 2.181461 -1.181671 0.835762 14 6 0 2.821812 -0.634334 -0.332220 15 1 0 3.188920 -1.463849 -0.948541 16 1 0 3.672914 -0.038025 0.006245 17 8 0 0.086386 -1.572603 1.553860 18 1 0 0.324851 -1.447613 -1.333351 19 1 0 1.927025 0.150573 -2.148874 20 1 0 2.618135 2.188929 -0.702228 21 1 0 0.692433 3.255609 0.244114 22 6 0 -1.050048 1.454612 1.627429 23 1 0 -2.058306 1.065902 1.787529 24 1 0 -0.344283 0.804904 2.147134 25 1 0 -0.995003 2.449977 2.084185 26 1 0 -1.496130 2.250353 -0.298873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0534583 0.6476055 0.5337293 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.5695796611 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000854 -0.000112 0.000020 Ang= -0.10 deg. 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) = -689.187962690 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.000063970 0.000073749 -0.000050519 2 6 -0.000012289 0.000002678 0.000049744 3 6 -0.000020060 0.000015406 -0.000050199 4 6 -0.000098783 0.000009061 0.000007836 5 6 0.000211085 -0.000037591 -0.000047683 6 6 -0.000102459 -0.000022583 -0.000013464 7 6 -0.000006467 0.000004886 0.000187526 8 8 0.000085673 0.000003652 -0.000035778 9 8 -0.000037416 -0.000005113 -0.000114041 10 1 -0.000046539 0.000008798 -0.000014215 11 1 0.000036786 0.000011885 0.000018607 12 6 -0.000326668 -0.000097865 0.000270068 13 8 0.000041782 0.000082181 -0.000099955 14 6 0.000065909 -0.000052023 -0.000060228 15 1 0.000002499 0.000001355 0.000007168 16 1 -0.000010993 -0.000016128 0.000002648 17 8 0.000079542 0.000021287 -0.000078829 18 1 -0.000018265 0.000055412 -0.000016366 19 1 -0.000002253 0.000008022 0.000000518 20 1 0.000027036 0.000001430 0.000005865 21 1 -0.000002519 0.000013019 0.000003113 22 6 0.000018495 0.000014755 -0.000018926 23 1 0.000015460 -0.000005222 -0.000001442 24 1 0.000049598 -0.000050111 0.000036206 25 1 0.000002647 -0.000003955 0.000006660 26 1 -0.000015770 -0.000036984 0.000005688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326668 RMS 0.000071208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136314 RMS 0.000034612 Search for a local minimum. Step number 9 out of a maximum of 156 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 4 3 5 6 7 8 9 DE= -4.06D-06 DEPred=-4.34D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 6.1698D-01 8.8973D-02 Trust test= 9.36D-01 RLast= 2.97D-02 DXMaxT set to 3.67D-01 ITU= 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00226 0.00283 0.00543 0.00694 0.01144 Eigenvalues --- 0.01225 0.01307 0.01758 0.01999 0.02310 Eigenvalues --- 0.02978 0.03468 0.03562 0.04134 0.04299 Eigenvalues --- 0.04761 0.04817 0.05051 0.05304 0.05337 Eigenvalues --- 0.05647 0.05714 0.05786 0.06219 0.06285 Eigenvalues --- 0.06667 0.07486 0.09225 0.11267 0.11417 Eigenvalues --- 0.12477 0.15361 0.15932 0.15962 0.15994 Eigenvalues --- 0.16033 0.17424 0.17857 0.19535 0.19994 Eigenvalues --- 0.20112 0.22398 0.23901 0.25083 0.26416 Eigenvalues --- 0.26946 0.27711 0.27992 0.28581 0.29150 Eigenvalues --- 0.29694 0.30385 0.31028 0.31361 0.31710 Eigenvalues --- 0.31751 0.31829 0.31846 0.31905 0.32062 Eigenvalues --- 0.32478 0.32907 0.33133 0.33275 0.35002 Eigenvalues --- 0.40106 0.48289 0.49716 0.54618 0.56122 Eigenvalues --- 0.99166 1.00193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-5.17603000D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65714 -0.44226 -0.08400 -0.15609 0.02521 Iteration 1 RMS(Cart)= 0.00330593 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85893 0.00003 0.00025 0.00001 0.00025 2.85918 R2 2.93422 -0.00009 -0.00067 -0.00006 -0.00073 2.93349 R3 2.92025 -0.00000 0.00023 -0.00013 0.00009 2.92035 R4 2.07634 -0.00002 -0.00042 0.00018 -0.00024 2.07610 R5 2.52598 -0.00003 -0.00002 -0.00000 -0.00002 2.52596 R6 2.05914 0.00000 -0.00051 0.00031 -0.00020 2.05894 R7 2.85386 -0.00003 0.00042 -0.00024 0.00018 2.85404 R8 2.05964 0.00000 -0.00039 0.00024 -0.00015 2.05949 R9 2.90405 -0.00004 0.00041 -0.00020 0.00021 2.90426 R10 2.92032 0.00005 0.00028 0.00006 0.00034 2.92066 R11 2.07523 0.00001 -0.00056 0.00034 -0.00022 2.07501 R12 2.90308 -0.00004 -0.00015 0.00002 -0.00013 2.90296 R13 2.89406 -0.00001 -0.00006 -0.00002 -0.00008 2.89397 R14 2.07371 0.00001 -0.00045 0.00027 -0.00018 2.07353 R15 2.87828 -0.00002 -0.00072 0.00038 -0.00033 2.87795 R16 2.08321 0.00002 -0.00036 0.00030 -0.00006 2.08315 R17 2.28692 0.00009 -0.00002 0.00017 0.00015 2.28707 R18 2.56222 0.00014 -0.00002 0.00037 0.00035 2.56257 R19 1.84490 0.00000 -0.00002 -0.00003 -0.00004 1.84486 R20 2.57652 -0.00011 -0.00068 0.00014 -0.00054 2.57598 R21 2.27450 0.00004 0.00010 0.00001 0.00011 2.27461 R22 2.72134 -0.00002 -0.00015 0.00001 -0.00015 2.72120 R23 2.07243 0.00000 -0.00046 0.00025 -0.00021 2.07222 R24 2.06536 0.00001 -0.00051 0.00045 -0.00006 2.06530 R25 2.06431 0.00000 -0.00065 0.00044 -0.00022 2.06410 R26 2.06172 0.00008 -0.00040 0.00045 0.00005 2.06177 R27 2.07217 0.00000 -0.00041 0.00027 -0.00014 2.07203 A1 1.90291 0.00005 -0.00029 -0.00013 -0.00042 1.90249 A2 1.92275 -0.00002 0.00010 -0.00025 -0.00014 1.92260 A3 1.87540 -0.00001 0.00020 0.00026 0.00045 1.87585 A4 2.04587 -0.00007 -0.00010 -0.00055 -0.00066 2.04521 A5 1.85469 0.00001 0.00036 0.00032 0.00068 1.85537 A6 1.85357 0.00004 -0.00023 0.00047 0.00024 1.85382 A7 2.19215 -0.00004 -0.00035 -0.00017 -0.00053 2.19162 A8 2.01672 0.00002 0.00004 0.00019 0.00023 2.01695 A9 2.07410 0.00002 0.00030 -0.00002 0.00029 2.07439 A10 2.17588 -0.00001 0.00003 -0.00009 -0.00006 2.17581 A11 2.08268 0.00003 0.00014 0.00013 0.00027 2.08295 A12 2.02456 -0.00002 -0.00016 -0.00005 -0.00021 2.02435 A13 1.95149 0.00002 0.00041 -0.00018 0.00022 1.95172 A14 1.96367 0.00000 0.00041 0.00004 0.00046 1.96413 A15 1.91645 0.00000 -0.00041 0.00014 -0.00027 1.91618 A16 1.76352 -0.00004 0.00026 -0.00032 -0.00007 1.76345 A17 1.95669 -0.00001 0.00004 -0.00009 -0.00005 1.95664 A18 1.90797 0.00002 -0.00066 0.00039 -0.00027 1.90770 A19 1.98405 0.00002 -0.00021 -0.00030 -0.00052 1.98353 A20 1.79907 -0.00000 0.00039 -0.00055 -0.00015 1.79892 A21 1.92786 0.00000 0.00012 0.00028 0.00041 1.92827 A22 2.01980 -0.00006 0.00060 -0.00087 -0.00027 2.01953 A23 1.88536 -0.00002 -0.00079 0.00062 -0.00016 1.88520 A24 1.84189 0.00006 -0.00006 0.00088 0.00083 1.84272 A25 1.99295 -0.00004 0.00031 -0.00097 -0.00066 1.99229 A26 2.04822 0.00005 0.00080 -0.00046 0.00035 2.04857 A27 1.83229 0.00002 0.00018 0.00031 0.00049 1.83278 A28 1.93483 -0.00002 -0.00001 0.00005 0.00004 1.93486 A29 1.83152 0.00002 -0.00072 0.00059 -0.00014 1.83138 A30 1.79483 -0.00001 -0.00090 0.00089 -0.00002 1.79482 A31 2.17877 -0.00004 0.00060 -0.00032 0.00027 2.17905 A32 1.96663 0.00006 0.00075 -0.00030 0.00044 1.96707 A33 2.13370 -0.00002 -0.00089 0.00038 -0.00051 2.13319 A34 1.84491 0.00009 -0.00071 0.00060 -0.00011 1.84480 A35 1.90555 0.00001 0.00018 -0.00021 -0.00005 1.90550 A36 2.24432 -0.00005 0.00016 -0.00022 -0.00008 2.24424 A37 2.13324 0.00004 -0.00025 0.00033 0.00006 2.13330 A38 1.93296 0.00001 0.00052 -0.00013 0.00039 1.93335 A39 1.85097 -0.00002 -0.00019 0.00006 -0.00014 1.85084 A40 1.94912 0.00000 0.00060 -0.00050 0.00009 1.94921 A41 1.98530 0.00001 -0.00033 0.00039 0.00007 1.98536 A42 1.89354 0.00002 0.00051 -0.00042 0.00008 1.89362 A43 1.87808 -0.00002 0.00001 0.00013 0.00014 1.87822 A44 1.90292 -0.00000 -0.00055 0.00032 -0.00023 1.90268 A45 1.93485 0.00001 0.00031 -0.00022 0.00009 1.93494 A46 1.96089 -0.00003 0.00027 -0.00022 0.00005 1.96093 A47 1.90451 0.00000 0.00030 -0.00007 0.00023 1.90474 A48 1.89162 0.00001 -0.00047 0.00019 -0.00028 1.89135 A49 1.88419 0.00001 -0.00003 0.00015 0.00012 1.88430 A50 1.88564 0.00000 -0.00041 0.00019 -0.00022 1.88542 D1 -0.28349 -0.00002 -0.00314 -0.00053 -0.00367 -0.28716 D2 2.88070 0.00001 -0.00268 -0.00060 -0.00327 2.87742 D3 1.98453 -0.00009 -0.00342 -0.00154 -0.00496 1.97957 D4 -1.13447 -0.00006 -0.00296 -0.00161 -0.00456 -1.13903 D5 -2.28664 -0.00005 -0.00353 -0.00097 -0.00449 -2.29113 D6 0.87755 -0.00002 -0.00306 -0.00104 -0.00410 0.87345 D7 0.74434 0.00002 0.00232 0.00173 0.00405 0.74839 D8 3.05179 -0.00002 0.00351 0.00024 0.00375 3.05554 D9 -1.25192 0.00001 0.00293 0.00131 0.00424 -1.24768 D10 -1.45438 0.00005 0.00252 0.00263 0.00515 -1.44923 D11 0.85308 0.00002 0.00371 0.00114 0.00484 0.85792 D12 2.83255 0.00004 0.00312 0.00221 0.00534 2.83789 D13 2.76085 0.00003 0.00260 0.00213 0.00473 2.76558 D14 -1.21488 -0.00000 0.00379 0.00064 0.00443 -1.21045 D15 0.76460 0.00002 0.00321 0.00171 0.00492 0.76952 D16 3.05804 0.00001 0.00216 0.00234 0.00450 3.06254 D17 -1.10568 0.00001 0.00196 0.00228 0.00424 -1.10144 D18 0.98515 -0.00000 0.00182 0.00234 0.00416 0.98930 D19 -1.03626 0.00001 0.00176 0.00149 0.00325 -1.03301 D20 1.08320 0.00001 0.00157 0.00143 0.00299 1.08619 D21 -3.10915 -0.00000 0.00142 0.00148 0.00291 -3.10625 D22 1.03229 0.00001 0.00200 0.00191 0.00390 1.03619 D23 -3.13143 0.00001 0.00180 0.00184 0.00365 -3.12779 D24 -1.04060 -0.00000 0.00166 0.00190 0.00356 -1.03704 D25 -0.00851 -0.00002 0.00165 -0.00069 0.00096 -0.00755 D26 -3.13637 0.00002 0.00063 -0.00019 0.00044 -3.13593 D27 3.10981 -0.00004 0.00116 -0.00061 0.00055 3.11036 D28 -0.01805 -0.00001 0.00015 -0.00012 0.00003 -0.01802 D29 -0.15419 0.00003 0.00112 0.00034 0.00146 -0.15273 D30 -2.12472 0.00006 0.00030 0.00083 0.00113 -2.12359 D31 2.02924 0.00003 0.00116 0.00019 0.00135 2.03060 D32 2.97408 -0.00001 0.00211 -0.00014 0.00197 2.97606 D33 1.00355 0.00003 0.00129 0.00035 0.00164 1.00519 D34 -1.12567 -0.00000 0.00215 -0.00028 0.00186 -1.12380 D35 0.61675 -0.00000 -0.00216 0.00118 -0.00098 0.61577 D36 -1.58320 0.00006 -0.00306 0.00284 -0.00022 -1.58343 D37 2.73928 -0.00001 -0.00324 0.00199 -0.00126 2.73803 D38 2.70912 -0.00001 -0.00135 0.00096 -0.00038 2.70874 D39 0.50917 0.00005 -0.00225 0.00262 0.00037 0.50955 D40 -1.45153 -0.00002 -0.00243 0.00177 -0.00066 -1.45218 D41 -1.54422 -0.00001 -0.00196 0.00120 -0.00075 -1.54498 D42 2.53901 0.00005 -0.00286 0.00286 0.00000 2.53902 D43 0.57832 -0.00002 -0.00304 0.00201 -0.00103 0.57729 D44 1.56329 -0.00003 0.00185 -0.00095 0.00091 1.56420 D45 -2.66035 -0.00001 0.00267 -0.00169 0.00098 -2.65938 D46 -0.49733 -0.00000 0.00215 -0.00136 0.00079 -0.49654 D47 -0.52037 -0.00003 0.00104 -0.00056 0.00048 -0.51989 D48 1.53918 -0.00001 0.00185 -0.00131 0.00054 1.53972 D49 -2.58099 -0.00000 0.00134 -0.00098 0.00036 -2.58063 D50 -2.58588 -0.00001 0.00114 -0.00046 0.00068 -2.58520 D51 -0.52633 0.00001 0.00195 -0.00120 0.00075 -0.52558 D52 1.63668 0.00002 0.00144 -0.00087 0.00056 1.63725 D53 -0.95464 0.00000 0.00034 -0.00217 -0.00183 -0.95647 D54 2.96800 -0.00000 -0.00115 -0.00057 -0.00172 2.96628 D55 1.04207 0.00001 0.00027 -0.00191 -0.00164 1.04042 D56 1.12316 -0.00003 0.00116 -0.00381 -0.00265 1.12051 D57 -1.23738 -0.00004 -0.00032 -0.00222 -0.00254 -1.23992 D58 3.11987 -0.00002 0.00109 -0.00356 -0.00247 3.11740 D59 -3.10066 -0.00000 0.00090 -0.00278 -0.00188 -3.10254 D60 0.82198 -0.00001 -0.00058 -0.00119 -0.00177 0.82021 D61 -1.10395 0.00001 0.00083 -0.00253 -0.00170 -1.10565 D62 -0.34968 -0.00008 0.00299 -0.00415 -0.00116 -0.35084 D63 2.80551 0.00003 -0.00072 0.00452 0.00380 2.80931 D64 -2.52648 -0.00007 0.00260 -0.00282 -0.00022 -2.52670 D65 0.62871 0.00004 -0.00111 0.00585 0.00474 0.63345 D66 1.67339 -0.00005 0.00327 -0.00372 -0.00045 1.67294 D67 -1.45461 0.00006 -0.00044 0.00496 0.00452 -1.45010 D68 -2.73905 0.00002 0.00254 -0.00424 -0.00170 -2.74074 D69 0.49809 0.00002 -0.00263 -0.00144 -0.00406 0.49403 D70 -0.40569 -0.00002 0.00382 -0.00612 -0.00231 -0.40800 D71 2.83145 -0.00002 -0.00135 -0.00332 -0.00467 2.82677 D72 1.54384 -0.00002 0.00253 -0.00499 -0.00246 1.54138 D73 -1.50221 -0.00002 -0.00263 -0.00219 -0.00482 -1.50703 D74 3.08345 -0.00000 0.00321 -0.00171 0.00150 3.08495 D75 0.03458 -0.00000 -0.00189 0.00105 -0.00085 0.03373 D76 0.01460 0.00005 -0.00252 0.00398 0.00147 0.01607 D77 -3.13955 -0.00005 0.00092 -0.00404 -0.00312 3.14052 D78 0.32919 -0.00001 0.00098 -0.00217 -0.00119 0.32800 D79 -1.76694 -0.00001 0.00012 -0.00139 -0.00127 -1.76821 D80 2.45975 -0.00001 0.00049 -0.00161 -0.00112 2.45863 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.016349 0.001800 NO RMS Displacement 0.003306 0.001200 NO Predicted change in Energy=-2.454761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006766 0.013271 -0.001383 2 6 0 0.013986 -0.007413 1.511347 3 6 0 1.111618 0.002121 2.274125 4 6 0 2.525715 0.026087 1.744284 5 6 0 2.568938 -0.178622 0.221726 6 6 0 1.385925 0.461877 -0.519952 7 6 0 1.613237 0.438783 -2.025659 8 8 0 2.696573 0.367727 -2.560522 9 8 0 0.469521 0.622967 -2.730551 10 1 0 0.737864 0.642671 -3.668996 11 1 0 1.447785 1.535884 -0.279392 12 6 0 2.697811 -1.698028 0.080086 13 8 0 3.165111 -2.218772 1.249974 14 6 0 3.360431 -1.180989 2.228974 15 1 0 4.429723 -0.942141 2.274150 16 1 0 3.042502 -1.575694 3.197259 17 8 0 2.463470 -2.385041 -0.880080 18 1 0 3.495391 0.235869 -0.195251 19 1 0 3.021670 0.956706 2.050365 20 1 0 1.008413 -0.020259 3.358831 21 1 0 -0.961529 -0.054651 1.994305 22 6 0 -0.566124 -1.320989 -0.544585 23 1 0 -0.661134 -1.288916 -1.632245 24 1 0 0.061855 -2.172843 -0.279326 25 1 0 -1.563920 -1.490642 -0.122845 26 1 0 -0.716802 0.792342 -0.311022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513013 0.000000 3 C 2.535516 1.336682 0.000000 4 C 3.075870 2.522730 1.510291 0.000000 5 C 2.592461 2.867092 2.523648 1.536866 0.000000 6 C 1.552337 2.495721 2.844906 2.572119 1.536179 7 C 2.627387 3.907314 4.350912 3.900692 2.518986 8 O 3.739368 4.890513 5.100938 4.321720 2.838255 9 O 2.836712 4.312608 5.083751 4.960680 3.710261 10 H 3.794997 5.270917 5.989214 5.734125 4.377793 11 H 2.123996 2.764831 2.997647 2.745302 2.108941 12 C 3.201549 3.479886 3.196924 2.402445 1.531425 13 O 4.075379 3.858499 3.193445 2.385909 2.361128 14 C 4.211741 3.618144 2.541446 1.545544 2.379127 15 H 5.076741 4.577589 3.449849 2.200788 2.873661 16 H 4.696185 3.804433 2.658945 2.223490 3.321125 17 O 3.553319 4.167975 4.180318 3.564365 2.468478 18 H 3.514575 3.884822 3.440179 2.178549 1.097263 19 H 3.777719 3.204096 2.146998 1.098048 2.199513 20 H 3.510377 2.098154 1.089834 2.216104 3.507385 21 H 2.213359 1.089545 2.092716 3.497128 3.952418 22 C 1.545380 2.507761 3.537028 4.075905 3.423573 23 H 2.187145 3.461244 4.479861 4.825576 3.886300 24 H 2.204780 2.810318 3.514624 3.873098 3.242443 25 H 2.168234 2.712995 3.890027 4.744655 4.349787 26 H 1.098626 2.120068 3.263519 3.914760 3.467373 6 7 8 9 10 6 C 0.000000 7 C 1.522943 0.000000 8 O 2.427053 1.210266 0.000000 9 O 2.398436 1.356054 2.248070 0.000000 10 H 3.220116 1.873074 2.267345 0.976256 0.000000 11 H 1.102355 2.068925 2.850897 2.792596 3.576483 12 C 2.597360 3.190051 3.352634 4.272233 4.834861 13 O 3.672059 4.494517 4.629188 5.584466 6.186732 14 C 3.762217 4.876294 5.077253 6.017350 6.707432 15 H 4.363826 5.322396 5.300341 6.571133 7.173732 16 H 4.551219 5.777524 6.086755 6.825926 7.574824 17 O 3.065247 3.163737 3.233567 4.055637 4.463498 18 H 2.146242 2.633262 2.500001 3.966545 4.453802 19 H 3.086591 4.343489 4.659706 5.429733 6.166480 20 H 3.926821 5.437762 6.167589 6.146927 7.064207 21 H 3.478338 4.799272 5.857181 4.983105 5.953753 22 C 2.643807 3.168595 4.190580 3.103220 3.913859 23 H 2.914262 2.883138 3.857508 2.477893 3.136332 24 H 2.958515 3.503863 4.312782 3.740488 4.458024 25 H 3.559721 4.175848 5.248581 3.924583 4.735443 26 H 2.138766 2.914458 4.109948 2.700031 3.662573 11 12 13 14 15 11 H 0.000000 12 C 3.485681 0.000000 13 O 4.402909 1.363151 0.000000 14 C 4.163113 2.307404 1.439995 0.000000 15 H 4.642536 2.895652 2.068324 1.096574 0.000000 16 H 4.930734 3.138557 2.054386 1.092908 1.782667 17 O 4.094642 1.203670 2.248794 3.452607 3.987139 18 H 2.426893 2.109953 2.867581 2.811150 2.891128 19 H 2.870597 3.321821 3.277936 2.171727 2.374514 20 H 3.981369 4.052054 3.732571 2.855847 3.705639 21 H 3.674819 4.444738 4.718751 4.472477 5.470974 22 C 3.505407 3.344495 4.236575 4.809372 5.748676 23 H 3.775877 3.792356 4.879751 5.576168 6.426274 24 H 3.959224 2.702386 3.459922 4.260979 5.207027 25 H 4.272556 4.271597 4.977805 5.465910 6.478441 26 H 2.288950 4.244348 5.154878 5.193211 6.014837 16 17 18 19 20 16 H 0.000000 17 O 4.197024 0.000000 18 H 3.872466 2.898797 0.000000 19 H 2.780081 4.479550 2.405579 0.000000 20 H 2.565736 5.067322 4.345361 2.592247 0.000000 21 H 4.448925 5.042165 4.974203 4.109971 2.396620 22 C 5.204656 3.228499 4.363685 4.979350 4.405419 23 H 6.092887 3.395644 4.654742 5.671638 5.413660 24 H 4.618168 2.484691 4.195013 4.897146 4.331948 25 H 5.678860 4.194428 5.346280 5.633826 4.571760 26 H 5.661094 4.531415 4.250368 4.424854 4.135760 21 22 23 24 25 21 H 0.000000 22 C 2.864597 0.000000 23 H 3.842592 1.092273 0.000000 24 H 3.271612 1.091043 1.770433 0.000000 25 H 2.628168 1.096469 1.770312 1.770037 0.000000 26 H 2.468162 2.131531 2.465840 3.065882 2.442342 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.736855 1.572119 0.120709 2 6 0 0.614220 2.220565 -0.087437 3 6 0 1.691362 1.623689 -0.607267 4 6 0 1.738393 0.186205 -1.068142 5 6 0 0.466731 -0.581881 -0.674601 6 6 0 -0.809226 0.272100 -0.724550 7 6 0 -2.049938 -0.597019 -0.567633 8 8 0 -2.102346 -1.779574 -0.819750 9 8 0 -3.148332 0.117030 -0.217568 10 1 0 -3.884580 -0.523754 -0.197327 11 1 0 -0.880887 0.614794 -1.769831 12 6 0 0.823707 -1.163414 0.696403 13 8 0 2.179639 -1.183321 0.835082 14 6 0 2.820537 -0.636523 -0.332757 15 1 0 3.187144 -1.466185 -0.948983 16 1 0 3.672114 -0.040923 0.005656 17 8 0 0.084715 -1.574194 1.553125 18 1 0 0.321719 -1.447459 -1.333185 19 1 0 1.926027 0.148420 -2.149380 20 1 0 2.618692 2.187557 -0.706508 21 1 0 0.694400 3.256111 0.241689 22 6 0 -1.042106 1.450283 1.630735 23 1 0 -2.048039 1.057125 1.793783 24 1 0 -0.331946 0.802314 2.146667 25 1 0 -0.989268 2.444778 2.089463 26 1 0 -1.495745 2.250947 -0.291912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0535192 0.6475735 0.5340628 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.6488990862 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000516 -0.000334 0.000548 Ang= -0.09 deg. 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) = -689.187963500 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000022955 -0.000032789 0.000003417 2 6 0.000011779 -0.000000467 -0.000041807 3 6 0.000061696 0.000010708 -0.000091199 4 6 -0.000048418 -0.000031071 -0.000004665 5 6 -0.000073545 -0.000015142 0.000120999 6 6 -0.000015709 0.000095932 -0.000007449 7 6 -0.000099777 -0.000307152 -0.000163561 8 8 0.000049650 0.000098492 0.000107203 9 8 0.000042017 0.000055540 0.000052413 10 1 -0.000034154 0.000014624 -0.000023792 11 1 -0.000000401 0.000050954 0.000033154 12 6 0.000350563 0.000025894 -0.000121965 13 8 -0.000039728 -0.000083626 0.000072927 14 6 -0.000100877 0.000013567 -0.000057071 15 1 0.000063769 0.000016983 -0.000030135 16 1 -0.000038768 -0.000025105 0.000021027 17 8 -0.000094371 0.000041047 0.000024081 18 1 0.000055037 -0.000018552 -0.000016180 19 1 0.000025565 0.000075664 0.000013205 20 1 0.000002320 -0.000002959 0.000056859 21 1 -0.000052533 -0.000009756 0.000044052 22 6 0.000009497 -0.000014064 0.000041437 23 1 -0.000011814 0.000011507 -0.000079666 24 1 -0.000016144 -0.000007953 0.000025146 25 1 -0.000044414 0.000014998 0.000031195 26 1 -0.000024196 0.000022727 -0.000009622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350563 RMS 0.000074587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132440 RMS 0.000038583 Search for a local minimum. Step number 10 out of a maximum of 156 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 4 3 5 6 7 8 9 10 DE= -8.10D-07 DEPred=-2.45D-06 R= 3.30D-01 Trust test= 3.30D-01 RLast= 2.55D-02 DXMaxT set to 3.67D-01 ITU= 0 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00209 0.00238 0.00542 0.00921 0.01183 Eigenvalues --- 0.01217 0.01311 0.01764 0.02003 0.02408 Eigenvalues --- 0.03140 0.03504 0.03629 0.04094 0.04252 Eigenvalues --- 0.04520 0.04934 0.05137 0.05325 0.05337 Eigenvalues --- 0.05548 0.05658 0.05733 0.06093 0.06249 Eigenvalues --- 0.06563 0.07604 0.09342 0.11359 0.11409 Eigenvalues --- 0.12512 0.15426 0.15893 0.15976 0.16003 Eigenvalues --- 0.16033 0.17565 0.17866 0.19726 0.19962 Eigenvalues --- 0.20200 0.22601 0.23890 0.25071 0.26699 Eigenvalues --- 0.27694 0.27762 0.28466 0.28572 0.29238 Eigenvalues --- 0.29689 0.30501 0.30979 0.31398 0.31722 Eigenvalues --- 0.31770 0.31824 0.31853 0.32051 0.32153 Eigenvalues --- 0.32735 0.32873 0.33202 0.33287 0.36507 Eigenvalues --- 0.40087 0.48262 0.49823 0.54656 0.56146 Eigenvalues --- 0.99203 1.00222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.17785650D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79244 0.51611 -0.23784 -0.02197 -0.01712 RFO-DIIS coefs: -0.03161 Iteration 1 RMS(Cart)= 0.00122831 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85918 -0.00001 0.00006 -0.00014 -0.00008 2.85911 R2 2.93349 0.00006 -0.00025 0.00038 0.00013 2.93362 R3 2.92035 0.00001 0.00001 0.00001 0.00002 2.92037 R4 2.07610 0.00003 -0.00005 0.00013 0.00008 2.07618 R5 2.52596 0.00002 -0.00001 -0.00002 -0.00003 2.52594 R6 2.05894 0.00007 -0.00010 0.00023 0.00013 2.05907 R7 2.85404 -0.00003 0.00006 -0.00020 -0.00013 2.85390 R8 2.05949 0.00006 -0.00008 0.00018 0.00010 2.05959 R9 2.90426 -0.00005 0.00007 -0.00017 -0.00010 2.90415 R10 2.92066 -0.00000 0.00005 0.00002 0.00007 2.92072 R11 2.07501 0.00008 -0.00012 0.00026 0.00015 2.07516 R12 2.90296 0.00010 0.00011 0.00012 0.00023 2.90319 R13 2.89397 -0.00000 -0.00005 0.00000 -0.00004 2.89393 R14 2.07353 0.00005 -0.00011 0.00018 0.00008 2.07361 R15 2.87795 0.00002 -0.00017 0.00032 0.00015 2.87809 R16 2.08315 0.00006 -0.00005 0.00015 0.00010 2.08325 R17 2.28707 -0.00001 0.00001 0.00003 0.00005 2.28712 R18 2.56257 -0.00001 -0.00017 -0.00004 -0.00021 2.56236 R19 1.84486 0.00001 0.00002 -0.00002 -0.00001 1.84485 R20 2.57598 0.00003 -0.00017 0.00015 -0.00002 2.57596 R21 2.27461 -0.00002 0.00005 -0.00004 0.00001 2.27462 R22 2.72120 0.00001 0.00001 0.00011 0.00012 2.72131 R23 2.07222 0.00006 -0.00010 0.00019 0.00010 2.07232 R24 2.06530 0.00004 -0.00011 0.00018 0.00007 2.06536 R25 2.06410 0.00008 -0.00009 0.00021 0.00012 2.06422 R26 2.06177 0.00000 -0.00012 0.00018 0.00005 2.06183 R27 2.07203 0.00005 -0.00008 0.00017 0.00009 2.07211 A1 1.90249 -0.00004 0.00017 -0.00011 0.00006 1.90254 A2 1.92260 -0.00004 0.00022 -0.00045 -0.00023 1.92237 A3 1.87585 0.00003 -0.00004 -0.00000 -0.00004 1.87581 A4 2.04521 0.00010 -0.00005 0.00040 0.00036 2.04557 A5 1.85537 -0.00001 -0.00007 -0.00001 -0.00008 1.85529 A6 1.85382 -0.00004 -0.00026 0.00018 -0.00008 1.85374 A7 2.19162 -0.00002 0.00004 -0.00000 0.00004 2.19166 A8 2.01695 0.00002 -0.00006 0.00007 0.00001 2.01696 A9 2.07439 -0.00001 0.00003 -0.00008 -0.00006 2.07434 A10 2.17581 0.00005 -0.00001 0.00013 0.00012 2.17594 A11 2.08295 -0.00002 -0.00001 -0.00003 -0.00004 2.08291 A12 2.02435 -0.00003 0.00002 -0.00011 -0.00009 2.02426 A13 1.95172 0.00002 0.00013 0.00007 0.00020 1.95192 A14 1.96413 0.00001 -0.00001 -0.00008 -0.00009 1.96404 A15 1.91618 -0.00003 -0.00008 -0.00001 -0.00008 1.91610 A16 1.76345 -0.00003 0.00013 -0.00009 0.00004 1.76349 A17 1.95664 0.00001 0.00003 -0.00014 -0.00011 1.95653 A18 1.90770 0.00003 -0.00020 0.00024 0.00005 1.90774 A19 1.98353 -0.00005 0.00016 0.00016 0.00032 1.98386 A20 1.79892 0.00004 0.00016 0.00020 0.00036 1.79928 A21 1.92827 0.00001 -0.00000 0.00001 0.00000 1.92827 A22 2.01953 0.00002 0.00017 -0.00054 -0.00037 2.01916 A23 1.88520 0.00004 -0.00031 0.00019 -0.00012 1.88507 A24 1.84272 -0.00006 -0.00019 -0.00002 -0.00021 1.84251 A25 1.99229 0.00005 0.00039 -0.00011 0.00028 1.99257 A26 2.04857 0.00000 -0.00005 0.00026 0.00021 2.04878 A27 1.83278 -0.00003 -0.00008 0.00011 0.00003 1.83282 A28 1.93486 -0.00005 -0.00010 -0.00040 -0.00050 1.93436 A29 1.83138 -0.00001 -0.00008 -0.00002 -0.00010 1.83128 A30 1.79482 0.00004 -0.00015 0.00021 0.00006 1.79488 A31 2.17905 -0.00013 0.00004 -0.00068 -0.00064 2.17840 A32 1.96707 -0.00001 0.00010 0.00002 0.00011 1.96718 A33 2.13319 0.00013 -0.00012 0.00043 0.00031 2.13350 A34 1.84480 0.00007 -0.00034 0.00081 0.00047 1.84527 A35 1.90550 0.00002 0.00011 0.00009 0.00019 1.90569 A36 2.24424 -0.00006 -0.00002 -0.00026 -0.00028 2.24395 A37 2.13330 0.00004 -0.00005 0.00018 0.00012 2.13342 A38 1.93335 -0.00008 0.00010 -0.00027 -0.00017 1.93317 A39 1.85084 0.00007 -0.00003 0.00031 0.00028 1.85111 A40 1.94921 -0.00001 0.00018 -0.00021 -0.00003 1.94919 A41 1.98536 -0.00003 -0.00011 0.00003 -0.00008 1.98529 A42 1.89362 -0.00004 0.00008 -0.00027 -0.00020 1.89342 A43 1.87822 -0.00002 0.00000 -0.00021 -0.00020 1.87802 A44 1.90268 0.00003 -0.00011 0.00032 0.00021 1.90289 A45 1.93494 -0.00000 -0.00003 -0.00004 -0.00007 1.93487 A46 1.96093 0.00002 0.00011 -0.00013 -0.00003 1.96090 A47 1.90474 -0.00004 0.00007 -0.00031 -0.00023 1.90451 A48 1.89135 0.00001 -0.00011 0.00032 0.00020 1.89155 A49 1.88430 0.00001 0.00003 0.00009 0.00011 1.88442 A50 1.88542 0.00001 -0.00007 0.00010 0.00003 1.88545 D1 -0.28716 -0.00001 0.00022 -0.00040 -0.00018 -0.28734 D2 2.87742 -0.00001 -0.00010 0.00033 0.00023 2.87765 D3 1.97957 0.00007 