Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395167/Gau-2850667.inp" -scrdir="/scratch/webmo-1704971/395167/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2850668. 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 21-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ---------------- C11H10O4 lactone ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 5 A6 1 D5 0 O 8 B8 4 A7 5 D6 0 O 8 B9 4 A8 5 D7 0 H 10 B10 8 A9 4 D8 0 H 4 B11 5 A10 1 D9 0 O 3 B12 2 A11 1 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.41846 B2 1.35774 B3 1.51779 B4 1.53474 B5 1.11548 B6 1.11629 B7 1.52524 B8 1.21045 B9 1.37547 B10 0.97289 B11 1.11641 B12 1.20973 B13 1.51851 B14 1.34579 B15 1.34164 B16 1.34085 B17 1.34082 B18 1.34276 B19 1.10236 B20 1.10352 B21 1.10352 B22 1.10366 B23 1.1033 B24 1.11901 A1 111.84569 A2 109.128 A3 105.22619 A4 109.33011 A5 113.51002 A6 115.16754 A7 123.99528 A8 110.74747 A9 81.0513 A10 109.65994 A11 125.40367 A12 112.67736 A13 121.30614 A14 121.17412 A15 119.97426 A16 119.60121 A17 120.02687 A18 118.96636 A19 119.99385 A20 120.11004 A21 119.85633 A22 120.83176 A23 107.20378 D1 2.90094 D2 16.67061 D3 87.76646 D4 -150.79158 D5 152.15018 D6 3.82929 D7 -172.05242 D8 166.61025 D9 -84.3108 D10 -176.80924 D11 142.09556 D12 15.66022 D13 179.63348 D14 -0.30979 D15 0.08396 D16 0.03411 D17 -179.74299 D18 -179.87601 D19 -179.66918 D20 179.85757 D21 -0.20666 D22 -99.8158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4185 estimate D2E/DX2 ! ! R2 R(1,5) 1.5347 estimate D2E/DX2 ! ! R3 R(1,14) 1.5185 estimate D2E/DX2 ! ! R4 R(1,25) 1.119 estimate D2E/DX2 ! ! R5 R(2,3) 1.3577 estimate D2E/DX2 ! ! R6 R(3,4) 1.5178 estimate D2E/DX2 ! ! R7 R(3,13) 1.2097 estimate D2E/DX2 ! ! R8 R(4,5) 1.5313 estimate D2E/DX2 ! ! R9 R(4,8) 1.5252 estimate D2E/DX2 ! ! R10 R(4,12) 1.1164 estimate D2E/DX2 ! ! R11 R(5,6) 1.1155 estimate D2E/DX2 ! ! R12 R(5,7) 1.1163 estimate D2E/DX2 ! ! R13 R(8,9) 1.2105 estimate D2E/DX2 ! ! R14 R(8,10) 1.3755 estimate D2E/DX2 ! ! R15 R(10,11) 0.9729 estimate D2E/DX2 ! ! R16 R(14,15) 1.3458 estimate D2E/DX2 ! ! R17 R(14,19) 1.3453 estimate D2E/DX2 ! ! R18 R(15,16) 1.3416 estimate D2E/DX2 ! ! R19 R(15,24) 1.1033 estimate D2E/DX2 ! ! R20 R(16,17) 1.3409 estimate D2E/DX2 ! ! R21 R(16,23) 1.1037 estimate D2E/DX2 ! ! R22 R(17,18) 1.3408 estimate D2E/DX2 ! ! R23 R(17,22) 1.1035 estimate D2E/DX2 ! ! R24 R(18,19) 1.3428 estimate D2E/DX2 ! ! R25 R(18,21) 1.1035 estimate D2E/DX2 ! ! R26 R(19,20) 1.1024 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.2262 estimate D2E/DX2 ! ! A2 A(2,1,14) 112.6774 estimate D2E/DX2 ! ! A3 A(2,1,25) 107.2038 estimate D2E/DX2 ! ! A4 A(5,1,14) 114.5064 estimate D2E/DX2 ! ! A5 A(5,1,25) 109.4751 estimate D2E/DX2 ! ! A6 A(14,1,25) 107.5157 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.8457 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.128 estimate D2E/DX2 ! ! A9 A(2,3,13) 125.4037 estimate D2E/DX2 ! ! A10 A(4,3,13) 125.4676 estimate D2E/DX2 ! ! A11 A(3,4,5) 102.0542 estimate D2E/DX2 ! ! A12 A(3,4,8) 113.1619 estimate D2E/DX2 ! ! A13 A(3,4,12) 107.2356 estimate D2E/DX2 ! ! A14 A(5,4,8) 115.1675 estimate D2E/DX2 ! ! A15 A(5,4,12) 109.6599 estimate D2E/DX2 ! ! A16 A(8,4,12) 109.1371 estimate D2E/DX2 ! ! A17 A(1,5,4) 102.2404 estimate D2E/DX2 ! ! A18 A(1,5,6) 109.3301 estimate D2E/DX2 ! ! A19 A(1,5,7) 113.51 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.8382 estimate D2E/DX2 ! ! A21 A(4,5,7) 113.1321 estimate D2E/DX2 ! ! A22 A(6,5,7) 108.6222 estimate D2E/DX2 ! ! A23 A(4,8,9) 123.9953 estimate D2E/DX2 ! ! A24 A(4,8,10) 110.7475 estimate D2E/DX2 ! ! A25 A(9,8,10) 125.1169 estimate D2E/DX2 ! ! A26 A(8,10,11) 81.0513 estimate D2E/DX2 ! ! A27 A(1,14,15) 121.3061 estimate D2E/DX2 ! ! A28 A(1,14,19) 120.5471 estimate D2E/DX2 ! ! A29 A(15,14,19) 118.1422 estimate D2E/DX2 ! ! A30 A(14,15,16) 121.1741 estimate D2E/DX2 ! ! A31 A(14,15,24) 120.8318 estimate D2E/DX2 ! ! A32 A(16,15,24) 117.9939 estimate D2E/DX2 ! ! A33 A(15,16,17) 119.9743 estimate D2E/DX2 ! ! A34 A(15,16,23) 119.8563 estimate D2E/DX2 ! ! A35 A(17,16,23) 120.1692 estimate D2E/DX2 ! ! A36 A(16,17,18) 119.6012 estimate D2E/DX2 ! ! A37 A(16,17,22) 120.11 estimate D2E/DX2 ! ! A38 A(18,17,22) 120.2883 estimate D2E/DX2 ! ! A39 A(17,18,19) 120.0269 estimate D2E/DX2 ! ! A40 A(17,18,21) 119.9939 estimate D2E/DX2 ! ! A41 A(19,18,21) 119.9792 estimate D2E/DX2 ! ! A42 A(14,19,18) 121.0802 estimate D2E/DX2 ! ! A43 A(14,19,20) 119.9531 estimate D2E/DX2 ! ! A44 A(18,19,20) 118.9664 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 16.6706 estimate D2E/DX2 ! ! D2 D(14,1,2,3) 142.0956 estimate D2E/DX2 ! ! D3 D(25,1,2,3) -99.8158 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -28.5997 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 87.7665 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -150.7916 estimate D2E/DX2 ! ! D7 D(14,1,5,4) -152.8775 estimate D2E/DX2 ! ! D8 D(14,1,5,6) -36.5113 estimate D2E/DX2 ! ! D9 D(14,1,5,7) 84.9307 estimate D2E/DX2 ! ! D10 D(25,1,5,4) 86.3224 estimate D2E/DX2 ! ! D11 D(25,1,5,6) -157.3114 estimate D2E/DX2 ! ! D12 D(25,1,5,7) -35.8694 estimate D2E/DX2 ! ! D13 D(2,1,14,15) 15.6602 estimate D2E/DX2 ! ! D14 D(2,1,14,19) -165.1296 estimate D2E/DX2 ! ! D15 D(5,1,14,15) 135.8785 estimate D2E/DX2 ! ! D16 D(5,1,14,19) -44.9114 estimate D2E/DX2 ! ! D17 D(25,1,14,15) -102.245 estimate D2E/DX2 ! ! D18 D(25,1,14,19) 76.9652 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 2.9009 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -176.8092 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -20.9953 estimate D2E/DX2 ! ! D22 D(2,3,4,8) -145.3515 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 94.247 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 158.7147 estimate D2E/DX2 ! ! D25 D(13,3,4,8) 34.3585 estimate D2E/DX2 ! ! D26 D(13,3,4,12) -86.043 estimate D2E/DX2 ! ! D27 D(3,4,5,1) 29.1443 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -86.8542 estimate D2E/DX2 ! ! D29 D(3,4,5,7) 151.5937 estimate D2E/DX2 ! ! D30 D(8,4,5,1) 152.1502 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 36.1516 estimate D2E/DX2 ! ! D32 D(8,4,5,7) -85.4004 estimate D2E/DX2 ! ! D33 D(12,4,5,1) -84.3108 estimate D2E/DX2 ! ! D34 D(12,4,5,6) 159.6907 estimate D2E/DX2 ! ! D35 D(12,4,5,7) 38.1386 estimate D2E/DX2 ! ! D36 D(3,4,8,9) 120.7007 estimate D2E/DX2 ! ! D37 D(3,4,8,10) -55.1811 estimate D2E/DX2 ! ! D38 D(5,4,8,9) 3.8293 estimate D2E/DX2 ! ! D39 D(5,4,8,10) -172.0524 estimate D2E/DX2 ! ! D40 D(12,4,8,9) -119.9861 estimate D2E/DX2 ! ! D41 D(12,4,8,10) 64.1322 estimate D2E/DX2 ! ! D42 D(4,8,10,11) 166.6102 estimate D2E/DX2 ! ! D43 D(9,8,10,11) -9.2155 estimate D2E/DX2 ! ! D44 D(1,14,15,16) 179.6335 estimate D2E/DX2 ! ! D45 D(1,14,15,24) -0.2067 estimate D2E/DX2 ! ! D46 D(19,14,15,16) 0.4049 estimate D2E/DX2 ! ! D47 D(19,14,15,24) -179.4352 estimate D2E/DX2 ! ! D48 D(1,14,19,18) -179.5193 estimate D2E/DX2 ! ! D49 D(1,14,19,20) 0.2916 estimate D2E/DX2 ! ! D50 D(15,14,19,18) -0.2846 estimate D2E/DX2 ! ! D51 D(15,14,19,20) 179.5263 estimate D2E/DX2 ! ! D52 D(14,15,16,17) -0.3098 estimate D2E/DX2 ! ! D53 D(14,15,16,23) 179.8576 estimate D2E/DX2 ! ! D54 D(24,15,16,17) 179.5348 estimate