0.00046 -0.00030 0.00015 1.97973 D4 -1.13903 0.00006 0.00013 0.00043 0.00056 -1.13847 D5 -2.29113 0.00002 0.00024 -0.00032 -0.00009 -2.29122 D6 0.87345 0.00001 -0.00009 0.00041 0.00032 0.87377 D7 0.74839 -0.00000 -0.00083 0.00027 -0.00056 0.74783 D8 3.05554 -0.00002 -0.00060 -0.00019 -0.00080 3.05475 D9 -1.24768 0.00000 -0.00087 0.00028 -0.00059 -1.24827 D10 -1.44923 0.00000 -0.00124 0.00067 -0.00057 -1.44980 D11 0.85792 -0.00002 -0.00102 0.00021 -0.00081 0.85711 D12 2.83789 0.00001 -0.00129 0.00068 -0.00060 2.83728 D13 2.76558 0.00000 -0.00083 0.00020 -0.00062 2.76496 D14 -1.21045 -0.00002 -0.00060 -0.00026 -0.00086 -1.21131 D15 0.76952 0.00000 -0.00087 0.00021 -0.00066 0.76886 D16 3.06254 -0.00001 -0.00044 0.00005 -0.00039 3.06216 D17 -1.10144 0.00002 -0.00053 0.00034 -0.00020 -1.10164 D18 0.98930 0.00000 -0.00050 0.00016 -0.00034 0.98896 D19 -1.03301 -0.00001 -0.00004 -0.00018 -0.00022 -1.03323 D20 1.08619 0.00001 -0.00013 0.00010 -0.00003 1.08616 D21 -3.10625 -0.00000 -0.00010 -0.00007 -0.00018 -3.10642 D22 1.03619 0.00000 -0.00036 0.00018 -0.00017 1.03602 D23 -3.12779 0.00003 -0.00045 0.00047 0.00002 -3.12777 D24 -1.03704 0.00001 -0.00042 0.00030 -0.00012 -1.03717 D25 -0.00755 0.00003 0.00029 -0.00016 0.00013 -0.00742 D26 -3.13593 0.00001 -0.00021 0.00057 0.00035 -3.13558 D27 3.11036 0.00004 0.00062 -0.00091 -0.00029 3.11008 D28 -0.01802 0.00001 0.00012 -0.00019 -0.00007 -0.01808 D29 -0.15273 -0.00003 -0.00013 0.00075 0.00062 -0.15210 D30 -2.12359 -0.00000 -0.00036 0.00086 0.00050 -2.12309 D31 2.03060 -0.00002 -0.00005 0.00061 0.00056 2.03116 D32 2.97606 -0.00000 0.00036 0.00004 0.00041 2.97646 D33 1.00519 0.00002 0.00013 0.00016 0.00028 1.00547 D34 -1.12380 -0.00000 0.00044 -0.00010 0.00034 -1.12346 D35 0.61577 -0.00003 -0.00059 -0.00069 -0.00128 0.61449 D36 -1.58343 -0.00005 -0.00102 -0.00025 -0.00127 -1.58470 D37 2.73803 -0.00000 -0.00088 -0.00033 -0.00121 2.73682 D38 2.70874 -0.00003 -0.00047 -0.00080 -0.00127 2.70747 D39 0.50955 -0.00005 -0.00089 -0.00036 -0.00126 0.50829 D40 -1.45218 -0.00001 -0.00075 -0.00044 -0.00119 -1.45338 D41 -1.54498 -0.00001 -0.00061 -0.00063 -0.00124 -1.54621 D42 2.53902 -0.00003 -0.00104 -0.00019 -0.00123 2.53779 D43 0.57729 0.00001 -0.00090 -0.00027 -0.00116 0.57612 D44 1.56420 0.00002 0.00063 0.00031 0.00095 1.56514 D45 -2.65938 0.00001 0.00080 0.00006 0.00086 -2.65851 D46 -0.49654 0.00002 0.00071 0.00035 0.00106 -0.49549 D47 -0.51989 0.00001 0.00041 0.00032 0.00073 -0.51916 D48 1.53972 -0.00000 0.00058 0.00007 0.00064 1.54037 D49 -2.58063 0.00001 0.00049 0.00035 0.00084 -2.57979 D50 -2.58520 0.00001 0.00039 0.00043 0.00081 -2.58438 D51 -0.52558 -0.00000 0.00056 0.00017 0.00073 -0.52485 D52 1.63725 0.00000 0.00047 0.00046 0.00093 1.63817 D53 -0.95647 0.00002 0.00107 0.00025 0.00132 -0.95515 D54 2.96628 0.00002 0.00085 0.00038 0.00123 2.96751 D55 1.04042 0.00000 0.00112 0.00032 0.00143 1.04185 D56 1.12051 0.00005 0.00155 0.00023 0.00178 1.12229 D57 -1.23992 0.00005 0.00133 0.00036 0.00169 -1.23823 D58 3.11740 0.00003 0.00159 0.00030 0.00189 3.11929 D59 -3.10254 0.00001 0.00119 -0.00001 0.00118 -3.10136 D60 0.82021 0.00001 0.00097 0.00013 0.00110 0.82131 D61 -1.10565 -0.00001 0.00124 0.00006 0.00130 -1.10435 D62 -0.35084 0.00005 0.00118 0.00021 0.00139 -0.34944 D63 2.80931 -0.00005 -0.00062 -0.00011 -0.00072 2.80859 D64 -2.52670 0.00007 0.00075 0.00019 0.00094 -2.52576 D65 0.63345 -0.00003 -0.00105 -0.00012 -0.00117 0.63227 D66 1.67294 0.00005 0.00117 0.00029 0.00146 1.67441 D67 -1.45010 -0.00004 -0.00063 -0.00002 -0.00065 -1.45075 D68 -2.74074 -0.00007 -0.00267 -0.00107 -0.00374 -2.74448 D69 0.49403 0.00003 -0.00284 0.00168 -0.00117 0.49286 D70 -0.40800 -0.00004 -0.00223 -0.00140 -0.00363 -0.41163 D71 2.82677 0.00006 -0.00241 0.00134 -0.00107 2.82571 D72 1.54138 -0.00005 -0.00245 -0.00148 -0.00392 1.53746 D73 -1.50703 0.00005 -0.00262 0.00127 -0.00135 -1.50839 D74 3.08495 -0.00006 0.00031 -0.00187 -0.00156 3.08339 D75 0.03373 0.00005 0.00013 0.00086 0.00099 0.03473 D76 0.01607 -0.00004 -0.00098 -0.00001 -0.00100 0.01508 D77 3.14052 0.00005 0.00068 0.00027 0.00095 3.14147 D78 0.32800 0.00002 0.00037 -0.00020 0.00017 0.32817 D79 -1.76821 0.00001 0.00013 0.00001 0.00015 -1.76807 D80 2.45863 0.00001 0.00022 -0.00010 0.00012 2.45875 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006356 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.043573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006898 0.013452 -0.001200 2 6 0 0.013993 -0.007051 1.511490 3 6 0 1.111662 0.002288 2.274194 4 6 0 2.525729 0.025980 1.744462 5 6 0 2.569251 -0.177851 0.221850 6 6 0 1.385813 0.461891 -0.520061 7 6 0 1.613568 0.437665 -2.025762 8 8 0 2.697660 0.370092 -2.559600 9 8 0 0.469963 0.619604 -2.731206 10 1 0 0.738375 0.640271 -3.669606 11 1 0 1.447582 1.536119 -0.280220 12 6 0 2.699475 -1.696990 0.078846 13 8 0 3.165484 -2.218814 1.248753 14 6 0 3.359894 -1.181692 2.228725 15 1 0 4.429235 -0.943022 2.274933 16 1 0 3.040959 -1.577288 3.196356 17 8 0 2.465056 -2.383141 -0.881924 18 1 0 3.495435 0.237640 -0.194838 19 1 0 3.021984 0.956345 2.051109 20 1 0 1.008477 -0.020270 3.358951 21 1 0 -0.961527 -0.054380 1.994586 22 6 0 -0.566911 -1.320773 -0.543848 23 1 0 -0.662457 -1.288816 -1.631531 24 1 0 0.060907 -2.172773 -0.278561 25 1 0 -1.564580 -1.489830 -0.121447 26 1 0 -0.716865 0.792649 -0.310832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512973 0.000000 3 C 2.535492 1.336668 0.000000 4 C 3.075986 2.522733 1.510219 0.000000 5 C 2.592854 2.867348 2.523714 1.536811 0.000000 6 C 1.552405 2.495796 2.845041 2.572449 1.536303 7 C 2.627683 3.907501 4.350987 3.900783 2.518719 8 O 3.739951 4.890611 5.100611 4.321218 2.837815 9 O 2.836855 4.312896 5.083983 4.960863 3.709916 10 H 3.795463 5.271386 5.989585 5.734468 4.377769 11 H 2.124119 2.765280 2.998418 2.746317 2.109006 12 C 3.202572 3.481404 3.198163 2.402726 1.531402 13 O 4.075464 3.859122 3.194216 2.386235 2.361262 14 C 4.211440 3.617908 2.541343 1.545579 2.379152 15 H 5.076898 4.577471 3.449623 2.200840 2.874052 16 H 4.695131 3.803543 2.658502 2.223494 3.320937 17 O 3.553855 4.169166 4.181271 3.564471 2.468295 18 H 3.514839 3.884825 3.440041 2.178535 1.097305 19 H 3.778247 3.204268 2.146933 1.098125 2.199444 20 H 3.510377 2.098163 1.089887 2.216025 3.507457 21 H 2.213387 1.089615 2.092727 3.497138 3.952750 22 C 1.545392 2.507534 3.536871 4.076092 3.424627 23 H 2.187152 3.461081 4.479859 4.826028 3.887569 24 H 2.204791 2.810130 3.514475 3.873304 3.243750 25 H 2.168106 2.712380 3.889445 4.744462 4.350597 26 H 1.098669 2.120031 3.263517 3.914898 3.467589 6 7 8 9 10 6 C 0.000000 7 C 1.523021 0.000000 8 O 2.426744 1.210291 0.000000 9 O 2.398503 1.355945 2.248186 0.000000 10 H 3.220346 1.873296 2.268019 0.976252 0.000000 11 H 1.102409 2.069075 2.849191 2.793398 3.576795 12 C 2.597145 3.188309 3.351750 4.270096 4.833176 13 O 3.671800 4.493080 4.628698 5.582340 6.185102 14 C 3.762205 4.875719 5.076873 6.016418 6.706879 15 H 4.364423 5.322617 5.300502 6.571077 7.174037 16 H 4.550771 5.776504 6.086146 6.824393 7.573698 17 O 3.064297 3.160750 3.232490 4.051754 4.460226 18 H 2.146290 2.633194 2.499217 3.966426 4.453931 19 H 3.087467 4.344369 4.659132 5.431090 6.167767 20 H 3.927035 5.437920 6.167250 6.147312 7.064693 21 H 3.478505 4.799627 5.857511 4.983626 5.954434 22 C 2.644161 3.169016 4.192816 3.102370 3.914055 23 H 2.914747 2.883825 3.860528 2.476636 3.136472 24 H 2.958911 3.503977 4.315295 3.739006 4.457731 25 H 3.559905 4.176395 5.250770 3.924273 4.736070 26 H 2.138792 2.915119 4.110291 2.701243 3.663646 11 12 13 14 15 11 H 0.000000 12 C 3.485564 0.000000 13 O 4.403234 1.363139 0.000000 14 C 4.163921 2.307307 1.440057 0.000000 15 H 4.643834 2.895399 2.068274 1.096626 0.000000 16 H 4.931403 3.138440 2.054317 1.092943 1.782869 17 O 4.093641 1.203676 2.248864 3.452587 3.987191 18 H 2.426322 2.109798 2.868273 2.811856 2.892354 19 H 2.872276 3.321749 3.278110 2.171850 2.374457 20 H 3.982301 4.053388 3.733526 2.855779 3.705151 21 H 3.675355 4.446477 4.719456 4.472174 5.470703 22 C 3.505640 3.346425 4.236823 4.808981 5.748886 23 H 3.776051 3.794018 4.879965 5.576052 6.426924 24 H 3.959640 2.704838 3.460232 4.260521 5.207198 25 H 4.272551 4.273779 4.978189 5.465226 6.478228 26 H 2.288780 4.245177 5.154983 5.193009 6.015070 16 17 18 19 20 16 H 0.000000 17 O 4.196836 0.000000 18 H 3.873075 2.898665 0.000000 19 H 2.780512 4.479399 2.405196 0.000000 20 H 2.565488 5.068511 4.345215 2.591995 0.000000 21 H 4.447853 5.043700 4.974270 4.110124 2.396576 22 C 5.203042 3.230440 4.364987 4.979883 4.405111 23 H 6.091551 3.397174 4.656417 5.672538 5.413515 24 H 4.616314 2.487616 4.196794 4.897624 4.331588 25 H 5.676835 4.196938 5.347269 5.633856 4.570930 26 H 5.660231 4.531711 4.250289 4.425444 4.135814 21 22 23 24 25 21 H 0.000000 22 C 2.864109 0.000000 23 H 3.842135 1.092339 0.000000 24 H 3.271109 1.091071 1.770639 0.000000 25 H 2.627124 1.096515 1.770476 1.770113 0.000000 26 H 2.468252 2.131510 2.465705 3.065893 2.442170 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.736209 1.572966 0.119647 2 6 0 0.615097 2.220767 -0.088713 3 6 0 1.692187 1.623132 -0.607744 4 6 0 1.739037 0.185377 -1.067555 5 6 0 0.466831 -0.582119 -0.674832 6 6 0 -0.808981 0.272306 -0.724715 7 6 0 -2.049525 -0.597002 -0.566763 8 8 0 -2.102061 -1.778937 -0.821860 9 8 0 -3.147586 0.116659 -0.215286 10 1 0 -3.884258 -0.523655 -0.195800 11 1 0 -0.880984 0.614256 -1.770272 12 6 0 0.822468 -1.164689 0.696053 13 8 0 2.178206 -1.184138 0.836567 14 6 0 2.820305 -0.637171 -0.330609 15 1 0 3.187788 -1.466928 -0.946277 16 1 0 3.671291 -0.041329 0.008978 17 8 0 0.082304 -1.574718 1.552132 18 1 0 0.321583 -1.447393 -1.333833 19 1 0 1.927630 0.146850 -2.148678 20 1 0 2.619832 2.186601 -0.706905 21 1 0 0.695672 3.256513 0.239919 22 6 0 -1.041664 1.452890 1.629785 23 1 0 -2.047954 1.060568 1.793090 24 1 0 -0.331846 0.805091 2.146458 25 1 0 -0.988163 2.447969 2.087279 26 1 0 -1.494772 2.251788 -0.293699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531960 0.6477979 0.5340649 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.6440692933 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 0.000128 0.000174 Ang= 0.03 deg. 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) = -689.187964681 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 0.000041769 -0.000005119 0.000010242 2 6 -0.000025080 -0.000012356 -0.000007332 3 6 0.000033790 -0.000002189 -0.000040795 4 6 -0.000033125 -0.000015263 -0.000006904 5 6 0.000007845 -0.000009487 0.000045288 6 6 -0.000019818 -0.000011516 0.000010245 7 6 0.000028386 0.000045678 -0.000071114 8 8 -0.000020777 -0.000016199 0.000040423 9 8 -0.000022299 -0.000021559 0.000013630 10 1 -0.000000297 0.000002003 -0.000014078 11 1 -0.000005932 0.000008513 -0.000002384 12 6 0.000051669 -0.000000689 -0.000025772 13 8 -0.000003130 -0.000009516 0.000040188 14 6 -0.000026419 -0.000017603 -0.000031182 15 1 0.000026073 0.000011641 -0.000003732 16 1 -0.000011301 -0.000004879 0.000005669 17 8 -0.000017368 0.000026072 -0.000004484 18 1 0.000018228 0.000002854 -0.000003858 19 1 0.000011538 0.000024021 0.000007091 20 1 0.000003886 0.000002984 0.000023898 21 1 -0.000013833 0.000005040 0.000021386 22 6 0.000015022 0.000007985 0.000005359 23 1 -0.000007116 -0.000010313 -0.000026816 24 1 -0.000007506 -0.000008814 0.000015978 25 1 -0.000016001 0.000001299 0.000009358 26 1 -0.000008206 0.000007410 -0.000010305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071114 RMS 0.000021201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035765 RMS 0.000012572 Search for a local minimum. Step number 11 out of a maximum of 156 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 4 3 5 6 7 8 9 10 11 DE= -1.18D-06 DEPred=-1.04D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 6.1698D-01 3.1214D-02 Trust test= 1.13D+00 RLast= 1.04D-02 DXMaxT set to 3.67D-01 ITU= 1 0 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00165 0.00242 0.00558 0.00928 0.01190 Eigenvalues --- 0.01220 0.01331 0.01764 0.02004 0.02451 Eigenvalues --- 0.03161 0.03488 0.03889 0.04200 0.04335 Eigenvalues --- 0.04796 0.05033 0.05150 0.05347 0.05387 Eigenvalues --- 0.05648 0.05727 0.05816 0.06175 0.06270 Eigenvalues --- 0.06594 0.07540 0.09406 0.11387 0.11475 Eigenvalues --- 0.12596 0.15430 0.15868 0.15976 0.16017 Eigenvalues --- 0.16036 0.17569 0.17665 0.19814 0.19943 Eigenvalues --- 0.20463 0.22691 0.23734 0.25084 0.26672 Eigenvalues --- 0.27720 0.27737 0.28117 0.28628 0.29241 Eigenvalues --- 0.29704 0.30594 0.31008 0.31377 0.31730 Eigenvalues --- 0.31771 0.31837 0.31869 0.32037 0.32182 Eigenvalues --- 0.32511 0.33004 0.33163 0.33277 0.35467 Eigenvalues --- 0.40093 0.48550 0.49641 0.54661 0.56068 Eigenvalues --- 0.99223 1.00511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-4.49550466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65813 -0.36679 -0.09794 -0.17097 -0.01062 RFO-DIIS coefs: -0.00671 -0.00510 Iteration 1 RMS(Cart)= 0.00183126 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85911 0.00001 0.00009 -0.00005 0.00004 2.85915 R2 2.93362 0.00001 -0.00027 0.00013 -0.00014 2.93348 R3 2.92037 0.00001 0.00008 0.00001 0.00009 2.92046 R4 2.07618 0.00001 -0.00010 0.00012 0.00002 2.07620 R5 2.52594 0.00001 -0.00003 0.00003 -0.00000 2.52594 R6 2.05907 0.00002 -0.00006 0.00010 0.00005 2.05912 R7 2.85390 -0.00002 0.00002 -0.00010 -0.00007 2.85383 R8 2.05959 0.00002 -0.00004 0.00011 0.00006 2.05965 R9 2.90415 -0.00002 0.00011 -0.00012 -0.00000 2.90415 R10 2.92072 0.00000 0.00020 -0.00006 0.00014 2.92086 R11 2.07516 0.00003 -0.00006 0.00013 0.00007 2.07522 R12 2.90319 0.00004 0.00013 0.00009 0.00022 2.90341 R13 2.89393 -0.00001 -0.00005 -0.00005 -0.00010 2.89383 R14 2.07361 0.00002 -0.00008 0.00011 0.00002 2.07363 R15 2.87809 0.00003 -0.00012 0.00025 0.00013 2.87822 R16 2.08325 0.00001 0.00000 0.00003 0.00003 2.08328 R17 2.28712 -0.00003 0.00010 -0.00010 -0.00000 2.28712 R18 2.56236 0.00002 0.00004 -0.00008 -0.00004 2.56233 R19 1.84485 0.00001 -0.00003 0.00005 0.00002 1.84487 R20 2.57596 0.00002 -0.00030 0.00018 -0.00012 2.57584 R21 2.27462 -0.00001 0.00006 -0.00003 0.00003 2.27465 R22 2.72131 -0.00001 -0.00002 -0.00001 -0.00002 2.72129 R23 2.07232 0.00003 -0.00008 0.00014 0.00006 2.07238 R24 2.06536 0.00001 -0.00002 0.00004 0.00003 2.06539 R25 2.06422 0.00003 -0.00007 0.00011 0.00004 2.06426 R26 2.06183 0.00001 -0.00000 0.00004 0.00004 2.06186 R27 2.07211 0.00002 -0.00004 0.00009 0.00004 2.07216 A1 1.90254 0.00000 -0.00007 0.00004 -0.00003 1.90251 A2 1.92237 -0.00003 -0.00013 -0.00018 -0.00031 1.92207 A3 1.87581 0.00001 0.00015 0.00002 0.00018 1.87598 A4 2.04557 0.00003 -0.00005 0.00031 0.00026 2.04583 A5 1.85529 -0.00002 0.00021 -0.00026 -0.00005 1.85523 A6 1.85374 -0.00000 -0.00007 0.00004 -0.00003 1.85370 A7 2.19166 -0.00002 -0.00021 -0.00005 -0.00026 2.19140 A8 2.01696 0.00002 0.00010 0.00012 0.00023 2.01718 A9 2.07434 -0.00000 0.00010 -0.00007 0.00003 2.07436 A10 2.17594 0.00002 0.00007 0.00006 0.00013 2.17607 A11 2.08291 -0.00000 0.00010 -0.00006 0.00004 2.08295 A12 2.02426 -0.00002 -0.00017 -0.00000 -0.00017 2.02410 A13 1.95192 0.00001 0.00030 0.00003 0.00033 1.95225 A14 1.96404 -0.00000 0.00013 -0.00009 0.00004 1.96409 A15 1.91610 -0.00001 -0.00024 0.00003 -0.00021 1.91589 A16 1.76349 -0.00001 0.00008 0.00001 0.00009 1.76359 A17 1.95653 -0.00000 -0.00009 -0.00004 -0.00013 1.95640 A18 1.90774 0.00001 -0.00017 0.00005 -0.00011 1.90763 A19 1.98386 -0.00000 0.00001 0.00011 0.00012 1.98397 A20 1.79928 0.00001 0.00027 0.00001 0.00028 1.79955 A21 1.92827 0.00000 0.00014 -0.00007 0.00007 1.92835 A22 2.01916 -0.00001 -0.00014 -0.00033 -0.00047 2.01869 A23 1.88507 0.00001 -0.00029 0.00023 -0.00006 1.88502 A24 1.84251 -0.00001 0.00005 0.00002 0.00007 1.84258 A25 1.99257 0.00000 0.00010 -0.00010 -0.00000 1.99257 A26 2.04878 0.00000 0.00023 0.00003 0.00026 2.04905 A27 1.83282 -0.00001 0.00014 -0.00015 -0.00002 1.83280 A28 1.93436 -0.00000 -0.00026 0.00012 -0.00014 1.93422 A29 1.83128 0.00001 -0.00022 0.00016 -0.00006 1.83122 A30 1.79488 0.00000 -0.00004 -0.00005 -0.00009 1.79479 A31 2.17840 -0.00003 -0.00016 -0.00016 -0.00032 2.17808 A32 1.96718 0.00000 0.00027 -0.00002 0.00025 1.96743 A33 2.13350 0.00003 -0.00013 0.00021 0.00008 2.13358 A34 1.84527 0.00001 0.00016 -0.00011 0.00006 1.84533 A35 1.90569 0.00000 0.00012 0.00003 0.00015 1.90585 A36 2.24395 -0.00003 -0.00017 -0.00015 -0.00032 2.24363 A37 2.13342 0.00003 0.00006 0.00011 0.00018 2.13360 A38 1.93317 -0.00002 0.00016 -0.00014 0.00002 1.93319 A39 1.85111 0.00002 0.00008 0.00008 0.00016 1.85127 A40 1.94919 -0.00000 0.00008 -0.00009 -0.00001 1.94918 A41 1.98529 -0.00001 -0.00005 -0.00004 -0.00009 1.98519 A42 1.89342 -0.00000 -0.00007 0.00002 -0.00004 1.89338 A43 1.87802 -0.00001 -0.00001 -0.00006 -0.00007 1.87795 A44 1.90289 0.00001 -0.00003 0.00008 0.00005 1.90294 A45 1.93487 0.00002 0.00001 0.00022 0.00023 1.93509 A46 1.96090 0.00000 0.00008 -0.00006 0.00002 1.96092 A47 1.90451 -0.00001 -0.00001 -0.00016 -0.00017 1.90434 A48 1.89155 -0.00000 -0.00006 0.00013 0.00007 1.89162 A49 1.88442 -0.00000 0.00010 -0.00006 0.00004 1.88446 A50 1.88545 -0.00000 -0.00012 -0.00007 -0.00019 1.88526 D1 -0.28734 -0.00001 -0.00164 -0.00007 -0.00171 -0.28905 D2 2.87765 -0.00001 -0.00138 -0.00006 -0.00144 2.87621 D3 1.97973 0.00002 -0.00186 0.00023 -0.00163 1.97810 D4 -1.13847 0.00001 -0.00159 0.00024 -0.00135 -1.13982 D5 -2.29122 0.00000 -0.00193 0.00020 -0.00173 -2.29295 D6 0.87377 0.00000 -0.00166 0.00021 -0.00146 0.87232 D7 0.74783 -0.00000 0.00105 0.00001 0.00105 0.74888 D8 3.05475 0.00000 0.00100 0.00011 0.00111 3.05586 D9 -1.24827 -0.00000 0.00117 -0.00004 0.00113 -1.24714 D10 -1.44980 0.00001 0.00133 -0.00004 0.00129 -1.44851 D11 0.85711 0.00001 0.00128 0.00007 0.00135 0.85846 D12 2.83728 0.00000 0.00145 -0.00008 0.00137 2.83865 D13 2.76496 0.00000 0.00129 -0.00008 0.00121 2.76617 D14 -1.21131 0.00000 0.00125 0.00002 0.00127 -1.21004 D15 0.76886 0.00000 0.00142 -0.00013 0.00129 0.77015 D16 3.06216 -0.00000 0.00223 -0.00013 0.00211 3.06426 D17 -1.10164 0.00001 0.00221 0.00015 0.00237 -1.09927 D18 0.98896 -0.00000 0.00211 -0.00009 0.00202 0.99099 D19 -1.03323 0.00000 0.00198 0.00003 0.00200 -1.03123 D20 1.08616 0.00001 0.00196 0.00031 0.00226 1.08843 D21 -3.10642 0.00000 0.00186 0.00007 0.00192 -3.10450 D22 1.03602 0.00000 0.00216 -0.00009 0.00207 1.03809 D23 -3.12777 0.00001 0.00214 0.00019 0.00233 -3.12544 D24 -1.03717 0.00000 0.00204 -0.00005 0.00199 -1.03518 D25 -0.00742 0.00001 0.00071 -0.00012 0.00059 -0.00683 D26 -3.13558 0.00000 0.00032 -0.00001 0.00031 -3.13527 D27 3.11008 0.00001 0.00044 -0.00013 0.00031 3.11039 D28 -0.01808 0.00001 0.00004 -0.00002 0.00003 -0.01806 D29 -0.15210 -0.00000 0.00092 0.00028 0.00121 -0.15090 D30 -2.12309 0.00001 0.00055 0.00031 0.00086 -2.12223 D31 2.03116 -0.00000 0.00085 0.00028 0.00113 2.03228 D32 2.97646 0.00000 0.00131 0.00018 0.00148 2.97794 D33 1.00547 0.00001 0.00094 0.00020 0.00114 1.00661 D34 -1.12346 0.00000 0.00123 0.00017 0.00140 -1.12206 D35 0.61449 -0.00001 -0.00152 -0.00023 -0.00175 0.61274 D36 -1.58470 -0.00000 -0.00154 0.00010 -0.00144 -1.58613 D37 2.73682 0.00000 -0.00178 0.00010 -0.00168 2.73514 D38 2.70747 -0.00002 -0.00118 -0.00031 -0.00149 2.70598 D39 0.50829 -0.00001 -0.00120 0.00002 -0.00118 0.50711 D40 -1.45338 -0.00000 -0.00144 0.00001 -0.00143 -1.45481 D41 -1.54621 -0.00001 -0.00137 -0.00026 -0.00163 -1.54784 D42 2.53779 -0.00000 -0.00139 0.00007 -0.00132 2.53647 D43 0.57612 0.00000 -0.00163 0.00007 -0.00156 0.57456 D44 1.56514 0.00000 0.00133 -0.00003 0.00130 1.56644 D45 -2.65851 0.00000 0.00134 -0.00000 0.00134 -2.65717 D46 -0.49549 0.00000 0.00132 0.00001 0.00133 -0.49416 D47 -0.51916 -0.00000 0.00087 -0.00003 0.00084 -0.51832 D48 1.54037 0.00000 0.00088 -0.00000 0.00088 1.54125 D49 -2.57979 0.00000 0.00086 0.00001 0.00087 -2.57892 D50 -2.58438 -0.00000 0.00100 -0.00002 0.00099 -2.58340 D51 -0.52485 0.00000 0.00101 0.00001 0.00103 -0.52383 D52 1.63817 0.00000 0.00099 0.00003 0.00102 1.63919 D53 -0.95515 0.00001 0.00056 0.00014 0.00071 -0.95444 D54 2.96751 0.00001 0.00039 0.00008 0.00046 2.96798 D55 1.04185 0.00001 0.00065 0.00001 0.00065 1.04251 D56 1.12229 0.00001 0.00082 -0.00000 0.00082 1.12310 D57 -1.23823 0.00001 0.00064 -0.00007 0.00057 -1.23766 D58 3.11929 0.00001 0.00090 -0.00014 0.00076 3.12006 D59 -3.10136 0.00001 0.00059 -0.00001 0.00057 -3.10078 D60 0.82131 0.00000 0.00041 -0.00008 0.00033 0.82164 D61 -1.10435 -0.00000 0.00067 -0.00015 0.00052 -1.10383 D62 -0.34944 0.00001 0.00120 -0.00003 0.00117 -0.34827 D63 2.80859 -0.00001 0.00052 0.00004 0.00057 2.80915 D64 -2.52576 0.00001 0.00108 0.00003 0.00110 -2.52465 D65 0.63227 -0.00000 0.00040 0.00010 0.00050 0.63277 D66 1.67441 0.00001 0.00149 -0.00009 0.00140 1.67581 D67 -1.45075 -0.00001 0.00081 -0.00002 0.00079 -1.44996 D68 -2.74448 0.00000 -0.00319 0.00010 -0.00309 -2.74757 D69 0.49286 -0.00002 -0.00291 -0.00029 -0.00319 0.48967 D70 -0.41163 0.00001 -0.00308 0.00010 -0.00298 -0.41461 D71 2.82571 -0.00001 -0.00280 -0.00028 -0.00308 2.82263 D72 1.53746 0.00001 -0.00345 0.00030 -0.00314 1.53432 D73 -1.50839 -0.00001 -0.00316 -0.00008 -0.00325 -1.51163 D74 3.08339 0.00001 -0.00006 0.00004 -0.00002 3.08337 D75 0.03473 -0.00001 0.00022 -0.00031 -0.00009 0.03463 D76 0.01508 -0.00001 -0.00072 0.00002 -0.00070 0.01437 D77 3.14147 0.00000 -0.00010 -0.00004 -0.00014 3.14133 D78 0.32817 0.00000 -0.00008 -0.00001 -0.00009 0.32808 D79 -1.76807 0.00000 -0.00018 0.00003 -0.00014 -1.76821 D80 2.45875 0.00000 -0.00010 -0.00005 -0.00015 2.45861 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008531 0.001800 NO RMS Displacement 0.001831 0.001200 NO Predicted change in Energy=-2.233993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006794 0.013606 -0.001124 2 6 0 0.013874 -0.005623 1.511607 3 6 0 1.111650 0.003149 2.274164 4 6 0 2.525699 0.025535 1.744436 5 6 0 2.569451 -0.177169 0.221681 6 6 0 1.385681 0.462423 -0.520072 7 6 0 1.613620 0.438639 -2.025819 8 8 0 2.698133 0.374525 -2.559229 9 8 0 0.469635 0.616512 -2.731648 10 1 0 0.738214 0.637875 -3.669996 11 1 0 1.447237 1.536633 -0.280025 12 6 0 2.700089 -1.696077 0.077162 13 8 0 3.164680 -2.219293 1.246939 14 6 0 3.358654 -1.183283 2.228158 15 1 0 4.428124 -0.945327 2.275723 16 1 0 3.038419 -1.579732 3.195026 17 8 0 2.466340 -2.380957 -0.884699 18 1 0 3.495447 0.239076 -0.194704 19 1 0 3.022881 0.955202 2.051819 20 1 0 1.008623 -0.018649 3.358986 21 1 0 -0.961665 -0.051711 1.994841 22 6 0 -0.566122 -1.321552 -0.542318 23 1 0 -0.659732 -1.291850 -1.630255 24 1 0 0.060869 -2.173251 -0.274046 25 1 0 -1.564586 -1.489473 -0.121284 26 1 0 -0.717156 0.792080 -0.311703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512994 0.000000 3 C 2.535343 1.336668 0.000000 4 C 3.075815 2.522785 1.510181 0.000000 5 C 2.592890 2.867806 2.523962 1.536809 0.000000 6 C 1.552331 2.495724 2.844957 2.572646 1.536420 7 C 2.627887 3.907677 4.351033 3.900944 2.518748 8 O 3.740427 4.890957 5.100641 4.321233 2.838025 9 O 2.836590 4.312770 5.083951 4.961046 3.709625 10 H 3.795441 5.271411 5.989606 5.734644 4.377543 11 H 2.124053 2.764602 2.998012 2.746805 2.109073 12 C 3.202555 3.482961 3.199582 2.402948 1.531350 13 O 4.074524 3.859788 3.195211 2.386431 2.361296 14 C 4.210520 3.617718 2.541410 1.545653 2.379297 15 H 5.076621 4.577392 3.449436 2.200923 2.874686 16 H 4.693338 3.802577 2.658183 2.223505 3.320827 17 O 3.554016 4.171221 4.183010 3.564699 2.468075 18 H 3.514826 3.884936 3.439981 2.178595 1.097317 19 H 3.778903 3.204549 2.146776 1.098160 2.199378 20 H 3.510335 2.098214 1.089921 2.215907 3.507705 21 H 2.213577 1.089641 2.092765 3.497196 3.953305 22 C 1.545441 2.507324 3.535863 4.074707 3.424198 23 H 2.187376 3.461130 4.478762 4.824003 3.885847 24 H 2.204860 2.808804 3.512013 3.870958 3.243929 25 H 2.168041 2.712873 3.889515 4.744111 4.350866 26 H 1.098678 2.120187 3.263993 3.915533 3.467813 6 7 8 9 10 6 C 0.000000 7 C 1.523088 0.000000 8 O 2.426606 1.210291 0.000000 9 O 2.398740 1.355926 2.248219 0.000000 10 H 3.220563 1.873326 2.268136 0.976262 0.000000 11 H 1.102424 2.069075 2.847807 2.795136 3.578042 12 C 2.596821 3.187469 3.352306 4.267600 4.830889 13 O 3.671343 4.492364 4.629521 5.579804 6.182831 14 C 3.762145 4.875664 5.077610 6.015428 6.706083 15 H 4.365167 5.323538 5.302041 6.571358 7.174507 16 H 4.550152 5.775907 6.086572 6.822580 7.572137 17 O 3.063591 3.159021 3.232717 4.047576 4.456192 18 H 2.146360 2.633264 2.499006 3.966621 4.454103 19 H 3.088345 4.345111 4.658799 5.432802 6.169244 20 H 3.926919 5.437947 6.167195 6.147338 7.064753 21 H 3.478384 4.799818 5.857931 4.983457 5.954452 22 C 2.644352 3.170225 4.195232 3.101944 3.914463 23 H 2.914395 2.884301 3.862001 2.475961 3.136660 24 H 2.960141 3.507380 4.320692 3.740277 4.460236 25 H 3.559916 4.176825 5.252508 3.922656 4.735172 26 H 2.138694 2.914727 4.109735 2.701006 3.663334 11 12 13 14 15 11 H 0.000000 12 C 3.485345 0.000000 13 O 4.403204 1.363076 0.000000 14 C 4.164425 2.307260 1.440046 0.000000 15 H 4.645175 2.895410 2.068255 1.096655 0.000000 16 H 4.931487 3.138324 2.054269 1.092957 1.782938 17 O 4.092886 1.203693 2.248932 3.452611 3.987217 18 H 2.426128 2.109816 2.869027 2.812842 2.894081 19 H 2.873710 3.321557 3.278011 2.171856 2.374205 20 H 3.981668 4.055267 3.735259 2.856185 3.704751 21 H 3.674325 4.448581 4.720645 4.472141 5.470582 22 C 3.505943 3.345468 4.233941 4.806092 5.746773 23 H 3.776606 3.790391 4.874886 5.571944 6.423630 24 H 3.960466 2.704907 3.456755 4.256342 5.204041 25 H 4.272422 4.274285 4.977009 5.463691 6.477215 26 H 2.289096 4.244961 5.154258 5.192800 6.015585 16 17 18 19 20 16 H 0.000000 17 O 4.196831 0.000000 18 H 3.873913 2.898228 0.000000 19 H 2.780837 4.479156 2.404792 0.000000 20 H 2.565918 5.070928 4.345047 2.591198 0.000000 21 H 4.447017 5.046619 4.974386 4.110198 2.396668 22 C 5.198760 3.230385 4.364945 4.979368 4.404265 23 H 6.086257 3.393278 4.655110 5.671733 5.412668 24 H 4.610047 2.490448 4.197850 4.895956 4.328911 25 H 5.673950 4.198323 5.347636 5.634152 4.571324 26 H 5.659238 4.531129 4.250356 4.427270 4.136369 21 22 23 24 25 21 H 0.000000 22 C 2.864634 0.000000 23 H 3.843232 1.092361 0.000000 24 H 3.270223 1.091090 1.770716 0.000000 25 H 2.628432 1.096539 1.770540 1.770026 0.000000 26 H 2.468180 2.131533 2.466706 3.065930 2.441286 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.734787 1.573523 0.119664 2 6 0 0.616472 2.221032 -0.090056 3 6 0 1.693197 1.622379 -0.608668 4 6 0 1.739480 0.184210 -1.067119 5 6 0 0.466501 -0.582428 -0.675232 6 6 0 -0.808739 0.273079 -0.724793 7 6 0 -2.049888 -0.595519 -0.567037 8 8 0 -2.103630 -1.776691 -0.825393 9 8 0 -3.146785 0.117909 -0.211549 10 1 0 -3.883934 -0.521888 -0.192597 11 1 0 -0.880574 0.615225 -1.770314 12 6 0 0.820725 -1.166026 0.695524 13 8 0 2.176230 -1.185498 0.837664 14 6 0 2.819756 -0.638423 -0.328662 15 1 0 3.188101 -1.468172 -0.943878 16 1 0 3.670241 -0.042515 0.012107 17 8 0 0.079353 -1.576227 1.550498 18 1 0 0.320618 -1.447189 -1.334787 19 1 0 1.929090 0.144796 -2.148068 20 1 0 2.621067 2.185372 -0.708788 21 1 0 0.697482 3.257176 0.237297 22 6 0 -1.038297 1.453606 1.630256 23 1 0 -2.043668 1.059538 1.795153 24 1 0 -0.326550 0.807545 2.146491 25 1 0 -0.985955 2.449083 2.087076 26 1 0 -1.493774 2.252483 -0.292703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0529421 0.6479692 0.5341499 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.6563287019 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000103 -0.000003 0.000374 Ang= -0.04 deg. 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) = -689.187964998 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000001886 -0.000015009 0.000004040 2 6 -0.000016393 -0.000004792 -0.000007433 3 6 0.000015098 0.000003627 -0.000008674 4 6 -0.000010215 0.000000829 -0.000003895 5 6 0.000004718 0.000011009 0.000004966 6 6 0.000016805 -0.000004509 0.000019615 7 6 0.000023376 0.000022317 -0.000039928 8 8 -0.000020831 -0.000010241 0.000019334 9 8 -0.000009256 -0.000010577 0.000015356 10 1 0.000003808 -0.000000982 -0.000004031 11 1 -0.000007101 -0.000001355 -0.000002650 12 6 -0.000034028 0.000008632 -0.000048110 13 8 0.000016302 -0.000018423 0.000039089 14 6 -0.000003855 -0.000008042 -0.000012891 15 1 0.000004696 0.000003573 -0.000000596 16 1 0.000000335 0.000002012 -0.000000893 17 8 0.000008808 0.000013916 0.000011553 18 1 0.000003835 0.000003112 0.000001852 19 1 0.000001377 0.000002909 0.000002363 20 1 -0.000000617 0.000001224 0.000003194 21 1 0.000002171 -0.000002304 0.000005551 22 6 0.000006358 0.000008672 0.000000280 23 1 -0.000002087 -0.000005407 -0.000001914 24 1 -0.000000239 -0.000003565 0.000004886 25 1 -0.000003802 0.000000485 0.000003168 26 1 -0.000001148 0.000002889 -0.000004231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048110 RMS 0.000012745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036836 RMS 0.000006001 Search for a local minimum. Step number 12 out of a maximum of 156 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 4 3 5 6 7 8 9 10 11 12 DE= -3.16D-07 DEPred=-2.23D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.34D-02 DXMaxT set to 3.67D-01 ITU= 0 1 0 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00145 0.00243 0.00559 0.00924 0.01166 Eigenvalues --- 0.01228 0.01336 0.01765 0.02004 0.02448 Eigenvalues --- 0.03196 0.03485 0.03901 0.04220 0.04336 Eigenvalues --- 0.04797 0.05019 0.05158 0.05318 0.05363 Eigenvalues --- 0.05653 0.05729 0.05777 0.06158 0.06263 Eigenvalues --- 0.06609 0.07501 0.09444 0.11396 0.11466 Eigenvalues --- 0.12397 0.15406 0.15846 0.15973 0.16001 Eigenvalues --- 0.16048 0.17576 0.17616 0.19682 0.20031 Eigenvalues --- 0.20427 0.22717 0.23899 0.25071 0.26519 Eigenvalues --- 0.27610 0.27792 0.28177 0.28619 0.29359 Eigenvalues --- 0.29701 0.30622 0.31098 0.31471 0.31740 Eigenvalues --- 0.31759 0.31830 0.31849 0.32032 0.32108 Eigenvalues --- 0.32689 0.33115 0.33194 0.33274 0.35116 Eigenvalues --- 0.40156 0.48712 0.50379 0.54645 0.56131 Eigenvalues --- 0.99299 1.01143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.87771604D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.40230 -0.50359 0.07128 0.03001 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065120 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85915 -0.00000 0.00002 -0.00003 -0.00001 2.85914 R2 2.93348 0.00001 -0.00005 0.00005 0.00000 2.93348 R3 2.92046 -0.00000 0.00003 -0.00003 -0.00000 2.92046 R4 2.07620 0.00000 0.00001 0.00000 0.00001 2.07621 R5 2.52594 0.00001 0.00000 0.00000 0.00001 2.52594 R6 2.05912 0.00000 0.00001 -0.00001 -0.00000 2.05912 R7 2.85383 -0.00001 -0.00002 -0.00001 -0.00003 2.85379 R8 2.05965 0.00000 0.00002 -0.00001 0.00001 2.05966 R9 2.90415 -0.00001 0.00000 -0.00002 -0.00001 2.90414 R10 2.92086 0.00001 0.00004 0.00002 0.00006 2.92092 R11 2.07522 0.00000 0.00002 -0.00001 0.00001 2.07523 R12 2.90341 -0.00001 0.00007 -0.00009 -0.00002 2.90339 R13 2.89383 -0.00001 -0.00003 0.00000 -0.00003 2.89380 R14 2.07363 0.00000 0.00001 -0.00000 0.00000 2.07363 R15 2.87822 0.00001 0.00005 0.00001 0.00006 2.87828 R16 2.08328 -0.00000 0.00000 -0.00001 -0.00000 2.08327 R17 2.28712 -0.00003 -0.00001 -0.00001 -0.00002 2.28710 R18 2.56233 -0.00000 -0.00000 -0.00001 -0.00002 2.56231 R19 1.84487 0.00001 0.00001 0.00000 0.00001 1.84488 R20 2.57584 0.00004 -0.00003 0.00008 0.00005 2.57589 R21 2.27465 -0.00002 0.00001 -0.00002 -0.00001 2.27464 R22 2.72129 -0.00000 -0.00002 0.00000 -0.00002 2.72128 R23 2.07238 0.00000 0.00002 -0.00001 0.00001 2.07239 R24 2.06539 -0.00000 0.00001 -0.00001 0.00000 2.06539 R25 2.06426 0.00000 0.00001 -0.00001 -0.00000 2.06426 R26 2.06186 0.00000 0.00001 0.00001 0.00002 2.06188 R27 2.07216 0.00000 0.00001 0.00000 0.00002 2.07218 A1 1.90251 -0.00000 -0.00001 -0.00002 -0.00002 1.90249 A2 1.92207 -0.00001 -0.00010 -0.00004 -0.00013 1.92193 A3 1.87598 0.00000 0.00006 0.00002 0.00008 1.87607 A4 2.04583 0.00001 0.00009 0.00004 0.00013 2.04596 A5 1.85523 -0.00001 -0.00003 -0.00001 -0.00004 1.85519 A6 1.85370 -0.00000 -0.00001 0.00001 -0.00000 1.85370 A7 2.19140 -0.00001 -0.00009 -0.00001 -0.00010 2.19130 A8 2.01718 0.00001 0.00008 0.00002 0.00011 2.01729 A9 2.07436 -0.00000 0.00001 -0.00002 -0.00001 2.07436 A10 2.17607 0.00000 0.00004 0.00001 0.00005 2.17612 A11 2.08295 -0.00000 0.00001 -0.00002 -0.00001 2.08295 A12 2.02410 -0.00000 -0.00005 0.00001 -0.00004 2.02406 A13 1.95225 0.00000 0.00011 0.00000 0.00011 1.95235 A14 1.96409 -0.00000 0.00001 0.00001 0.00002 1.96410 A15 1.91589 0.00000 -0.00007 0.00000 -0.00007 1.91583 A16 1.76359 0.00000 0.00003 -0.00002 0.00001 1.76360 A17 1.95640 -0.00000 -0.00004 0.00002 -0.00002 1.95638 A18 1.90763 0.00000 -0.00004 0.00000 -0.00004 1.90759 A19 1.98397 0.00000 0.00003 0.00003 0.00006 1.98404 A20 1.79955 0.00001 0.00008 0.00002 0.00010 1.79965 A21 1.92835 -0.00000 0.00002 0.00001 0.00002 1.92837 A22 2.01869 -0.00001 -0.00014 -0.00013 -0.00028 2.01842 A23 1.88502 0.00000 -0.00001 0.00005 0.00004 1.88506 A24 1.84258 0.00000 0.00003 0.00003 0.00006 1.84264 A25 1.99257 0.00000 -0.00001 -0.00001 -0.00001 1.99255 A26 2.04905 0.00000 0.00007 -0.00006 0.00001 2.04906 A27 1.83280 -0.00000 -0.00002 0.00002 0.00000 1.83280 A28 1.93422 -0.00000 -0.00001 -0.00009 -0.00010 1.93412 A29 1.83122 0.00001 -0.00001 0.00009 0.00008 1.83130 A30 1.79479 0.00000 -0.00004 0.00009 0.00005 1.79484 A31 2.17808 -0.00001 -0.00007 -0.00001 -0.00008 2.17800 A32 1.96743 -0.00001 0.00007 -0.00003 0.00004 1.96747 A33 2.13358 0.00001 0.00002 0.00004 0.00006 2.13363 A34 1.84533 -0.00001 -0.00002 0.00003 0.00000 1.84534 A35 1.90585 -0.00000 0.00004 -0.00001 0.00004 1.90588 A36 2.24363 -0.00000 -0.00010 0.00003 -0.00007 2.24356 A37 2.13360 0.00000 0.00006 -0.00002 0.00004 2.13363 A38 1.93319 -0.00001 0.00001 -0.00004 -0.00003 1.93316 A39 1.85127 0.00001 0.00004 0.00003 0.00007 1.85134 A40 1.94918 -0.00000 -0.00000 -0.00001 -0.00001 1.94917 A41 1.98519 -0.00000 -0.00003 -0.00000 -0.00003 1.98516 A42 1.89338 0.00000 -0.00000 -0.00003 -0.00003 1.89335 A43 1.87795 -0.00000 -0.00001 0.00002 0.00001 1.87796 A44 1.90294 0.00000 0.00001 -0.00001 0.00000 1.90294 A45 1.93509 0.00001 0.00010 0.00001 0.00011 1.93520 A46 1.96092 -0.00000 0.00001 0.00000 0.00001 1.96093 A47 1.90434 -0.00001 -0.00005 -0.00003 -0.00008 1.90425 A48 1.89162 -0.00000 0.00001 0.00001 0.00002 1.89164 A49 1.88446 -0.00000 0.00000 0.00000 0.00001 1.88447 A50 1.88526 0.00000 -0.00007 0.00001 -0.00006 1.88519 D1 -0.28905 -0.00000 -0.00056 -0.00002 -0.00058 -0.28963 D2 2.87621 -0.00000 -0.00051 0.00009 -0.00042 2.87579 D3 1.97810 0.00000 -0.00052 -0.00001 -0.00053 1.97757 D4 -1.13982 0.00001 -0.00046 0.00009 -0.00037 -1.14019 D5 -2.29295 0.00000 -0.00055 -0.00001 -0.00056 -2.29351 D6 0.87232 0.00000 -0.00050 0.00010 -0.00040 0.87192 D7 0.74888 0.00000 0.00036 0.00005 0.00040 0.74929 D8 3.05586 -0.00000 0.00042 -0.00016 0.00025 3.05611 D9 -1.24714 -0.00000 0.00039 -0.00007 0.00032 -1.24682 D10 -1.44851 0.00001 0.00042 0.00008 0.00051 -1.44801 D11 0.85846 0.00000 0.00048 -0.00013 0.00035 0.85882 D12 2.83865 0.00000 0.00045 -0.00003 0.00042 2.83907 D13 2.76617 0.00000 0.00041 0.00006 0.00046 2.76663 D14 -1.21004 -0.00000 0.00047 -0.00015 0.00031 -1.20973 D15 0.77015 -0.00000 0.00044 -0.00006 0.00038 0.77053 D16 3.06426 -0.00000 0.00075 0.00010 0.00085 3.06511 D17 -1.09927 0.00000 0.00084 0.00012 0.00096 -1.09831 D18 0.99099 -0.00000 0.00072 0.00011 0.00084 0.99182 D19 -1.03123 0.00000 0.00073 0.00008 0.00081 -1.03042 D20 1.08843 0.00000 0.00082 0.00009 0.00092 1.08934 D21 -3.10450 0.00000 0.00070 0.00009 0.00079 -3.10371 D22 1.03809 -0.00000 0.00073 0.00009 0.00083 1.03892 D23 -3.12544 0.00000 0.00083 0.00011 0.00094 -3.12450 D24 -1.03518 -0.00000 0.00071 0.00010 0.00081 -1.03437 D25 -0.00683 0.00000 0.00019 -0.00007 0.00012 -0.00671 D26 -3.13527 0.00000 0.00007 0.00006 0.00013 -3.13514 D27 3.11039 0.00000 0.00014 -0.00018 -0.00004 3.11034 D28 -0.01806 0.00000 0.00002 -0.00005 -0.00003 -0.01809 D29 -0.15090 0.00000 0.00038 0.00014 0.00052 -0.15038 D30 -2.12223 0.00001 0.00026 0.00017 0.00043 -2.12180 D31 2.03228 0.00000 0.00036 0.00016 0.00052 2.03280 D32 2.97794 0.00000 0.00050 0.00002 0.00051 2.97846 D33 1.00661 0.00000 0.00038 0.00004 0.00042 1.00703 D34 -1.12206 0.00000 0.00047 0.00004 0.00051 -1.12155 D35 0.61274 -0.00001 -0.00054 -0.00009 -0.00064 0.61210 D36 -1.58613 0.00001 -0.00044 0.00004 -0.00040 -1.58653 D37 2.73514 0.00000 -0.00052 -0.00001 -0.00052 2.73461 D38 2.70598 -0.00001 -0.00046 -0.00010 -0.00056 2.70542 D39 0.50711 0.00000 -0.00036 0.00004 -0.00032 0.50678 D40 -1.45481 -0.00000 -0.00043 -0.00001 -0.00045 -1.45526 D41 -1.54784 -0.00001 -0.00051 -0.00011 -0.00061 -1.54846 D42 2.53647 0.00000 -0.00041 0.00003 -0.00038 2.53610 D43 0.57456 0.00000 -0.00048 -0.00002 -0.00050 0.57406 D44 1.56644 -0.00000 0.00040 -0.00005 0.00035 1.56679 D45 -2.65717 0.00000 0.00042 -0.00007 0.00035 -2.65682 D46 -0.49416 -0.00000 0.00040 -0.00009 0.00031 -0.49384 D47 -0.51832 -0.00000 0.00025 -0.00004 0.00021 -0.51812 D48 1.54125 -0.00000 0.00027 -0.00006 0.00021 1.54146 D49 -2.57892 -0.00000 0.00025 -0.00008 0.00017 -2.57875 D50 -2.58340 -0.00000 0.00029 -0.00005 0.00025 -2.58315 D51 -0.52383 0.00000 0.00032 -0.00007 0.00025 -0.52358 D52 1.63919 -0.00000 0.00030 -0.00009 0.00021 1.63940 D53 -0.95444 0.00000 0.00021 0.00001 0.00022 -0.95423 D54 2.96798 0.00000 0.00011 0.00020 0.00031 2.96829 D55 1.04251 0.00000 0.00017 0.00009 0.00026 1.04277 D56 1.12310 0.00000 0.00023 -0.00004 0.00018 1.12329 D57 -1.23766 0.00001 0.00014 0.00014 0.00028 -1.23738 D58 3.12006 0.00000 0.00019 0.00004 0.00023 3.12028 D59 -3.10078 0.00000 0.00017 -0.00005 0.00012 -3.10067 D60 0.82164 0.00000 0.00008 0.00014 0.00021 0.82185 D61 -1.10383 -0.00000 0.00013 0.00003 0.00016 -1.10367 D62 -0.34827 -0.00000 0.00037 -0.00003 0.00034 -0.34793 D63 2.80915 0.00000 0.00019 0.00012 0.00031 2.80946 D64 -2.52465 -0.00000 0.00036 0.00000 0.00036 -2.52430 D65 0.63277 0.00000 0.00018 0.00015 0.00033 0.63310 D66 1.67581 -0.00000 0.00043 -0.00000 0.00043 1.67623 D67 -1.44996 0.00000 0.00025 0.00015 0.00040 -1.44956 D68 -2.74757 0.00000 -0.00082 0.00016 -0.00066 -2.74823 D69 0.48967 -0.00001 -0.00104 0.00019 -0.00086 0.48881 D70 -0.41461 0.00000 -0.00076 -0.00001 -0.00077 -0.41538 D71 2.82263 -0.00001 -0.00099 0.00002 -0.00097 2.82166 D72 1.53432 0.00001 -0.00079 0.00010 -0.00069 1.53362 D73 -1.51163 -0.00000 -0.00102 0.00013 -0.00089 -1.51252 D74 3.08337 0.00000 0.00011 -0.00001 0.00010 3.08346 D75 0.03463 -0.00000 -0.00011 0.00002 -0.00009 0.03454 D76 0.01437 0.00000 -0.00023 0.00000 -0.00022 0.01415 D77 3.14133 -0.00000 -0.00006 -0.00014 -0.00020 3.14113 D78 0.32808 -0.00000 -0.00002 0.00002 0.00001 0.32809 D79 -1.76821 -0.00000 -0.00003 0.00003 0.00000 -1.76821 D80 2.45861 -0.00000 -0.00004 0.00005 0.00001 2.45862 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003218 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-2.932430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006734 0.013671 -0.001091 2 6 0 0.013830 -0.005150 1.511641 3 6 0 1.111639 0.003482 2.274157 4 6 0 2.525683 0.025424 1.744448 5 6 0 2.569518 -0.176807 0.221641 6 6 0 1.385673 0.462718 -0.520025 7 6 0 1.613671 0.438931 -2.025794 8 8 0 2.698281 0.375644 -2.559076 9 8 0 0.469557 0.615517 -2.731719 10 1 0 0.738159 0.636912 -3.670067 11 1 0 1.447062 1.536929 -0.279953 12 6 0 2.700132 -1.695643 0.076512 13 8 0 3.164255 -2.219448 1.246240 14 6 0 3.358192 -1.183852 2.227892 15 1 0 4.427716 -0.946195 2.275841 16 1 0 3.037584 -1.580574 3.194525 17 8 0 2.466672 -2.380022 -0.885769 18 1 0 3.495482 0.239653 -0.194603 19 1 0 3.023206 0.954807 2.052160 20 1 0 1.008640 -0.018112 3.358991 21 1 0 -0.961697 -0.050953 1.994924 22 6 0 -0.565763 -1.321819 -0.541776 23 1 0 -0.658586 -1.292978 -1.629802 24 1 0 0.060892 -2.173408 -0.272344 25 1 0 -1.564555 -1.489293 -0.121318 26 1 0 -0.717246 0.791875 -0.312015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512989 0.000000 3 C 2.535274 1.336671 0.000000 4 C 3.075741 2.522804 1.510163 0.000000 5 C 2.592868 2.867945 2.524032 1.536802 0.000000 6 C 1.552331 2.495700 2.844898 2.572681 1.536408 7 C 2.627923 3.907703 4.351004 3.900959 2.518679 8 O 3.740510 4.891014 5.100596 4.321199 2.837987 9 O 2.836441 4.312658 5.083862 4.961042 3.709440 10 H 3.795349 5.271337 5.989534 5.734643 4.377374 11 H 2.124053 2.764411 2.997907 2.747047 2.109122 12 C 3.202327 3.483328 3.199996 2.403023 1.531334 13 O 4.074043 3.859887 3.195506 2.386511 2.361334 14 C 4.210125 3.617611 2.541437 1.545684 2.379326 15 H 5.076427 4.577331 3.449385 2.200943 2.874821 16 H 4.692702 3.802255 2.658114 2.223509 3.320796 17 O 3.553893 4.171812 4.183578 3.564785 2.468013 18 H 3.514830 3.884983 3.439950 2.178605 1.097318 19 H 3.779168 3.204688 2.146716 1.098165 2.199360 20 H 3.510292 2.098217 1.089927 2.215867 3.507776 21 H 2.213642 1.089639 2.092763 3.497198 3.953461 22 C 1.545441 2.507203 3.535474 4.074178 3.424010 23 H 2.187451 3.461114 4.478326 4.823206 3.885143 24 H 2.204873 2.808230 3.511066 3.870079 3.244016 25 H 2.167986 2.713030 3.889562 4.743996 4.350954 26 H 1.098682 2.120246 3.264149 3.915747 3.467845 6 7 8 9 10 6 C 0.000000 7 C 1.523118 0.000000 8 O 2.426571 1.210279 0.000000 9 O 2.398793 1.355916 2.248234 0.000000 10 H 3.220618 1.873325 2.268180 0.976269 0.000000 11 H 1.102422 2.069135 2.847549 2.795653 3.578470 12 C 2.596571 3.186926 3.352097 4.266507 4.829804 13 O 3.671112 4.491938 4.629478 5.578762 6.181813 14 C 3.762057 4.875513 5.077654 6.014955 6.705645 15 H 4.365309 5.323673 5.302322 6.571272 7.174460 16 H 4.549915 5.775609 6.086529 6.821872 7.571474 17 O 3.063249 3.158127 3.232227 4.045893 4.454432 18 H 2.146381 2.633285 2.498951 3.966668 4.454155 19 H 3.088657 4.345415 4.658809 5.433391 6.169795 20 H 3.926846 5.437910 6.167127 6.147263 7.064692 21 H 3.478358 4.799863 5.858015 4.983355 5.954393 22 C 2.644456 3.170565 4.195815 3.101775 3.914466 23 H 2.914287 2.884348 3.862176 2.475738 3.136567 24 H 2.960668 3.508565 4.322341 3.740807 4.461067 25 H 3.559938 4.176865 5.252849 3.921994 4.734645 26 H 2.138664 2.914580 4.109544 2.700846 3.663158 11 12 13 14 15 11 H 0.000000 12 C 3.485222 0.000000 13 O 4.403225 1.363102 0.000000 14 C 4.164656 2.307252 1.440038 0.000000 15 H 4.645674 2.895388 2.068232 1.096660 0.000000 16 H 4.931590 3.138331 2.054268 1.092957 1.782942 17 O 4.092569 1.203686 2.248971 3.452609 3.987145 18 H 2.426157 2.109848 2.869306 2.813129 2.894544 19 H 2.874343 3.321513 3.278001 2.171856 2.374129 20 H 3.981492 4.055851 3.735810 2.856350 3.704678 21 H 3.674038 4.449078 4.720845 4.472044 5.470480 22 C 3.506060 3.344861 4.232704 4.804948 5.745859 23 H 3.776800 3.788751 4.872790 5.570298 6.422210 24 H 3.960824 2.704726 3.455298 4.254713 5.202735 25 H 4.272356 4.274256 4.976443 5.463105 6.476777 26 H 2.289184 4.244663 5.153860 5.192670 6.015690 16 17 18 19 20 16 H 0.000000 17 O 4.196886 0.000000 18 H 3.874155 2.898078 0.000000 19 H 2.780891 4.479089 2.404669 0.000000 20 H 2.566116 5.071732 4.344981 2.590918 0.000000 21 H 4.446688 5.047441 4.974427 4.110265 2.396661 22 C 5.197212 3.230138 4.364910 4.979180 4.403905 23 H 6.084284 3.391532 4.654571 5.671417 5.412299 24 H 4.607746 2.491336 4.198252 4.895340 4.327831 25 H 5.672991 4.198639 5.347766 5.634286 4.571461 26 H 5.658894 4.530723 4.250390 4.427963 4.136550 21 22 23 24 25 21 H 0.000000 22 C 2.864736 0.000000 23 H 3.843585 1.092359 0.000000 24 H 3.269711 1.091098 1.770735 0.000000 25 H 2.628829 1.096548 1.770550 1.770000 0.000000 26 H 2.468215 2.131534 2.467106 3.065938 2.440907 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.734199 1.573716 0.119688 2 6 0 0.617070 2.221075 -0.090395 3 6 0 1.693646 1.622059 -0.608907 4 6 0 1.739690 0.183773 -1.066953 5 6 0 0.466370 -0.582503 -0.675497 6 6 0 -0.808582 0.273418 -0.724956 7 6 0 -2.049949 -0.594919 -0.567191 8 8 0 -2.104088 -1.775882 -0.826362 9 8 0 -3.146419 0.118515 -0.210436 10 1 0 -3.883732 -0.521104 -0.191509 11 1 0 -0.880388 0.615739 -1.770420 12 6 0 0.819901 -1.166423 0.695283 13 8 0 2.175358 -1.186026 0.838114 14 6 0 2.819489 -0.639004 -0.327893 15 1 0 3.188051 -1.468805 -0.942917 16 1 0 3.669867 -0.043175 0.013281 17 8 0 0.078033 -1.576731 1.549765 18 1 0 0.320302 -1.447077 -1.335257 19 1 0 1.929766 0.144088 -2.147815 20 1 0 2.621622 2.184850 -0.709245 21 1 0 0.698321 3.257286 0.236682 22 6 0 -1.037054 1.453759 1.630409 23 1 0 -2.042067 1.059006 1.795844 24 1 0 -0.324591 0.808343 2.146482 25 1 0 -0.985202 2.449366 2.087021 26 1 0 -1.493302 2.252776 -0.292310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528992 0.6480699 0.5342072 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.6760697794 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000044 0.000015 0.000153 Ang= -0.02 deg. 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) = -689.187965045 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 -0.000004865 -0.000005904 0.000001188 2 6 -0.000003021 -0.000002185 -0.000002505 3 6 0.000004419 -0.000000640 0.000001161 4 6 -0.000000950 0.000002309 -0.000002194 5 6 0.000001523 0.000006981 0.000002886 6 6 0.000008933 -0.000000891 0.000004704 7 6 0.000005487 0.000003998 -0.000013545 8 8 -0.000007993 0.000000756 0.000002590 9 8 -0.000002288 -0.000000661 0.000004150 10 1 0.000002150 -0.000001613 0.000001031 11 1 -0.000005717 -0.000002310 -0.000001968 12 6 -0.000015804 0.000005232 -0.000026798 13 8 0.000006306 -0.000007914 0.000020909 14 6 0.000001987 -0.000003559 -0.000005383 15 1 0.000001344 0.000003558 0.000000887 16 1 0.000001442 0.000001345 -0.000001446 17 8 0.000005254 0.000003792 0.000010231 18 1 -0.000000116 0.000000743 0.000001139 19 1 0.000000924 -0.000000670 0.000000114 20 1 -0.000000709 0.000000997 -0.000000056 21 1 0.000000614 -0.000000770 0.000001305 22 6 0.000000885 0.000001840 0.000000340 23 1 -0.000000633 -0.000002715 0.000000818 24 1 -0.000000715 -0.000000856 0.000000551 25 1 0.000000869 -0.000001129 0.000001066 26 1 0.000000673 0.000000269 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026798 RMS 0.000005574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018984 RMS 0.000002492 Search for a local minimum. Step number 13 out of a maximum of 156 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 4 3 5 6 7 8 9 10 11 12 13 DE= -4.72D-08 DEPred=-2.93D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 4.40D-03 DXMaxT set to 3.67D-01 ITU= 0 0 1 0 1 1 -1 1 1 -1 1 1 0 Eigenvalues --- 0.00142 0.00241 0.00568 0.00937 0.01161 Eigenvalues --- 0.01229 0.01352 0.01760 0.02006 0.02443 Eigenvalues --- 0.03205 0.03457 0.03899 0.04218 0.04335 Eigenvalues --- 0.04850 0.05027 0.05172 0.05244 0.05357 Eigenvalues --- 0.05661 0.05683 0.05749 0.06140 0.06261 Eigenvalues --- 0.06495 0.07464 0.09322 0.11344 0.11402 Eigenvalues --- 0.12256 0.15436 0.15804 0.15925 0.15985 Eigenvalues --- 0.16042 0.17462 0.17697 0.19632 0.20051 Eigenvalues --- 0.20531 0.22769 0.24069 0.25156 0.25975 Eigenvalues --- 0.27308 0.27787 0.28207 0.28627 0.29331 Eigenvalues --- 0.29728 0.30611 0.31095 0.31504 0.31730 Eigenvalues --- 0.31751 0.31819 0.31845 0.32047 0.32138 Eigenvalues --- 0.32735 0.33183 0.33234 0.33280 0.35500 Eigenvalues --- 0.40154 0.47410 0.50066 0.54602 0.56192 Eigenvalues --- 0.98994 1.00430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.08741744D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.11727 -0.12288 0.00561 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 0.00000 -0.00000 0.00000 -0.00000 2.85913 R2 2.93348 0.00001 0.00000 0.00002 0.00002 2.93350 R3 2.92046 -0.00000 -0.00000 -0.00000 -0.00000 2.92046 R4 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 R5 2.52594 0.00000 0.00000 0.00001 0.00001 2.52595 R6 2.05912 -0.00000 -0.00000 0.00000 0.00000 2.05912 R7 2.85379 -0.00000 -0.00000 -0.00000 -0.00000 2.85379 R8 2.05966 0.00000 0.00000 0.00000 0.00000 2.05967 R9 2.90414 -0.00000 -0.00000 -0.00001 -0.00001 2.90412 R10 2.92092 0.00000 0.00001 0.00000 0.00001 2.92093 R11 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 R12 2.90339 -0.00000 -0.00000 -0.00000 -0.00000 2.90339 R13 2.89380 0.00000 -0.00000 0.00001 0.00001 2.89381 R14 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 R15 2.87828 0.00001 0.00001 0.00002 0.00003 2.87830 R16 2.08327 -0.00000 -0.00000 -0.00001 -0.00001 2.08327 R17 2.28710 -0.00001 -0.00000 -0.00001 -0.00001 2.28709 R18 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R19 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R20 2.57589 0.00002 0.00001 0.00004 0.00005 2.57594 R21 2.27464 -0.00001 -0.00000 -0.00001 -0.00001 2.27462 R22 2.72128 -0.00000 -0.00000 -0.00001 -0.00002 2.72126 R23 2.07239 0.00000 0.00000 0.00001 0.00001 2.07239 R24 2.06539 -0.00000 -0.00000 -0.00000 -0.00000 2.06539 R25 2.06426 -0.00000 -0.00000 0.00000 0.00000 2.06426 R26 2.06188 -0.00000 0.00000 -0.00000 0.00000 2.06188 R27 2.07218 -0.00000 0.00000 0.00000 0.00000 2.07218 A1 1.90249 -0.00000 -0.00000 -0.00001 -0.00002 1.90247 A2 1.92193 -0.00000 -0.00001 0.00000 -0.00001 1.92192 A3 1.87607 0.00000 0.00001 0.00000 0.00001 1.87607 A4 2.04596 0.00000 0.00001 0.00004 0.00005 2.04601 A5 1.85519 -0.00000 -0.00000 -0.00003 -0.00003 1.85515 A6 1.85370 -0.00000 -0.00000 -0.00000 -0.00000 1.85370 A7 2.19130 0.00000 -0.00001 0.00000 -0.00001 2.19129 A8 2.01729 0.00000 0.00001 0.00001 0.00002 2.01731 A9 2.07436 -0.00000 -0.00000 -0.00001 -0.00001 2.07435 A10 2.17612 0.00000 0.00001 0.00001 0.00001 2.17613 A11 2.08295 -0.00000 -0.00000 -0.00001 -0.00001 2.08293 A12 2.02406 0.00000 -0.00000 0.00000 -0.00000 2.02406 A13 1.95235 -0.00000 0.00001 -0.00001 0.00000 1.95235 A14 1.96410 -0.00000 0.00000 -0.00001 -0.00000 1.96410 A15 1.91583 0.00000 -0.00001 0.00002 0.00001 1.91584 A16 1.76360 0.00000 0.00000 -0.00000 -0.00000 1.76359 A17 1.95638 -0.00000 -0.00000 0.00000 0.00000 1.95638 A18 1.90759 -0.00000 -0.00000 -0.00001 -0.00001 1.90757 A19 1.98404 0.00000 0.00001 -0.00000 0.00001 1.98404 A20 1.79965 -0.00000 0.00001 -0.00001 -0.00000 1.79965 A21 1.92837 -0.00000 0.00000 -0.00000 -0.00000 1.92837 A22 2.01842 -0.00000 -0.00003 -0.00002 -0.00005 2.01837 A23 1.88506 0.00000 0.00001 0.00003 0.00003 1.88509 A24 1.84264 0.00000 