D2E/DX2 ! ! D55 D(24,15,16,23) -0.2979 estimate D2E/DX2 ! ! D56 D(15,16,17,18) 0.084 estimate D2E/DX2 ! ! D57 D(15,16,17,22) -179.6692 estimate D2E/DX2 ! ! D58 D(23,16,17,18) 179.9161 estimate D2E/DX2 ! ! D59 D(23,16,17,22) 0.1629 estimate D2E/DX2 ! ! D60 D(16,17,18,19) 0.0341 estimate D2E/DX2 ! ! D61 D(16,17,18,21) -179.876 estimate D2E/DX2 ! ! D62 D(22,17,18,19) 179.7868 estimate D2E/DX2 ! ! D63 D(22,17,18,21) -0.1233 estimate D2E/DX2 ! ! D64 D(17,18,19,14) 0.0697 estimate D2E/DX2 ! ! D65 D(17,18,19,20) -179.743 estimate D2E/DX2 ! ! D66 D(21,18,19,14) 179.9799 estimate D2E/DX2 ! ! D67 D(21,18,19,20) 0.1671 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= 147 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.418461 3 6 0 1.260236 0.000000 1.923685 4 6 0 2.254788 0.072574 0.779440 5 6 0 1.418629 -0.424816 -0.403070 6 1 0 1.468521 -1.537703 -0.460460 7 1 0 1.748744 -0.002235 -1.382133 8 6 0 3.534075 -0.714113 1.045699 9 8 0 3.925935 -1.624316 0.350598 10 8 0 4.119877 -0.308052 2.222083 11 1 0 4.625888 -1.125964 2.075486 12 1 0 2.511152 1.149070 0.631756 13 8 0 1.544400 -0.054883 3.098280 14 6 0 -1.105529 -0.860768 -0.585448 15 6 0 -2.142120 -1.274496 0.166516 16 6 0 -3.121196 -2.028900 -0.355298 17 6 0 -3.080424 -2.378192 -1.649216 18 6 0 -2.056840 -1.970536 -2.413347 19 6 0 -1.080009 -1.217720 -1.882249 20 1 0 -0.248954 -0.888669 -2.527439 21 1 0 -2.017827 -2.252521 -3.479522 22 1 0 -3.887329 -2.994074 -2.082062 23 1 0 -3.960039 -2.358111 0.281912 24 1 0 -2.212450 -0.999739 1.232741 25 1 0 -0.182235 1.053296 -0.330971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418461 0.000000 3 C 2.299730 1.357736 0.000000 4 C 2.386810 2.344714 1.517794 0.000000 5 C 1.534745 2.347542 2.370516 1.531303 0.000000 6 H 2.175571 2.837504 2.844655 2.179119 1.115482 7 H 2.228991 3.301732 3.341718 2.221277 1.116295 8 C 3.754082 3.624720 2.539914 1.525236 2.580259 9 O 4.263131 4.380833 3.495563 2.419932 2.879826 10 O 4.691048 4.208811 2.891623 2.388441 3.768528 11 H 5.193676 4.806070 3.552246 2.956068 4.113558 12 H 2.832907 2.871437 2.134066 1.116413 2.177519 13 O 3.462300 2.282537 1.209725 2.428563 3.523085 14 C 1.518507 2.445151 3.554365 3.745100 2.568012 15 C 2.498148 2.789334 4.035840 4.639297 3.704769 16 C 3.739591 4.123654 5.339208 5.882604 4.815120 17 C 4.226668 4.955346 6.104322 6.353669 5.060636 18 C 3.733343 4.774553 5.804813 5.740934 4.302249 19 C 2.488397 3.680210 4.630844 4.457613 3.009959 20 H 2.690661 4.052386 4.783293 4.257718 2.740244 21 H 4.610049 5.756363 6.709262 6.465297 4.961279 22 H 5.330177 6.027393 7.176901 7.437616 6.129706 23 H 4.617583 4.747035 5.958807 6.691774 5.756466 24 H 2.722878 2.434935 3.679189 4.616444 4.023823 25 H 1.119011 2.050160 2.876392 2.852001 2.180087 6 7 8 9 10 6 H 0.000000 7 H 1.812641 0.000000 8 C 2.685764 3.096538 0.000000 9 O 2.589246 3.220817 1.210450 0.000000 10 O 3.967086 4.325063 1.375474 2.296220 0.000000 11 H 4.070567 4.636362 1.556321 1.927052 0.972891 12 H 3.082006 2.441826 2.165450 3.126073 2.690788 13 O 3.856053 4.485380 2.933680 3.960377 2.732197 14 C 2.664506 3.085232 4.920170 5.174438 5.957566 15 C 3.674113 4.376732 5.771151 6.080916 6.661229 16 C 4.617124 5.373833 6.927055 7.093943 7.876379 17 C 4.776240 5.388634 7.333712 7.325070 8.433076 18 C 4.053305 4.406822 6.693424 6.599458 7.899550 19 C 2.935792 3.119193 5.487829 5.496398 6.686692 20 H 2.764664 2.467446 5.206640 5.123863 6.479334 21 H 4.666939 4.863115 7.325840 7.098785 8.600039 22 H 5.782365 6.419215 8.370087 8.297057 9.479226 23 H 5.540167 6.396046 7.710243 7.920338 8.558741 24 H 4.087284 4.850117 5.756659 6.232820 6.446363 25 H 3.074905 2.438804 4.339345 4.950879 5.184547 11 12 13 14 15 11 H 0.000000 12 H 3.425236 0.000000 13 O 3.418902 2.909959 0.000000 14 C 6.324558 4.312936 4.608842 0.000000 15 C 7.033644 5.267168 4.865503 1.345787 0.000000 16 C 8.169535 6.541951 6.131210 2.341029 1.341643 17 C 8.650360 6.993579 7.023210 2.708208 2.322809 18 C 8.094552 6.314360 6.856872 2.340469 2.673469 19 C 6.944735 4.981802 5.748511 1.345273 2.308407 20 H 6.708749 4.663806 5.963224 2.122693 3.315167 21 H 8.733051 6.998934 7.796573 3.338402 3.776980 22 H 9.656599 8.091416 8.060922 3.811727 3.325479 23 H 8.857383 7.368788 6.598154 3.338050 2.119521 24 H 6.891228 5.224078 4.299641 2.133166 1.103301 25 H 5.801573 2.861879 3.996135 2.140297 3.083385 16 17 18 19 20 16 C 0.000000 17 C 1.340854 0.000000 18 C 2.317720 1.340823 0.000000 19 C 2.675077 2.324363 1.342757 0.000000 20 H 3.777313 3.317707 2.109953 1.102359 0.000000 21 H 3.320874 2.120124 1.103525 2.121697 2.428058 22 H 2.121375 1.103522 2.123222 3.328124 4.227158 23 H 1.103664 2.122117 3.322168 3.778711 4.880969 24 H 2.099252 3.310466 3.776323 3.321611 4.243419 25 H 4.258875 4.681067 4.122378 2.893091 2.932602 21 22 23 24 25 21 H 0.000000 22 H 2.449048 0.000000 23 H 4.234586 2.449103 0.000000 24 H 4.879832 4.215508 2.409007 0.000000 25 H 4.920488 5.759796 5.126903 3.283584 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.353095 0.241495 0.902124 2 8 0 -0.285378 1.403442 0.397879 3 6 0 -1.607160 1.194353 0.168490 4 6 0 -1.970874 -0.213472 0.603736 5 6 0 -0.608997 -0.913515 0.592653 6 1 0 -0.394917 -1.308947 -0.428181 7 1 0 -0.542905 -1.755766 1.322281 8 6 0 -3.037940 -0.856590 -0.276101 9 8 0 -2.875951 -1.884485 -0.894471 10 8 0 -4.160648 -0.064381 -0.338235 11 1 0 -4.363881 -0.672540 -1.069916 12 1 0 -2.351023 -0.148000 1.651389 13 8 0 -2.371209 2.000102 -0.311543 14 6 0 1.755754 0.057982 0.350095 15 6 0 2.403535 1.065998 -0.262625 16 6 0 3.645608 0.903046 -0.742943 17 6 0 4.265299 -0.278648 -0.610766 18 6 0 3.635553 -1.291969 0.001122 19 6 0 2.391581 -1.120765 0.476746 20 1 0 1.891845 -1.964351 0.980554 21 1 0 4.140255 -2.266656 0.115262 22 1 0 5.288991 -0.413528 -1.000155 23 1 0 4.155733 1.743899 -1.243755 24 1 0 1.927511 2.054103 -0.382295 25 1 0 0.441148 0.366881 2.010596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4909565 0.3220739 0.2851451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 961.9029645837 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.20D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.293538559 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0030 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19308 -19.19285 -19.15291 -19.12759 -10.34053 Alpha occ. eigenvalues -- -10.32419 -10.26495 -10.23061 -10.20933 -10.18930 Alpha occ. eigenvalues -- -10.17922 -10.17663 -10.17439 -10.17356 -10.17314 Alpha occ. eigenvalues -- -1.14701 -1.13234 -1.05460 -1.04768 -0.90245 Alpha occ. eigenvalues -- -0.84434 -0.80668 -0.77344 -0.74019 -0.68167 Alpha occ. eigenvalues -- -0.62950 -0.62158 -0.61180 -0.56923 -0.55664 Alpha occ. eigenvalues -- -0.54807 -0.53465 -0.51171 -0.49236 -0.48354 Alpha occ. eigenvalues -- -0.47998 -0.46854 -0.45228 -0.44598 -0.43865 Alpha occ. eigenvalues -- -0.43588 -0.42555 -0.40986 -0.39672 -0.38909 Alpha occ. eigenvalues -- -0.37617 -0.35828 -0.35284 -0.35200 -0.32274 Alpha occ. eigenvalues -- -0.31910 -0.29249 -0.27743 -0.27271 Alpha virt. eigenvalues -- -0.04041 -0.02610 -0.02215 -0.01594 -0.00666 Alpha virt. eigenvalues -- -0.00036 0.00908 0.01521 0.02699 0.03040 Alpha virt. eigenvalues -- 0.03451 0.03714 