0.00001 0.00001 0.00002 1.84265 A25 1.99255 -0.00000 -0.00000 -0.00000 -0.00000 1.99255 A26 2.04906 0.00000 0.00000 0.00001 0.00001 2.04907 A27 1.83280 -0.00000 0.00000 -0.00005 -0.00005 1.83275 A28 1.93412 0.00000 -0.00001 0.00004 0.00003 1.93415 A29 1.83130 0.00000 0.00001 0.00002 0.00003 1.83133 A30 1.79484 -0.00000 0.00001 -0.00002 -0.00002 1.79482 A31 2.17800 0.00000 -0.00001 0.00001 -0.00000 2.17800 A32 1.96747 -0.00000 0.00000 -0.00001 -0.00001 1.96746 A33 2.13363 0.00000 0.00001 0.00000 0.00001 2.13364 A34 1.84534 -0.00001 0.00000 -0.00003 -0.00003 1.84531 A35 1.90588 -0.00000 0.00000 0.00000 0.00000 1.90589 A36 2.24356 0.00000 -0.00001 0.00002 0.00001 2.24357 A37 2.13363 -0.00000 0.00000 -0.00002 -0.00001 2.13362 A38 1.93316 -0.00000 -0.00000 -0.00002 -0.00002 1.93314 A39 1.85134 0.00000 0.00001 0.00000 0.00001 1.85135 A40 1.94917 -0.00000 -0.00000 -0.00001 -0.00001 1.94916 A41 1.98516 -0.00000 -0.00000 -0.00001 -0.00001 1.98515 A42 1.89335 0.00000 -0.00000 0.00003 0.00002 1.89338 A43 1.87796 -0.00000 0.00000 -0.00001 -0.00001 1.87795 A44 1.90294 0.00000 -0.00000 -0.00000 -0.00000 1.90294 A45 1.93520 0.00000 0.00001 0.00002 0.00003 1.93523 A46 1.96093 0.00000 0.00000 0.00001 0.00001 1.96094 A47 1.90425 -0.00000 -0.00001 -0.00002 -0.00002 1.90423 A48 1.89164 -0.00000 0.00000 0.00000 0.00000 1.89164 A49 1.88447 -0.00000 0.00000 -0.00000 -0.00000 1.88446 A50 1.88519 -0.00000 -0.00001 -0.00001 -0.00002 1.88518 D1 -0.28963 -0.00000 -0.00006 0.00002 -0.00004 -0.28967 D2 2.87579 -0.00000 -0.00004 -0.00001 -0.00006 2.87574 D3 1.97757 0.00000 -0.00005 0.00006 0.00001 1.97758 D4 -1.14019 0.00000 -0.00004 0.00003 -0.00001 -1.14020 D5 -2.29351 0.00000 -0.00006 0.00006 0.00000 -2.29350 D6 0.87192 0.00000 -0.00004 0.00003 -0.00001 0.87191 D7 0.74929 -0.00000 0.00004 0.00000 0.00005 0.74933 D8 3.05611 0.00000 0.00002 0.00007 0.00009 3.05620 D9 -1.24682 -0.00000 0.00003 0.00001 0.00004 -1.24678 D10 -1.44801 0.00000 0.00005 -0.00002 0.00003 -1.44797 D11 0.85882 0.00000 0.00003 0.00005 0.00008 0.85890 D12 2.83907 -0.00000 0.00004 -0.00001 0.00003 2.83910 D13 2.76663 -0.00000 0.00005 -0.00002 0.00003 2.76667 D14 -1.20973 0.00000 0.00003 0.00005 0.00008 -1.20965 D15 0.77053 -0.00000 0.00004 -0.00001 0.00002 0.77055 D16 3.06511 -0.00000 0.00009 0.00003 0.00012 3.06523 D17 -1.09831 0.00000 0.00010 0.00005 0.00015 -1.09816 D18 0.99182 -0.00000 0.00009 0.00003 0.00012 0.99194 D19 -1.03042 -0.00000 0.00008 0.00004 0.00013 -1.03029 D20 1.08934 0.00000 0.00009 0.00007 0.00016 1.08950 D21 -3.10371 -0.00000 0.00008 0.00005 0.00013 -3.10358 D22 1.03892 -0.00000 0.00009 0.00003 0.00011 1.03904 D23 -3.12450 0.00000 0.00010 0.00005 0.00015 -3.12435 D24 -1.03437 -0.00000 0.00008 0.00003 0.00012 -1.03425 D25 -0.00671 0.00000 0.00001 -0.00003 -0.00002 -0.00672 D26 -3.13514 0.00000 0.00001 -0.00003 -0.00002 -3.13516 D27 3.11034 0.00000 -0.00001 0.00001 0.00000 3.11035 D28 -0.01809 0.00000 -0.00000 0.00000 -0.00000 -0.01809 D29 -0.15038 0.00000 0.00005 0.00001 0.00006 -0.15031 D30 -2.12180 -0.00000 0.00005 0.00002 0.00006 -2.12174 D31 2.03280 0.00000 0.00005 0.00002 0.00008 2.03288 D32 2.97846 0.00000 0.00005 0.00002 0.00007 2.97852 D33 1.00703 -0.00000 0.00004 0.00002 0.00007 1.00710 D34 -1.12155 0.00000 0.00005 0.00003 0.00008 -1.12147 D35 0.61210 -0.00000 -0.00007 0.00002 -0.00005 0.61205 D36 -1.58653 0.00000 -0.00004 0.00005 0.00001 -1.58652 D37 2.73461 0.00000 -0.00005 0.00005 -0.00000 2.73461 D38 2.70542 -0.00000 -0.00006 0.00001 -0.00005 2.70536 D39 0.50678 0.00000 -0.00003 0.00004 0.00001 0.50679 D40 -1.45526 -0.00000 -0.00004 0.00004 -0.00001 -1.45526 D41 -1.54846 -0.00000 -0.00006 -0.00000 -0.00006 -1.54852 D42 2.53610 0.00000 -0.00004 0.00003 -0.00000 2.53609 D43 0.57406 -0.00000 -0.00005 0.00003 -0.00002 0.57404 D44 1.56679 -0.00000 0.00003 -0.00007 -0.00004 1.56675 D45 -2.65682 0.00000 0.00003 -0.00004 -0.00001 -2.65684 D46 -0.49384 -0.00000 0.00003 -0.00006 -0.00003 -0.49387 D47 -0.51812 -0.00000 0.00002 -0.00006 -0.00004 -0.51816 D48 1.54146 0.00000 0.00002 -0.00003 -0.00001 1.54144 D49 -2.57875 -0.00000 0.00002 -0.00004 -0.00003 -2.57878 D50 -2.58315 -0.00000 0.00002 -0.00006 -0.00004 -2.58319 D51 -0.52358 0.00000 0.00002 -0.00003 -0.00001 -0.52359 D52 1.63940 -0.00000 0.00002 -0.00005 -0.00003 1.63938 D53 -0.95423 0.00000 0.00002 -0.00003 -0.00001 -0.95423 D54 2.96829 -0.00000 0.00003 -0.00008 -0.00004 2.96825 D55 1.04277 -0.00000 0.00003 -0.00008 -0.00005 1.04272 D56 1.12329 -0.00000 0.00002 -0.00006 -0.00004 1.12324 D57 -1.23738 -0.00000 0.00003 -0.00011 -0.00008 -1.23746 D58 3.12028 -0.00000 0.00002 -0.00011 -0.00009 3.12020 D59 -3.10067 0.00000 0.00001 -0.00004 -0.00003 -3.10070 D60 0.82185 -0.00000 0.00002 -0.00009 -0.00007 0.82178 D61 -1.10367 -0.00000 0.00002 -0.00009 -0.00007 -1.10375 D62 -0.34793 0.00000 0.00003 -0.00001 0.00002 -0.34791 D63 2.80946 0.00000 0.00003 -0.00000 0.00003 2.80949 D64 -2.52430 -0.00000 0.00004 0.00001 0.00005 -2.52425 D65 0.63310 -0.00000 0.00004 0.00002 0.00006 0.63316 D66 1.67623 -0.00000 0.00004 -0.00002 0.00002 1.67626 D67 -1.44956 -0.00000 0.00004 -0.00001 0.00003 -1.44952 D68 -2.74823 -0.00000 -0.00006 -0.00006 -0.00012 -2.74834 D69 0.48881 -0.00000 -0.00008 -0.00005 -0.00013 0.48868 D70 -0.41538 -0.00000 -0.00007 -0.00001 -0.00008 -0.41546 D71 2.82166 -0.00000 -0.00010 -0.00000 -0.00010 2.82156 D72 1.53362 0.00000 -0.00006 0.00002 -0.00004 1.53358 D73 -1.51252 0.00000 -0.00009 0.00003 -0.00006 -1.51258 D74 3.08346 0.00000 0.00001 0.00001 0.00002 3.08349 D75 0.03454 0.00000 -0.00001 0.00002 0.00001 0.03455 D76 0.01415 -0.00000 -0.00002 -0.00002 -0.00004 0.01411 D77 3.14113 -0.00000 -0.00002 -0.00003 -0.00005 3.14108 D78 0.32809 0.00000 0.00000 0.00005 0.00005 0.32814 D79 -1.76821 0.00000 0.00000 0.00004 0.00004 -1.76817 D80 2.45862 -0.00000 0.00000 0.00004 0.00004 2.45865 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.641755D-09 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(1,6) 1.5523 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5454 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3367 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5102 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0899 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5368 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5457 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0982 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R13 R(5,12) 1.5313 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5231 -DE/DX = 0.0 ! ! R16 R(6,11) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.2103 -DE/DX = 0.0 ! ! R18 R(7,9) 1.3559 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9763 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3631 -DE/DX = 0.0 ! ! R21 R(12,17) 1.2037 -DE/DX = 0.0 ! ! R22 R(13,14) 1.44 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R24 R(14,16) 1.093 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0924 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0911 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0046 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.1186 -DE/DX = 0.0 ! ! A3 A(2,1,26) 107.4906 -DE/DX = 0.0 ! ! A4 A(6,1,22) 117.2247 -DE/DX = 0.0 ! ! A5 A(6,1,26) 106.2944 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.2092 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5522 -DE/DX = 0.0 ! ! A8 A(1,2,21) 115.5822 -DE/DX = 0.0 ! ! A9 A(3,2,21) 118.852 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.6822 -DE/DX = 0.0 ! ! A11 A(2,3,20) 119.344 -DE/DX = 0.0 ! ! A12 A(4,3,20) 115.9698 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8615 -DE/DX = 0.0 ! ! A14 A(3,4,14) 112.5349 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.7688 -DE/DX = 0.0 ! ! A16 A(5,4,14) 101.0466 -DE/DX = 0.0 ! ! A17 A(5,4,19) 112.0922 -DE/DX = 0.0 ! ! A18 A(14,4,19) 109.2966 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.6769 -DE/DX = 0.0 ! ! A20 A(4,5,12) 103.1123 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.4873 -DE/DX = 0.0 ! ! A22 A(6,5,12) 115.6467 -DE/DX = 0.0 ! ! A23 A(6,5,18) 108.006 -DE/DX = 0.0 ! ! A24 A(12,5,18) 105.5752 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.165 -DE/DX = 0.0 ! ! A26 A(1,6,7) 117.4024 -DE/DX = 0.0 ! ! A27 A(1,6,11) 105.0119 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8172 -DE/DX = 0.0 ! ! A29 A(5,6,11) 104.9257 -DE/DX = 0.0 ! ! A30 A(7,6,11) 102.8365 -DE/DX = 0.0 ! ! A31 A(6,7,8) 124.7902 -DE/DX = 0.0 ! ! A32 A(6,7,9) 112.7278 -DE/DX = 0.0 ! ! A33 A(8,7,9) 122.2482 -DE/DX = 0.0 ! ! A34 A(7,9,10) 105.7299 -DE/DX = 0.0 ! ! A35 A(5,12,13) 109.1991 -DE/DX = 0.0 ! ! A36 A(5,12,17) 128.5466 -DE/DX = 0.0 ! ! A37 A(13,12,17) 122.2481 -DE/DX = 0.0 ! ! A38 A(12,13,14) 110.7619 -DE/DX = 0.0 ! ! A39 A(4,14,13) 106.0742 -DE/DX = 0.0 ! ! A40 A(4,14,15) 111.6789 -DE/DX = 0.0 ! ! A41 A(4,14,16) 113.7412 -DE/DX = 0.0 ! ! A42 A(13,14,15) 108.4812 -DE/DX = 0.0 ! ! A43 A(13,14,16) 107.5991 -DE/DX = 0.0 ! ! A44 A(15,14,16) 109.0306 -DE/DX = 0.0 ! ! A45 A(1,22,23) 110.8788 -DE/DX = 0.0 ! ! A46 A(1,22,24) 112.353 -DE/DX = 0.0 ! ! A47 A(1,22,25) 109.1057 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.383 -DE/DX = 0.0 ! ! A49 A(23,22,25) 107.9719 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.0137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -16.5947 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 164.7708 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 113.3063 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -65.3282 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -131.4082 -DE/DX = 0.0 ! ! D6 D(26,1,2,21) 49.9573 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 42.931 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 175.1022 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -71.4375 -DE/DX = 0.0 ! ! D10 D(22,1,6,5) -82.9647 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) 49.2066 -DE/DX = 0.0 ! ! D12 D(22,1,6,11) 162.6668 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 158.5165 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -69.3122 -DE/DX = 0.0 ! ! D15 D(26,1,6,11) 44.148 -DE/DX = 0.0 ! ! D16 D(2,1,22,23) 175.6181 -DE/DX = 0.0 ! ! D17 D(2,1,22,24) -62.9284 -DE/DX = 0.0 ! ! D18 D(2,1,22,25) 56.8273 -DE/DX = 0.0 ! ! D19 D(6,1,22,23) -59.0387 -DE/DX = 0.0 ! ! D20 D(6,1,22,24) 62.4148 -DE/DX = 0.0 ! ! D21 D(6,1,22,25) -177.8296 -DE/DX = 0.0 ! ! D22 D(26,1,22,23) 59.5258 -DE/DX = 0.0 ! ! D23 D(26,1,22,24) -179.0207 -DE/DX = 0.0 ! ! D24 D(26,1,22,25) -59.2651 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.3842 -DE/DX = 0.0 ! ! D26 D(1,2,3,20) -179.6302 -DE/DX = 0.0 ! ! D27 D(21,2,3,4) 178.2096 -DE/DX = 0.0 ! ! D28 D(21,2,3,20) -1.0364 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -8.616 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -121.5702 -DE/DX = 0.0 ! ! D31 D(2,3,4,19) 116.471 -DE/DX = 0.0 ! ! D32 D(20,3,4,5) 170.6529 -DE/DX = 0.0 ! ! D33 D(20,3,4,14) 57.6987 -DE/DX = 0.0 ! ! D34 D(20,3,4,19) -64.2601 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 35.0708 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) -90.9015 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) 156.6819 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 155.0089 -DE/DX = 0.0 ! ! D39 D(14,4,5,12) 29.0366 -DE/DX = 0.0 ! ! D40 D(14,4,5,18) -83.38 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) -88.7201 -DE/DX = 0.0 ! ! D42 D(19,4,5,12) 145.3076 -DE/DX = 0.0 ! ! D43 D(19,4,5,18) 32.891 -DE/DX = 0.0 ! ! D44 D(3,4,14,13) 89.7704 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) -152.2248 -DE/DX = 0.0 ! ! D46 D(3,4,14,16) -28.2951 -DE/DX = 0.0 ! ! D47 D(5,4,14,13) -29.6859 -DE/DX = 0.0 ! ! D48 D(5,4,14,15) 88.3189 -DE/DX = 0.0 ! ! D49 D(5,4,14,16) -147.7515 -DE/DX = 0.0 ! ! D50 D(19,4,14,13) -148.0037 -DE/DX = 0.0 ! ! D51 D(19,4,14,15) -29.9989 -DE/DX = 0.0 ! ! D52 D(19,4,14,16) 93.9308 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -54.6732 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) 170.0704 -DE/DX = 0.0 ! ! D55 D(4,5,6,11) 59.7461 -DE/DX = 0.0 ! ! D56 D(12,5,6,1) 64.3597 -DE/DX = 0.0 ! ! D57 D(12,5,6,7) -70.8967 -DE/DX = 0.0 ! ! D58 D(12,5,6,11) 178.779 -DE/DX = 0.0 ! ! D59 D(18,5,6,1) -177.6551 -DE/DX = 0.0 ! ! D60 D(18,5,6,7) 47.0885 -DE/DX = 0.0 ! ! D61 D(18,5,6,11) -63.2358 -DE/DX = 0.0 ! ! D62 D(4,5,12,13) -19.9351 -DE/DX = 0.0 ! ! D63 D(4,5,12,17) 160.9704 -DE/DX = 0.0 ! ! D64 D(6,5,12,13) -144.6315 -DE/DX = 0.0 ! ! D65 D(6,5,12,17) 36.274 -DE/DX = 0.0 ! ! D66 D(18,5,12,13) 96.0411 -DE/DX = 0.0 ! ! D67 D(18,5,12,17) -83.0534 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -157.4618 -DE/DX = 0.0 ! ! D69 D(1,6,7,9) 28.0068 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) -23.7995 -DE/DX = 0.0 ! ! D71 D(5,6,7,9) 161.6692 -DE/DX = 0.0 ! ! D72 D(11,6,7,8) 87.8701 -DE/DX = 0.0 ! ! D73 D(11,6,7,9) -86.6612 -DE/DX = 0.0 ! ! D74 D(6,7,9,10) 176.6695 -DE/DX = 0.0 ! ! D75 D(8,7,9,10) 1.9793 -DE/DX = 0.0 ! ! D76 D(5,12,13,14) 0.8108 -DE/DX = 0.0 ! ! D77 D(17,12,13,14) 179.9735 -DE/DX = 0.0 ! ! D78 D(12,13,14,4) 18.798 -DE/DX = 0.0 ! ! D79 D(12,13,14,15) -101.311 -DE/DX = 0.0 ! ! D80 D(12,13,14,16) 140.8684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006734 0.013671 -0.001091 2 6 0 0.013830 -0.005150 1.511641 3 6 0 1.111639 0.003482 2.274157 4 6 0 2.525683 0.025424 1.744448 5 6 0 2.569518 -0.176807 0.221641 6 6 0 1.385673 0.462718 -0.520025 7 6 0 1.613671 0.438931 -2.025794 8 8 0 2.698281 0.375644 -2.559076 9 8 0 0.469557 0.615517 -2.731719 10 1 0 0.738159 0.636912 -3.670067 11 1 0 1.447062 1.536929 -0.279953 12 6 0 2.700132 -1.695643 0.076512 13 8 0 3.164255 -2.219448 1.246240 14 6 0 3.358192 -1.183852 2.227892 15 1 0 4.427716 -0.946195 2.275841 16 1 0 3.037584 -1.580574 3.194525 17 8 0 2.466672 -2.380022 -0.885769 18 1 0 3.495482 0.239653 -0.194603 19 1 0 3.023206 0.954807 2.052160 20 1 0 1.008640 -0.018112 3.358991 21 1 0 -0.961697 -0.050953 1.994924 22 6 0 -0.565763 -1.321819 -0.541776 23 1 0 -0.658586 -1.292978 -1.629802 24 1 0 0.060892 -2.173408 -0.272344 25 1 0 -1.564555 -1.489293 -0.121318 26 1 0 -0.717246 0.791875 -0.312015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512989 0.000000 3 C 2.535274 1.336671 0.000000 4 C 3.075741 2.522804 1.510163 0.000000 5 C 2.592868 2.867945 2.524032 1.536802 0.000000 6 C 1.552331 2.495700 2.844898 2.572681 1.536408 7 C 2.627923 3.907703 4.351004 3.900959 2.518679 8 O 3.740510 4.891014 5.100596 4.321199 2.837987 9 O 2.836441 4.312658 5.083862 4.961042 3.709440 10 H 3.795349 5.271337 5.989534 5.734643 4.377374 11 H 2.124053 2.764411 2.997907 2.747047 2.109122 12 C 3.202327 3.483328 3.199996 2.403023 1.531334 13 O 4.074043 3.859887 3.195506 2.386511 2.361334 14 C 4.210125 3.617611 2.541437 1.545684 2.379326 15 H 5.076427 4.577331 3.449385 2.200943 2.874821 16 H 4.692702 3.802255 2.658114 2.223509 3.320796 17 O 3.553893 4.171812 4.183578 3.564785 2.468013 18 H 3.514830 3.884983 3.439950 2.178605 1.097318 19 H 3.779168 3.204688 2.146716 1.098165 2.199360 20 H 3.510292 2.098217 1.089927 2.215867 3.507776 21 H 2.213642 1.089639 2.092763 3.497198 3.953461 22 C 1.545441 2.507203 3.535474 4.074178 3.424010 23 H 2.187451 3.461114 4.478326 4.823206 3.885143 24 H 2.204873 2.808230 3.511066 3.870079 3.244016 25 H 2.167986 2.713030 3.889562 4.743996 4.350954 26 H 1.098682 2.120246 3.264149 3.915747 3.467845 6 7 8 9 10 6 C 0.000000 7 C 1.523118 0.000000 8 O 2.426571 1.210279 0.000000 9 O 2.398793 1.355916 2.248234 0.000000 10 H 3.220618 1.873325 2.268180 0.976269 0.000000 11 H 1.102422 2.069135 2.847549 2.795653 3.578470 12 C 2.596571 3.186926 3.352097 4.266507 4.829804 13 O 3.671112 4.491938 4.629478 5.578762 6.181813 14 C 3.762057 4.875513 5.077654 6.014955 6.705645 15 H 4.365309 5.323673 5.302322 6.571272 7.174460 16 H 4.549915 5.775609 6.086529 6.821872 7.571474 17 O 3.063249 3.158127 3.232227 4.045893 4.454432 18 H 2.146381 2.633285 2.498951 3.966668 4.454155 19 H 3.088657 4.345415 4.658809 5.433391 6.169795 20 H 3.926846 5.437910 6.167127 6.147263 7.064692 21 H 3.478358 4.799863 5.858015 4.983355 5.954393 22 C 2.644456 3.170565 4.195815 3.101775 3.914466 23 H 2.914287 2.884348 3.862176 2.475738 3.136567 24 H 2.960668 3.508565 4.322341 3.740807 4.461067 25 H 3.559938 4.176865 5.252849 3.921994 4.734645 26 H 2.138664 2.914580 4.109544 2.700846 3.663158 11 12 13 14 15 11 H 0.000000 12 C 3.485222 0.000000 13 O 4.403225 1.363102 0.000000 14 C 4.164656 2.307252 1.440038 0.000000 15 H 4.645674 2.895388 2.068232 1.096660 0.000000 16 H 4.931590 3.138331 2.054268 1.092957 1.782942 17 O 4.092569 1.203686 2.248971 3.452609 3.987145 18 H 2.426157 2.109848 2.869306 2.813129 2.894544 19 H 2.874343 3.321513 3.278001 2.171856 2.374129 20 H 3.981492 4.055851 3.735810 2.856350 3.704678 21 H 3.674038 4.449078 4.720845 4.472044 5.470480 22 C 3.506060 3.344861 4.232704 4.804948 5.745859 23 H 3.776800 3.788751 4.872790 5.570298 6.422210 24 H 3.960824 2.704726 3.455298 4.254713 5.202735 25 H 4.272356 4.274256 4.976443 5.463105 6.476777 26 H 2.289184 4.244663 5.153860 5.192670 6.015690 16 17 18 19 20 16 H 0.000000 17 O 4.196886 0.000000 18 H 3.874155 2.898078 0.000000 19 H 2.780891 4.479089 2.404669 0.000000 20 H 2.566116 5.071732 4.344981 2.590918 0.000000 21 H 4.446688 5.047441 4.974427 4.110265 2.396661 22 C 5.197212 3.230138 4.364910 4.979180 4.403905 23 H 6.084284 3.391532 4.654571 5.671417 5.412299 24 H 4.607746 2.491336 4.198252 4.895340 4.327831 25 H 5.672991 4.198639 5.347766 5.634286 4.571461 26 H 5.658894 4.530723 4.250390 4.427963 4.136550 21 22 23 24 25 21 H 0.000000 22 C 2.864736 0.000000 23 H 3.843585 1.092359 0.000000 24 H 3.269711 1.091098 1.770735 0.000000 25 H 2.628829 1.096548 1.770550 1.770000 0.000000 26 H 2.468215 2.131534 2.467106 3.065938 2.440907 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.734199 1.573716 0.119688 2 6 0 0.617070 2.221075 -0.090395 3 6 0 1.693646 1.622059 -0.608907 4 6 0 1.739690 0.183773 -1.066953 5 6 0 0.466370 -0.582503 -0.675497 6 6 0 -0.808582 0.273418 -0.724956 7 6 0 -2.049949 -0.594919 -0.567191 8 8 0 -2.104088 -1.775882 -0.826362 9 8 0 -3.146419 0.118515 -0.210436 10 1 0 -3.883732 -0.521104 -0.191509 11 1 0 -0.880388 0.615739 -1.770420 12 6 0 0.819901 -1.166423 0.695283 13 8 0 2.175358 -1.186026 0.838114 14 6 0 2.819489 -0.639004 -0.327893 15 1 0 3.188051 -1.468805 -0.942917 16 1 0 3.669867 -0.043175 0.013281 17 8 0 0.078033 -1.576731 1.549765 18 1 0 0.320302 -1.447077 -1.335257 19 1 0 1.929766 0.144088 -2.147815 20 1 0 2.621622 2.184850 -0.709245 21 1 0 0.698321 3.257286 0.236682 22 6 0 -1.037054 1.453759 1.630409 23 1 0 -2.042067 1.059006 1.795844 24 1 0 -0.324591 0.808343 2.146482 25 1 0 -0.985202 2.449366 2.087021 26 1 0 -1.493302 2.252776 -0.292310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528992 0.6480699 0.5342072 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20138 -19.19047 -19.14103 -19.13262 -10.32501 Alpha occ. eigenvalues -- -10.31213 -10.25617 -10.22151 -10.21862 -10.21583 Alpha occ. eigenvalues -- -10.20848 -10.19889 -10.19802 -10.17188 -1.10931 Alpha occ. eigenvalues -- -1.10019 -1.02101 -1.01728 -0.86490 -0.79700 Alpha occ. eigenvalues -- -0.77729 -0.72722 -0.70535 -0.64921 -0.61940 Alpha occ. eigenvalues -- -0.60660 -0.55358 -0.54518 -0.51339 -0.49805 Alpha occ. eigenvalues -- -0.49205 -0.48198 -0.47951 -0.45380 -0.44761 Alpha occ. eigenvalues -- -0.43644 -0.42364 -0.41698 -0.40589 -0.39841 Alpha occ. eigenvalues -- -0.39413 -0.37306 -0.36987 -0.36310 -0.34872 Alpha occ. eigenvalues -- -0.33560 -0.32222 -0.31760 -0.29448 -0.27839 Alpha occ. eigenvalues -- -0.26335 -0.25925 Alpha virt. eigenvalues -- 0.00328 0.00494 0.01643 0.06828 0.08003 Alpha virt. eigenvalues -- 0.10486 0.10813 0.11893 0.13293 0.13863 Alpha virt. eigenvalues -- 0.15683 0.15908 0.16829 0.17452 0.18144 Alpha virt. eigenvalues -- 0.18636 0.19504 0.20458 0.21730 0.22869 Alpha virt. eigenvalues -- 0.23900 0.25003 0.26834 0.28321 0.32999 Alpha virt. eigenvalues -- 0.34591 0.35575 0.37339 0.39407 0.44994 Alpha virt. eigenvalues -- 0.47138 0.49654 0.50950 0.52901 0.53476 Alpha virt. eigenvalues -- 0.55742 0.56388 0.58103 0.59150 0.60160 Alpha virt. eigenvalues -- 0.60891 0.61533 0.62637 0.64519 0.65680 Alpha virt. eigenvalues -- 0.66370 0.67714 0.70196 0.70302 0.71934 Alpha virt. eigenvalues -- 0.73586 0.75180 0.75744 0.76633 0.77788 Alpha virt. eigenvalues -- 0.80612 0.81792 0.82157 0.83118 0.84547 Alpha virt. eigenvalues -- 0.85366 0.86837 0.87506 0.88483 0.89323 Alpha virt. eigenvalues -- 0.90421 0.90947 0.91190 0.92891 0.93965 Alpha virt. eigenvalues -- 0.95390 0.95504 0.97144 0.99114 1.00914 Alpha virt. eigenvalues -- 1.04383 1.05312 1.08021 1.08433 1.10139 Alpha virt. eigenvalues -- 1.10623 1.13660 1.15584 1.18641 1.19895 Alpha virt. eigenvalues -- 1.20990 1.24504 1.27667 1.32288 1.33535 Alpha virt. eigenvalues -- 1.37342 1.40139 1.40500 1.43239 1.45833 Alpha virt. eigenvalues -- 1.51010 1.56998 1.57292 1.60365 1.60998 Alpha virt. eigenvalues -- 1.65205 1.65474 1.67653 1.69538 1.71698 Alpha virt. eigenvalues -- 1.71962 1.73448 1.75393 1.77019 1.78165 Alpha virt. eigenvalues -- 1.79576 1.80559 1.82145 1.82675 1.85191 Alpha virt. eigenvalues -- 1.88776 1.89008 1.89644 1.90622 1.92074 Alpha virt. eigenvalues -- 1.92501 1.95486 1.97532 1.99770 2.00444 Alpha virt. eigenvalues -- 2.01756 2.03792 2.05434 2.07063 2.09780 Alpha virt. eigenvalues -- 2.12354 2.14774 2.16323 2.17450 2.20304 Alpha virt. eigenvalues -- 2.22838 2.25515 2.26138 2.30058 2.33048 Alpha virt. eigenvalues -- 2.35326 2.37515 2.38623 2.43239 2.45314 Alpha virt. eigenvalues -- 2.46165 2.48648 2.51813 2.56957 2.58321 Alpha virt. eigenvalues -- 2.59941 2.61743 2.64004 2.65781 2.67159 Alpha virt. eigenvalues -- 2.68776 2.72158 2.75409 2.75518 2.80124 Alpha virt. eigenvalues -- 2.86533 2.89687 2.95218 2.99980 3.05300 Alpha virt. eigenvalues -- 3.07041 3.12895 3.17282 3.87579 3.99309 Alpha virt. eigenvalues -- 4.10035 4.15566 4.23040 4.27827 4.29238 Alpha virt. eigenvalues -- 4.37515 4.43984 4.46882 4.53161 4.59308 Alpha virt. eigenvalues -- 4.69789 4.76083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972926 0.369020 -0.030587 -0.027095 -0.030430 0.321051 2 C 0.369020 4.894208 0.682135 -0.033638 -0.012579 -0.030607 3 C -0.030587 0.682135 4.915352 0.357842 -0.042989 -0.017628 4 C -0.027095 -0.033638 0.357842 5.126417 0.328119 -0.031761 5 C -0.030430 -0.012579 -0.042989 0.328119 5.368511 0.325293 6 C 0.321051 -0.030607 -0.017628 -0.031761 0.325293 5.270989 7 C -0.022885 0.002814 0.000305 0.004658 -0.038389 0.307956 8 O 0.002593 -0.000055 -0.000012 0.000421 0.002215 -0.084183 9 O 0.003530 0.000119 -0.000004 -0.000028 0.002369 -0.093215 10 H -0.000455 0.000008 0.000000 0.000002 -0.000276 0.011458 11 H -0.034748 -0.001360 0.000428 -0.003118 -0.040339 0.360616 12 C -0.004351 0.000045 0.000730 -0.054574 0.298744 -0.029809 13 O 0.000037 -0.000280 0.001119 -0.030360 -0.113498 0.002483 14 C 0.000321 0.001509 -0.039806 0.332514 -0.053576 0.004913 15 H 0.000002 -0.000146 0.004985 -0.029071 -0.004059 -0.000248 16 H -0.000002 0.000825 -0.006265 -0.034727 0.004118 -0.000033 17 O -0.001949 -0.000142 -0.000021 0.001781 -0.082806 0.003307 18 H 0.004454 -0.000080 0.004610 -0.033534 0.347141 -0.030864 19 H 0.000717 -0.000423 -0.036072 0.358237 -0.028585 -0.001192 20 H 0.005563 -0.033260 0.358209 -0.055418 0.004582 0.000017 21 H -0.050848 0.358466 -0.037587 0.006199 -0.000142 0.004695 22 C 0.367316 -0.048780 -0.003012 0.001386 -0.007315 -0.038442 23 H -0.026479 0.004545 0.000027 -0.000057 0.000062 -0.006218 24 H -0.032029 -0.003065 0.001953 -0.000365 0.002336 -0.005216 25 H -0.032135 -0.003506 0.000008 -0.000008 -0.000129 0.005373 26 H 0.370590 -0.042699 0.002829 0.000005 0.006209 -0.038354 7 8 9 10 11 12 1 C -0.022885 0.002593 0.003530 -0.000455 -0.034748 -0.004351 2 C 0.002814 -0.000055 0.000119 0.000008 -0.001360 0.000045 3 C 0.000305 -0.000012 -0.000004 0.000000 0.000428 0.000730 4 C 0.004658 0.000421 -0.000028 0.000002 -0.003118 -0.054574 5 C -0.038389 0.002215 0.002369 -0.000276 -0.040339 0.298744 6 C 0.307956 -0.084183 -0.093215 0.011458 0.360616 -0.029809 7 C 4.334600 0.556197 0.277342 -0.006550 -0.032966 -0.002809 8 O 0.556197 8.054956 -0.085052 0.011325 -0.000575 -0.000111 9 O 0.277342 -0.085052 8.248233 0.216076 0.000564 0.000028 10 H -0.006550 0.011325 0.216076 0.356452 -0.000423 -0.000009 11 H -0.032966 -0.000575 0.000564 -0.000423 0.574349 0.003935 12 C -0.002809 -0.000111 0.000028 -0.000009 0.003935 4.349705 13 O 0.000105 -0.000004 -0.000000 0.000000 -0.000078 0.262146 14 C -0.000142 -0.000001 0.000000 -0.000000 0.000070 -0.048369 15 H 0.000001 -0.000001 -0.000000 0.000000 -0.000012 -0.000081 16 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.002616 17 O 0.009145 -0.002083 -0.000088 0.000004 -0.000007 0.578191 18 H -0.004421 0.013209 0.000247 -0.000024 -0.003570 -0.026837 19 H -0.000135 0.000008 0.000000 -0.000000 0.001070 0.004821 20 H 0.000006 -0.000000 0.000000 0.000000 -0.000083 -0.000033 21 H -0.000078 0.000000 -0.000001 -0.000000 -0.000047 0.000004 22 C -0.001253 -0.000028 -0.007601 0.000116 0.004808 0.001730 23 H 0.002464 -0.000068 0.008923 0.000136 -0.000010 -0.000023 24 H -0.000385 -0.000007 0.000134 -0.000007 -0.000029 0.004979 25 H -0.000011 -0.000001 0.000120 0.000000 -0.000153 -0.000016 26 H -0.005416 -0.000018 0.004230 -0.000065 -0.006749 0.000042 13 14 15 16 17 18 1 C 0.000037 0.000321 0.000002 -0.000002 -0.001949 0.004454 2 C -0.000280 0.001509 -0.000146 0.000825 -0.000142 -0.000080 3 C 0.001119 -0.039806 0.004985 -0.006265 -0.000021 0.004610 4 C -0.030360 0.332514 -0.029071 -0.034727 0.001781 -0.033534 5 C -0.113498 -0.053576 -0.004059 0.004118 -0.082806 0.347141 6 C 0.002483 0.004913 -0.000248 -0.000033 0.003307 -0.030864 7 C 0.000105 -0.000142 0.000001 0.000002 0.009145 -0.004421 8 O -0.000004 -0.000001 -0.000001 0.000000 -0.002083 0.013209 9 O -0.000000 0.000000 -0.000000 -0.000000 -0.000088 0.000247 10 H 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000024 11 H -0.000078 0.000070 -0.000012 -0.000000 -0.000007 -0.003570 12 C 0.262146 -0.048369 -0.000081 0.002616 0.578191 -0.026837 13 O 8.232627 0.231736 -0.037458 -0.032736 -0.067586 0.000485 14 C 0.231736 4.914045 0.355412 0.376447 0.003474 0.001919 15 H -0.037458 0.355412 0.600725 -0.044514 -0.000035 0.002424 16 H -0.032736 0.376447 -0.044514 0.564580 -0.000059 -0.000193 17 O -0.067586 0.003474 -0.000035 -0.000059 8.022028 -0.000174 18 H 0.000485 0.001919 0.002424 -0.000193 -0.000174 0.537179 19 H 0.002304 -0.038011 -0.002909 0.002186 -0.000059 -0.005568 20 H -0.000025 -0.004389 -0.000016 0.003753 0.000001 -0.000119 21 H 0.000001 -0.000080 0.000003 -0.000026 -0.000000 0.000012 22 C 0.000001 0.000088 -0.000002 -0.000003 -0.002129 -0.000077 23 H 0.000001 -0.000002 0.000000 0.000000 0.000038 -0.000000 24 H -0.000523 0.000016 0.000000 0.000003 0.005915 0.000006 25 H 0.000000 -0.000001 -0.000000 0.000000 0.000197 0.000004 26 H -0.000001 -0.000007 0.000000 -0.000000 -0.000018 -0.000141 19 20 21 22 23 24 1 C 0.000717 0.005563 -0.050848 0.367316 -0.026479 -0.032029 2 C -0.000423 -0.033260 0.358466 -0.048780 0.004545 -0.003065 3 C -0.036072 0.358209 -0.037587 -0.003012 0.000027 0.001953 4 C 0.358237 -0.055418 0.006199 0.001386 -0.000057 -0.000365 5 C -0.028585 0.004582 -0.000142 -0.007315 0.000062 0.002336 6 C -0.001192 0.000017 0.004695 -0.038442 -0.006218 -0.005216 7 C -0.000135 0.000006 -0.000078 -0.001253 0.002464 -0.000385 8 O 0.000008 -0.000000 0.000000 -0.000028 -0.000068 -0.000007 9 O 0.000000 0.000000 -0.000001 -0.007601 0.008923 0.000134 10 H -0.000000 0.000000 -0.000000 0.000116 0.000136 -0.000007 11 H 0.001070 -0.000083 -0.000047 0.004808 -0.000010 -0.000029 12 C 0.004821 -0.000033 0.000004 0.001730 -0.000023 0.004979 13 O 0.002304 -0.000025 0.000001 0.000001 0.000001 -0.000523 14 C -0.038011 -0.004389 -0.000080 0.000088 -0.000002 0.000016 15 H -0.002909 -0.000016 0.000003 -0.000002 0.000000 0.000000 16 H 0.002186 0.003753 -0.000026 -0.000003 0.000000 0.000003 17 O -0.000059 0.000001 -0.000000 -0.002129 0.000038 0.005915 18 H -0.005568 -0.000119 0.000012 -0.000077 -0.000000 0.000006 19 H 0.590807 -0.000087 -0.000182 -0.000035 0.000001 0.000007 20 H -0.000087 0.600303 -0.009022 -0.000156 0.000004 -0.000039 21 H -0.000182 -0.009022 0.597450 0.000130 -0.000148 -0.000315 22 C -0.000035 -0.000156 0.000130 5.134251 0.366815 0.371940 23 H 0.000001 0.000004 -0.000148 0.366815 0.540341 -0.025915 24 H 0.000007 -0.000039 -0.000315 0.371940 -0.025915 0.526492 25 H -0.000000 -0.000007 0.003529 0.360658 -0.028341 -0.028191 26 H 0.000061 -0.000154 -0.004379 -0.043651 -0.003186 0.005285 25 26 1 C -0.032135 0.370590 2 C -0.003506 -0.042699 3 C 0.000008 0.002829 4 C -0.000008 0.000005 5 C -0.000129 0.006209 6 C 0.005373 -0.038354 7 C -0.000011 -0.005416 8 O -0.000001 -0.000018 9 O 0.000120 0.004230 10 H 0.000000 -0.000065 11 H -0.000153 -0.006749 12 C -0.000016 0.000042 13 O 0.000000 -0.000001 14 C -0.000001 -0.000007 15 H -0.000000 0.000000 16 H 0.000000 -0.000000 17 O 0.000197 -0.000018 18 H 0.000004 -0.000141 19 H -0.000000 0.000061 20 H -0.000007 -0.000154 21 H 0.003529 -0.004379 22 C 0.360658 -0.043651 23 H -0.028341 -0.003186 24 H -0.028191 0.005285 25 H 0.590806 -0.004623 26 H -0.004623 0.609816 Mulliken charges: 1 1 C -0.124127 2 C -0.103074 3 C -0.116554 4 C -0.183826 5 C -0.234586 6 C -0.210382 7 C 0.619845 8 O -0.468724 9 O -0.575926 10 H 0.412230 11 H 0.178428 12 C 0.659306 13 O -0.450496 14 C -0.038081 15 H 0.155000 16 H 0.164027 17 O -0.466923 18 H 0.193913 19 H 0.153039 20 H 0.130369 21 H 0.132364 22 C -0.456756 23 H 0.167089 24 H 0.177022 25 H 0.136426 26 H 0.150396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026269 2 C 0.029290 3 C 0.013815 4 C -0.030787 5 C -0.040674 6 C -0.031954 7 C 0.619845 8 O -0.468724 9 O -0.163695 12 C 0.659306 13 O -0.450496 14 C 0.280946 17 O -0.466923 22 C 0.023782 Electronic spatial extent (au): = 2350.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9126 Y= 3.1999 Z= -3.1265 Tot= 4.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8030 YY= -86.0028 ZZ= -83.9422 XY= -0.9221 XZ= -4.8091 YZ= 4.1722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7797 YY= -6.4201 ZZ= -4.3595 XY= -0.9221 XZ= -4.8091 YZ= 4.1722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3199 YYY= 4.7264 ZZZ= -6.2208 XYY= 6.4707 XXY= -9.0488 XXZ= -6.7013 XZZ= -5.5420 YZZ= 1.5740 YYZ= 0.1624 XYZ= 8.3707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.1409 YYYY= -889.6609 ZZZZ= -491.7869 XXXY= 57.9971 XXXZ= -10.2510 YYYX= -19.2376 YYYZ= 8.1806 ZZZX= 11.2120 ZZZY= 6.7937 XXYY= -426.8161 XXZZ= -346.7706 YYZZ= -249.7787 XXYZ= -2.0295 YYXZ= -11.3503 ZZXY= -3.7070 N-N= 9.606760697794D+02 E-N=-3.529654742299D+03 KE= 6.829622273617D+02 B after Tr= -0.033377 0.033072 0.016707 Rot= 0.999966 -0.000072 -0.006426 0.005152 Ang= -0.94 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 H,9,B9,7,A8,6,D7,0 H,6,B10,1,A9,2,D8,0 C,5,B11,6,A10,1,D9,0 O,12,B12,5,A11,6,D10,0 C,4,B13,5,A12,6,D11,0 H,14,B14,4,A13,5,D12,0 H,14,B15,4,A14,5,D13,0 O,12,B16,5,A15,6,D14,0 H,5,B17,6,A16,1,D15,0 H,4,B18,5,A17,6,D16,0 H,3,B19,2,A18,1,D17,0 H,2,B20,3,A19,4,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.51298913 B2=1.33667101 B3=1.51016325 B4=1.53680226 B5=1.55233126 B6=1.52311833 B7=1.2102787 B8=1.35591582 B9=0.97626922 B10=1.10242162 B11=1.53133436 B12=1.36310211 B13=1.54568401 B14=1.09665988 B15=1.09295712 B16=1.20368625 B17=1.09731798 B18=1.0981655 B19=1.08992703 B20=1.08963939 B21=1.54544074 B22=1.09235945 B23=1.09109827 B24=1.096548 B25=1.09868202 A1=125.55220435 A2=124.68223865 A3=111.86150206 A4=109.00457363 A5=117.40242474 A6=124.79017245 A7=112.72777706 A8=105.72990739 A9=105.01192388 A10=115.64674419 A11=109.19906318 A12=101.04657065 A13=111.67893805 A14=113.7412139 A15=128.54658864 A16=108.00595758 A17=112.09221571 A18=119.34396051 A19=118.85197171 A20=110.1186328 A21=110.878785 A22=112.35298909 A23=109.10571303 A24=107.49064308 D1=-0.38419642 D2=-8.61599212 D3=-16.59471985 D4=175.10224772 D5=-157.46183757 D6=28.00682635 D7=176.66947265 D8=-71.43751269 D9=64.35971618 D10=-144.6315226 D11=155.00887742 D12=88.31888975 D13=-147.75145481 D14=36.27395864 D15=-177.65514598 D16=-88.72008195 D17=-179.63016617 D18=178.2096092 D19=113.30628815 D20=175.61814174 D21=-62.92835575 D22=56.82728377 D23=-131.40822671 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H12O4 isomer 3\ \0,1\C,-0.0067335635,0.0136710927,-0.0010914629\C,0.0138303074,-0.0051 50312,1.5116408263\C,1.111639218,0.0034815977,2.2741567066\C,2.5256831 848,0.0254243009,1.7444481032\C,2.5695182303,-0.1768073011,0.221640807 4\C,1.385673415,0.462717737,-0.5200252244\C,1.6136705593,0.4389309676, -2.0257944447\O,2.6982811237,0.3756437118,-2.5590759681\O,0.4695571184 ,0.6155168833,-2.7317190515\H,0.7381594204,0.6369124963,-3.670066864\H ,1.4470619218,1.5369291305,-0.2799528089\C,2.7001315369,-1.6956432584, 0.0765118416\O,3.1642554059,-2.2194478737,1.2462404936\C,3.358191973,- 1.1838524118,2.2278919975\H,4.4277164358,-0.9461945719,2.2758406342\H, 3.0375844267,-1.5805735069,3.194524521\O,2.4666720463,-2.3800215938,-0 .8857685435\H,3.4954820723,0.2396528595,-0.194602683\H,3.0232062472,0. 954806717,2.0521599557\H,1.008639512,-0.0181117269,3.3589911297\H,-0.9 616968786,-0.0509530539,1.9949242018\C,-0.5657633608,-1.3218186513,-0. 5417761356\H,-0.6585858565,-1.2929776227,-1.6298024946\H,0.0608918995, -2.1734081738,-0.2723435941\H,-1.5645548025,-1.489293378,-0.1213175932 \H,-0.7172458716,0.7918746126,-0.3120154502\\Version=ES64L-G16RevC.01\ State=1-A\HF=-689.187965\RMSD=5.954e-09\RMSF=5.574e-06\Dipole=-0.49671 5,1.3671448,1.0540715\Quadrupole=0.4890626,-5.7400233,5.2509608,1.9097 952,5.8846784,-1.7260519\PG=C01 [X(C10H12O4)]\\@ The archive entry for this job was punched. ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 1 hours 33 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 49.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:05:54 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" ----------------- C10H12O4 isomer 3 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0067335635,0.0136710927,-0.0010914629 C,0,0.0138303074,-0.005150312,1.5116408263 C,0,1.111639218,0.0034815977,2.2741567066 C,0,2.5256831848,0.0254243009,1.7444481032 C,0,2.5695182303,-0.1768073011,0.2216408074 C,0,1.385673415,0.462717737,-0.5200252244 C,0,1.6136705593,0.4389309676,-2.0257944447 O,0,2.6982811237,0.3756437118,-2.5590759681 O,0,0.4695571184,0.6155168833,-2.7317190515 H,0,0.7381594204,0.6369124963,-3.670066864 H,0,1.4470619218,1.5369291305,-0.2799528089 C,0,2.7001315369,-1.6956432584,0.0765118416 O,0,3.1642554059,-2.2194478737,1.2462404936 C,0,3.358191973,-1.1838524118,2.2278919975 H,0,4.4277164358,-0.9461945719,2.2758406342 H,0,3.0375844267,-1.5805735069,3.194524521 O,0,2.4666720463,-2.3800215938,-0.8857685435 H,0,3.4954820723,0.2396528595,-0.194602683 H,0,3.0232062472,0.954806717,2.0521599557 H,0,1.008639512,-0.0181117269,3.3589911297 H,0,-0.9616968786,-0.0509530539,1.9949242018 C,0,-0.5657633608,-1.3218186513,-0.5417761356 H,0,-0.6585858565,-1.2929776227,-1.6298024946 H,0,0.0608918995,-2.1734081738,-0.2723435941 H,0,-1.5645548025,-1.489293378,-0.1213175932 H,0,-0.7172458716,0.7918746126,-0.3120154502 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5523 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.5454 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3367 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5102 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5368 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.5457 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0982 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5364 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.5313 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5231 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.2103 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.3559 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9763 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3631 calculate D2E/DX2 analytically ! ! R21 R(12,17) 1.2037 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.44 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0967 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.093 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0924 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.0911 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.0965 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.0046 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 110.1186 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 107.4906 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 117.2247 calculate D2E/DX2 analytically ! ! A5 A(6,1,26) 106.2944 calculate D2E/DX2 analytically ! ! A6 A(22,1,26) 106.2092 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.5522 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 115.5822 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 118.852 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.6822 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 119.344 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 115.9698 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.8615 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 112.5349 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 109.7688 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 101.0466 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 112.0922 calculate D2E/DX2 analytically ! ! A18 A(14,4,19) 109.2966 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.6769 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 103.1123 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 110.4873 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 115.6467 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 108.006 calculate D2E/DX2 analytically ! ! A24 A(12,5,18) 105.5752 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.165 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 117.4024 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 105.0119 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.8172 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 104.9257 calculate D2E/DX2 analytically ! ! A30 A(7,6,11) 102.8365 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 124.7902 calculate D2E/DX2 analytically ! ! A32 A(6,7,9) 112.7278 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 122.2482 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 105.7299 calculate D2E/DX2 analytically ! ! A35 A(5,12,13) 109.1991 calculate D2E/DX2 analytically ! ! A36 A(5,12,17) 128.5466 calculate D2E/DX2 analytically ! ! A37 A(13,12,17) 122.2481 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 110.7619 calculate D2E/DX2 analytically ! ! A39 A(4,14,13) 106.0742 calculate D2E/DX2 analytically ! ! A40 A(4,14,15) 111.6789 calculate D2E/DX2 analytically ! ! A41 A(4,14,16) 113.7412 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 108.4812 calculate D2E/DX2 analytically ! ! A43 A(13,14,16) 107.5991 calculate D2E/DX2 analytically ! ! A44 A(15,14,16) 109.0306 calculate D2E/DX2 analytically ! ! A45 A(1,22,23) 110.8788 calculate D2E/DX2 analytically ! ! A46 A(1,22,24) 112.353 calculate D2E/DX2 analytically ! ! A47 A(1,22,25) 109.1057 calculate D2E/DX2 analytically ! ! A48 A(23,22,24) 108.383 calculate D2E/DX2 analytically ! ! A49 A(23,22,25) 107.9719 calculate D2E/DX2 analytically ! ! A50 A(24,22,25) 108.0137 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -16.5947 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 164.7708 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 113.3063 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) -65.3282 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) -131.4082 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,21) 49.9573 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 42.931 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 175.1022 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -71.4375 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,5) -82.9647 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) 49.2066 calculate D2E/DX2 analytically ! ! D12 D(22,1,6,11) 162.6668 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) 158.5165 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) -69.3122 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,11) 44.148 calculate D2E/DX2 analytically ! ! D16 D(2,1,22,23) 175.6181 calculate D2E/DX2 analytically ! ! D17 D(2,1,22,24) -62.9284 calculate D2E/DX2 analytically ! ! D18 D(2,1,22,25) 56.8273 calculate D2E/DX2 analytically ! ! D19 D(6,1,22,23) -59.0387 calculate D2E/DX2 analytically ! ! D20 D(6,1,22,24) 62.4148 calculate D2E/DX2 analytically ! ! D21 D(6,1,22,25) -177.8296 calculate D2E/DX2 analytically ! ! D22 D(26,1,22,23) 59.5258 calculate D2E/DX2 analytically ! ! D23 D(26,1,22,24) -179.0207 calculate D2E/DX2 analytically ! ! D24 D(26,1,22,25) -59.2651 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.3842 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,20) -179.6302 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,4) 178.2096 calculate D2E/DX2 analytically ! ! D28 D(21,2,3,20) -1.0364 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -8.616 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -121.5702 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,19) 116.471 calculate D2E/DX2 analytically ! ! D32 D(20,3,4,5) 170.6529 calculate D2E/DX2 analytically ! ! D33 D(20,3,4,14) 57.6987 calculate D2E/DX2 analytically ! ! D34 D(20,3,4,19) -64.2601 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 35.0708 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) -90.9015 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,18) 156.6819 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,6) 155.0089 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,12) 29.0366 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,18) -83.38 calculate D2E/DX2 analytically ! ! D41 D(19,4,5,6) -88.7201 calculate D2E/DX2 analytically ! ! D42 D(19,4,5,12) 145.3076 calculate D2E/DX2 analytically ! ! D43 D(19,4,5,18) 32.891 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,13) 89.7704 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,15) -152.2248 calculate D2E/DX2 analytically ! ! D46 D(3,4,14,16) -28.2951 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,13) -29.6859 calculate D2E/DX2 analytically ! ! D48 D(5,4,14,15) 88.3189 calculate D2E/DX2 analytically ! ! D49 D(5,4,14,16) -147.7515 calculate D2E/DX2 analytically ! ! D50 D(19,4,14,13) -148.0037 calculate D2E/DX2 analytically ! ! D51 D(19,4,14,15) -29.9989 calculate D2E/DX2 analytically ! ! D52 D(19,4,14,16) 93.9308 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -54.6732 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) 170.0704 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,11) 59.7461 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,1) 64.3597 calculate D2E/DX2 analytically ! ! D57 D(12,5,6,7) -70.8967 calculate D2E/DX2 analytically ! ! D58 D(12,5,6,11) 178.779 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,1) -177.6551 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,7) 47.0885 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,11) -63.2358 calculate D2E/DX2 analytically ! ! D62 D(4,5,12,13) -19.9351 calculate D2E/DX2 analytically ! ! D63 D(4,5,12,17) 160.9704 calculate D2E/DX2 analytically ! ! D64 D(6,5,12,13) -144.6315 calculate D2E/DX2 analytically ! ! D65 D(6,5,12,17) 36.274 calculate D2E/DX2 analytically ! ! D66 D(18,5,12,13) 96.0411 calculate D2E/DX2 analytically ! ! D67 D(18,5,12,17) -83.0534 calculate D2E/DX2 analytically ! ! D68 D(1,6,7,8) -157.4618 calculate D2E/DX2 analytically ! ! D69 D(1,6,7,9) 28.0068 calculate D2E/DX2 analytically ! ! D70 D(5,6,7,8) -23.7995 calculate D2E/DX2 analytically ! ! D71 D(5,6,7,9) 161.6692 calculate D2E/DX2 analytically ! ! D72 D(11,6,7,8) 87.8701 calculate D2E/DX2 analytically ! ! D73 D(11,6,7,9) -86.6612 calculate D2E/DX2 analytically ! ! D74 D(6,7,9,10) 176.6695 calculate D2E/DX2 analytically ! ! D75 D(8,7,9,10) 1.9793 calculate D2E/DX2 analytically ! ! D76 D(5,12,13,14) 0.8108 calculate D2E/DX2 analytically ! ! D77 D(17,12,13,14) 179.9735 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,4) 18.798 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,15) -101.311 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,16) 140.8684 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006734 0.013671 -0.001091 2 6 0 0.013830 -0.005150 1.511641 3 6 0 1.111639 0.003482 2.274157 4 6 0 2.525683 0.025424 1.744448 5 6 0 2.569518 -0.176807 0.221641 6 6 0 1.385673 0.462718 -0.520025 7 6 0 1.613671 0.438931 -2.025794 8 8 0 2.698281 0.375644 -2.559076 9 8 0 0.469557 0.615517 -2.731719 10 1 0 0.738159 0.636912 -3.670067 11 1 0 1.447062 1.536929 -0.279953 12 6 0 2.700132 -1.695643 0.076512 13 8 0 3.164255 -2.219448 1.246240 14 6 0 3.358192 -1.183852 2.227892 15 1 0 4.427716 -0.946195 2.275841 16 1 0 3.037584 -1.580574 3.194525 17 8 0 2.466672 -2.380022 -0.885769 18 1 0 3.495482 0.239653 -0.194603 19 1 0 3.023206 0.954807 2.052160 20 1 0 1.008640 -0.018112 3.358991 21 1 0 -0.961697 -0.050953 1.994924 22 6 0 -0.565763 -1.321819 -0.541776 23 1 0 -0.658586 -1.292978 -1.629802 24 1 0 0.060892 -2.173408 -0.272344 25 1 0 -1.564555 -1.489293 -0.121318 26 1 0 -0.717246 0.791875 -0.312015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512989 0.000000 3 C 2.535274 1.336671 0.000000 4 C 3.075741 2.522804 1.510163 0.000000 5 C 2.592868 2.867945 2.524032 1.536802 0.000000 6 C 1.552331 2.495700 2.844898 2.572681 1.536408 7 C 2.627923 3.907703 4.351004 3.900959 2.518679 8 O 3.740510 4.891014 5.100596 4.321199 2.837987 9 O 2.836441 4.312658 5.083862 4.961042 3.709440 10 H 3.795349 5.271337 5.989534 5.734643 4.377374 11 H 2.124053 2.764411 2.997907 2.747047 2.109122 12 C 3.202327 3.483328 3.199996 2.403023 1.531334 13 O 4.074043 3.859887 3.195506 2.386511 2.361334 14 C 4.210125 3.617611 2.541437 1.545684 2.379326 15 H 5.076427 4.577331 3.449385 2.200943 2.874821 16 H 4.692702 3.802255 2.658114 2.223509 3.320796 17 O 3.553893 4.171812 4.183578 3.564785 2.468013 18 H 3.514830 3.884983 3.439950 2.178605 1.097318 19 H 3.779168 3.204688 2.146716 1.098165 2.199360 20 H 3.510292 2.098217 1.089927 2.215867 3.507776 21 H 2.213642 1.089639 2.092763 3.497198 3.953461 22 C 1.545441 2.507203 3.535474 4.074178 3.424010 23 H 2.187451 3.461114 4.478326 4.823206 3.885143 24 H 2.204873 2.808230 3.511066 3.870079 3.244016 25 H 2.167986 2.713030 3.889562 4.743996 4.350954 26 H 1.098682 2.120246 3.264149 3.915747 3.467845 6 7 8 9 10 6 C 0.000000 7 C 1.523118 0.000000 8 O 2.426571 1.210279 0.000000 9 O 2.398793 1.355916 2.248234 0.000000 10 H 3.220618 1.873325 2.268180 0.976269 0.000000 11 H 1.102422 2.069135 2.847549 2.795653 3.578470 12 C 2.596571 3.186926 3.352097 4.266507 4.829804 13 O 3.671112 4.491938 4.629478 5.578762 6.181813 14 C 3.762057 4.875513 5.077654 6.014955 6.705645 15 H 4.365309 5.323673 5.302322 6.571272 7.174460 16 H 4.549915 5.775609 6.086529 6.821872 7.571474 17 O 3.063249 3.158127 3.232227 4.045893 4.454432 18 H 2.146381 2.633285 2.498951 3.966668 4.454155 19 H 3.088657 4.345415 4.658809 5.433391 6.169795 20 H 3.926846 5.437910 6.167127 6.147263 7.064692 21 H 3.478358 4.799863 5.858015 4.983355 5.954393 22 C 2.644456 3.170565 4.195815 3.101775 3.914466 23 H 2.914287 2.884348 3.862176 2.475738 3.136567 24 H 2.960668 3.508565 4.322341 3.740807 4.461067 25 H 3.559938 4.176865 5.252849 3.921994 4.734645 26 H 2.138664 2.914580 4.109544 2.700846 3.663158 11 12 13 14 15 11 H 0.000000 12 C 3.485222 0.000000 13 O 4.403225 1.363102 0.000000 14 C 4.164656 2.307252 1.440038 0.000000 15 H 4.645674 2.895388 2.068232 1.096660 0.000000 16 H 4.931590 3.138331 2.054268 1.092957 1.782942 17 O 4.092569 1.203686 2.248971 3.452609 3.987145 18 H 2.426157 2.109848 2.869306 2.813129 2.894544 19 H 2.874343 3.321513 3.278001 2.171856 2.374129 20 H 3.981492 4.055851 3.735810 2.856350 3.704678 21 H 3.674038 4.449078 4.720845 4.472044 5.470480 22 C 3.506060 3.344861 4.232704 4.804948 5.745859 23 H 3.776800 3.788751 4.872790 5.570298 6.422210 24 H 3.960824 2.704726 3.455298 4.254713 5.202735 25 H 4.272356 4.274256 4.976443 5.463105 6.476777 26 H 2.289184 4.244663 5.153860 5.192670 6.015690 16 17 18 19 20 16 H 0.000000 17 O 4.196886 0.000000 18 H 3.874155 2.898078 0.000000 19 H 2.780891 4.479089 2.404669 0.000000 20 H 2.566116 5.071732 4.344981 2.590918 0.000000 21 H 4.446688 5.047441 4.974427 4.110265 2.396661 22 C 5.197212 3.230138 4.364910 4.979180 4.403905 23 H 6.084284 3.391532 4.654571 5.671417 5.412299 24 H 4.607746 2.491336 4.198252 4.895340 4.327831 25 H 5.672991 4.198639 5.347766 5.634286 4.571461 26 H 5.658894 4.530723 4.250390 4.427963 4.136550 21 22 23 24 25 21 H 0.000000 22 C 2.864736 0.000000 23 H 3.843585 1.092359 0.000000 24 H 3.269711 1.091098 1.770735 0.000000 25 H 2.628829 1.096548 1.770550 1.770000 0.000000 26 H 2.468215 2.131534 2.467106 3.065938 2.440907 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 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 -0.734199 1.573716 0.119688 2 6 0 0.617070 2.221075 -0.090395 3 6 0 1.693646 1.622059 -0.608907 4 6 0 1.739690 0.183773 -1.066953 5 6 0 0.466370 -0.582503 -0.675497 6 6 0 -0.808582 0.273418 -0.724956 7 6 0 -2.049949 -0.594919 -0.567191 8 8 0 -2.104088 -1.775882 -0.826362 9 8 0 -3.146419 0.118515 -0.210436 10 1 0 -3.883732 -0.521104 -0.191509 11 1 0 -0.880388 0.615739 -1.770420 12 6 0 0.819901 -1.166423 0.695283 13 8 0 2.175358 -1.186026 0.838114 14 6 0 2.819489 -0.639004 -0.327893 15 1 0 3.188051 -1.468805 -0.942917 16 1 0 3.669867 -0.043175 0.013281 17 8 0 0.078033 -1.576731 1.549765 18 1 0 0.320302 -1.447077 -1.335257 19 1 0 1.929766 0.144088 -2.147815 20 1 0 2.621622 2.184850 -0.709245 21 1 0 0.698321 3.257286 0.236682 22 6 0 -1.037054 1.453759 1.630409 23 1 0 -2.042067 1.059006 1.795844 24 1 0 -0.324591 0.808343 2.146482 25 1 0 -0.985202 2.449366 2.087021 26 1 0 -1.493302 2.252776 -0.292310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528992 0.6480699 0.5342072 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 960.6760697794 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 234 RedAO= T EigKep= 1.37D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556232/Gau-28807.