0.05593 0.05777 0.06222 Alpha virt. eigenvalues -- 0.06345 0.06900 0.08283 0.08668 0.09054 Alpha virt. eigenvalues -- 0.09212 0.09578 0.10109 0.10861 0.11247 Alpha virt. eigenvalues -- 0.12072 0.12151 0.12730 0.13305 0.13564 Alpha virt. eigenvalues -- 0.13981 0.14286 0.14653 0.15142 0.15403 Alpha virt. eigenvalues -- 0.15952 0.16218 0.17162 0.17481 0.17882 Alpha virt. eigenvalues -- 0.18074 0.18384 0.18861 0.19627 0.19820 Alpha virt. eigenvalues -- 0.20714 0.20940 0.21337 0.21595 0.22219 Alpha virt. eigenvalues -- 0.22399 0.22712 0.23069 0.23810 0.24209 Alpha virt. eigenvalues -- 0.24719 0.25103 0.25786 0.26340 0.26548 Alpha virt. eigenvalues -- 0.26710 0.27109 0.27640 0.28253 0.28693 Alpha virt. eigenvalues -- 0.28922 0.29678 0.30243 0.30484 0.31207 Alpha virt. eigenvalues -- 0.31533 0.32018 0.32165 0.33446 0.34052 Alpha virt. eigenvalues -- 0.34197 0.34503 0.34590 0.35559 0.36381 Alpha virt. eigenvalues -- 0.37053 0.37909 0.38711 0.40301 0.41069 Alpha virt. eigenvalues -- 0.42061 0.42945 0.44087 0.45075 0.46765 Alpha virt. eigenvalues -- 0.47101 0.48333 0.49329 0.49865 0.50672 Alpha virt. eigenvalues -- 0.50913 0.51695 0.52052 0.53362 0.53593 Alpha virt. eigenvalues -- 0.54025 0.55050 0.55576 0.56141 0.56990 Alpha virt. eigenvalues -- 0.59238 0.59877 0.60401 0.60645 0.61379 Alpha virt. eigenvalues -- 0.62112 0.62750 0.63517 0.64025 0.64653 Alpha virt. eigenvalues -- 0.64905 0.65435 0.65599 0.67822 0.68560 Alpha virt. eigenvalues -- 0.69637 0.70215 0.71284 0.71670 0.71957 Alpha virt. eigenvalues -- 0.72571 0.72893 0.74039 0.75650 0.76636 Alpha virt. eigenvalues -- 0.77520 0.78237 0.78889 0.79830 0.81140 Alpha virt. eigenvalues -- 0.81779 0.82920 0.83168 0.83241 0.84064 Alpha virt. eigenvalues -- 0.84386 0.84755 0.86114 0.87826 0.88513 Alpha virt. eigenvalues -- 0.89149 0.90756 0.93099 0.95090 0.95830 Alpha virt. eigenvalues -- 0.97381 0.99034 1.00897 1.01737 1.02400 Alpha virt. eigenvalues -- 1.03936 1.05240 1.05707 1.05986 1.06832 Alpha virt. eigenvalues -- 1.08127 1.09368 1.11589 1.12261 1.13376 Alpha virt. eigenvalues -- 1.13895 1.14874 1.15439 1.16455 1.17627 Alpha virt. eigenvalues -- 1.18472 1.18836 1.20357 1.20500 1.21647 Alpha virt. eigenvalues -- 1.22531 1.23338 1.25833 1.26147 1.27176 Alpha virt. eigenvalues -- 1.27438 1.29002 1.30483 1.30840 1.32219 Alpha virt. eigenvalues -- 1.33863 1.35261 1.35731 1.36052 1.37457 Alpha virt. eigenvalues -- 1.38431 1.39282 1.40290 1.42224 1.45491 Alpha virt. eigenvalues -- 1.46126 1.46828 1.47479 1.48588 1.49829 Alpha virt. eigenvalues -- 1.51160 1.52781 1.53985 1.55833 1.58526 Alpha virt. eigenvalues -- 1.59238 1.60036 1.61378 1.61843 1.63816 Alpha virt. eigenvalues -- 1.64789 1.66566 1.68169 1.68436 1.68947 Alpha virt. eigenvalues -- 1.71348 1.71807 1.73883 1.77415 1.78090 Alpha virt. eigenvalues -- 1.78560 1.80484 1.84069 1.86171 1.87780 Alpha virt. eigenvalues -- 1.88687 1.89932 1.91566 1.94362 1.97976 Alpha virt. eigenvalues -- 2.00000 2.01196 2.03056 2.04752 2.07348 Alpha virt. eigenvalues -- 2.09483 2.13157 2.14594 2.16454 2.18251 Alpha virt. eigenvalues -- 2.20831 2.23709 2.25398 2.29812 2.31092 Alpha virt. eigenvalues -- 2.32950 2.33912 2.34770 2.36331 2.36807 Alpha virt. eigenvalues -- 2.39726 2.40677 2.46740 2.50540 2.51522 Alpha virt. eigenvalues -- 2.55776 2.57959 2.59175 2.62295 2.64143 Alpha virt. eigenvalues -- 2.66520 2.68246 2.68583 2.70165 2.72200 Alpha virt. eigenvalues -- 2.73379 2.74159 2.76680 2.77784 2.78206 Alpha virt. eigenvalues -- 2.83288 2.85013 2.85403 2.86376 2.88790 Alpha virt. eigenvalues -- 2.89910 2.90953 2.91783 2.93172 2.95362 Alpha virt. eigenvalues -- 2.97310 3.00622 3.01235 3.05500 3.08784 Alpha virt. eigenvalues -- 3.10677 3.11395 3.13255 3.14580 3.18068 Alpha virt. eigenvalues -- 3.19401 3.21010 3.22214 3.25050 3.26349 Alpha virt. eigenvalues -- 3.27086 3.28491 3.29608 3.30301 3.30720 Alpha virt. eigenvalues -- 3.33445 3.36360 3.37947 3.40259 3.41733 Alpha virt. eigenvalues -- 3.42668 3.44517 3.45221 3.45824 3.46937 Alpha virt. eigenvalues -- 3.48265 3.49430 3.50957 3.52309 3.54751 Alpha virt. eigenvalues -- 3.55460 3.57130 3.59324 3.59856 3.61136 Alpha virt. eigenvalues -- 3.62351 3.63096 3.64381 3.65578 3.66174 Alpha virt. eigenvalues -- 3.67325 3.68694 3.71288 3.72570 3.73258 Alpha virt. eigenvalues -- 3.76347 3.76614 3.77381 3.77824 3.80306 Alpha virt. eigenvalues -- 3.82088 3.84232 3.86480 3.86944 3.89505 Alpha virt. eigenvalues -- 3.90579 3.92135 3.95163 3.95808 3.96559 Alpha virt. eigenvalues -- 3.97753 3.99804 4.03848 4.04104 4.09227 Alpha virt. eigenvalues -- 4.12808 4.14551 4.19179 4.24125 4.30105 Alpha virt. eigenvalues -- 4.33357 4.44733 4.51709 4.59325 4.63672 Alpha virt. eigenvalues -- 4.74024 4.92986 4.97131 4.98580 5.03944 Alpha virt. eigenvalues -- 5.07567 5.09232 5.21262 5.24626 5.48650 Alpha virt. eigenvalues -- 5.51033 5.57244 5.65480 5.78397 6.04126 Alpha virt. eigenvalues -- 6.13126 6.74934 6.77759 6.79634 6.82564 Alpha virt. eigenvalues -- 6.85872 6.91364 6.95661 6.95818 7.05052 Alpha virt. eigenvalues -- 7.05272 7.07680 7.11175 7.14251 7.16819 Alpha virt. eigenvalues -- 7.19214 7.24622 7.28777 7.33603 7.43884 Alpha virt. eigenvalues -- 7.50501 23.59585 23.86673 23.92804 24.03002 Alpha virt. eigenvalues -- 24.08363 24.11033 24.13519 24.16630 24.19616 Alpha virt. eigenvalues -- 24.23759 24.35267 49.90837 49.98124 50.01555 Alpha virt. eigenvalues -- 50.05840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.664345 0.389506 -0.418913 0.525561 -1.944881 -0.049405 2 O 0.389506 8.166395 0.121383 0.035968 -0.099822 -0.001912 3 C -0.418913 0.121383 5.647374 -0.478226 0.135480 -0.006926 4 C 0.525561 0.035968 -0.478226 6.912501 -1.009713 -0.009255 5 C -1.944881 -0.099822 0.135480 -1.009713 7.279876 0.413135 6 H -0.049405 -0.001912 -0.006926 -0.009255 0.413135 0.520250 7 H -0.036093 0.005137 0.015020 -0.069664 0.450945 -0.034812 8 C 0.178128 0.001925 0.023056 -0.188214 -0.040392 0.004472 9 O 0.044617 -0.000799 -0.056845 0.020031 0.008655 -0.000614 10 O 0.007250 -0.002671 -0.037536 0.080255 -0.017308 0.000469 11 H 0.001857 0.000087 0.011310 -0.054458 -0.005344 -0.000178 12 H 0.026573 -0.001367 -0.078751 0.519609 -0.119708 0.006140 13 O 0.073278 0.010432 0.255808 0.143091 -0.025075 0.000416 14 C -7.761199 -0.206792 0.431917 -0.241419 1.396869 0.002930 15 C -1.151198 -0.226258 -0.019498 0.161607 0.001682 -0.009500 16 C 0.029250 0.078392 -0.002096 0.001608 -0.088435 -0.003651 17 C 0.008639 -0.001849 -0.014175 0.016025 -0.005370 0.001134 18 C -0.617665 0.018891 0.004208 -0.147686 0.124034 -0.009152 19 C 2.806874 0.167041 -0.131406 -0.098644 -0.146115 0.012182 20 H 0.026980 -0.000424 -0.000664 0.005665 0.001519 -0.000217 21 H 0.000819 0.000024 0.000022 -0.000166 -0.000869 0.000046 22 H -0.000753 -0.000003 -0.000026 -0.000030 -0.000340 -0.000001 23 H 0.001436 -0.000051 -0.000008 0.000002 0.000230 0.000002 24 H 0.048817 0.002267 -0.004295 0.001735 -0.003599 0.000193 25 H 0.492233 -0.055662 0.001208 0.025423 -0.069004 0.006078 7 8 9 10 11 12 1 C -0.036093 0.178128 0.044617 0.007250 0.001857 0.026573 2 O 0.005137 0.001925 -0.000799 -0.002671 0.000087 -0.001367 3 C 0.015020 0.023056 -0.056845 -0.037536 0.011310 -0.078751 4 C -0.069664 -0.188214 0.020031 0.080255 -0.054458 0.519609 5 C 0.450945 -0.040392 0.008655 -0.017308 -0.005344 -0.119708 6 H -0.034812 0.004472 -0.000614 0.000469 -0.000178 0.006140 7 H 0.569348 0.017834 -0.001128 -0.000115 0.000030 -0.010474 8 C 0.017834 5.388221 0.379310 0.210420 0.043549 -0.003804 9 O -0.001128 0.379310 8.119314 -0.102021 0.048957 -0.002592 10 O -0.000115 0.210420 -0.102021 7.935562 0.231118 -0.001061 11 H 0.000030 0.043549 0.048957 0.231118 0.458203 -0.000096 12 H -0.010474 -0.003804 -0.002592 -0.001061 -0.000096 0.546448 13 O -0.000726 -0.066689 -0.001192 -0.032240 0.001423 -0.004981 14 C -0.047721 -0.309474 -0.042473 0.010069 -0.003044 -0.018762 15 C -0.021194 -0.019589 -0.007854 0.001471 0.000029 -0.000354 16 C -0.003782 -0.015550 -0.000102 0.000434 -0.000048 -0.000334 17 C 0.000015 0.003431 0.000092 0.000003 -0.000003 0.000078 18 C 0.010235 -0.008419 0.004975 0.000127 -0.000031 -0.000721 19 C 0.034192 0.068232 0.026029 0.000614 -0.000327 0.000622 20 H 0.000039 0.000590 0.000074 -0.000002 0.000000 0.000011 21 H -0.000001 0.000016 -0.000001 -0.000000 0.000000 0.000000 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H -0.000001 0.000004 0.000000 -0.000000 0.000000 0.000000 24 H -0.000019 0.000527 0.000005 -0.000005 -0.000000 0.000012 25 H -0.010984 -0.003708 -0.000108 0.000003 -0.000005 0.001916 13 14 15 16 17 18 1 C 0.073278 -7.761199 -1.151198 0.029250 0.008639 -0.617665 2 O 0.010432 -0.206792 -0.226258 0.078392 -0.001849 0.018891 3 C 0.255808 0.431917 -0.019498 -0.002096 -0.014175 0.004208 4 C 0.143091 -0.241419 0.161607 0.001608 0.016025 -0.147686 5 C -0.025075 1.396869 0.001682 -0.088435 -0.005370 0.124034 6 H 0.000416 0.002930 -0.009500 -0.003651 0.001134 -0.009152 7 H -0.000726 -0.047721 -0.021194 -0.003782 0.000015 0.010235 8 C -0.066689 -0.309474 -0.019589 -0.015550 0.003431 -0.008419 9 O -0.001192 -0.042473 -0.007854 -0.000102 0.000092 0.004975 10 O -0.032240 0.010069 0.001471 0.000434 0.000003 0.000127 11 H 0.001423 -0.003044 0.000029 -0.000048 -0.000003 -0.000031 12 H -0.004981 -0.018762 -0.000354 -0.000334 0.000078 -0.000721 13 O 8.126887 -0.038237 -0.022414 -0.003883 -0.000165 0.000308 14 C -0.038237 16.303844 0.835002 -0.196590 -0.947459 0.185231 15 C -0.022414 0.835002 11.402370 -0.622307 0.215961 -1.130043 16 C -0.003883 -0.196590 -0.622307 7.195364 0.210565 0.561313 17 C -0.000165 -0.947459 0.215961 0.210565 5.510181 0.267087 18 C 0.000308 0.185231 -1.130043 0.561313 0.267087 7.820842 19 C 0.006312 -4.164704 -4.103620 -1.159608 0.415878 -1.008138 20 H -0.000001 -0.090175 0.048151 -0.016762 0.029013 -0.093784 21 H -0.000000 0.024839 -0.012804 0.025540 -0.077646 0.424617 22 H 0.000000 -0.010208 0.025182 -0.074309 0.442962 -0.078343 23 H -0.000002 0.029163 -0.086179 0.457068 -0.082696 0.032718 24 H 0.000625 -0.133669 0.504257 -0.142963 0.043094 -0.028322 25 H 0.000351 0.001593 0.113976 0.005715 -0.001333 -0.050336 19 20 21 22 23 24 1 C 2.806874 0.026980 0.000819 -0.000753 0.001436 0.048817 2 O 0.167041 -0.000424 0.000024 -0.000003 -0.000051 0.002267 3 C -0.131406 -0.000664 0.000022 -0.000026 -0.000008 -0.004295 4 C -0.098644 0.005665 -0.000166 -0.000030 0.000002 0.001735 5 C -0.146115 0.001519 -0.000869 -0.000340 0.000230 -0.003599 6 H 0.012182 -0.000217 0.000046 -0.000001 0.000002 0.000193 7 H 0.034192 0.000039 -0.000001 0.000001 -0.000001 -0.000019 8 C 0.068232 0.000590 0.000016 -0.000000 0.000004 0.000527 9 O 0.026029 0.000074 -0.000001 -0.000000 0.000000 0.000005 10 O 0.000614 -0.000002 -0.000000 0.000000 -0.000000 -0.000005 11 H -0.000327 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000622 0.000011 0.000000 -0.000000 0.000000 0.000012 13 O 0.006312 -0.000001 -0.000000 0.000000 -0.000002 0.000625 14 C -4.164704 -0.090175 0.024839 -0.010208 0.029163 -0.133669 15 C -4.103620 0.048151 -0.012804 0.025182 -0.086179 0.504257 16 C -1.159608 -0.016762 0.025540 -0.074309 0.457068 -0.142963 17 C 0.415878 0.029013 -0.077646 0.442962 -0.082696 0.043094 18 C -1.008138 -0.093784 0.424617 -0.078343 0.032718 -0.028322 19 C 13.485401 0.416756 -0.047740 0.031623 -0.014578 0.053761 20 H 0.416756 0.605646 -0.008582 -0.000496 0.000130 -0.000412 21 H -0.047740 -0.008582 0.598312 -0.008054 -0.000449 0.000113 22 H 0.031623 -0.000496 -0.008054 0.600949 -0.008057 -0.000447 23 H -0.014578 0.000130 -0.000449 -0.008057 0.595484 -0.007985 24 H 0.053761 -0.000412 0.000113 -0.000447 -0.007985 0.560304 25 H -0.179451 0.001469 0.000019 -0.000002 0.000020 0.000441 25 1 C 0.492233 2 O -0.055662 3 C 0.001208 4 C 0.025423 5 C -0.069004 6 H 0.006078 7 H -0.010984 8 C -0.003708 9 O -0.000108 10 O 0.000003 11 H -0.000005 12 H 0.001916 13 O 0.000351 14 C 0.001593 15 C 0.113976 16 C 0.005715 17 C -0.001333 18 C -0.050336 19 C -0.179451 20 H 0.001469 21 H 0.000019 22 H -0.000002 23 H 0.000020 24 H 0.000441 25 H 0.600348 Mulliken charges: 1 1 C -0.346055 2 O -0.399837 3 C 0.602579 4 C -0.151604 5 C -0.236448 6 H 0.158176 7 H 0.133919 8 C 0.336126 9 O -0.436329 10 O -0.284835 11 H 0.266971 12 H 0.141597 13 O -0.423325 14 C 0.990470 15 C 0.123126 16 C -0.234828 17 C -0.033462 18 C -0.281946 19 C -0.471184 20 H 0.075476 21 H 0.081944 22 H 0.080355 23 H 0.083748 24 H 0.105565 25 H 0.119802 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226253 2 O -0.399837 3 C 0.602579 4 C -0.010007 5 C 0.055647 8 C 0.336126 9 O -0.436329 10 O -0.017863 13 O -0.423325 14 C 0.990470 15 C 0.228691 16 C -0.151079 17 C 0.046893 18 C -0.200002 19 C -0.395708 Electronic spatial extent (au): = 3714.3072 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3430 Y= -2.3130 Z= 2.0061 Tot= 3.8554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4292 YY= -94.9843 ZZ= -83.6577 XY= 4.3926 XZ= -4.1602 YZ= -2.6677 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5945 YY= -6.9606 ZZ= 4.3660 XY= 4.3926 XZ= -4.1602 YZ= -2.6677 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1129 YYY= -2.2089 ZZZ= 2.2867 XYY= 24.6667 XXY= -20.4289 XXZ= -21.3245 XZZ= -25.8331 YZZ= 3.7681 YYZ= 8.0215 XYZ= -4.4435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3679.0361 YYYY= -797.4126 ZZZZ= -273.3611 XXXY= 57.9900 XXXZ= -5.1314 YYYX= -0.4919 YYYZ= -14.4811 ZZZX= 20.7391 ZZZY= 4.0651 XXYY= -804.7183 XXZZ= -669.3313 YYZZ= -175.7592 XXYZ= -10.8734 YYXZ= -22.3018 ZZXY= 5.8379 N-N= 9.619029645837D+02 E-N=-3.621389657606D+03 KE= 7.241104763386D+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 -0.001252725 0.015086967 -0.027691684 2 8 0.000369988 -0.003146269 0.019499078 3 6 0.012959439 -0.000317652 0.029414011 4 6 0.003822531 0.005170012 -0.020046463 5 6 0.009002445 -0.007692856 -0.012979517 6 1 0.001370933 0.014753169 -0.000546787 7 1 -0.006096046 -0.007265150 0.014460423 8 6 -0.045898830 0.032887049 -0.006500667 9 8 0.004181397 0.008624724 0.013878814 10 8 0.001134535 -0.037005088 -0.046243863 11 1 0.040178305 -0.001215374 0.042808845 12 1 -0.000417340 -0.011364931 0.005157836 13 8 -0.020638489 0.002567071 -0.022484175 14 6 0.034022969 0.025848078 0.027947791 15 6 -0.005219273 0.017013688 0.066786901 16 6 -0.047898545 -0.019132467 0.034046753 17 6 -0.049305863 -0.037641037 -0.025425889 18 6 0.003164951 -0.014785086 -0.061390888 19 6 0.049334521 0.019925443 -0.038821955 20 1 -0.007534442 -0.003394486 0.005828536 21 1 0.000186180 0.003258208 0.011286213 22 1 0.008749696 0.006182652 0.004245848 23 1 0.009166804 0.003707304 -0.006606316 24 1 0.004208279 -0.001813440 -0.011768122 25 1 0.002408579 -0.010250528 0.005145277 ------------------------------------------------------------------- Cartesian Forces: Max 0.066786901 RMS 0.023123309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103798472 RMS 0.015430906 Search for a local minimum. Step number 1 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00432 0.00521 0.00523 0.00855 0.00941 Eigenvalues --- 0.01110 0.01870 0.02016 0.02815 0.02829 Eigenvalues --- 0.02834 0.02848 0.02858 0.02866 0.02867 Eigenvalues --- 0.02871 0.03531 0.03841 0.04565 0.04896 Eigenvalues --- 0.05228 0.05624 0.06628 0.06936 0.08335 Eigenvalues --- 0.08445 0.13583 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16234 0.20438 Eigenvalues --- 0.22000 0.22000 0.22206 0.23474 0.24956 Eigenvalues --- 0.24998 0.25000 0.25000 0.27780 0.28378 Eigenvalues --- 0.29759 0.29868 0.30511 0.31664 0.31930 Eigenvalues --- 0.31943 0.32026 0.33280 0.33295 0.33296 Eigenvalues --- 0.33320 0.33423 0.40725 0.49939 0.49958 Eigenvalues --- 0.50268 0.50771 0.52791 0.56122 0.56534 Eigenvalues --- 0.56711 0.56972 0.99743 1.00084 RFO step: Lambda=-8.32313897D-02 EMin= 4.32122092D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.04101952 RMS(Int)= 0.00550018 Iteration 2 RMS(Cart)= 0.00891451 RMS(Int)= 0.00028633 Iteration 3 RMS(Cart)= 0.00028240 RMS(Int)= 0.00007446 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68050 0.01254 0.00000 0.01555 0.01555 2.69605 R2 2.90025 0.00151 0.00000 0.00261 0.00261 2.90285 R3 2.86956 -0.00107 0.00000 -0.00165 -0.00165 2.86791 R4 2.11462 -0.01156 0.00000 -0.01729 -0.01729 2.09733 R5 2.56575 -0.00472 0.00000 -0.00442 -0.00441 2.56134 R6 2.86821 0.01398 0.00000 0.02049 0.02050 2.88871 R7 2.28605 -0.02680 0.00000 -0.01478 -0.01478 2.27127 R8 2.89374 0.00013 0.00000 -0.00025 -0.00026 2.89348 R9 2.88228 -0.00135 0.00000 -0.00211 -0.00211 2.88017 R10 2.10971 -0.01174 0.00000 -0.01744 -0.01744 2.09228 R11 2.10796 -0.01463 0.00000 -0.02168 -0.02168 2.08627 R12 2.10949 -0.01724 0.00000 -0.02560 -0.02560 2.08389 R13 2.28742 -0.01310 0.00000 -0.00725 -0.00725 2.28017 R14 2.59927 0.00337 0.00000 0.00346 0.00346 2.60273 R15 1.83850 0.01547 0.00000 0.01514 0.01514 1.85364 R16 2.54317 0.05148 0.00000 0.04786 0.04786 2.59103 R17 2.54220 0.05350 0.00000 0.04958 0.04958 2.59178 R18 2.53534 0.05413 0.00000 0.04975 0.04976 2.58509 R19 2.08494 -0.01209 0.00000 -0.01737 -0.01737 2.06757 R20 2.53385 0.05412 0.00000 0.04967 0.04967 2.58352 R21 2.08562 -0.01189 0.00000 -0.01709 -0.01709 2.06853 R22 2.53379 0.05436 0.00000 0.04981 0.04981 2.58360 R23 2.08536 -0.01151 0.00000 -0.01655 -0.01655 2.06881 R24 2.53744 0.05117 0.00000 0.04708 0.04708 2.58452 R25 2.08536 -0.01173 0.00000 -0.01686 -0.01686 2.06850 R26 2.08316 -0.01011 0.00000 -0.01448 -0.01448 2.06868 A1 1.83654 -0.00007 0.00000 -0.00037 -0.00036 1.83619 A2 1.96659 -0.00430 0.00000 -0.01232 -0.01230 1.95429 A3 1.87106 0.00010 0.00000 -0.00194 -0.00193 1.86912 A4 1.99851 0.00423 0.00000 0.00953 0.00951 2.00802 A5 1.91070 -0.00066 0.00000 0.00092 0.00090 1.91160 A6 1.87650 0.00049 0.00000 0.00359 0.00353 1.88004 A7 1.95208 0.00037 0.00000 0.00190 0.00189 1.95396 A8 1.90464 -0.00133 0.00000 -0.00383 -0.00383 1.90082 A9 2.18871 -0.01617 0.00000 -0.02829 -0.02830 2.16041 A10 2.18982 0.01750 0.00000 0.03214 0.03213 2.22196 A11 1.78118 0.00061 0.00000 0.00193 0.00192 1.78311 A12 1.97505 0.00397 0.00000 0.01320 0.01322 1.98827 A13 1.87162 -0.00140 0.00000 -0.00422 -0.00421 1.86741 A14 2.01005 -0.00249 0.00000 -0.00468 -0.00473 2.00532 A15 1.91393 0.00153 0.00000 0.00337 0.00334 1.91727 A16 1.90480 -0.00198 0.00000 -0.00885 -0.00884 1.89596 A17 1.78443 0.00041 0.00000 0.00049 0.00048 1.78491 A18 1.90817 0.00230 0.00000 0.00723 0.00724 1.91541 A19 1.98112 -0.00198 0.00000 -0.00503 -0.00502 1.97611 A20 1.91704 -0.00128 0.00000 -0.00243 -0.00244 1.91460 A21 1.97453 0.00137 0.00000 0.00342 0.00342 1.97795 A22 1.89581 -0.00071 0.00000 -0.00321 -0.00320 1.89261 A23 2.16413 0.00147 0.00000 0.00325 0.00302 2.16715 A24 1.93291 0.02195 0.00000 0.04001 0.03977 1.97268 A25 2.18370 -0.02299 0.00000 -0.04064 -0.04089 2.14281 A26 1.41461 0.10380 0.00000 0.25523 0.25523 1.66984 A27 2.11719 -0.00071 0.00000 -0.00115 -0.00115 2.11605 A28 2.10394 -0.00296 0.00000 -0.00519 -0.00519 2.09875 A29 2.06197 0.00366 0.00000 0.00631 0.00631 2.06828 A30 2.11489 -0.00298 0.00000 -0.00575 -0.00575 2.10914 A31 2.10891 -0.00223 0.00000 -0.00626 -0.00627 2.10265 A32 2.05938 0.00521 0.00000 0.01202 0.01202 2.07140 A33 2.09395 0.00101 0.00000 0.00251 0.00251 2.09646 A34 2.09189 -0.00085 0.00000 -0.00210 -0.00211 2.08978 A35 2.09735 -0.00016 0.00000 -0.00040 -0.00040 2.09694 A36 2.08743 -0.00056 0.00000 -0.00063 -0.00063 2.08681 A37 2.09632 0.00068 0.00000 0.00130 0.00130 2.09762 A38 2.09943 -0.00012 0.00000 -0.00067 -0.00067 2.09875 A39 2.09486 0.00040 0.00000 0.00088 0.00088 2.09574 A40 2.09429 0.00048 0.00000 0.00123 0.00123 2.09552 A41 2.09403 -0.00088 0.00000 -0.00211 -0.00211 2.09193 A42 2.11325 -0.00153 0.00000 -0.00332 -0.00332 2.10993 A43 2.09358 0.00099 0.00000 0.00220 0.00221 2.09578 A44 2.07635 0.00054 0.00000 0.00111 0.00111 2.07747 D1 0.29096 -0.00027 0.00000 0.00170 0.00172 0.29268 D2 2.48004 0.00227 0.00000 0.00562 0.00563 2.48567 D3 -1.74211 0.00047 0.00000 0.00171 0.00175 -1.74036 D4 -0.49916 -0.00010 0.00000 -0.00078 -0.00078 -0.49994 D5 1.53181 -0.00040 0.00000 -0.00030 -0.00030 1.53152 D6 -2.63181 -0.00098 0.00000 -0.00258 -0.00258 -2.63439 D7 -2.66822 0.00271 0.00000 0.00906 0.00906 -2.65915 D8 -0.63724 0.00242 0.00000 0.00954 0.00955 -0.62769 D9 1.48232 0.00183 0.00000 0.00726 0.00726 1.48958 D10 1.50661 -0.00033 0.00000 -0.00279 -0.00279 1.50382 D11 -2.74560 -0.00062 0.00000 -0.00230 -0.00230 -2.74791 D12 -0.62604 -0.00121 0.00000 -0.00459 -0.00459 -0.63063 D13 0.27332 -0.00085 0.00000 -0.00322 -0.00320 0.27012 D14 -2.88206 -0.00121 0.00000 -0.00541 -0.00539 -2.88745 D15 2.37153 -0.00109 0.00000 -0.00607 -0.00611 2.36541 D16 -0.78385 -0.00144 0.00000 -0.00826 -0.00830 -0.79215 D17 -1.78451 0.00120 0.00000 0.00398 0.00400 -1.78051 D18 1.34330 0.00084 0.00000 0.00179 0.00181 1.34511 D19 0.05063 -0.00003 0.00000 -0.00281 -0.00282 0.04781 D20 -3.08590 -0.00056 0.00000 -0.00614 -0.00605 -3.09196 D21 -0.36644 -0.00012 0.00000 0.00188 0.00188 -0.36455 D22 -2.53686 0.00033 0.00000 -0.00097 -0.00101 -2.53787 D23 1.64492 0.00132 0.00000 0.00487 0.00485 1.64977 D24 2.77009 0.00029 0.00000 0.00498 0.00504 2.77513 D25 0.59967 0.00074 0.00000 0.00214 0.00215 0.60181 D26 -1.50173 0.00173 0.00000 0.00798 0.00800 -1.49373 D27 0.50866 0.00018 0.00000 -0.00025 -0.00025 0.50841 D28 -1.51589 -0.00211 0.00000 -0.00774 -0.00774 -1.52363 D29 2.64581 -0.00122 0.00000 -0.00420 -0.00420 2.64161 D30 2.65552 0.00413 0.00000 0.01483 0.01482 2.67034 D31 0.63097 0.00183 0.00000 0.00733 0.00733 0.63830 D32 -1.49052 0.00272 0.00000 0.01087 0.01087 -1.47965 D33 -1.47150 0.00088 0.00000 0.00229 0.00228 -1.46923 D34 2.78713 -0.00142 0.00000 -0.00521 -0.00521 2.78192 D35 