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -689.187965045 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 234 NOA= 52 NOB= 52 NVA= 182 NVB= 182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=390758399. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 9.64D+01 4.24D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 2.12D+01 1.22D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 1.78D-01 5.77D-02. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 6.83D-04 3.48D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 1.07D-06 9.92D-05. 55 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 8.99D-10 2.83D-06. 5 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 7.03D-13 7.00D-08. 3 vectors produced by pass 7 Test12= 1.17D-14 1.23D-09 XBig12= 5.64D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 453 with 81 vectors. Isotropic polarizability for W= 0.000000 104.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20138 -19.19047 -19.14103 -19.13262 -10.32501 Alpha occ. eigenvalues -- -10.31213 -10.25617 -10.22151 -10.21862 -10.21583 Alpha occ. eigenvalues -- -10.20848 -10.19889 -10.19802 -10.17188 -1.10931 Alpha occ. eigenvalues -- -1.10019 -1.02101 -1.01728 -0.86490 -0.79700 Alpha occ. eigenvalues -- -0.77729 -0.72722 -0.70535 -0.64921 -0.61940 Alpha occ. eigenvalues -- -0.60660 -0.55358 -0.54518 -0.51339 -0.49805 Alpha occ. eigenvalues -- -0.49205 -0.48198 -0.47951 -0.45380 -0.44761 Alpha occ. eigenvalues -- -0.43644 -0.42364 -0.41698 -0.40589 -0.39841 Alpha occ. eigenvalues -- -0.39413 -0.37306 -0.36987 -0.36310 -0.34872 Alpha occ. eigenvalues -- -0.33560 -0.32222 -0.31760 -0.29448 -0.27839 Alpha occ. eigenvalues -- -0.26335 -0.25925 Alpha virt. eigenvalues -- 0.00328 0.00494 0.01643 0.06828 0.08003 Alpha virt. eigenvalues -- 0.10486 0.10813 0.11893 0.13293 0.13863 Alpha virt. eigenvalues -- 0.15683 0.15908 0.16829 0.17452 0.18144 Alpha virt. eigenvalues -- 0.18636 0.19504 0.20458 0.21730 0.22869 Alpha virt. eigenvalues -- 0.23900 0.25003 0.26834 0.28321 0.32999 Alpha virt. eigenvalues -- 0.34591 0.35575 0.37339 0.39407 0.44994 Alpha virt. eigenvalues -- 0.47138 0.49654 0.50950 0.52901 0.53476 Alpha virt. eigenvalues -- 0.55742 0.56388 0.58103 0.59150 0.60160 Alpha virt. eigenvalues -- 0.60891 0.61533 0.62637 0.64519 0.65680 Alpha virt. eigenvalues -- 0.66370 0.67714 0.70196 0.70302 0.71934 Alpha virt. eigenvalues -- 0.73586 0.75180 0.75744 0.76633 0.77788 Alpha virt. eigenvalues -- 0.80612 0.81792 0.82157 0.83118 0.84547 Alpha virt. eigenvalues -- 0.85366 0.86837 0.87506 0.88483 0.89323 Alpha virt. eigenvalues -- 0.90421 0.90947 0.91190 0.92891 0.93965 Alpha virt. eigenvalues -- 0.95390 0.95504 0.97144 0.99114 1.00914 Alpha virt. eigenvalues -- 1.04383 1.05312 1.08021 1.08433 1.10139 Alpha virt. eigenvalues -- 1.10623 1.13660 1.15584 1.18641 1.19895 Alpha virt. eigenvalues -- 1.20990 1.24504 1.27667 1.32288 1.33535 Alpha virt. eigenvalues -- 1.37342 1.40139 1.40500 1.43239 1.45833 Alpha virt. eigenvalues -- 1.51010 1.56998 1.57292 1.60365 1.60998 Alpha virt. eigenvalues -- 1.65205 1.65474 1.67653 1.69538 1.71698 Alpha virt. eigenvalues -- 1.71962 1.73448 1.75393 1.77019 1.78165 Alpha virt. eigenvalues -- 1.79576 1.80559 1.82145 1.82675 1.85191 Alpha virt. eigenvalues -- 1.88776 1.89008 1.89644 1.90622 1.92074 Alpha virt. eigenvalues -- 1.92501 1.95486 1.97532 1.99770 2.00444 Alpha virt. eigenvalues -- 2.01756 2.03792 2.05434 2.07063 2.09780 Alpha virt. eigenvalues -- 2.12354 2.14774 2.16323 2.17450 2.20304 Alpha virt. eigenvalues -- 2.22838 2.25515 2.26138 2.30058 2.33048 Alpha virt. eigenvalues -- 2.35326 2.37515 2.38623 2.43239 2.45314 Alpha virt. eigenvalues -- 2.46165 2.48648 2.51813 2.56957 2.58321 Alpha virt. eigenvalues -- 2.59941 2.61743 2.64004 2.65781 2.67159 Alpha virt. eigenvalues -- 2.68776 2.72158 2.75409 2.75518 2.80124 Alpha virt. eigenvalues -- 2.86533 2.89687 2.95218 2.99980 3.05300 Alpha virt. eigenvalues -- 3.07041 3.12895 3.17282 3.87579 3.99309 Alpha virt. eigenvalues -- 4.10035 4.15566 4.23040 4.27827 4.29238 Alpha virt. eigenvalues -- 4.37515 4.43984 4.46882 4.53161 4.59308 Alpha virt. eigenvalues -- 4.69789 4.76083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972925 0.369021 -0.030587 -0.027095 -0.030430 0.321051 2 C 0.369021 4.894206 0.682136 -0.033638 -0.012579 -0.030607 3 C -0.030587 0.682136 4.915354 0.357842 -0.042989 -0.017628 4 C -0.027095 -0.033638 0.357842 5.126417 0.328119 -0.031761 5 C -0.030430 -0.012579 -0.042989 0.328119 5.368511 0.325293 6 C 0.321051 -0.030607 -0.017628 -0.031761 0.325293 5.270990 7 C -0.022885 0.002814 0.000305 0.004658 -0.038389 0.307956 8 O 0.002593 -0.000055 -0.000012 0.000421 0.002215 -0.084183 9 O 0.003530 0.000119 -0.000004 -0.000028 0.002369 -0.093215 10 H -0.000455 0.000008 0.000000 0.000002 -0.000276 0.011458 11 H -0.034748 -0.001360 0.000428 -0.003118 -0.040339 0.360616 12 C -0.004351 0.000045 0.000730 -0.054574 0.298744 -0.029809 13 O 0.000037 -0.000280 0.001119 -0.030360 -0.113498 0.002483 14 C 0.000321 0.001509 -0.039806 0.332514 -0.053576 0.004913 15 H 0.000002 -0.000146 0.004985 -0.029071 -0.004059 -0.000248 16 H -0.000002 0.000825 -0.006265 -0.034727 0.004118 -0.000033 17 O -0.001949 -0.000142 -0.000021 0.001781 -0.082806 0.003307 18 H 0.004454 -0.000080 0.004610 -0.033534 0.347141 -0.030864 19 H 0.000717 -0.000423 -0.036072 0.358237 -0.028585 -0.001192 20 H 0.005563 -0.033260 0.358209 -0.055418 0.004582 0.000017 21 H -0.050848 0.358466 -0.037587 0.006199 -0.000142 0.004695 22 C 0.367316 -0.048780 -0.003012 0.001386 -0.007315 -0.038442 23 H -0.026479 0.004545 0.000027 -0.000057 0.000062 -0.006218 24 H -0.032029 -0.003065 0.001953 -0.000365 0.002336 -0.005216 25 H -0.032135 -0.003506 0.000008 -0.000008 -0.000129 0.005373 26 H 0.370590 -0.042699 0.002829 0.000005 0.006209 -0.038354 7 8 9 10 11 12 1 C -0.022885 0.002593 0.003530 -0.000455 -0.034748 -0.004351 2 C 0.002814 -0.000055 0.000119 0.000008 -0.001360 0.000045 3 C 0.000305 -0.000012 -0.000004 0.000000 0.000428 0.000730 4 C 0.004658 0.000421 -0.000028 0.000002 -0.003118 -0.054574 5 C -0.038389 0.002215 0.002369 -0.000276 -0.040339 0.298744 6 C 0.307956 -0.084183 -0.093215 0.011458 0.360616 -0.029809 7 C 4.334600 0.556197 0.277343 -0.006550 -0.032966 -0.002809 8 O 0.556197 8.054956 -0.085052 0.011325 -0.000575 -0.000111 9 O 0.277343 -0.085052 8.248232 0.216076 0.000564 0.000028 10 H -0.006550 0.011325 0.216076 0.356452 -0.000423 -0.000009 11 H -0.032966 -0.000575 0.000564 -0.000423 0.574349 0.003935 12 C -0.002809 -0.000111 0.000028 -0.000009 0.003935 4.349705 13 O 0.000105 -0.000004 -0.000000 0.000000 -0.000078 0.262146 14 C -0.000142 -0.000001 0.000000 -0.000000 0.000070 -0.048369 15 H 0.000001 -0.000001 -0.000000 0.000000 -0.000012 -0.000081 16 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.002616 17 O 0.009145 -0.002083 -0.000088 0.000004 -0.000007 0.578191 18 H -0.004421 0.013209 0.000247 -0.000024 -0.003570 -0.026837 19 H -0.000135 0.000008 0.000000 -0.000000 0.001070 0.004821 20 H 0.000006 -0.000000 0.000000 0.000000 -0.000083 -0.000033 21 H -0.000078 0.000000 -0.000001 -0.000000 -0.000047 0.000004 22 C -0.001253 -0.000028 -0.007601 0.000116 0.004808 0.001730 23 H 0.002464 -0.000068 0.008923 0.000136 -0.000010 -0.000023 24 H -0.000385 -0.000007 0.000134 -0.000007 -0.000029 0.004979 25 H -0.000011 -0.000001 0.000120 0.000000 -0.000153 -0.000016 26 H -0.005416 -0.000018 0.004230 -0.000065 -0.006749 0.000042 13 14 15 16 17 18 1 C 0.000037 0.000321 0.000002 -0.000002 -0.001949 0.004454 2 C -0.000280 0.001509 -0.000146 0.000825 -0.000142 -0.000080 3 C 0.001119 -0.039806 0.004985 -0.006265 -0.000021 0.004610 4 C -0.030360 0.332514 -0.029071 -0.034727 0.001781 -0.033534 5 C -0.113498 -0.053576 -0.004059 0.004118 -0.082806 0.347141 6 C 0.002483 0.004913 -0.000248 -0.000033 0.003307 -0.030864 7 C 0.000105 -0.000142 0.000001 0.000002 0.009145 -0.004421 8 O -0.000004 -0.000001 -0.000001 0.000000 -0.002083 0.013209 9 O -0.000000 0.000000 -0.000000 -0.000000 -0.000088 0.000247 10 H 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000024 11 H -0.000078 0.000070 -0.000012 -0.000000 -0.000007 -0.003570 12 C 0.262146 -0.048369 -0.000081 0.002616 0.578191 -0.026837 13 O 8.232628 0.231736 -0.037458 -0.032736 -0.067586 0.000485 14 C 0.231736 4.914045 0.355412 0.376447 0.003474 0.001919 15 H -0.037458 0.355412 0.600725 -0.044514 -0.000035 0.002424 16 H -0.032736 0.376447 -0.044514 0.564580 -0.000059 -0.000193 17 O -0.067586 0.003474 -0.000035 -0.000059 8.022028 -0.000174 18 H 0.000485 0.001919 0.002424 -0.000193 -0.000174 0.537179 19 H 0.002304 -0.038011 -0.002909 0.002186 -0.000059 -0.005568 20 H -0.000025 -0.004389 -0.000016 0.003753 0.000001 -0.000119 21 H 0.000001 -0.000080 0.000003 -0.000026 -0.000000 0.000012 22 C 0.000001 0.000088 -0.000002 -0.000003 -0.002129 -0.000077 23 H 0.000001 -0.000002 0.000000 0.000000 0.000038 -0.000000 24 H -0.000523 0.000016 0.000000 0.000003 0.005915 0.000006 25 H 0.000000 -0.000001 -0.000000 0.000000 0.000197 0.000004 26 H -0.000001 -0.000007 0.000000 -0.000000 -0.000018 -0.000141 19 20 21 22 23 24 1 C 0.000717 0.005563 -0.050848 0.367316 -0.026479 -0.032029 2 C -0.000423 -0.033260 0.358466 -0.048780 0.004545 -0.003065 3 C -0.036072 0.358209 -0.037587 -0.003012 0.000027 0.001953 4 C 0.358237 -0.055418 0.006199 0.001386 -0.000057 -0.000365 5 C -0.028585 0.004582 -0.000142 -0.007315 0.000062 0.002336 6 C -0.001192 0.000017 0.004695 -0.038442 -0.006218 -0.005216 7 C -0.000135 0.000006 -0.000078 -0.001253 0.002464 -0.000385 8 O 0.000008 -0.000000 0.000000 -0.000028 -0.000068 -0.000007 9 O 0.000000 0.000000 -0.000001 -0.007601 0.008923 0.000134 10 H -0.000000 0.000000 -0.000000 0.000116 0.000136 -0.000007 11 H 0.001070 -0.000083 -0.000047 0.004808 -0.000010 -0.000029 12 C 0.004821 -0.000033 0.000004 0.001730 -0.000023 0.004979 13 O 0.002304 -0.000025 0.000001 0.000001 0.000001 -0.000523 14 C -0.038011 -0.004389 -0.000080 0.000088 -0.000002 0.000016 15 H -0.002909 -0.000016 0.000003 -0.000002 0.000000 0.000000 16 H 0.002186 0.003753 -0.000026 -0.000003 0.000000 0.000003 17 O -0.000059 0.000001 -0.000000 -0.002129 0.000038 0.005915 18 H -0.005568 -0.000119 0.000012 -0.000077 -0.000000 0.000006 19 H 0.590807 -0.000087 -0.000182 -0.000035 0.000001 0.000007 20 H -0.000087 0.600303 -0.009022 -0.000156 0.000004 -0.000039 21 H -0.000182 -0.009022 0.597451 0.000130 -0.000148 -0.000315 22 C -0.000035 -0.000156 0.000130 5.134251 0.366815 0.371940 23 H 0.000001 0.000004 -0.000148 0.366815 0.540342 -0.025915 24 H 0.000007 -0.000039 -0.000315 0.371940 -0.025915 0.526492 25 H -0.000000 -0.000007 0.003529 0.360658 -0.028341 -0.028191 26 H 0.000061 -0.000154 -0.004379 -0.043651 -0.003186 0.005285 25 26 1 C -0.032135 0.370590 2 C -0.003506 -0.042699 3 C 0.000008 0.002829 4 C -0.000008 0.000005 5 C -0.000129 0.006209 6 C 0.005373 -0.038354 7 C -0.000011 -0.005416 8 O -0.000001 -0.000018 9 O 0.000120 0.004230 10 H 0.000000 -0.000065 11 H -0.000153 -0.006749 12 C -0.000016 0.000042 13 O 0.000000 -0.000001 14 C -0.000001 -0.000007 15 H -0.000000 0.000000 16 H 0.000000 -0.000000 17 O 0.000197 -0.000018 18 H 0.000004 -0.000141 19 H -0.000000 0.000061 20 H -0.000007 -0.000154 21 H 0.003529 -0.004379 22 C 0.360658 -0.043651 23 H -0.028341 -0.003186 24 H -0.028191 0.005285 25 H 0.590806 -0.004623 26 H -0.004623 0.609816 Mulliken charges: 1 1 C -0.124126 2 C -0.103072 3 C -0.116555 4 C -0.183826 5 C -0.234586 6 C -0.210383 7 C 0.619845 8 O -0.468724 9 O -0.575925 10 H 0.412230 11 H 0.178428 12 C 0.659305 13 O -0.450496 14 C -0.038082 15 H 0.155000 16 H 0.164027 17 O -0.466923 18 H 0.193913 19 H 0.153039 20 H 0.130369 21 H 0.132364 22 C -0.456756 23 H 0.167089 24 H 0.177022 25 H 0.136426 26 H 0.150395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026269 2 C 0.029292 3 C 0.013814 4 C -0.030787 5 C -0.040674 6 C -0.031955 7 C 0.619845 8 O -0.468724 9 O -0.163695 12 C 0.659305 13 O -0.450496 14 C 0.280946 17 O -0.466923 22 C 0.023782 APT charges: 1 1 C 0.109342 2 C 0.028352 3 C -0.035632 4 C 0.073283 5 C -0.051706 6 C 0.018702 7 C 1.056515 8 O -0.701774 9 O -0.670480 10 H 0.281271 11 H -0.033350 12 C 1.034781 13 O -0.738444 14 C 0.472445 15 H -0.066874 16 H -0.024679 17 O -0.698132 18 H 0.020751 19 H -0.045105 20 H -0.009362 21 H -0.010770 22 C 0.045421 23 H 0.000729 24 H 0.015464 25 H -0.026448 26 H -0.044304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065038 2 C 0.017582 3 C -0.044994 4 C 0.028178 5 C -0.030954 6 C -0.014647 7 C 1.056515 8 O -0.701774 9 O -0.389209 12 C 1.034781 13 O -0.738444 14 C 0.380892 17 O -0.698132 22 C 0.035166 Electronic spatial extent (au): = 2350.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9126 Y= 3.1999 Z= -3.1265 Tot= 4.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8030 YY= -86.0028 ZZ= -83.9422 XY= -0.9222 XZ= -4.8091 YZ= 4.1722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7797 YY= -6.4201 ZZ= -4.3595 XY= -0.9222 XZ= -4.8091 YZ= 4.1722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3200 YYY= 4.7264 ZZZ= -6.2208 XYY= 6.4707 XXY= -9.0489 XXZ= -6.7013 XZZ= -5.5420 YZZ= 1.5740 YYZ= 0.1625 XYZ= 8.3708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.1408 YYYY= -889.6609 ZZZZ= -491.7869 XXXY= 57.9970 XXXZ= -10.2510 YYYX= -19.2377 YYYZ= 8.1806 ZZZX= 11.2121 ZZZY= 6.7937 XXYY= -426.8162 XXZZ= -346.7706 YYZZ= -249.7787 XXYZ= -2.0295 YYXZ= -11.3503 ZZXY= -3.7070 N-N= 9.606760697794D+02 E-N=-3.529654741052D+03 KE= 6.829622270933D+02 Exact polarizability: 125.027 -1.097 103.185 -13.051 5.916 85.807 Approx polarizability: 178.703 -5.704 156.886 -24.299 8.255 134.990 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5609 -3.1664 -0.0004 0.0006 0.0010 5.0451 Low frequencies --- 42.7346 82.8704 103.6461 Diagonal vibrational polarizability: 31.8243258 14.5965847 39.2605488 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 42.7229 82.8653 103.6460 Red. masses -- 6.8740 4.7222 7.2253 Frc consts -- 0.0074 0.0191 0.0457 IR Inten -- 2.4319 1.2112 0.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 -0.01 0.04 -0.02 0.00 0.09 -0.09 2 6 -0.01 0.05 -0.15 0.05 -0.04 0.11 0.03 0.07 0.00 3 6 -0.01 0.03 -0.11 0.05 -0.05 0.12 0.07 0.06 0.10 4 6 0.03 -0.02 0.03 -0.01 -0.01 -0.01 0.07 0.08 0.04 5 6 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.02 0.09 -0.11 6 6 0.01 0.00 -0.01 -0.01 0.02 -0.00 0.00 0.06 -0.06 7 6 0.02 -0.02 -0.01 0.02 -0.03 -0.02 0.09 -0.03 0.12 8 8 -0.01 0.04 -0.32 0.05 0.00 -0.18 0.19 -0.08 0.31 9 8 0.08 -0.13 0.37 0.01 -0.14 0.15 0.04 -0.10 0.10 10 1 0.09 -0.15 0.33 0.04 -0.18 0.12 0.11 -0.18 0.26 11 1 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.11 0.02 -0.07 12 6 -0.07 -0.01 -0.00 0.02 0.07 0.02 -0.10 -0.05 -0.14 13 8 -0.09 0.05 0.12 0.02 -0.08 -0.08 -0.11 -0.16 -0.06 14 6 -0.01 0.05 0.16 -0.02 -0.13 -0.13 -0.01 -0.01 0.06 15 1 0.09 0.05 0.22 -0.16 -0.15 -0.18 0.05 0.06 0.00 16 1 -0.07 0.10 0.22 0.07 -0.22 -0.19 -0.04 -0.05 0.22 17 8 -0.13 -0.06 -0.08 0.03 0.21 0.11 -0.19 -0.06 -0.22 18 1 0.00 0.01 -0.02 -0.02 0.00 0.04 0.05 0.15 -0.19 19 1 0.10 -0.10 0.04 -0.07 0.07 -0.03 0.15 0.14 0.06 20 1 -0.02 0.04 -0.18 0.09 -0.09 0.23 0.09 0.04 0.21 21 1 -0.04 0.08 -0.25 0.09 -0.08 0.20 0.01 0.06 0.02 22 6 0.17 0.04 -0.00 -0.19 0.13 -0.05 -0.07 0.12 -0.10 23 1 0.23 -0.05 0.11 -0.27 0.30 -0.15 -0.13 0.26 -0.14 24 1 0.28 0.13 -0.04 -0.35 0.02 0.03 -0.17 0.02 -0.09 25 1 0.13 0.06 -0.05 -0.07 0.13 -0.08 0.06 0.11 -0.09 26 1 -0.04 -0.02 0.02 0.08 0.08 -0.13 0.04 0.10 -0.14 4 5 6 A A A Frequencies -- 139.1619 163.3603 189.4527 Red. masses -- 4.3882 4.6344 3.9820 Frc consts -- 0.0501 0.0729 0.0842 IR Inten -- 2.5444 1.0845 1.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.09 0.05 -0.05 0.01 0.04 0.10 0.08 2 6 0.04 -0.04 0.05 0.10 -0.12 0.13 0.06 0.03 -0.02 3 6 0.02 -0.02 -0.02 0.06 -0.08 -0.01 0.00 -0.02 -0.09 4 6 0.00 -0.01 -0.05 0.02 -0.05 -0.10 -0.07 -0.04 -0.03 5 6 -0.02 0.02 -0.08 0.01 -0.03 -0.09 -0.07 0.03 0.07 6 6 -0.00 0.02 -0.02 0.01 -0.02 -0.04 -0.03 0.09 0.09 7 6 0.04 -0.03 -0.02 0.00 0.00 0.02 0.02 0.01 -0.01 8 8 0.11 -0.05 0.04 -0.04 -0.00 0.05 0.20 0.01 -0.05 9 8 -0.01 -0.08 -0.07 0.04 0.03 0.08 -0.10 -0.14 -0.12 10 1 0.03 -0.12 -0.05 0.02 0.04 0.13 -0.03 -0.23 -0.21 11 1 -0.05 0.11 0.01 -0.03 0.00 -0.03 -0.01 0.11 0.10 12 6 -0.09 0.11 -0.03 -0.01 0.05 -0.04 -0.03 -0.02 0.04 13 8 -0.09 0.05 0.01 -0.02 0.34 0.13 -0.03 0.06 0.03 14 6 -0.05 -0.06 -0.02 -0.02 -0.01 -0.03 -0.07 -0.05 -0.05 15 1 -0.13 -0.12 0.01 -0.18 -0.19 0.12 -0.18 -0.12 -0.03 16 1 -0.00 -0.11 -0.06 0.08 -0.05 -0.22 -0.01 -0.09 -0.15 17 8 -0.15 0.27 -0.01 -0.03 -0.06 -0.12 0.01 -0.16 0.02 18 1 -0.02 0.01 -0.05 -0.02 -0.05 -0.06 -0.16 0.04 0.08 19 1 0.03 -0.00 -0.05 0.04 -0.04 -0.09 -0.13 -0.09 -0.04 20 1 0.01 -0.01 -0.04 0.08 -0.10 0.05 0.01 -0.04 -0.19 21 1 0.06 -0.05 0.08 0.16 -0.17 0.27 0.12 0.04 -0.06 22 6 0.16 -0.15 0.12 -0.12 -0.06 -0.03 0.07 0.14 0.09 23 1 0.31 -0.49 0.17 -0.25 0.22 -0.16 -0.05 0.45 0.10 24 1 0.41 0.12 0.10 -0.36 -0.30 0.00 -0.12 -0.11 0.03 25 1 -0.16 -0.12 0.09 0.12 -0.10 0.04 0.40 0.11 0.13 26 1 0.01 -0.02 0.20 0.14 0.03 -0.04 0.06 0.13 0.09 7 8 9 A A A Frequencies -- 218.2556 247.6391 271.1325 Red. masses -- 1.7165 1.8367 3.5309 Frc consts -- 0.0482 0.0664 0.1529 IR Inten -- 1.2289 0.8833 2.2683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.06 -0.03 0.01 -0.07 -0.01 -0.05 0.03 2 6 -0.02 0.04 -0.02 -0.05 0.05 -0.06 -0.03 -0.02 0.01 3 6 0.02 -0.00 0.12 0.01 0.03 0.09 0.03 0.00 0.13 4 6 -0.01 0.02 0.03 0.00 0.04 0.05 0.05 0.04 0.02 5 6 -0.01 0.01 0.02 -0.00 0.03 0.02 0.05 -0.02 -0.05 6 6 -0.01 0.01 -0.02 -0.02 0.01 -0.06 -0.02 -0.10 0.06 7 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.06 -0.11 0.01 8 8 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.17 -0.10 -0.03 9 8 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.04 -0.03 -0.07 10 1 -0.00 -0.02 0.02 0.01 -0.01 0.06 -0.09 0.04 -0.16 11 1 0.00 -0.03 -0.03 0.00 -0.03 -0.08 -0.09 -0.07 0.07 12 6 0.00 -0.00 0.02 -0.01 0.02 0.03 0.03 0.00 -0.06 13 8 0.01 0.07 0.03 -0.01 0.01 0.01 0.03 0.04 0.01 14 6 -0.04 -0.08 -0.07 -0.03 -0.05 -0.03 0.04 0.00 -0.01 15 1 -0.25 -0.17 -0.09 -0.17 -0.09 -0.06 -0.00 -0.01 -0.01 16 1 0.10 -0.21 -0.21 0.06 -0.15 -0.09 0.07 -0.03 -0.02 17 8 0.03 -0.09 -0.00 0.01 0.02 0.05 -0.03 0.06 -0.09 18 1 0.01 0.01 0.01 0.04 0.02 0.02 0.10 0.01 -0.10 19 1 -0.05 0.09 0.02 -0.02 0.09 0.05 0.08 0.13 0.03 20 1 0.05 -0.03 0.22 0.02 0.02 0.16 0.04 0.01 0.24 21 1 -0.03 0.03 -0.01 -0.09 0.06 -0.09 -0.08 -0.03 0.04 22 6 0.04 0.03 -0.05 0.11 -0.13 -0.05 0.15 0.21 0.08 23 1 0.22 -0.40 0.02 -0.03 0.23 -0.01 0.08 0.46 0.28 24 1 0.35 0.40 -0.01 -0.09 -0.51 -0.26 0.08 0.14 0.09 25 1 -0.39 0.09 -0.14 0.56 -0.24 0.13 0.44 0.28 -0.09 26 1 -0.05 0.00 -0.06 -0.07 0.00 0.02 -0.04 -0.09 0.01 10 11 12 A A A Frequencies -- 308.0879 353.7340 405.3153 Red. masses -- 3.8806 3.1113 6.5614 Frc consts -- 0.2170 0.2294 0.6351 IR Inten -- 0.4295 4.3764 3.9424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.08 -0.05 -0.01 -0.06 -0.17 0.00 0.02 2 6 -0.15 0.03 -0.06 -0.04 -0.06 0.09 -0.19 -0.09 -0.14 3 6 -0.13 0.04 -0.03 -0.07 -0.11 0.10 -0.12 -0.21 0.12 4 6 -0.02 0.01 0.02 -0.12 -0.05 -0.04 0.10 -0.16 0.00 5 6 0.04 -0.03 0.01 -0.08 -0.08 -0.03 0.03 -0.08 -0.10 6 6 0.08 -0.04 0.04 -0.00 0.00 -0.09 -0.02 0.08 0.00 7 6 0.14 -0.02 -0.01 0.05 0.01 -0.07 -0.03 0.18 0.01 8 8 0.07 -0.02 -0.02 0.09 -0.00 0.01 0.16 0.19 0.02 9 8 0.25 0.13 -0.01 0.12 0.05 0.00 -0.18 0.01 0.04 10 1 0.13 0.27 0.01 0.09 0.09 0.15 -0.02 -0.17 0.05 11 1 0.09 0.03 0.06 0.05 0.02 -0.09 0.02 0.13 0.02 12 6 -0.01 -0.02 0.00 -0.05 -0.03 0.00 0.10 -0.03 -0.10 13 8 -0.01 0.00 0.02 -0.05 0.03 -0.05 0.11 0.03 0.06 14 6 -0.06 -0.12 -0.08 -0.05 0.14 0.01 0.16 -0.08 0.06 15 1 -0.32 -0.21 -0.13 0.21 0.21 0.07 0.23 -0.11 0.14 16 1 0.11 -0.30 -0.20 -0.22 0.33 0.09 0.11 0.01 0.03 17 8 -0.06 0.00 -0.03 0.04 -0.02 0.08 0.04 0.09 -0.11 18 1 0.04 -0.01 -0.01 -0.11 -0.09 -0.01 -0.13 -0.04 -0.11 19 1 -0.03 0.03 0.01 -0.13 -0.01 -0.05 0.21 -0.04 0.02 20 1 -0.20 0.13 -0.17 0.01 -0.21 0.32 -0.14 -0.14 0.25 21 1 -0.21 0.08 -0.22 0.05 -0.14 0.32 -0.11 -0.05 -0.29 22 6 -0.08 0.06 0.10 0.11 0.07 -0.02 -0.02 0.01 0.07 23 1 -0.12 0.19 0.13 0.12 0.14 0.18 -0.02 0.03 0.18 24 1 -0.15 0.02 0.15 0.17 0.09 -0.08 0.02 -0.01 -0.01 25 1 0.04 0.09 0.02 0.24 0.11 -0.12 0.05 0.01 0.06 26 1 -0.15 -0.16 0.05 -0.05 -0.01 -0.05 -0.25 -0.06 0.07 13 14 15 A A A Frequencies -- 468.9338 491.9161 509.9813 Red. masses -- 3.3666 5.2062 3.8875 Frc consts -- 0.4362 0.7423 0.5957 IR Inten -- 2.8094 6.9867 4.2963 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.05 -0.16 0.09 -0.04 0.03 -0.15 -0.08 2 6 0.02 0.06 -0.05 -0.03 -0.14 0.04 -0.04 -0.07 0.17 3 6 -0.00 -0.06 0.08 -0.03 -0.10 -0.06 -0.08 0.13 -0.11 4 6 -0.11 -0.03 -0.00 0.02 -0.06 -0.07 -0.04 0.08 -0.00 5 6 -0.01 -0.07 0.07 0.01 0.23 0.21 0.07 -0.06 0.08 6 6 0.03 -0.07 0.21 -0.08 0.09 0.00 0.07 -0.10 -0.03 7 6 0.05 -0.03 0.21 0.01 -0.06 -0.04 -0.02 0.11 0.00 8 8 0.05 0.03 -0.07 -0.04 -0.07 0.00 0.08 0.11 0.02 9 8 0.02 0.03 -0.01 0.08 0.02 -0.01 -0.12 -0.00 0.02 10 1 -0.11 0.17 -0.56 0.01 0.10 0.07 -0.00 -0.14 0.05 11 1 -0.10 -0.25 0.16 -0.02 0.01 -0.03 0.18 -0.15 -0.06 12 6 0.03 -0.03 -0.01 0.06 0.26 0.13 0.05 -0.02 0.07 13 8 0.04 0.02 -0.01 0.10 -0.08 0.01 0.08 -0.06 0.05 14 6 -0.02 0.08 -0.06 0.08 -0.02 -0.01 -0.03 0.01 -0.04 15 1 0.08 0.11 -0.03 0.15 -0.01 0.02 -0.21 -0.01 -0.13 16 1 -0.10 0.20 -0.06 0.03 0.06 -0.03 0.07 -0.11 -0.12 17 8 -0.10 0.06 -0.08 -0.09 -0.05 -0.16 -0.11 0.01 -0.05 18 1 -0.09 -0.05 0.06 -0.09 0.04 0.47 0.19 -0.11 0.10 19 1 -0.19 0.02 -0.02 -0.08 -0.19 -0.08 -0.07 -0.03 -0.01 20 1 0.08 -0.18 0.17 -0.03 -0.07 0.14 -0.12 0.18 -0.13 21 1 0.06 0.06 -0.04 0.13 -0.22 0.24 -0.13 -0.14 0.44 22 6 0.01 -0.06 -0.10 0.03 -0.01 -0.01 0.07 0.03 -0.10 23 1 0.01 -0.11 -0.19 0.09 -0.09 0.15 0.06 0.13 0.08 24 1 -0.01 -0.14 -0.18 0.16 -0.02 -0.21 0.09 0.09 -0.04 25 1 -0.02 -0.14 0.07 0.08 -0.06 0.08 0.19 0.11 -0.29 26 1 -0.01 -0.03 -0.11 -0.09 0.20 0.01 0.05 -0.17 -0.14 16 17 18 A A A Frequencies -- 547.2171 568.8029 637.3501 Red. masses -- 3.1673 4.0297 2.8562 Frc consts -- 0.5588 0.7681 0.6836 IR Inten -- 14.0750 1.7334 59.