0.66564 -0.00053 0.00000 -0.00167 -0.00167 0.66397 D36 2.10662 0.00165 0.00000 0.00929 0.00945 2.11608 D37 -0.96309 -0.00378 0.00000 -0.02750 -0.02764 -0.99073 D38 0.06683 -0.00032 0.00000 0.00030 0.00047 0.06730 D39 -3.00288 -0.00575 0.00000 -0.03649 -0.03663 -3.03951 D40 -2.09415 0.00106 0.00000 0.00632 0.00644 -2.08771 D41 1.11932 -0.00437 0.00000 -0.03047 -0.03065 1.08866 D42 2.90790 0.00759 0.00000 0.04414 0.04368 2.95158 D43 -0.16084 0.00084 0.00000 0.00460 0.00505 -0.15579 D44 3.13520 -0.00042 0.00000 -0.00231 -0.00231 3.13288 D45 -0.00361 -0.00067 0.00000 -0.00365 -0.00365 -0.00725 D46 0.00707 -0.00002 0.00000 -0.00008 -0.00008 0.00699 D47 -3.13174 -0.00027 0.00000 -0.00142 -0.00141 -3.13315 D48 -3.13320 0.00047 0.00000 0.00262 0.00262 -3.13059 D49 0.00509 0.00045 0.00000 0.00253 0.00254 0.00762 D50 -0.00497 0.00009 0.00000 0.00044 0.00044 -0.00453 D51 3.13332 0.00007 0.00000 0.00036 0.00035 3.13368 D52 -0.00541 0.00002 0.00000 0.00007 0.00007 -0.00534 D53 3.13911 -0.00011 0.00000 -0.00062 -0.00062 3.13848 D54 3.13347 0.00025 0.00000 0.00135 0.00135 3.13483 D55 -0.00520 0.00012 0.00000 0.00066 0.00066 -0.00454 D56 0.00147 -0.00007 0.00000 -0.00039 -0.00039 0.00107 D57 -3.13582 -0.00018 0.00000 -0.00099 -0.00099 -3.13681 D58 3.14013 0.00006 0.00000 0.00030 0.00030 3.14043 D59 0.00284 -0.00006 0.00000 -0.00030 -0.00030 0.00254 D60 0.00060 0.00014 0.00000 0.00077 0.00077 0.00136 D61 -3.13943 -0.00007 0.00000 -0.00034 -0.00034 -3.13977 D62 3.13787 0.00026 0.00000 0.00137 0.00137 3.13925 D63 -0.00215 0.00005 0.00000 0.00026 0.00026 -0.00189 D64 0.00122 -0.00016 0.00000 -0.00081 -0.00081 0.00041 D65 -3.13711 -0.00015 0.00000 -0.00073 -0.00073 -3.13784 D66 3.14124 0.00005 0.00000 0.00030 0.00030 3.14154 D67 0.00292 0.00007 0.00000 0.00038 0.00038 0.00330 Item Value Threshold Converged? Maximum Force 0.103798 0.000450 NO RMS Force 0.015431 0.000300 NO Maximum Displacement 0.374723 0.001800 NO RMS Displacement 0.046960 0.001200 NO Predicted change in Energy=-3.889764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004851 0.000271 -0.009813 2 8 0 -0.005697 -0.004000 1.416831 3 6 0 1.247638 -0.005517 1.932841 4 6 0 2.255635 0.067056 0.785926 5 6 0 1.427109 -0.426201 -0.403491 6 1 0 1.482850 -1.527093 -0.464824 7 1 0 1.755565 -0.006020 -1.368694 8 6 0 3.539529 -0.713550 1.041291 9 8 0 3.939046 -1.609435 0.338659 10 8 0 4.188247 -0.322179 2.191493 11 1 0 4.824183 -1.068919 2.203056 12 1 0 2.512577 1.135147 0.648013 13 8 0 1.485774 -0.058600 3.109719 14 6 0 -1.106240 -0.856383 -0.588457 15 6 0 -2.160381 -1.270825 0.184188 16 6 0 -3.162744 -2.034413 -0.348306 17 6 0 -3.127094 -2.389957 -1.667920 18 6 0 -2.083526 -1.978473 -2.449477 19 6 0 -1.082541 -1.217584 -1.911337 20 1 0 -0.256989 -0.894553 -2.553582 21 1 0 -2.047629 -2.256990 -3.507445 22 1 0 -3.930971 -2.997256 -2.096269 23 1 0 -3.994310 -2.357720 0.285860 24 1 0 -2.215812 -0.994541 1.241388 25 1 0 -0.171776 1.046864 -0.334209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426689 0.000000 3 C 2.306177 1.355403 0.000000 4 C 2.388240 2.348769 1.528640 0.000000 5 C 1.536124 2.354731 2.380679 1.531166 0.000000 6 H 2.173558 2.841868 2.849441 2.168612 1.104007 7 H 2.216212 3.295633 3.340377 2.213096 1.102748 8 C 3.756102 3.634986 2.559089 1.524119 2.575322 9 O 4.265029 4.393276 3.515345 2.417548 2.874136 10 O 4.738198 4.276740 2.968898 2.421179 3.790600 11 H 5.409797 5.007988 3.741058 3.145811 4.329813 12 H 2.830083 2.868875 2.133535 1.107185 2.172949 13 O 3.453705 2.256842 1.201902 2.451223 3.532877 14 C 1.517632 2.441092 3.552697 3.747516 2.576262 15 C 2.518243 2.786919 4.034028 4.653301 3.732135 16 C 3.779970 4.147919 5.363909 5.921274 4.863758 17 C 4.274528 4.995157 6.147301 6.405626 5.118191 18 C 3.772096 4.812926 5.847556 5.786220 4.349731 19 C 2.506270 3.702578 4.655808 4.479838 3.032858 20 H 2.709249 4.076814 4.814797 4.288389 2.770998 21 H 4.641264 5.787396 6.747194 6.507865 5.006009 22 H 5.369280 6.058814 7.211256 7.481387 6.179388 23 H 4.651971 4.767403 5.976908 6.722457 5.796357 24 H 2.736147 2.428283 3.667664 4.618255 4.037265 25 H 1.109859 2.048912 2.874327 2.847289 2.175121 6 7 8 9 10 6 H 0.000000 7 H 1.790256 0.000000 8 C 2.675847 3.080771 0.000000 9 O 2.585587 3.202121 1.206613 0.000000 10 O 3.978317 4.323520 1.377306 2.269830 0.000000 11 H 4.300233 4.827376 1.768140 2.133448 0.980902 12 H 3.063701 2.437711 2.151042 3.108577 2.704441 13 O 3.864432 4.486840 2.987518 4.012781 2.866351 14 C 2.677410 3.085744 4.925409 5.184741 6.003756 15 C 3.709450 4.398387 5.790868 6.110771 6.725643 16 C 4.674665 5.417134 6.971092 7.147583 7.963629 17 C 4.841855 5.441788 7.388776 7.386873 8.525549 18 C 4.106292 4.449414 6.738266 6.646899 7.976029 19 C 2.961322 3.133241 5.507776 5.516554 6.739152 20 H 2.791067 2.498765 5.231579 5.146146 6.527133 21 H 4.717476 4.909726 7.368143 7.145076 8.666461 22 H 5.842299 6.466340 8.418311 8.354166 9.563610 23 H 5.590416 6.428772 7.748077 7.968742 8.644600 24 H 4.107904 4.854023 5.765669 6.251023 6.508974 25 H 3.062695 2.427626 4.331840 4.940398 5.221422 11 12 13 14 15 11 H 0.000000 12 H 3.552406 0.000000 13 O 3.603852 2.922218 0.000000 14 C 6.558020 4.311715 4.586012 0.000000 15 C 7.273288 5.276397 4.829355 1.371114 0.000000 16 C 8.439942 6.576324 6.121315 2.382149 1.367972 17 C 8.941610 7.042428 7.038438 2.756980 2.370083 18 C 8.377934 6.357140 6.879715 2.382765 2.728160 19 C 7.199980 5.001049 5.757647 1.371510 2.357073 20 H 6.962349 4.694719 5.984064 2.141121 3.355572 21 H 9.013497 7.040590 7.816951 3.371707 3.822746 22 H 9.942605 8.131860 8.067165 3.851745 3.363932 23 H 9.116055 7.393975 6.579625 3.370370 2.134239 24 H 7.105762 5.219706 4.250693 2.144428 1.094111 25 H 5.989478 2.859773 3.978714 2.135465 3.097574 16 17 18 19 20 16 C 0.000000 17 C 1.367137 0.000000 18 C 2.362786 1.367181 0.000000 19 C 2.727182 2.369368 1.367668 0.000000 20 H 3.821771 3.355314 2.126490 1.094698 0.000000 21 H 3.357556 2.137002 1.094604 2.135256 2.443866 22 H 2.138368 1.094767 2.139095 3.363775 4.257774 23 H 1.094621 2.137840 3.358123 3.821777 4.916386 24 H 2.122532 3.352863 3.822055 3.357637 4.271859 25 H 4.294223 4.724873 4.157139 2.905951 2.949910 21 22 23 24 25 21 H 0.000000 22 H 2.467061 0.000000 23 H 4.264842 2.467297 0.000000 24 H 4.916653 4.253539 2.436052 0.000000 25 H 4.950121 5.795801 5.156301 3.290581 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.347578 0.225268 0.906962 2 8 0 -0.279708 1.404210 0.404917 3 6 0 -1.600904 1.214179 0.169447 4 6 0 -1.980946 -0.204022 0.594906 5 6 0 -0.626437 -0.917930 0.584362 6 1 0 -0.420047 -1.309534 -0.427014 7 1 0 -0.567978 -1.754184 1.300822 8 6 0 -3.051292 -0.845748 -0.280015 9 8 0 -2.900014 -1.875673 -0.890166 10 8 0 -4.210710 -0.105002 -0.343421 11 1 0 -4.615113 -0.620139 -1.073668 12 1 0 -2.363723 -0.139194 1.631794 13 8 0 -2.322991 2.051557 -0.301676 14 6 0 1.750287 0.049383 0.354985 15 6 0 2.408350 1.084527 -0.257701 16 6 0 3.676565 0.919860 -0.743360 17 6 0 4.308544 -0.285789 -0.616571 18 6 0 3.664278 -1.323932 -0.003085 19 6 0 2.395298 -1.154708 0.478132 20 1 0 1.896849 -1.996416 0.969497 21 1 0 4.163235 -2.292257 0.104364 22 1 0 5.325159 -0.417470 -1.000847 23 1 0 4.183916 1.757785 -1.231902 24 