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.05 -0.08 0.23 -0.03 -0.00 0.01 -0.00 2 6 -0.04 -0.14 0.03 -0.01 0.11 0.19 0.05 -0.01 0.01 3 6 0.02 0.04 -0.06 -0.17 0.04 -0.11 0.05 0.03 -0.02 4 6 0.11 0.05 -0.05 -0.01 -0.04 -0.03 -0.04 0.02 0.06 5 6 0.00 0.11 -0.07 0.01 -0.06 -0.10 -0.06 -0.00 -0.00 6 6 -0.08 -0.02 0.05 0.01 0.08 0.02 -0.14 -0.04 0.04 7 6 0.01 -0.03 0.17 0.03 -0.04 0.02 -0.12 -0.09 -0.03 8 8 0.08 0.02 -0.06 -0.08 -0.04 0.00 0.15 -0.09 -0.06 9 8 -0.00 0.06 0.02 0.05 -0.04 -0.02 -0.03 0.15 -0.01 10 1 -0.19 0.26 -0.56 0.03 -0.02 -0.15 -0.17 0.34 0.79 11 1 -0.32 -0.10 0.04 -0.02 0.02 0.01 -0.14 -0.05 0.04 12 6 -0.06 0.04 -0.03 0.06 -0.15 -0.08 0.05 -0.06 -0.05 13 8 -0.11 0.00 -0.02 0.04 -0.02 0.11 0.06 -0.01 0.06 14 6 -0.00 -0.06 0.07 0.00 -0.09 0.07 -0.01 -0.00 0.03 15 1 -0.04 -0.08 0.07 -0.12 -0.13 0.05 -0.07 0.00 -0.01 16 1 0.04 -0.16 0.13 0.08 -0.16 -0.00 0.02 -0.01 -0.03 17 8 0.11 -0.04 0.08 0.06 0.06 0.00 0.02 0.05 -0.04 18 1 0.01 0.13 -0.09 -0.13 0.05 -0.20 -0.02 0.06 -0.09 19 1 0.21 -0.02 -0.03 0.14 -0.10 0.00 -0.02 -0.01 0.06 20 1 -0.03 0.16 0.06 -0.14 -0.00 -0.06 0.04 0.02 -0.12 21 1 -0.07 -0.19 0.20 0.19 0.02 0.42 -0.00 0.01 -0.03 22 6 0.02 -0.00 -0.05 0.04 0.01 -0.07 0.00 -0.00 -0.02 23 1 0.04 0.00 0.09 0.10 -0.11 0.01 0.01 -0.03 -0.03 24 1 0.08 0.04 -0.09 0.17 -0.08 -0.37 0.01 -0.01 -0.04 25 1 0.07 0.03 -0.11 0.07 -0.11 0.18 -0.02 -0.02 0.02 26 1 -0.02 -0.01 -0.05 -0.04 0.23 -0.09 0.07 0.08 -0.00 19 20 21 A A A Frequencies -- 678.1086 701.7148 719.8177 Red. masses -- 1.9306 4.3654 2.2795 Frc consts -- 0.5231 1.2665 0.6959 IR Inten -- 90.7978 12.6581 15.4236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 0.11 -0.07 0.01 0.01 -0.01 -0.00 2 6 -0.03 -0.03 -0.02 -0.01 0.04 0.06 -0.01 0.10 -0.11 3 6 0.01 0.01 -0.02 -0.10 -0.05 0.04 0.02 0.04 -0.03 4 6 0.08 0.02 -0.07 -0.11 -0.05 0.09 -0.03 0.02 -0.16 5 6 0.05 0.01 0.03 -0.05 0.03 -0.03 0.03 -0.01 -0.08 6 6 0.05 -0.02 0.13 0.04 -0.03 0.04 0.01 -0.03 -0.03 7 6 0.04 0.01 0.06 0.06 0.01 0.11 -0.00 -0.01 0.02 8 8 -0.04 0.04 -0.03 -0.05 0.05 -0.03 0.01 0.00 -0.01 9 8 -0.01 -0.01 -0.09 0.01 -0.03 -0.09 -0.02 0.01 -0.00 10 1 0.24 -0.27 0.81 0.23 -0.26 0.52 -0.01 0.01 0.07 11 1 0.03 -0.06 0.12 -0.09 -0.05 0.05 -0.06 -0.02 -0.02 12 6 -0.04 -0.06 0.00 0.04 0.25 -0.08 0.05 0.06 0.05 13 8 -0.06 0.04 -0.05 -0.07 -0.05 -0.00 0.02 -0.08 0.09 14 6 0.04 0.01 -0.03 -0.11 -0.07 0.13 -0.11 -0.00 0.04 15 1 0.06 -0.01 0.01 -0.12 -0.05 0.10 -0.10 -0.01 0.06 16 1 0.03 -0.03 0.05 -0.11 -0.05 0.09 -0.11 0.02 0.01 17 8 -0.04 -0.01 0.05 0.20 0.00 -0.13 0.03 -0.02 -0.01 18 1 -0.02 0.06 -0.02 -0.05 -0.09 0.13 0.04 -0.09 0.03 19 1 0.03 -0.01 -0.07 0.01 -0.01 0.11 0.09 -0.06 -0.13 20 1 0.02 0.04 0.19 -0.13 -0.07 -0.27 0.24 -0.19 0.64 21 1 0.02 -0.08 0.12 -0.10 0.11 -0.15 0.14 -0.08 0.43 22 6 0.00 -0.00 -0.02 0.04 -0.01 -0.09 -0.02 -0.01 0.09 23 1 0.02 -0.04 -0.02 0.00 0.06 -0.15 -0.05 0.02 -0.03 24 1 0.03 -0.04 -0.12 -0.04 0.03 0.06 -0.10 -0.02 0.18 25 1 0.00 -0.04 0.07 0.01 0.04 -0.19 -0.08 0.00 0.08 26 1 -0.06 -0.03 -0.06 0.09 -0.11 -0.02 -0.13 -0.12 0.08 22 23 24 A A A Frequencies -- 726.1843 779.2400 815.9764 Red. masses -- 5.0049 3.5481 2.6072 Frc consts -- 1.5550 1.2694 1.0228 IR Inten -- 1.0985 2.8984 13.4896 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.01 0.02 0.01 -0.01 0.07 -0.11 0.01 2 6 -0.01 0.24 0.11 0.01 -0.01 0.05 -0.04 0.07 -0.03 3 6 -0.13 0.04 0.03 -0.02 -0.05 0.07 -0.01 0.10 -0.04 4 6 0.10 -0.10 -0.07 0.00 0.01 -0.05 -0.04 -0.06 0.05 5 6 0.05 -0.15 -0.01 -0.00 0.01 -0.16 -0.15 0.04 0.04 6 6 0.05 -0.09 -0.05 -0.07 0.05 -0.17 -0.09 0.07 -0.02 7 6 -0.09 -0.07 0.02 0.06 -0.04 0.23 0.02 0.01 0.04 8 8 0.08 -0.07 -0.04 -0.03 0.03 -0.06 -0.02 0.02 -0.00 9 8 -0.09 0.09 0.04 0.01 -0.00 -0.08 0.06 -0.03 -0.03 10 1 -0.25 0.28 0.10 0.10 -0.10 0.24 0.08 -0.05 -0.00 11 1 0.01 -0.11 -0.06 -0.46 -0.02 -0.16 -0.16 0.08 -0.02 12 6 -0.09 0.20 0.08 -0.01 0.00 0.13 -0.03 -0.06 -0.03 13 8 -0.08 0.04 -0.13 0.12 -0.05 0.08 0.06 0.04 -0.00 14 6 0.21 -0.09 -0.03 0.03 0.04 -0.07 0.17 -0.08 0.00 15 1 0.33 -0.13 0.09 0.05 0.05 -0.06 0.26 -0.09 0.06 16 1 0.14 -0.07 0.12 -0.00 0.13 -0.14 0.12 -0.00 0.00 17 8 -0.04 -0.08 0.02 -0.10 -0.05 0.07 -0.03 0.01 0.01 18 1 0.06 -0.37 0.26 0.05 -0.04 -0.10 -0.27 0.09 -0.00 19 1 0.06 0.01 -0.08 0.11 0.20 -0.04 -0.19 -0.14 0.02 20 1 -0.11 0.01 -0.04 -0.15 0.07 -0.37 0.10 -0.03 0.33 21 1 0.05 0.24 0.10 -0.07 0.13 -0.35 -0.09 -0.05 0.39 22 6 0.01 0.01 0.02 -0.00 -0.00 0.03 0.03 -0.03 -0.04 23 1 0.00 0.00 -0.04 -0.01 0.03 0.07 -0.05 0.13 -0.18 24 1 -0.02 -0.03 0.01 0.00 0.04 0.08 -0.13 0.06 0.29 25 1 -0.00 -0.02 0.09 0.01 0.03 -0.05 -0.04 0.10 -0.30 26 1 -0.05 -0.06 -0.01 0.09 0.13 0.08 -0.03 -0.11 0.20 25 26 27 A A A Frequencies -- 821.5794 848.6748 895.9018 Red. masses -- 3.3239 2.4899 3.4432 Frc consts -- 1.3219 1.0566 1.6283 IR Inten -- 10.3800 13.7598 6.1745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.10 0.09 0.04 0.01 0.00 -0.04 -0.04 2 6 0.09 0.03 -0.00 -0.03 -0.04 -0.06 0.00 0.07 0.03 3 6 0.10 0.06 -0.08 -0.15 -0.13 -0.09 -0.03 -0.05 0.04 4 6 -0.04 -0.03 0.15 0.03 0.03 0.17 -0.04 -0.03 -0.10 5 6 -0.03 -0.09 0.07 0.07 0.04 0.01 0.12 0.19 0.15 6 6 -0.04 -0.09 -0.14 0.04 0.04 -0.07 0.13 0.06 -0.13 7 6 0.05 0.02 0.12 -0.00 -0.04 0.06 0.01 -0.07 0.10 8 8 -0.00 0.07 -0.02 0.00 -0.03 -0.02 0.00 -0.05 -0.04 9 8 0.02 -0.02 -0.04 -0.04 0.02 -0.00 -0.09 0.05 0.01 10 1 0.13 -0.14 0.04 -0.08 0.07 0.06 -0.13 0.10 0.07 11 1 -0.08 -0.34 -0.22 -0.02 0.03 -0.07 0.22 -0.12 -0.19 12 6 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 0.03 -0.16 -0.09 13 8 -0.02 0.04 -0.06 0.01 0.02 -0.06 -0.06 0.03 0.03 14 6 0.02 -0.01 0.02 -0.01 0.08 0.01 -0.03 -0.07 -0.01 15 1 -0.05 0.01 -0.05 -0.35 0.11 -0.24 0.27 -0.09 0.20 16 1 0.07 -0.07 0.01 0.21 -0.18 -0.08 -0.24 0.16 0.10 17 8 0.03 0.02 -0.04 -0.02 -0.00 0.02 0.03 0.04 -0.00 18 1 0.15 -0.13 0.07 0.22 0.08 -0.07 0.12 0.28 0.02 19 1 -0.14 -0.17 0.14 0.13 -0.06 0.19 -0.37 -0.07 -0.15 20 1 0.20 -0.09 0.00 -0.03 -0.25 0.29 -0.06 -0.04 -0.13 21 1 0.14 -0.02 0.16 0.26 -0.17 0.25 0.03 0.11 -0.10 22 6 -0.08 -0.01 0.18 0.03 0.01 0.01 -0.02 -0.03 0.05 23 1 -0.01 -0.05 0.51 -0.02 0.02 -0.26 -0.04 0.09 0.18 24 1 0.11 0.01 -0.05 -0.11 -0.03 0.17 -0.01 0.07 0.18 25 1 0.08 -0.02 0.20 -0.11 0.00 0.04 0.05 0.08 -0.20 26 1 -0.10 0.05 -0.14 0.04 0.04 0.12 -0.06 -0.07 0.03 28 29 30 A A A Frequencies -- 952.7387 973.4070 999.2195 Red. masses -- 2.0101 2.5153 2.4937 Frc consts -- 1.0750 1.4042 1.4670 IR Inten -- 0.5157 8.3501 1.2395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 0.03 0.02 -0.00 -0.02 -0.01 -0.01 0.02 2 6 0.09 0.13 0.02 0.03 0.03 -0.03 -0.03 -0.08 -0.01 3 6 0.01 -0.06 -0.04 -0.06 -0.10 -0.01 0.05 0.09 -0.06 4 6 0.02 -0.03 0.04 -0.12 0.11 0.00 -0.09 -0.05 0.13 5 6 0.01 0.06 -0.07 0.05 0.11 -0.06 0.01 0.00 -0.12 6 6 0.03 0.02 0.07 -0.06 -0.14 0.05 0.15 0.07 0.01 7 6 -0.00 -0.00 -0.02 -0.02 0.05 -0.08 0.04 -0.04 0.03 8 8 -0.00 -0.01 0.00 0.01 0.04 0.02 -0.01 -0.05 -0.02 9 8 -0.01 0.01 0.01 0.03 -0.01 0.00 -0.07 0.03 0.02 10 1 -0.01 0.01 0.01 0.10 -0.10 -0.04 -0.08 0.04 0.03 11 1 -0.00 0.13 0.11 -0.19 -0.12 0.06 0.14 0.30 0.09 12 6 -0.03 0.02 0.02 -0.05 0.03 -0.01 -0.05 0.08 0.02 13 8 0.04 0.00 -0.02 -0.01 -0.02 0.06 0.04 -0.01 0.02 14 6 -0.02 0.04 0.01 0.14 -0.06 -0.01 0.01 -0.07 -0.05 15 1 -0.13 0.06 -0.10 0.20 -0.06 0.03 0.30 -0.01 0.04 16 1 0.05 0.00 -0.11 0.09 -0.02 0.07 -0.21 0.29 -0.13 17 8 -0.02 -0.02 0.03 0.00 -0.02 0.03 -0.00 -0.02 0.01 18 1 -0.07 0.11 -0.11 0.43 0.19 -0.24 0.08 0.11 -0.27 19 1 0.22 -0.04 0.08 -0.42 0.25 -0.06 -0.29 -0.09 0.10 20 1 0.15 -0.29 -0.08 -0.01 -0.21 -0.18 0.12 0.01 0.23 21 1 0.24 0.12 0.01 0.23 -0.04 0.14 -0.20 -0.07 -0.01 22 6 -0.05 -0.06 -0.07 -0.01 0.02 0.02 -0.02 0.04 -0.01 23 1 -0.04 0.10 0.42 0.02 -0.06 -0.01 0.04 -0.11 0.05 24 1 0.11 0.14 -0.05 0.01 -0.05 -0.07 0.08 -0.05 -0.27 25 1 0.21 0.09 -0.42 -0.02 -0.05 0.17 0.04 -0.07 0.22 26 1 -0.23 -0.26 -0.01 0.01 -0.07 -0.12 0.04 -0.08 -0.19 31 32 33 A A A Frequencies -- 1008.9833 1022.2390 1035.4652 Red. masses -- 1.2749 2.4308 2.3364 Frc consts -- 0.7647 1.4966 1.4760 IR Inten -- 0.5660 14.7659 22.8818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 -0.02 -0.02 -0.12 0.05 0.16 2 6 -0.03 0.02 -0.10 0.01 -0.04 -0.04 0.02 -0.03 0.00 3 6 0.05 -0.01 0.08 0.01 -0.02 0.02 0.05 0.02 -0.03 4 6 -0.00 -0.01 0.02 -0.06 0.10 -0.06 -0.03 0.02 0.02 5 6 0.00 -0.02 -0.01 -0.09 -0.07 0.01 0.10 -0.11 0.02 6 6 0.02 0.02 -0.00 0.10 0.09 -0.00 -0.06 0.03 -0.04 7 6 0.01 -0.01 0.01 0.02 -0.03 0.04 0.02 -0.01 0.03 8 8 -0.00 -0.01 -0.00 -0.01 -0.04 -0.01 -0.00 0.01 -0.01 9 8 -0.01 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 10 1 -0.02 0.01 0.01 -0.08 0.07 0.03 0.01 -0.01 -0.01 11 1 0.04 0.06 0.01 0.27 0.08 -0.02 -0.11 0.21 0.03 12 6 0.00 0.01 0.01 -0.02 0.03 -0.04 0.04 0.01 0.00 13 8 0.01 0.01 -0.01 -0.07 -0.07 0.10 -0.09 -0.02 0.04 14 6 -0.02 -0.01 -0.00 0.16 0.11 -0.01 0.02 0.01 -0.06 15 1 0.03 0.01 0.01 -0.29 0.00 -0.13 0.06 -0.02 0.02 16 1 -0.06 0.06 -0.01 0.45 -0.35 0.06 -0.01 -0.03 0.10 17 8 -0.00 -0.00 -0.00 0.03 0.00 -0.01 0.03 0.01 -0.02 18 1 -0.00 -0.02 -0.01 -0.38 -0.05 0.05 0.42 -0.17 0.02 19 1 0.03 0.02 0.03 -0.23 0.22 -0.10 -0.36 0.01 -0.03 20 1 -0.14 0.19 -0.61 0.01 -0.04 -0.07 0.10 -0.04 0.09 21 1 0.17 -0.23 0.66 0.05 -0.05 -0.01 0.15 0.01 -0.13 22 6 0.01 0.00 -0.01 -0.04 -0.02 0.02 0.04 -0.02 -0.12 23 1 -0.00 0.01 -0.06 -0.01 -0.00 0.22 -0.02 0.11 -0.19 24 1 -0.02 -0.01 0.01 0.07 0.04 -0.05 -0.04 0.06 0.08 25 1 -0.03 0.00 0.00 0.09 0.01 -0.07 -0.02 0.08 -0.32 26 1 -0.09 -0.04 0.05 0.05 -0.03 -0.11 -0.23 0.09 0.43 34 35 36 A A A Frequencies -- 1073.6027 1097.0931 1108.4041 Red. masses -- 4.4789 1.7949 1.7340 Frc consts -- 3.0416 1.2728 1.2552 IR Inten -- 48.5870 2.5042 10.9898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.07 -0.09 0.08 -0.11 0.07 0.06 -0.06 2 6 0.00 -0.05 -0.03 0.02 -0.05 0.05 -0.01 -0.03 -0.05 3 6 0.02 -0.01 0.01 0.03 0.01 -0.02 -0.05 -0.00 -0.03 4 6 -0.18 0.14 -0.11 -0.03 0.03 0.01 0.01 0.06 0.05 5 6 0.01 -0.04 -0.02 -0.04 -0.01 -0.05 0.02 -0.07 -0.01 6 6 0.03 0.05 -0.03 0.07 -0.03 0.05 -0.01 0.06 0.06 7 6 0.03 -0.02 0.03 0.03 -0.00 -0.02 -0.03 0.00 -0.02 8 8 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 9 8 -0.02 0.01 0.00 -0.03 0.02 0.01 0.02 -0.02 -0.01 10 1 -0.02 0.01 0.01 0.01 -0.03 -0.01 -0.04 0.06 0.02 11 1 0.05 0.22 0.03 0.18 -0.28 -0.05 0.02 -0.12 -0.00 12 6 0.08 -0.04 0.10 -0.03 0.04 0.01 0.05 0.02 0.04 13 8 0.13 0.10 -0.22 0.04 0.00 -0.01 -0.03 0.02 0.00 14 6 -0.02 -0.13 0.29 0.01 -0.03 0.03 -0.03 -0.07 -0.05 15 1 -0.11 -0.11 0.18 0.04 0.00 -0.00 0.27 -0.01 0.04 16 1 0.14 -0.45 0.48 -0.01 0.02 -0.01 -0.23 0.10 0.15 17 8 -0.07 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 18 1 0.11 -0.06 -0.03 -0.19 0.10 -0.15 0.00 -0.03 -0.06 19 1 -0.17 0.15 -0.10 0.03 0.09 0.02 0.08 0.32 0.05 20 1 0.08 -0.11 0.02 0.02 0.02 -0.08 -0.08 0.06 0.12 21 1 -0.01 -0.02 -0.11 0.06 0.01 -0.15 0.11 -0.08 0.07 22 6 -0.02 0.01 -0.04 0.09 -0.05 0.05 -0.05 -0.10 0.03 23 1 0.01 -0.03 0.09 -0.06 0.17 -0.35 -0.07 0.11 0.40 24 1 0.07 0.02 -0.15 -0.22 -0.02 0.52 0.08 0.16 0.16 25 1 0.07 -0.01 0.00 -0.19 0.07 -0.18 0.16 0.09 -0.39 26 1 0.04 0.02 0.01 -0.34 -0.02 0.19 0.27 0.31 -0.00 37 38 39 A A A Frequencies -- 1136.8722 1154.4902 1180.4769 Red. masses -- 1.6992 2.8620 2.4662 Frc consts -- 1.2939 2.2475 2.0248 IR Inten -- 20.3446 73.8933 366.2625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.05 -0.03 -0.08 -0.15 0.02 0.03 0.05 2 6 0.04 0.00 0.01 0.01 0.03 0.04 -0.01 0.00 -0.02 3 6 -0.03 -0.03 -0.05 0.01 -0.00 -0.01 -0.00 0.01 0.01 4 6 0.03 0.10 0.04 -0.04 -0.06 0.04 -0.02 -0.03 0.02 5 6 -0.10 0.01 0.03 0.09 -0.01 -0.05 -0.05 0.05 -0.02 6 6 0.02 -0.03 -0.06 -0.04 0.12 0.05 -0.00 -0.08 -0.01 7 6 0.01 -0.01 0.03 -0.01 -0.00 -0.02 0.18 -0.01 -0.08 8 8 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.08 -0.01 9 8 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.12 0.14 0.06 10 1 0.00 -0.01 -0.01 -0.06 0.07 0.02 0.47 -0.57 -0.20 11 1 0.15 0.05 -0.04 -0.26 0.25 0.11 -0.32 -0.19 -0.03 12 6 0.06 -0.03 0.03 0.20 -0.03 0.12 0.09 -0.03 0.05 13 8 -0.03 0.02 0.02 -0.13 0.01 -0.03 -0.05 0.00 -0.01 14 6 -0.01 -0.06 -0.06 0.03 0.04 -0.06 0.03 0.03 -0.03 15 1 0.27 0.01 0.01 -0.03 -0.07 0.06 -0.03 -0.05 0.05 16 1 -0.21 0.07 0.19 0.05 -0.20 0.27 0.06 -0.07 0.05 17 8 -0.00 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 18 1 -0.24 -0.04 0.12 -0.06 0.07 -0.11 -0.16 0.05 -0.00 19 1 0.36 0.48 0.07 0.04 0.01 0.06 0.10 -0.09 0.04 20 1 0.05 -0.13 0.03 0.20 -0.34 -0.22 -0.02 0.05 0.04 21 1 0.27 -0.00 -0.05 -0.39 0.04 0.11 -0.03 -0.01 0.04 22 6 0.01 0.06 -0.02 0.04 0.02 0.07 -0.02 -0.02 -0.02 23 1 0.05 -0.08 -0.15 0.02 -0.04 -0.17 -0.01 0.01 0.07 24 1 -0.02 -0.08 -0.16 -0.12 -0.11 0.13 0.06 0.05 -0.04 25 1 -0.06 -0.05 0.22 -0.14 -0.02 0.18 0.06 0.02 -0.10 26 1 -0.18 -0.26 -0.02 -0.06 -0.11 -0.16 0.15 0.19 0.07 40 41 42 A A A Frequencies -- 1206.7309 1226.2138 1245.9104 Red. masses -- 1.4956 1.4700 1.1341 Frc consts -- 1.2832 1.3023 1.0372 IR Inten -- 8.5555 3.5187 16.7932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.02 0.03 0.09 -0.01 0.00 0.03 2 6 -0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.01 0.01 0.00 3 6 0.01 -0.00 -0.02 0.02 0.02 -0.00 0.01 -0.01 0.00 4 6 -0.02 0.03 -0.01 -0.07 -0.02 0.00 0.03 -0.01 -0.00 5 6 0.08 -0.02 0.03 0.02 0.05 -0.02 0.01 0.01 -0.02 6 6 -0.03 0.05 0.02 0.03 -0.07 -0.03 0.01 -0.03 -0.01 7 6 0.05 -0.01 -0.01 -0.05 0.01 0.02 -0.01 0.00 0.00 8 8 -0.01 -0.02 -0.00 0.01 0.03 0.00 0.00 0.01 0.00 9 8 -0.02 0.03 0.01 0.02 -0.03 -0.01 0.00 -0.00 -0.00 10 1 0.10 -0.12 -0.04 -0.12 0.13 0.04 -0.01 0.01 0.00 11 1 -0.07 0.08 0.04 0.33 -0.31 -0.13 0.06 -0.17 -0.06 12 6 -0.11 -0.02 -0.08 0.04 -0.00 0.03 -0.02 0.02 -0.00 13 8 0.04 0.00 0.02 -0.04 -0.01 -0.02 0.03 0.02 0.03 14 6 0.00 -0.03 0.02 0.05 0.02 -0.00 -0.03 -0.03 -0.03 15 1 0.04 0.05 -0.08 -0.04 -0.15 0.18 0.10 0.36 -0.49 16 1 -0.04 0.12 -0.14 0.09 0.08 -0.21 -0.11 -0.25 0.52 17 8 0.01 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 18 1 0.02 -0.31 0.42 -0.15 0.16 -0.12 -0.19 0.09 -0.08 19 1 0.21 0.35 0.01 0.36 0.04 0.07 -0.16 -0.16 -0.03 20 1 0.24 -0.40 -0.16 0.19 -0.27 -0.08 0.09 -0.16 -0.07 21 1 -0.38 -0.01 0.11 -0.30 -0.02 0.10 -0.21 0.01 0.06 22 6 0.01 -0.00 0.01 -0.01 0.00 -0.03 -0.00 0.01 -0.01 23 1 -0.00 0.01 -0.04 0.00 0.01 0.02 0.01 -0.01 -0.01 24 1 -0.01 -0.01 0.03 0.03 0.03 -0.06 0.01 0.00 -0.04 25 1 -0.03 0.00 0.01 0.02 0.01 -0.04 0.00 -0.00 0.01 26 1 0.10 0.13 0.00 0.16 0.31 0.22 0.07 0.13 0.10 43 44 45 A A A Frequencies -- 1264.1849 1280.4008 1315.4298 Red. masses -- 1.4984 1.3376 1.9100 Frc consts -- 1.4109 1.2920 1.9472 IR Inten -- 11.1327 7.2261 1.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 0.05 -0.01 -0.02 -0.12 -0.02 2 6 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 0.03 0.01 -0.01 3 6 0.01 0.04 0.00 0.02 0.01 0.02 -0.02 0.03 0.03 4 6 -0.05 -0.03 0.05 -0.11 0.01 -0.03 -0.11 0.02 -0.00 5 6 0.07 0.08 -0.07 -0.05 0.04 0.00 0.16 -0.04 -0.01 6 6 0.08 -0.05 -0.01 0.02 -0.02 0.00 -0.09 0.08 0.02 7 6 -0.03 0.01 -0.03 0.00 -0.00 0.01 -0.01 0.00 0.01 8 8 0.00 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.01 9 8 0.01 -0.04 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 10 1 -0.17 0.19 0.08 -0.04 0.04 0.02 0.15 -0.15 -0.07 11 1 -0.48 -0.07 0.01 0.07 0.26 0.10 0.27 -0.26 -0.12 12 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.01 13 8 -0.01 0.01 -0.00 -0.02 0.01 0.02 -0.02 0.00 -0.00 14 6 0.01 0.00 0.00 0.05 -0.02 -0.03 0.04 -0.03 0.01 15 1 -0.03 0.03 -0.06 0.10 0.16 -0.27 0.02 0.10 -0.18 16 1 0.02 -0.03 0.04 0.01 -0.07 0.13 -0.01 0.08 -0.08 17 8 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 18 1 -0.44 -0.30 0.51 0.41 -0.15 0.14 -0.33 0.06 -0.02 19 1 -0.11 0.06 0.04 0.58 -0.38 0.10 0.25 -0.24 0.07 20 1 -0.04 0.12 0.05 -0.04 0.10 0.02 -0.15 0.26 0.12 21 1 0.21 -0.04 -0.06 -0.01 -0.00 -0.05 0.46 0.02 -0.15 22 6 -0.01 -0.01 -0.00 0.00 -0.03 0.01 0.01 0.04 0.00 23 1 -0.01 0.01 0.02 -0.03 0.05 0.03 0.05 -0.10 -0.06 24 1 0.02 0.02 -0.01 0.01 0.03 0.07 -0.05 -0.08 -0.09 25 1 0.02 0.01 -0.04 0.01 0.02 -0.08 -0.04 -0.02 0.12 26 1 -0.06 -0.04 0.02 -0.05 -0.08 -0.12 0.12 0.11 0.10 46 47 48 A A A Frequencies -- 1318.0016 1348.7299 1368.6363 Red. masses -- 1.3296 1.5448 1.4937 Frc consts -- 1.3608 1.6556 1.6485 IR Inten -- 1.1981 1.4940 12.6398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.00 0.09 0.06 -0.05 -0.04 -0.02 0.05 2 6 0.01 0.02 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.01 3 6 -0.02 0.01 0.01 0.02 0.01 -0.02 0.01 0.03 -0.02 4 6 0.02 -0.02 0.02 -0.01 -0.07 0.02 -0.03 -0.15 -0.01 5 6 0.01 0.04 -0.03 0.03 0.05 -0.06 -0.02 0.04 -0.03 6 6 -0.02 -0.10 -0.02 -0.05 -0.02 0.01 -0.03 0.05 0.02 7 6 -0.04 -0.00 0.05 -0.10 0.01 0.05 0.05 -0.01 -0.01 8 8 0.01 0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 9 8 0.01 0.01 -0.00 0.03 0.03 -0.00 -0.02 -0.01 0.00 10 1 0.12 -0.12 -0.05 0.29 -0.29 -0.12 -0.10 0.11 0.04 11 1 0.34 0.53 0.17 0.43 0.13 0.03 0.21 -0.35 -0.12 12 6 0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 13 8 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 14 6 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.00 0.03 0.01 15 1 -0.02 -0.02 0.03 -0.05 0.03 -0.04 -0.08 0.10 -0.13 16 1 0.00 -0.02 0.02 0.02 -0.05 0.06 0.06 -0.14 0.14 17 8 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 1 -0.17 -0.05 0.11 -0.00 -0.11 0.15 0.36 -0.08 0.04 19 1 -0.16 0.03 -0.02 -0.11 0.25 -0.01 0.01 0.57 -0.03 20 1 -0.02 0.01 0.02 -0.04 0.10 0.02 -0.10 0.24 0.14 21 1 0.13 0.01 0.00 -0.13 -0.02 0.03 0.02 -0.00 0.03 22 6 0.05 -0.03 0.01 -0.04 0.00 -0.01 0.03 -0.00 0.01 23 1 -0.01 0.08 -0.06 -0.01 -0.02 0.16 0.00 0.01 -0.09 24 1 -0.08 -0.03 0.19 0.05 0.06 -0.06 -0.02 -0.04 0.03 25 1 -0.11 0.01 -0.06 0.07 -0.03 0.06 -0.04 0.02 -0.04 26 1 0.38 0.31 -0.32 -0.41 -0.24 0.38 0.14 -0.04 -0.31 49 50 51 A A A Frequencies -- 1383.2244 1385.3798 1404.4045 Red. masses -- 1.4045 1.7651 1.7284 Frc consts -- 1.5833 1.9960 2.0085 IR Inten -- 4.5250 32.5148 18.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 0.01 -0.05 -0.07 -0.06 -0.10 -0.06 2 6 0.04 0.01 -0.00 0.02 0.02 0.00 0.01 0.02 -0.00 3 6 0.00 -0.00 -0.01 -0.02 -0.03 0.00 -0.01 0.01 0.00 4 6 -0.03 -0.07 -0.03 0.04 0.04 0.03 -0.01 -0.04 -0.00 5 6 0.03 -0.02 0.08 -0.04 0.04 -0.08 -0.07 0.01 0.00 6 6 0.01 -0.08 -0.03 -0.07 -0.03 0.04 0.14 0.03 0.03 7 6 0.06 -0.01 -0.01 0.17 -0.02 -0.02 -0.11 0.01 0.01 8 8 -0.01 0.02 0.01 -0.02 0.03 0.01 0.01 -0.02 -0.00 9 8 -0.02 -0.01 0.00 -0.05 -0.02 0.00 0.03 0.01 -0.00 10 1 -0.15 0.15 0.06 -0.31 0.31 0.11 0.15 -0.15 -0.05 11 1 -0.20 0.41 0.15 0.42 0.03 0.03 -0.25 -0.03 0.04 12 6 -0.01 0.01 0.01 0.02 -0.02 0.00 -0.03 -0.00 -0.02 13 8 -0.02 0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 0.01 14 6 0.02 -0.02 0.04 -0.01 0.01 -0.02 -0.02 0.03 -0.03 15 1 -0.08 0.17 -0.28 0.02 -0.07 0.11 0.04 -0.09 0.17 16 1 -0.00 0.09 -0.10 -0.01 -0.01 0.02 0.04 -0.18 0.19 17 8 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 1 -0.14 0.27 -0.26 0.11 -0.26 0.26 0.34 -0.08 0.04 19 1 0.13 0.38 -0.02 -0.18 -0.22 -0.00 0.10 0.09 0.01 20 1 -0.11 0.21 0.10 -0.05 0.03 0.01 -0.03 0.05 0.02 21 1 -0.07 0.01 0.03 0.01 0.02 0.00 0.16 0.01 -0.03 22 6 -0.02 0.01 -0.01 -0.03 0.03 0.01 0.00 0.04 -0.01 23 1 0.01 -0.02 0.08 0.02 -0.08 0.00 0.06 -0.10 0.05 24 1 -0.01 0.03 0.01 0.03 -0.02 -0.12 -0.10 -0.10 -0.05 25 1 0.02 -0.03 0.09 0.05 0.01 0.04 -0.06 -0.01 0.11 26 1 -0.05 0.17 0.33 -0.02 0.24 0.46 0.15 0.47 0.49 52 53 54 A A A Frequencies -- 1413.7084 1432.0098 1449.3350 Red. masses -- 1.6968 1.4248 1.2916 Frc consts -- 1.9980 1.7215 1.5985 IR Inten -- 15.4968 2.8062 6.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 0.03 -0.01 -0.03 0.03 0.00 -0.00 2 6 -0.05 -0.03 0.01 -0.09 -0.03 0.02 -0.06 -0.03 0.01 3 6 -0.00 0.07 0.02 -0.01 0.09 0.03 -0.01 0.06 0.02 4 6 -0.04 -0.06 0.00 0.04 -0.04 -0.03 0.02 -0.02 -0.01 5 6 0.06 -0.01 0.05 -0.04 0.01 0.00 -0.02 0.01 -0.00 6 6 -0.06 -0.03 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 7 6 0.05 -0.01 -0.01 -0.01 -0.00 0.00 0.03 -0.00 -0.01 8 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 8 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 1 -0.08 0.08 0.03 0.02 -0.02 -0.01 -0.04 0.04 0.02 11 1 0.03 0.16 0.05 0.03 0.04 0.02 0.03 -0.05 -0.01 12 6 -0.08 0.03 -0.05 0.03 -0.01 0.02 0.01 -0.01 0.01 13 8 0.07 -0.01 0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.00 14 6 -0.05 0.07 -0.09 0.01 -0.02 0.05 0.00 -0.01 0.01 15 1 0.10 -0.26 0.44 -0.05 0.18 -0.27 -0.00 0.06 -0.08 16 1 0.07 -0.39 0.43 0.00 0.13 -0.19 0.01 0.03 -0.06 17 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.13 0.16 -0.12 0.14 0.01 -0.04 0.08 -0.01 -0.00 19 1 0.22 0.08 0.05 -0.08 0.08 -0.05 -0.04 0.00 -0.02 20 1 0.12 -0.15 -0.09 0.25 -0.36 -0.19 0.16 -0.24 -0.12 21 1 0.29 -0.03 -0.09 0.46 -0.02 -0.14 0.29 -0.03 -0.10 22 6 -0.02 -0.01 0.02 -0.03 0.00 0.07 0.02 0.01 -0.11 23 1 -0.03 -0.01 -0.06 -0.04 -0.08 -0.30 0.09 0.06 0.50 24 1 0.08 0.04 -0.05 0.16 -0.04 -0.26 -0.26 0.09 0.42 25 1 0.08 0.02 -0.06 0.14 0.13 -0.25 -0.13 -0.21 0.42 26 1 -0.06 -0.10 -0.02 0.03 0.06 0.08 0.01 -0.02 -0.01 55 56 57 A A A Frequencies -- 1527.3792 1537.1552 1546.1020 Red. masses -- 1.0583 1.0439 1.0891 Frc consts -- 1.4546 1.4533 1.5339 IR Inten -- 1.7800 6.1582 1.9064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 6 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 7 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 13 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 0.01 0.02 15 1 0.02 0.01 0.01 0.01 0.01 -0.00 0.65 0.28 0.04 16 1 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.41 -0.40 -0.40 17 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.02 -0.02 0.01 0.01 0.00 -0.00 -0.02 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 20 1 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.02 0.02 0.01 21 1 0.01 0.01 0.00 0.04 -0.00 -0.01 -0.02 -0.00 0.01 22 6 -0.04 -0.03 -0.02 0.03 -0.04 0.01 0.00 0.00 0.00 23 1 -0.12 0.09 -0.36 -0.24 0.65 0.04 0.01 -0.01 0.01 24 1 0.31 0.56 0.25 0.34 0.09 -0.30 -0.01 -0.02 -0.01 25 1 0.44 -0.21 0.35 -0.51 -0.07 0.16 -0.01 0.01 -0.02 26 1 0.04 0.05 -0.01 -0.00 0.01 0.07 -0.01 -0.01 -0.00 58 59 60 A A A Frequencies -- 1731.9342 1839.4338 1876.1148 Red. masses -- 6.9187 10.2540 12.5621 Frc consts -- 12.2275 20.4416 26.0514 IR Inten -- 1.8702 232.3591 282.8452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.44 -0.18 -0.19 0.01 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.38 0.28 0.21 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.05 -0.04 -0.03 0.01 -0.01 -0.00 0.01 0.01 -0.01 5 6 -0.02 0.01 0.01 0.00 0.02 -0.01 0.02 0.02 -0.05 6 6 0.02 -0.00 -0.01 -0.03 -0.06 -0.00 -0.00 0.01 0.01 7 6 -0.01 -0.01 0.00 0.08 0.70 0.14 -0.02 -0.15 -0.02 8 8 0.00 0.01 0.00 -0.03 -0.44 -0.09 0.01 0.09 0.02 9 8 0.00 0.00 -0.00 0.01 -0.06 -0.02 0.00 0.01 0.00 10 1 0.01 -0.01 -0.00 -0.31 0.34 0.13 0.07 -0.08 -0.02 11 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.09 -0.03 -0.01 12 6 0.01 0.00 0.00 -0.08 -0.05 0.10 -0.46 -0.28 0.60 13 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 14 6 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.03 15 1 -0.03 -0.02 -0.01 -0.01 -0.02 0.01 -0.03 -0.08 0.04 16 1 -0.03 0.04 0.00 0.01 -0.00 0.02 0.03 0.02 0.04 17 8 -0.00 0.00 -0.00 0.05 0.03 -0.07 0.31 0.18 -0.37 18 1 0.07 0.03 -0.04 0.04 0.02 -0.00 -0.03 -0.01 0.01 19 1 -0.01 -0.19 -0.02 0.00 -0.00 -0.00 0.02 -0.02 -0.01 20 1 -0.07 -0.40 -0.12 0.00 -0.01 -0.00 0.01 -0.01 -0.01 21 1 -0.35 -0.24 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 22 6 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.01 -0.00 -0.02 -0.00 -0.01 -0.04 0.01 -0.02 0.01 24 1 0.03 0.01 -0.03 0.01 0.01 -0.00 -0.03 -0.08 -0.04 25 1 0.02 0.01 -0.02 0.02 -0.00 0.00 -0.03 0.02 -0.05 26 1 -0.19 -0.13 0.05 0.00 0.01 -0.00 0.01 -0.01 -0.02 61 62 63 A A A Frequencies -- 2997.4200 3033.0813 3040.2300 Red. masses -- 1.0813 1.0835 1.0827 Frc consts -- 5.7238 5.8729 5.8962 IR Inten -- 8.5663 23.9713 12.9716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.06 0.05 -0.03 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 6 -0.00 0.03 -0.08 -0.00 0.01 -0.01 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 0.05 -0.32 0.92 0.01 -0.06 0.17 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 -0.22 -0.16 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.03 17 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.01 -0.03 -0.02 -0.00 -0.02 -0.01 -0.02 -0.13 -0.11 19 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.16 0.04 0.92 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 21 1 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 23 1 -0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.00 24 1 0.01 -0.01 0.01 -0.03 0.02 -0.02 -0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 0.01 0.07 0.03 -0.00 -0.00 -0.00 26 1 -0.13 0.11 -0.07 0.68 -0.60 0.36 -0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 3061.8652 3063.9686 3067.1825 Red. masses -- 1.0686 1.0455 1.0804 Frc consts -- 5.9023 5.7826 5.9882 IR Inten -- 52.8891 32.8449 20.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.02 5 6 0.00 0.03 0.02 -0.00 -0.01 -0.00 -0.01 -0.06 -0.04 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.01 0.04 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.04 -0.04 -0.03 -0.00 0.00 0.00 0.02 -0.01 -0.01 15 1 -0.26 0.63 0.46 0.01 -0.01 -0.01 -0.10 0.25 0.18 16 1 -0.25 -0.20 -0.11 0.00 0.00 0.00 -0.11 -0.08 -0.05 17 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.05 -0.32 -0.25 0.01 0.07 0.05 0.12 0.69 0.54 19 1 -0.03 0.01 0.21 -0.00 0.00 0.01 -0.05 0.01 0.27 20 1 0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 21 1 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 22 6 0.00 -0.00 -0.00 0.01 -0.03 -0.05 -0.00 0.00 0.00 23 1 -0.02 -0.01 0.00 -0.36 -0.15 0.05 0.03 0.01 -0.00 24 1 0.01 -0.01 0.01 0.23 -0.21 0.15 -0.02 0.02 -0.01 25 1 0.00 0.04 0.02 0.04 0.77 0.34 -0.00 -0.06 -0.03 26 1 -0.00 0.00 -0.00 -0.04 0.04 -0.02 0.01 -0.01 0.01 67 68 69 A A A Frequencies -- 3127.7908 3138.4594 3146.8062 Red. masses -- 1.1036 1.0914 1.0844 Frc consts -- 6.3614 6.3340 6.3268 IR Inten -- 20.0246 14.4251 8.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.02 3 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.01 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.05 -0.07 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.13 0.28 0.20 -0.00 0.00 0.00 -0.00 0.01 0.01 16 1 0.71 0.50 0.30 0.01 0.01 0.00 0.06 0.04 0.02 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 -0.00 -0.02 20 1 -0.07 -0.04 0.01 0.01 0.01 -0.00 0.66 0.40 -0.07 21 1 0.00 0.02 0.01 -0.00 -0.03 -0.01 -0.05 -0.59 -0.18 22 6 0.00 0.00 -0.00 -0.03 -0.08 0.01 0.00 0.00 0.00 23 1 -0.01 -0.00 0.00 0.69 0.26 -0.10 -0.02 -0.01 0.00 24 1 0.00 -0.00 0.00 -0.30 0.25 -0.21 0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 0.02 0.45 0.21 -0.00 -0.03 -0.01 26 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.02 -0.01 0.01 70 71 72 A A A Frequencies -- 3169.1728 3175.6523 3679.4637 Red. masses -- 1.0959 1.1025 1.0639 Frc consts -- 6.4851 6.5509 8.4866 IR Inten -- 40.1170 10.2313 58.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.07 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.05 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.77 0.63 -0.03 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.53 0.32 -0.06 -0.03 -0.02 0.00 0.00 0.00 -0.00 21 1 0.06 0.74 0.23 -0.00 -0.05 -0.02 0.00 0.00 0.00 22 6 -0.01 0.00 -0.00 -0.08 0.03 -0.02 -0.00 0.00 0.00 23 1 0.03 0.01 -0.00 0.50 0.21 -0.08 -0.00 -0.00 -0.00 24 1 0.03 -0.03 0.02 0.54 -0.50 0.38 0.00 -0.00 0.00 25 1 -0.00 0.02 0.01 -0.02 -0.07 -0.03 0.00 0.00 0.00 26 1 -0.02 0.02 -0.01 0.04 -0.04 0.03 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 196.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1714.068390 2784.794171 3378.354143 X 0.999566 -0.009536 -0.027859 Y 0.011085 0.998371 0.055969 Z 0.027280 -0.056254 0.998044 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05053 0.03110 0.02564 Rotational constants (GHZ): 1.05290 0.64807 0.53421 Zero-point vibrational energy 557945.9 (Joules/Mol) 133.35228 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.47 119.22 149.12 200.22 235.04 (Kelvin) 272.58 314.02 356.30 390.10 443.27 508.94 583.16 674.69 707.76 733.75 787.32 818.38 917.00 975.65 1009.61 1035.66 1044.82 1121.15 1174.01 1182.07 1221.05 1289.00 1370.78 1400.52 1437.65 1451.70 1470.77 1489.80 1544.67 1578.47 1594.75 1635.71 1661.05 1698.44 1736.22 1764.25 1792.59 1818.88 1842.21 1892.61 1896.31 1940.52 1969.16 1990.15 1993.25 2020.62 2034.01 2060.34 2085.27 2197.56 2211.62 2224.50 2491.87 2646.53 2699.31 4312.62 4363.93 4374.21 4405.34 4408.37 4412.99 4500.19 4515.54 4527.55 4559.73 4569.06 5293.93 Zero-point correction= 0.212510 (Hartree/Particle) Thermal correction to Energy= 0.224627 Thermal correction to Enthalpy= 0.225571 Thermal correction to Gibbs Free Energy= 0.174025 Sum of electronic and zero-point Energies= -688.975455 Sum of electronic and thermal Energies= -688.963338 Sum of electronic and thermal Enthalpies= -688.962394 Sum of electronic and thermal Free Energies= -689.013940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.955 46.924 108.488 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.156 Vibrational 139.178 40.963 35.607 Vibration 1 0.595 1.980 5.129 Vibration 2 0.600 1.961 3.822 Vibration 3 0.605 1.946 3.385 Vibration 4 0.615 1.914 2.815 Vibration 5 0.623 1.887 2.511 Vibration 6 0.633 1.854 2.233 Vibration 7 0.646 1.813 1.974 Vibration 8 0.661 1.767 1.747 Vibration 9 0.675 1.726 1.589 Vibration 10 0.698 1.658 1.373 Vibration 11 0.730 1.568 1.150 Vibration 12 0.770 1.459 0.943 Vibration 13 0.826 1.319 0.741 Vibration 14 0.848 1.268 0.679 Vibration 15 0.865 1.228 0.634 Vibration 16 0.902 1.146 0.550 Vibration 17 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.900187D-80 -80.045667 -184.311960 Total V=0 0.503776D+18 17.702238 40.760908 Vib (Bot) 0.580285D-94 -94.236358 -216.987234 Vib (Bot) 1 0.484185D+01 0.685011 1.577297 Vib (Bot) 2 0.248415D+01 0.395179 0.909932 Vib (Bot) 3 0.197866D+01 0.296371 0.682421 Vib (Bot) 4 0.146147D+01 0.164791 0.379445 Vib (Bot) 5 0.123625D+01 0.092107 0.212084 Vib (Bot) 6 0.105662D+01 0.023920 0.055077 Vib (Bot) 7 0.906953D+00 -0.042415 -0.097664 Vib (Bot) 8 0.789007D+00 -0.102919 -0.236980 Vib (Bot) 9 0.712381D+00 -0.147288 -0.339143 Vib (Bot) 10 0.614442D+00 -0.211519 -0.487042 Vib (Bot) 11 0.520308D+00 -0.283740 -0.653335 Vib (Bot) 12 0.438029D+00 -0.358497 -0.825470 Vib (Bot) 13 0.360020D+00 -0.443674 -1.021597 Vib (Bot) 14 0.336497D+00 -0.473019 -1.089166 Vib (Bot) 15 0.319406D+00 -0.495656 -1.141291 Vib (Bot) 16 0.287548D+00 -0.541290 -1.246366 Vib (Bot) 17 0.270897D+00 -0.567196 -1.306016 Vib (V=0) 0.324748D+04 3.511546 8.085634 Vib (V=0) 1 0.536760D+01 0.729780 1.680381 Vib (V=0) 2 0.303397D+01 0.482012 1.109873 Vib (V=0) 3 0.254086D+01 0.404980 0.932502 Vib (V=0) 4 0.204464D+01 0.310616 0.715220 Vib (V=0) 5 0.183354D+01 0.263289 0.606246 Vib (V=0) 6 0.166895D+01 0.222444 0.512196 Vib (V=0) 7 0.153565D+01 0.186291 0.428952 Vib (V=0) 8 0.143409D+01 0.156578 0.360533 Vib (V=0) 9 0.137034D+01 0.136827 0.315057 Vib (V=0) 10 0.129217D+01 0.111321 0.256325 Vib (V=0) 11 0.122161D+01 0.086932 0.200169 Vib (V=0) 12 0.116473D+01 0.066226 0.152492 Vib (V=0) 13 0.111613D+01 0.047714 0.109866 Vib (V=0) 14 0.110269D+01 0.042452 0.097749 Vib (V=0) 15 0.109331D+01 0.038745 0.089213 Vib (V=0) 16 0.107679D+01 0.032130 0.073982 Vib (V=0) 17 0.106867D+01 0.028843 0.066415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107915D+09 8.033082 18.496856 Rotational 0.143750D+07 6.157609 14.178418 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004909 -0.000005879 0.000001350 2 6 -0.000003020 -0.000002189 -0.000002583 3 6 0.000004227 -0.000000644 0.000001033 4 6 -0.000000884 0.000002287 -0.000002238 5 6 0.000001530 0.000006971 0.000002942 6 6 0.000008900 -0.000000891 0.000004744 7 6 0.000005230 0.000004027 -0.000013523 8 8 -0.000007819 0.000000749 0.000002500 9 8 -0.000002224 -0.000000684 0.000004172 10 1 0.000002156 -0.000001612 0.000001045 11 1 -0.000005699 -0.000002312 -0.000001977 12 6 -0.000015835 0.000005182 -0.000026940 13 8 0.000006320 -0.000007931 0.000020950 14 6 0.000002007 -0.000003539 -0.000005413 15 1 0.000001355 0.000003560 0.000000891 16 1 0.000001424 0.000001332 -0.000001409 17 8 0.000005260 0.000003837 0.000010302 18 1 -0.000000091 0.000000758 0.000001134 19 1 0.000000944 -0.000000641 0.000000127 20 1 -0.000000688 0.000000997 0.000000016 21 1 0.000000682 -0.000000766 0.000001293 22 6 0.000000882 0.000001851 0.000000343 23 1 -0.000000632 -0.000002722 0.000000829 24 1 -0.000000726 -0.000000850 0.000000539 25 1 0.000000900 -0.000001131 0.000001048 26 1 0.000000712 0.000000240 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026940 RMS 0.000005580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019033 RMS 0.000002493 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00141 0.00216 0.00417 0.00535 0.00842 Eigenvalues --- 0.01129 0.01385 0.01787 0.02205 0.02241 Eigenvalues --- 0.03117 0.03209 0.03708 0.03892 0.04087 Eigenvalues --- 0.04387 0.04588 0.04686 0.04732 0.04926 Eigenvalues --- 0.05015 0.05248 0.05305 0.05515 0.05756 Eigenvalues --- 0.05926 0.06921 0.08774 0.09773 0.10401 Eigenvalues --- 0.11087 0.12005 0.12488 0.12694 0.14863 Eigenvalues --- 0.15127 0.15518 0.16155 0.17015 0.18252 Eigenvalues --- 0.19729 0.20001 0.21182 0.21503 0.22524 Eigenvalues --- 0.24096 0.24237 0.25550 0.27165 0.27763 Eigenvalues --- 0.28480 0.28963 0.30421 0.30878 0.32008 Eigenvalues --- 0.32916 0.33093 0.33379 0.33623 0.33824 Eigenvalues --- 0.34832 0.34949 0.35274 0.35352 0.35570 Eigenvalues --- 0.35939 0.36492 0.40385 0.49400 0.58606 Eigenvalues --- 0.89173 0.91043 Angle between quadratic step and forces= 68.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 -0.00000 0.00000 0.00000 0.00000 2.85914 R2 2.93348 0.00001 0.00000 0.00003 0.00003 2.93351 R3 2.92046 -0.00000 0.00000 -0.00001 -0.00001 2.92045 R4 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 R5 2.52594 0.00000 0.00000 0.00001 0.00001 2.52595 R6 2.05912 -0.00000 0.00000 -0.00000 -0.00000 2.05912 R7 2.85379 -0.00000 0.00000 -0.00000 -0.00000 2.85379 R8 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R9 2.90414 -0.00000 0.00000 -0.00001 -0.00001 2.90412 R10 2.92092 0.00000 0.00000 0.00001 0.00001 2.92093 R11 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 R12 2.90339 -0.00000 0.00000 -0.00002 -0.00002 2.90337 R13 2.89380 0.00000 0.00000 0.00001 0.00001 2.89381 R14 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 R15 2.87828 0.00001 0.00000 0.00002 0.00002 2.87829 R16 2.08327 -0.00000 0.00000 -0.00001 -0.00001 2.08327 R17 2.28710 -0.00001 0.00000 -0.00001 -0.00001 2.28709 R18 2.56231 -0.00000 0.00000 -0.00001 -0.00001 2.56230 R19 1.84488 -0.00000 0.00000 0.00000 0.00000 1.84488 R20 2.57589 0.00002 0.00000 0.00007 0.00007 2.57596 R21 2.27464 -0.00001 0.00000 -0.00002 -0.00002 2.27462 R22 2.72128 -0.00000 0.00000 -0.00003 -0.00003 2.72125 R23 2.07239 0.00000 0.00000 0.00001 0.00001 2.07239 R24 2.06539 -0.00000 0.00000 -0.00000 -0.00000 2.06539 R25 2.06426 -0.00000 0.00000 -0.00000 -0.00000 2.06426 R26 2.06188 -0.00000 0.00000 -0.00000 -0.00000 2.06188 R27 2.07218 -0.00000 0.00000 0.00000 0.00000 2.07218 A1 1.90249 -0.00000 0.00000 -0.00002 -0.00002 1.90247 A2 1.92193 -0.00000 0.00000 -0.00000 -0.00000 1.92193 A3 1.87607 0.00000 0.00000 0.00001 0.00001 1.87607 A4 2.04596 0.00000 0.00000 0.00005 0.00005 2.04601 A5 1.85519 -0.00000 0.00000 -0.00004 -0.00004 1.85515 A6 1.85370 -0.00000 0.00000 -0.00000 -0.00000 1.85370 A7 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 A8 2.01729 0.00000 0.00000 0.00001 0.00001 2.01730 A9 2.07436 -0.00000 0.00000 -0.00001 -0.00001 2.07435 A10 2.17612 0.00000 0.00000 0.00001 0.00001 2.17612 A11 2.08295 -0.00000 0.00000 -0.00001 -0.00001 2.08293 A12 2.02406 0.00000 0.00000 0.00001 0.00001 2.02406 A13 1.95235 -0.00000 0.00000 -0.00000 -0.00000 1.95235 A14 1.96410 -0.00000 0.00000 -0.00000 -0.00000 1.96410 A15 1.91583 0.00000 0.00000 0.00002 0.00002 1.91584 A16 1.76360 0.00000 0.00000 -0.00001 -0.00001 1.76359 A17 1.95638 -0.00000 0.00000 0.00001 0.00001 1.95639 A18 1.90759 -0.00000 0.00000 -0.00001 -0.00001 1.90757 A19 1.98404 0.00000 0.00000 0.00001 0.00001 1.98405 A20 1.79965 -0.00000 0.00000 -0.00000 -0.00000 1.79965 A21 1.92837 -0.00000 0.00000 0.00000 0.00000 1.92837 A22 2.01842 -0.00000 0.00000 -0.00006 -0.00006 2.01835 A23 1.88506 0.00000 0.00000 0.00003 0.00003 1.88509 A24 1.84264 0.00000 0.00000 0.00002 0.00002 1.84265 A25 1.99255 -0.00000 0.00000 -0.00000 -0.00000 1.99255 A26 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 A27 1.83280 -0.00000 0.00000 -0.00005 -0.00005 1.83275 A28 1.93412 0.00000 0.00000 0.00002 0.00002 1.93415 A29 1.83130 0.00000 0.00000 0.00004 0.00004 1.83134 A30 1.79484 -0.00000 0.00000 -0.00001 -0.00001 1.79482 A31 2.17800 0.00000 0.00000 0.00000 0.00000 2.17800 A32 1.96747 -0.00000 0.00000 -0.00001 -0.00001 1.96746 A33 2.13363 0.00000 0.00000 0.00000 0.00000 2.13364 A34 1.84534 -0.00001 0.00000 -0.00003 -0.00003 1.84530 A35 1.90588 -0.00000 0.00000 -0.00000 -0.00000 1.90588 A36 2.24356 0.00000 0.00000 0.00003 0.00003 2.24359 A37 2.13363 -0.00000 0.00000 -0.00002 -0.00002 2.13361 A38 1.93316 -0.00000 0.00000 -0.00003 -0.00003 1.93314 A39 1.85134 0.00000 0.00000 0.00000 0.00000 1.85135 A40 1.94917 -0.00000 0.00000 -0.00002 -0.00002 1.94914 A41 1.98516 -0.00000 0.00000 -0.00001 -0.00001 1.98515 A42 1.89335 0.00000 0.00000 0.00003 0.00003 1.89339 A43 1.87796 -0.00000 0.00000 0.00000 0.00000 1.87796 A44 1.90294 0.00000 0.00000 -0.00001 -0.00001 1.90294 A45 1.93520 0.00000 0.00000 0.00003 0.00003 1.93523 A46 1.96093 0.00000 0.00000 0.00001 0.00001 1.96094 A47 1.90425 -0.00000 0.00000 -0.00002 -0.00002 1.90423 A48 1.89164 -0.00000 0.00000 -0.00000 -0.00000 1.89164 A49 1.88447 -0.00000 0.00000 -0.00000 -0.00000 1.88446 A50 1.88519 -0.00000 0.00000 -0.00002 -0.00002 1.88518 D1 -0.28963 -0.00000 0.00000 -0.00001 -0.00001 -0.28964 D2 2.87579 -0.00000 0.00000 -0.00003 -0.00003 2.87576 D3 1.97757 0.00000 0.00000 0.00004 0.00004 1.97761 D4 -1.14019 0.00000 0.00000 0.00002 0.00002 -1.14017 D5 -2.29351 0.00000 0.00000 0.00004 0.00004 -2.29346 D6 0.87192 0.00000 0.00000 0.00002 0.00002 0.87194 D7 0.74929 -0.00000 0.00000 0.00003 0.00003 0.74931 D8 3.05611 0.00000 0.00000 0.00006 0.00006 3.05617 D9 -1.24682 -0.00000 0.00000 0.00001 0.00001 -1.24681 D10 -1.44801 0.00000 0.00000 0.00000 0.00000 -1.44800 D11 0.85882 0.00000 0.00000 0.00004 0.00004 0.85885 D12 2.83907 -0.00000 0.00000 -0.00001 -0.00001 2.83906 D13 2.76663 -0.00000 0.00000 0.00001 0.00001 2.76664 D14 -1.20973 0.00000 0.00000 0.00004 0.00004 -1.20969 D15 0.77053 -0.00000 0.00000 -0.00001 -0.00001 0.77051 D16 3.06511 -0.00000 0.00000 0.00008 0.00008 3.06520 D17 -1.09831 0.00000 0.00000 0.00011 0.00011 -1.09820 D18 0.99182 -0.00000 0.00000 0.00008 0.00008 0.99191 D19 -1.03042 -0.00000 0.00000 0.00009 0.00009 -1.03033 D20 1.08934 0.00000 0.00000 0.00012 0.00012 1.08946 D21 -3.10371 -0.00000 0.00000 0.00010 0.00010 -3.10362 D22 1.03892 -0.00000 0.00000 0.00008 0.00008 1.03900 D23 -3.12450 0.00000 0.00000 0.00010 0.00010 -3.12440 D24 -1.03437 -0.00000 0.00000 0.00008 0.00008 -1.03429 D25 -0.00671 0.00000 0.00000 -0.00004 -0.00004 -0.00674 D26 -3.13514 0.00000 0.00000 -0.00003 -0.00003 -3.13517 D27 3.11034 0.00000 0.00000 -0.00001 -0.00001 3.11033 D28 -0.01809 0.00000 0.00000 -0.00001 -0.00001 -0.01810 D29 -0.15038 0.00000 0.00000 0.00006 0.00006 -0.15032 D30 -2.12180 -0.00000 0.00000 0.00007 0.00007 -2.12173 D31 2.03280 0.00000 0.00000 0.00008 0.00008 2.03288 D32 2.97846 0.00000 0.00000 0.00006 0.00006 2.97851 D33 1.00703 -0.00000 0.00000 0.00007 0.00007 1.00710 D34 -1.12155 0.00000 0.00000 0.00008 0.00008 -1.12147 D35 0.61210 -0.00000 0.00000 -0.00003 -0.00003 0.61207 D36 -1.58653 0.00000 0.00000 0.00004 0.00004 -1.58649 D37 2.73461 0.00000 0.00000 0.00002 0.00002 2.73463 D38 2.70542 -0.00000 0.00000 -0.00004 -0.00004 2.70537 D39 0.50678 0.00000 0.00000 0.00003 0.00003 0.50681 D40 -1.45526 -0.00000 0.00000 0.00001 0.00001 -1.45525 D41 -1.54846 -0.00000 0.00000 -0.00006 -0.00006 -1.54852 D42 2.53610 0.00000 0.00000 0.00001 0.00001 2.53611 D43 0.57406 -0.00000 0.00000 -0.00001 -0.00001 0.57405 D44 1.56679 -0.00000 0.00000 -0.00009 -0.00009 1.56670 D45 -2.65682 0.00000 0.00000 -0.00007 -0.00007 -2.65689 D46 -0.49384 -0.00000 0.00000 -0.00010 -0.00010 -0.49394 D47 -0.51812 -0.00000 0.00000 -0.00008 -0.00008 -0.51820 D48 1.54146 0.00000 0.00000 -0.00006 -0.00006 1.54140 D49 -2.57875 -0.00000 0.00000 -0.00009 -0.00009 -2.57884 D50 -2.58315 -0.00000 0.00000 -0.00009 -0.00009 -2.58324 D51 -0.52358 0.00000 0.00000 -0.00006 -0.00006 -0.52364 D52 1.63940 -0.00000 0.00000 -0.00009 -0.00009 1.63931 D53 -0.95423 0.00000 0.00000 -0.00001 -0.00001 -0.95424 D54 2.96829 -0.00000 0.00000 -0.00003 -0.00003 2.96826 D55 1.04277 -0.00000 0.00000 -0.00005 -0.00005 1.04272 D56 1.12329 -0.00000 0.00000 -0.00005 -0.00005 1.12323 D57 -1.23738 -0.00000 0.00000 -0.00007 -0.00007 -1.23745 D58 3.12028 -0.00000 0.00000 -0.00009 -0.00009 3.12019 D59 -3.10067 0.00000 0.00000 -0.00005 -0.00005 -3.10071 D60 0.82185 -0.00000 0.00000 -0.00006 -0.00006 0.82179 D61 -1.10367 -0.00000 0.00000 -0.00008 -0.00008 -1.10375 D62 -0.34793 0.00000 0.00000 0.00003 0.00003 -0.34790 D63 2.80946 0.00000 0.00000 0.00004 0.00004 2.80950 D64 -2.52430 -0.00000 0.00000 0.00006 0.00006 -2.52424 D65 0.63310 -0.00000 0.00000 0.00007 0.00007 0.63317 D66 1.67623 -0.00000 0.00000 0.00004 0.00004 1.67627 D67 -1.44956 -0.00000 0.00000 0.00005 0.00005 -1.44951 D68 -2.74823 -0.00000 0.00000 -0.00004 -0.00004 -2.74826 D69 0.48881 -0.00000 0.00000 -0.00005 -0.00005 0.48876 D70 -0.41538 -0.00000 0.00000 -0.00002 -0.00002 -0.41540 D71 2.82166 -0.00000 0.00000 -0.00003 -0.00003 2.82163 D72 1.53362 0.00000 0.00000 0.00003 0.00003 1.53366 D73 -1.51252 0.00000 0.00000 0.00002 0.00002 -1.51251 D74 3.08346 0.00000 0.00000 0.00002 0.00002 3.08349 D75 0.03454 0.00000 0.00000 0.00001 0.00001 0.03455 D76 0.01415 -0.00000 0.00000 -0.00008 -0.00008 0.01407 D77 3.14113 -0.00000 0.00000 -0.00009 -0.00009 3.14104 D78 0.32809 0.00000 0.00000 0.00010 0.00010 0.32819 D79 -1.76821 0.00000 0.00000 0.00011 0.00011 -1.76810 D80 2.45862 -0.00000 0.00000 0.00010 0.00010 2.45872 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.191645D-09 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(1,6) 1.5523 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5454 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3367 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5102 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0899 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5368 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5457 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0982 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R13 R(5,12) 1.5313 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5231 -DE/DX = 0.0 ! ! R16 R(6,11) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.2103 -DE/DX = 0.0 ! ! R18 R(7,9) 1.3559 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9763 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3631 -DE/DX = 0.0 ! ! R21 R(12,17) 1.2037 -DE/DX = 0.0 ! ! R22 R(13,14) 1.44 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R24 R(14,16) 1.093 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0924 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0911 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.0046 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.1186 -DE/DX = 0.0 ! ! A3 A(2,1,26) 107.4906 -DE/DX = 0.0 ! ! A4 A(6,1,22) 117.2247 -DE/DX = 0.0 ! ! A5 A(6,1,26) 106.2944 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.2092 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5522 -DE/DX = 0.0 ! ! A8 A(1,2,21) 115.5822 -DE/DX = 0.0 ! ! A9 A(3,2,21) 118.852 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.6822 -DE/DX = 0.0 ! ! A11 A(2,3,20) 119.344 -DE/DX = 0.0 ! ! A12 A(4,3,20) 115.9698 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8615 -DE/DX = 0.0 ! ! A14 A(3,4,14) 112.5349 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.7688 -DE/DX = 0.0 ! ! A16 A(5,4,14) 101.0466 -DE/DX = 0.0 ! ! A17 A(5,4,19) 112.0922 -DE/DX = 0.0 ! ! A18 A(14,4,19) 109.2966 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.6769 -DE/DX = 0.0 ! ! A20 A(4,5,12) 103.1123 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.4873 -DE/DX = 0.0 ! ! A22 A(6,5,12) 115.6467 -DE/DX = 0.0 ! ! A23 A(6,5,18) 108.006 -DE/DX = 0.0 ! ! A24 A(12,5,18) 105.5752 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.165 -DE/DX = 0.0 ! ! A26 A(1,6,7) 117.4024 -DE/DX = 0.0 ! ! A27 A(1,6,11) 105.0119 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8172 -DE/DX = 0.0 ! ! A29 A(5,6,11) 104.9257 -DE/DX = 0.0 ! ! A30 A(7,6,11) 102.8365 -DE/DX = 0.0 ! ! A31 A(6,7,8) 124.7902 -DE/DX = 0.0 ! ! A32 A(6,7,9) 112.7278 -DE/DX = 0.0 ! ! A33 A(8,7,9) 122.2482 -DE/DX = 0.0 ! ! A34 A(7,9,10) 105.7299 -DE/DX = 0.0 ! ! A35 A(5,12,13) 109.1991 -DE/DX = 0.0 ! ! A36 A(5,12,17) 128.5466 -DE/DX = 0.0 ! ! A37 A(13,12,17) 122.2481 -DE/DX = 0.0 ! ! A38 A(12,13,14) 110.7619 -DE/DX = 0.0 ! ! A39 A(4,14,13) 106.0742 -DE/DX = 0.0 ! ! A40 A(4,14,15) 111.6789 -DE/DX = 0.0 ! ! A41 A(4,14,16) 113.7412 -DE/DX = 0.0 ! ! A42 A(13,14,15) 108.4812 -DE/DX = 0.0 ! ! A43 A(13,14,16) 107.5991 -DE/DX = 0.0 ! ! A44 A(15,14,16) 109.0306 -DE/DX = 0.0 ! ! A45 A(1,22,23) 110.8788 -DE/DX = 0.0 ! ! A46 A(1,22,24) 112.353 -DE/DX = 0.0 ! ! A47 A(1,22,25) 109.1057 -DE/DX = 0.0 ! ! A48 A(23,22,24) 108.383 -DE/DX = 0.0 ! ! A49 A(23,22,25) 107.9719 -DE/DX = 0.0 ! ! A50 A(24,22,25) 108.0137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -16.5947 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 164.7708 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 113.3063 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -65.3282 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -131.4082 -DE/DX = 0.0 ! ! D6 D(26,1,2,21) 49.9573 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 42.931 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 175.1022 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -71.4375 -DE/DX = 0.0 ! ! D10 D(22,1,6,5) -82.9647 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) 49.2066 -DE/DX = 0.0 ! ! D12 D(22,1,6,11) 162.6668 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 158.5165 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -69.3122 -DE/DX = 0.0 ! ! D15 D(26,1,6,11) 44.148 -DE/DX = 0.0 ! ! D16 D(2,1,22,23) 175.6181 -DE/DX = 0.0 ! ! D17 D(2,1,22,24) -62.9284 -DE/DX = 0.0 ! ! D18 D(2,1,22,25) 56.8273 -DE/DX = 0.0 ! ! D19 D(6,1,22,23) -59.0387 -DE/DX = 0.0 ! ! D20 D(6,1,22,24) 62.4148 -DE/DX = 0.0 ! ! D21 D(6,1,22,25) -177.8296 -DE/DX = 0.0 ! ! D22 D(26,1,22,23) 59.5258 -DE/DX = 0.0 ! ! D23 D(26,1,22,24) -179.0207 -DE/DX = 0.0 ! ! D24 D(26,1,22,25) -59.2651 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.3842 -DE/DX = 0.0 ! ! D26 D(1,2,3,20) -179.6302 -DE/DX = 0.0 ! ! D27 D(21,2,3,4) 178.2096 -DE/DX = 0.0 ! ! D28 D(21,2,3,20) -1.0364 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -8.616 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -121.5702 -DE/DX = 0.0 ! ! D31 D(2,3,4,19) 116.471 -DE/DX = 0.0 ! ! D32 D(20,3,4,5) 170.6529 -DE/DX = 0.0 ! ! D33 D(20,3,4,14) 57.6987 -DE/DX = 0.0 ! ! D34 D(20,3,4,19) -64.2601 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 35.0708 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) -90.9015 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) 156.6819 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 155.0089 -DE/DX = 0.0 ! ! D39 D(14,4,5,12) 29.0366 -DE/DX = 0.0 ! ! D40 D(14,4,5,18) -83.38 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) -88.7201 -DE/DX = 0.0 ! ! D42 D(19,4,5,12) 145.3076 -DE/DX = 0.0 ! ! D43 D(19,4,5,18) 32.891 -DE/DX = 0.0 ! ! D44 D(3,4,14,13) 89.7704 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) -152.2248 -DE/DX = 0.0 ! ! D46 D(3,4,14,16) -28.2951 -DE/DX = 0.0 ! ! D47 D(5,4,14,13) -29.6859 -DE/DX = 0.0 ! ! D48 D(5,4,14,15) 88.3189 -DE/DX = 0.0 ! ! D49 D(5,4,14,16) -147.7515 -DE/DX = 0.0 ! ! D50 D(19,4,14,13) -148.0037 -DE/DX = 0.0 ! ! D51 D(19,4,14,15) -29.9989 -DE/DX = 0.0 ! ! D52 D(19,4,14,16) 93.9308 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -54.6732 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) 170.0704 -DE/DX = 0.0 ! ! D55 D(4,5,6,11) 59.7461 -DE/DX = 0.0 ! ! D56 D(12,5,6,1) 64.3597 -DE/DX = 0.0 ! ! D57 D(12,5,6,7) -70.8967 -DE/DX = 0.0 ! ! D58 D(12,5,6,11) 178.779 -DE/DX = 0.0 ! ! D59 D(18,5,6,1) -177.6551 -DE/DX = 0.0 ! ! D60 D(18,5,6,7) 47.0885 -DE/DX = 0.0 ! ! D61 D(18,5,6,11) -63.2358 -DE/DX = 0.0 ! ! D62 D(4,5,12,13) -19.9351 -DE/DX = 0.0 ! ! D63 D(4,5,12,17) 160.9704 -DE/DX = 0.0 ! ! D64 D(6,5,12,13) -144.6315 -DE/DX = 0.0 ! ! D65 D(6,5,12,17) 36.274 -DE/DX = 0.0 ! ! D66 D(18,5,12,13) 96.0411 -DE/DX = 0.0 ! ! D67 D(18,5,12,17) -83.0534 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -157.4618 -DE/DX = 0.0 ! ! D69 D(1,6,7,9) 28.0068 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) -23.7995 -DE/DX = 0.0 ! ! D71 D(5,6,7,9) 161.6692 -DE/DX = 0.0 ! ! D72 D(11,6,7,8) 87.8701 -DE/DX = 0.0 ! ! D73 D(11,6,7,9) -86.6612 -DE/DX = 0.0 ! ! D74 D(6,7,9,10) 176.6695 -DE/DX = 0.0 ! ! D75 D(8,7,9,10) 1.9793 -DE/DX = 0.0 ! ! D76 D(5,12,13,14) 0.8108 -DE/DX = 0.0 ! ! D77 D(17,12,13,14) 179.9735 -DE/DX = 0.0 ! ! D78 D(12,13,14,4) 18.798 -DE/DX = 0.0 ! ! D79 D(12,13,14,15) -101.311 -DE/DX = 0.0 ! ! D80 D(12,13,14,16) 140.8684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.179635D+01 0.456587D+01 0.152301D+02 x -0.496720D+00 -0.126254D+01 -0.421137D+01 y 0.136714D+01 0.347493D+01 0.115911D+02 z 0.105407D+01 0.267918D+01 0.893677D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.104673D+03 0.155109D+02 0.172582D+02 aniso 0.421700D+02 0.624895D+01 0.695289D+01 xx 0.111724D+03 0.165557D+02 0.184207D+02 yx -0.135267D+01 -0.200445D+00 -0.223025D+00 yy 0.806460D+02 0.119505D+02 0.132967D+02 zx 0.115353D+02 0.170935D+01 0.190191D+01 zy -0.526787D+00 -0.780618D-01 -0.868555D-01 zz 0.121649D+03 0.180266D+02 0.200573D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00925545 0.01628636 0.02197017 6 0.81347733 -2.17676965 1.66156448 6 3.18867843 -2.98793099 1.94585412 6 5.46077893 -1.84537472 0.65114566 6 4.69321236 0.11306552 -1.35119190 6 2.33660057 1.65041355 -0.63521945 6 1.95390618 3.84462448 -2.45825512 8 3.61023781 4.80748602 -3.70736201 8 -0.42858996 4.78503706 -2.38921499 1 -0.43042525 6.22756911 -3.53929562 1 2.84168976 2.60949144 1.14385024 6 4.47164818 -1.46795395 -3.76477429 8 5.78640343 -3.66247064 -3.46357227 6 6.90772872 -3.78305483 -0.98699430 1 8.91606558 -3.29879511 -1.15089299 1 6.73673776 -5.72966025 -0.31817169 8 3.37738031 -0.96370279 -5.69409636 1 6.24558505 1.44349909 -1.69764359 1 6.74937562 -1.04805328 2.06902614 1 3.56487319 -4.59987452 3.17154970 1 -0.70011629 -3.17128352 2.64133579 6 -1.63200050 -0.94868248 -2.20617229 1 -2.36026573 0.62747042 -3.32265873 1 -0.57749672 -2.20096584 -3.45962531 1 -3.25076128 -2.00466823 -1.45889823 1 -1.25466347 1.21916916 1.16768916 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.179635D+01 0.456587D+01 0.152301D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.179635D+01 0.456587D+01 0.152301D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.104673D+03 0.155109D+02 0.172582D+02 aniso 0.421700D+02 0.624895D+01 0.695289D+01 xx 0.117628D+03 0.174306D+02 0.193942D+02 yx -0.135196D+02 -0.200340D+01 -0.222909D+01 yy 0.102895D+03 0.152475D+02 0.169652D+02 zx 0.295205D+01 0.437449D+00 0.486728D+00 zy -0.159159D+02 -0.235850D+01 -0.262419D+01 zz 0.934958D+02 0.138546D+02 0.154154D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H12O4 isomer 3\\0,1\C,-0.0067335635,0.0136710927,-0.001091462 9\C,0.0138303074,-0.005150312,1.5116408263\C,1.111639218,0.0034815977, 2.2741567066\C,2.5256831848,0.0254243009,1.7444481032\C,2.5695182303,- 0.1768073011,0.2216408074\C,1.385673415,0.462717737,-0.5200252244\C,1. 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IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 1 hours 4 minutes 58.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 25.5 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:11:19 2020.