1 0 1.927201 2.061162 -0.366136 25 1 0 0.429960 0.342985 2.007481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4647784 0.3180991 0.2809982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 955.2281795194 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.39D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002512 0.000067 0.001616 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.327513975 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0036 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 -0.001785948 0.009655699 -0.020323478 2 8 -0.000970772 -0.002351396 0.010978521 3 6 0.007660941 -0.000183247 0.018537044 4 6 0.003829086 0.002992539 -0.009116116 5 6 0.005975368 -0.005694646 -0.005953677 6 1 0.000892221 0.008268764 -0.000543397 7 1 -0.003341859 -0.003778368 0.007890593 8 6 -0.008812857 0.010527552 0.009613316 9 8 -0.000987173 0.005030820 0.005672325 10 8 -0.002697155 -0.026010877 -0.030316851 11 1 0.007267088 0.012231166 0.014015639 12 1 0.000122147 -0.006195026 0.004256071 13 8 -0.009298914 0.001813394 -0.013232480 14 6 0.015621595 0.010641788 0.014739802 15 6 -0.003307665 0.007870651 0.032374776 16 6 -0.022001808 -0.008723601 0.014848267 17 6 -0.023429696 -0.017499929 -0.011464888 18 6 0.001091558 -0.006664124 -0.028543168 19 6 0.023546601 0.009693468 -0.018899947 20 1 -0.004484071 -0.002130865 0.003608354 21 1 0.000150785 0.001865744 0.006584783 22 1 0.005265040 0.003592522 0.002544473 23 1 0.005319022 0.002136566 -0.003824885 24 1 0.002762834 -0.001215878 -0.007111217 25 1 0.001613634 -0.005872715 0.003666137 ------------------------------------------------------------------- Cartesian Forces: Max 0.032374776 RMS 0.011364817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035468709 RMS 0.006625773 Search for a local minimum. Step number 2 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.40D-02 DEPred=-3.89D-02 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3063D-01 Trust test= 8.73D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00521 0.00523 0.00830 0.00912 Eigenvalues --- 0.01112 0.01875 0.02018 0.02815 0.02829 Eigenvalues --- 0.02834 0.02848 0.02858 0.02866 0.02867 Eigenvalues --- 0.02871 0.03511 0.03842 0.04558 0.04872 Eigenvalues --- 0.05196 0.05611 0.06638 0.06901 0.08373 Eigenvalues --- 0.08503 0.13665 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16252 0.20334 0.20834 Eigenvalues --- 0.21996 0.22000 0.22261 0.23457 0.24848 Eigenvalues --- 0.24993 0.24997 0.27757 0.27824 0.28420 Eigenvalues --- 0.29605 0.30167 0.30513 0.31459 0.31793 Eigenvalues --- 0.31935 0.32001 0.32992 0.33285 0.33296 Eigenvalues --- 0.33313 0.33407 0.40487 0.48143 0.50182 Eigenvalues --- 0.50453 0.50809 0.52251 0.56126 0.56650 Eigenvalues --- 0.56966 0.59107 0.99399 0.99855 RFO step: Lambda=-8.86018123D-03 EMin= 4.33051609D-03 Quartic linear search produced a step of 0.76685. Iteration 1 RMS(Cart)= 0.08090892 RMS(Int)= 0.01279401 Iteration 2 RMS(Cart)= 0.02235866 RMS(Int)= 0.00139886 Iteration 3 RMS(Cart)= 0.00090737 RMS(Int)= 0.00123819 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00123819 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69605 0.00890 0.01192 0.01924 0.03112 2.72717 R2 2.90285 0.00072 0.00200 0.00168 0.00365 2.90650 R3 2.86791 -0.00200 -0.00127 -0.00892 -0.01019 2.85772 R4 2.09733 -0.00687 -0.01326 -0.01347 -0.02673 2.07060 R5 2.56134 -0.00099 -0.00338 0.00334 0.00000 2.56134 R6 2.88871 0.00648 0.01572 0.00335 0.01916 2.90787 R7 2.27127 -0.01488 -0.01134 -0.00731 -0.01864 2.25262 R8 2.89348 -0.00071 -0.00020 -0.00647 -0.00671 2.88677 R9 2.88017 -0.00549 -0.00162 -0.02844 -0.03006 2.85011 R10 2.09228 -0.00648 -0.01337 -0.01092 -0.02429 2.06799 R11 2.08627 -0.00817 -0.01663 -0.01407 -0.03070 2.05557 R12 2.08389 -0.00934 -0.01963 -0.01511 -0.03474 2.04915 R13 2.28017 -0.00736 -0.00556 -0.00374 -0.00930 2.27087 R14 2.60273 -0.01538 0.00266 -0.05769 -0.05504 2.54770 R15 1.85364 -0.00443 0.01161 -0.03423 -0.02262 1.83102 R16 2.59103 0.02273 0.03670 0.00822 0.04494 2.63597 R17 2.59178 0.02389 0.03802 0.00936 0.04739 2.63917 R18 2.58509 0.02396 0.03815 0.00857 0.04673 2.63182 R19 2.06757 -0.00732 -0.01332 -0.01403 -0.02735 2.04022 R20 2.58352 0.02361 0.03809 0.00740 0.04548 2.62900 R21 2.06853 -0.00689 -0.01310 -0.01224 -0.02534 2.04319 R22 2.58360 0.02409 0.03820 0.00859 0.04678 2.63038 R23 2.06881 -0.00685 -0.01269 -0.01279 -0.02548 2.04333 R24 2.58452 0.02250 0.03610 0.00772 0.04381 2.62833 R25 2.06850 -0.00683 -0.01293 -0.01226 -0.02519 2.04331 R26 2.06868 -0.00613 -0.01110 -0.01175 -0.02285 2.04583 A1 1.83619 -0.00026 -0.00027 -0.00603 -0.00633 1.82985 A2 1.95429 -0.00254 -0.00943 -0.02147 -0.03066 1.92363 A3 1.86912 -0.00019 -0.00148 -0.01103 -0.01236 1.85676 A4 2.00802 0.00236 0.00729 0.00678 0.01354 2.02156 A5 1.91160 -0.00016 0.00069 0.01226 0.01266 1.92426 A6 1.88004 0.00062 0.00271 0.01804 0.02021 1.90024 A7 1.95396 -0.00002 0.00145 0.00488 0.00619 1.96016 A8 1.90082 -0.00169 -0.00294 -0.01230 -0.01527 1.88555 A9 2.16041 -0.00649 -0.02170 -0.00115 -0.02292 2.13750 A10 2.22196 0.00818 0.02464 0.01348 0.03803 2.25999 A11 1.78311 0.00193 0.00148 0.01518 0.01659 1.79970 A12 1.98827 0.00121 0.01014 0.00698 0.01717 2.00544 A13 1.86741 -0.00120 -0.00322 -0.01413 -0.01745 1.84995 A14 2.00532 -0.00204 -0.00363 -0.00469 -0.00860 1.99673 A15 1.91727 0.00118 0.00256 0.01539 0.01792 1.93519 A16 1.89596 -0.00089 -0.00678 -0.01720 -0.02386 1.87210 A17 1.78491 -0.00015 0.00037 -0.00420 -0.00389 1.78103 A18 1.91541 0.00168 0.00555 0.01334 0.01886 1.93427 A19 1.97611 -0.00120 -0.00385 -0.00625 -0.01004 1.96607 A20 1.91460 -0.00057 -0.00187 0.00416 0.00221 1.91681 A21 1.97795 0.00082 0.00262 -0.00126 0.00136 1.97931 A22 1.89261 -0.00049 -0.00245 -0.00471 -0.00711 1.88550 A23 2.16715 0.00135 0.00232 0.00755 0.00154 2.16869 A24 1.97268 0.00212 0.03050 -0.03876 -0.01649 1.95619 A25 2.14281 -0.00335 -0.03136 0.03758 -0.00205 2.14076 A26 1.66984 0.03547 0.19572 -0.01647 0.17925 1.84909 A27 2.11605 -0.00011 -0.00088 0.00075 -0.00018 2.11587 A28 2.09875 -0.00200 -0.00398 -0.00640 -0.01043 2.08832 A29 2.06828 0.00211 0.00484 0.00544 0.01026 2.07854 A30 2.10914 -0.00185 -0.00441 -0.00553 -0.00992 2.09921 A31 2.10265 -0.00154 -0.00481 -0.00905 -0.01387 2.08877 A32 2.07140 0.00339 0.00922 0.01459 0.02378 2.09518 A33 2.09646 0.00078 0.00193 0.00306 0.00499 2.10145 A34 2.08978 -0.00061 -0.00161 -0.00254 -0.00417 2.08562 A35 2.09694 -0.00017 -0.00031 -0.00051 -0.00083 2.09612 A36 2.08681 -0.00023 -0.00048 -0.00036 -0.00085 2.08596 A37 2.09762 0.00035 0.00100 0.00109 0.00208 2.09970 A38 2.09875 -0.00011 -0.00052 -0.00071 -0.00123 2.09753 A39 2.09574 0.00025 0.00067 0.00078 0.00144 2.09718 A40 2.09552 0.00028 0.00094 0.00126 0.00220 2.09772 A41 2.09193 -0.00053 -0.00162 -0.00204 -0.00366 2.08827 A42 2.10993 -0.00105 -0.00255 -0.00340 -0.00593 2.10400 A43 2.09578 0.00061 0.00169 0.00180 0.00349 2.09927 A44 2.07747 0.00044 0.00085 0.00160 0.00245 2.07992 D1 0.29268 0.00010 0.00132 0.02103 0.02255 0.31523 D2 2.48567 0.00128 0.00432 0.01191 0.01647 2.50214 D3 -1.74036 0.00049 0.00134 0.01497 0.01671 -1.72365 D4 -0.49994 -0.00015 -0.00060 -0.00886 -0.00939 -0.50934 D5 1.53152 -0.00017 -0.00023 -0.00062 -0.00084 1.53068 D6 -2.63439 -0.00041 -0.00198 -0.00131 -0.00334 -2.63773 D7 -2.65915 0.00178 0.00695 0.01868 0.02581 -2.63334 D8 -0.62769 0.00176 0.00732 0.02691 0.03436 -0.59333 D9 1.48958 0.00152 0.00557 0.02622 0.03186 1.52145 D10 1.50382 -0.00057 -0.00214 -0.01907 -0.02119 1.48263 D11 -2.74791 -0.00060 -0.00177 -0.01083 -0.01263 -2.76054 D12 -0.63063 -0.00084 -0.00352 -0.01153 -0.01513 -0.64577 D13 0.27012 -0.00044 -0.00246 -0.02261 -0.02509 0.24503 D14 -2.88745 -0.00077 -0.00413 -0.03752 -0.04159 -2.92904 D15 2.36541 -0.00102 -0.00469 -0.04223 -0.04722 2.31820 D16 -0.79215 -0.00134 -0.00636 -0.05714 -0.06372 -0.85587 D17 -1.78051 0.00085 0.00307 -0.00812 -0.00486 -1.78537 D18 1.34511 0.00052 0.00139 -0.02303 -0.02136 1.32374 D19 0.04781 -0.00022 -0.00216 -0.02349 -0.02560 0.02222 D20 -3.09196 -0.00042 -0.00464 -0.04046 -0.04446 -3.13642 D21 -0.36455 -0.00025 0.00144 0.01285 0.01431 -0.35025 D22 -2.53787 0.00026 -0.00077 0.00424 0.00314 -2.53474 D23 1.64977 0.00145 0.00372 0.03127 0.03469 1.68446 D24 2.77513 -0.00007 0.00386 0.03057 0.03484 2.80998 D25 0.60181 0.00044 0.00165 0.02196 0.02367 0.62549 D26 -1.49373 0.00164 0.00614 0.04898 0.05523 -1.43850 D27 0.50841 0.00071 -0.00019 0.00224 0.00204 0.51045 D28 -1.52363 -0.00089 -0.00593 -0.01261 -0.01849 -1.54212 D29 2.64161 -0.00041 -0.00322 -0.00871 -0.01188 2.62973 D30 2.67034 0.00240 0.01136 0.01892 0.03024 2.70058 D31 0.63830 0.00081 0.00562 0.00406 0.00971 0.64801 D32 -1.47965 0.00129 0.00833 0.00797 0.01633 -1.46332 D33 -1.46923 0.00066 0.00174 0.00486 0.00642 -1.46280 D34 2.78192 -0.00093 -0.00400 -0.01000 -0.01410 2.76781 D35 0.66397 -0.00045 -0.00128 -0.00609 -0.00749 0.65648 D36 2.11608 0.00146 0.00725 -0.00233 0.00477 2.12085 D37 -0.99073 -0.00204 -0.02120 -0.20525 -0.22621 -1.21694 D38 0.06730 -0.00051 0.00036 -0.02427 -0.02401 0.04329 D39 -3.03951 -0.00400 -0.02809 -0.22719 -0.25499 2.98868 D40 -2.08771 0.00010 0.00494 -0.02773 -0.02313 -2.11084 D41 1.08866 -0.00340 -0.02351 -0.23065 -0.25411 0.83455 D42 2.95158 0.00510 0.03350 0.22852 0.26109 -3.07052 D43 -0.15579 0.00156 0.00388 0.02949 0.03430 -0.12149 D44 3.13288 -0.00040 -0.00177 -0.01463 -0.01650 3.11638 D45 -0.00725 -0.00061 -0.00280 -0.02147 -0.02427 -0.03153 D46 0.00699 -0.00004 -0.00006 0.00013 0.00010 0.00709 D47 -3.13315 -0.00025 -0.00108 -0.00671 -0.00767 -3.14082 D48 -3.13059 0.00042 0.00201 0.01569 0.01770 -3.11288 D49 0.00762 0.00043 0.00194 0.01650 0.01845 0.02608 D50 -0.00453 0.00008 0.00033 0.00114 0.00146 -0.00307 D51 3.13368 0.00009 0.00027 0.00195 0.00221 3.13589 D52 -0.00534 0.00003 0.00005 0.00017 0.00019 -0.00515 D53 3.13848 -0.00009 -0.00048 -0.00325 -0.00375 3.13473 D54 3.13483 0.00023 0.00104 0.00686 0.00796 -3.14040 D55 -0.00454 0.00011 0.00051 0.00345 0.00402 -0.00052 D56 0.00107 -0.00005 -0.00030 -0.00170 -0.00199 -0.00092 D57 -3.13681 -0.00016 -0.00076 -0.00499 -0.00575 3.14063 D58 3.14043 0.00007 0.00023 0.00172 0.00197 -3.14079 D59 0.00254 -0.00005 -0.00023 -0.00157 -0.00179 0.00076 D60 0.00136 0.00010 0.00059 0.00298 0.00358 0.00494 D61 -3.13977 -0.00008 -0.00026 -0.00208 -0.00235 3.14107 D62 3.13925 0.00021 0.00105 0.00627 0.00734 -3.13660 D63 -0.00189 0.00004 0.00020 0.00121 0.00141 -0.00048 D64 0.00041 -0.00012 -0.00062 -0.00273 -0.00336 -0.00295 D65 -3.13784 -0.00013 -0.00056 -0.00354 -0.00410 3.14125 D66 3.14154 0.00005 0.00023 0.00232 0.00254 -3.13910 D67 0.00330 0.00005 0.00029 0.00151 0.00180 0.00509 Item Value Threshold Converged? Maximum Force 0.035469 0.000450 NO RMS Force 0.006626 0.000300 NO Maximum Displacement 0.630948 0.001800 NO RMS Displacement 0.094159 0.001200 NO Predicted change in Energy=-9.789396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024988 -0.025026 -0.028437 2 8 0 -0.027886 -0.032602 1.413730 3 6 0 1.206373 -0.038837 1.973807 4 6 0 2.244746 -0.002985 0.838759 5 6 0 1.450734 -0.487867 -0.372868 6 1 0 1.500412 -1.572632 -0.436436 7 1 0 1.806613 -0.079933 -1.312435 8 6 0 3.507690 -0.782018 1.108540 9 8 0 3.906761 -1.682870 0.420594 10 8 0 4.265191 -0.204718 2.062748 11 1 0 5.074271 -0.735035 2.117377 12 1 0 2.529423 1.047372 0.723570 13 8 0 1.373523 -0.050792 3.154005 14 6 0 -1.096021 -0.865911 -0.596877 15 6 0 -2.165127 -1.278812 0.198264 16 6 0 -3.202043 -2.027533 -0.352951 17 6 0 -3.185945 -2.366158 -1.702220 18 6 0 -2.124689 -1.950127 -2.501056 19 6 0 -1.085884 -1.206420 -1.951280 20 1 0 -0.268301 -0.891482 -2.587209 21 1 0 -2.100877 -2.207588 -3.550961 22 1 0 -3.991407 -2.948282 -2.128295 23 1 0 -4.021383 -2.346379 0.276364 24 1 0 -2.182959 -1.020220 1.246324 25 1 0 -0.120912 1.015987 -0.337615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443155 0.000000 3 C 2.324831 1.355403 0.000000 4 C 2.383242 2.344424 1.538778 0.000000 5 C 1.538053 2.363369 2.401713 1.527614 0.000000 6 H 2.176793 2.851403 2.871978 2.154982 1.087761 7 H 2.196783 3.286275 3.340862 2.196705 1.084364 8 C 3.740985 3.626990 2.568476 1.508211 2.551894 9 O 4.244790 4.380770 3.522416 2.399827 2.844237 10 O 4.731244 4.345268 3.064604 2.370874 3.732770 11 H 5.532078 5.198128 3.932676 3.190137 4.403684 12 H 2.826261 2.860506 2.119765 1.094331 2.173179 13 O 3.456465 2.234466 1.192037 2.474203 3.554692 14 C 1.512240 2.424429 3.548729 3.737166 2.584387 15 C 2.533767 2.756483 4.007132 4.635186 3.745162 16 C 3.811702 4.144416 5.366828 5.931819 4.900949 17 C 4.311906 5.012780 6.182398 6.444654 5.176287 18 C 3.800128 4.837255 5.896898 5.834183 4.410333 19 C 2.515364 3.717594 4.692973 4.508400 3.072806 20 H 2.717367 4.099145 4.868730 4.340747 2.832188 21 H 4.657365 5.803103 6.794441 6.558532 5.066720 22 H 5.393167 6.062725 7.232498 7.507848 6.225115 23 H 4.674901 4.753440 5.961166 6.713580 5.815465 24 H 2.736870 2.376501 3.602765 4.561299 4.013591 25 H 1.095712 2.043380 2.866532 2.831695 2.175521 6 7 8 9 10 6 H 0.000000 7 H 1.757636 0.000000 8 C 2.653523 3.041004 0.000000 9 O 2.556789 3.159655 1.201691 0.000000 10 O 3.970027 4.177563 1.348183 2.238319 0.000000 11 H 4.471688 4.782296 1.863903 2.267276 0.968933 12 H 3.044487 2.436922 2.109947 3.072958 2.524682 13 O 3.901713 4.487483 3.045207 4.068477 3.094557 14 C 2.695674 3.091127 4.910156 5.170154 6.021077 15 C 3.731669 4.415229 5.766824 6.089378 6.780780 16 C 4.725144 5.458973 6.979096 7.159069 8.057161 17 C 4.918723 5.504943 7.430654 7.435032 8.623586 18 C 4.188857 4.512825 6.790976 6.707150 8.043963 19 C 3.019568 3.169170 5.535661 5.547909 6.763863 20 H 2.866729 2.566891 5.284756 5.206181 6.530413 21 H 4.803407 4.980602 7.429617 7.220824 8.720782 22 H 5.908881 6.519976 8.450222 8.395187 9.657298 23 H 5.621120 6.451868 7.734771 7.957168 8.743295 24 H 4.087061 4.831985 5.697299 6.181070 6.550591 25 H 3.056044 2.422121 4.300109 4.907225 5.146821 11 12 13 14 15 11 H 0.000000 12 H 3.405279 0.000000 13 O 3.903629 2.906731 0.000000 14 C 6.742166 4.306747 4.564228 0.000000 15 C 7.509166 5.265537 4.771424 1.394893 0.000000 16 C 8.733295 6.592696 6.094428 2.417477 1.392700 17 C 9.245596 7.085342 7.052134 2.800055 2.415829 18 C 8.638947 6.406557 6.915539 2.420658 2.781839 19 C 7.397546 5.030393 5.783433 1.396588 2.406355 20 H 7.120440 4.748439 6.030248 2.155736 3.392173 21 H 9.261814 7.092676 7.853648 3.396534 3.863086 22 H 10.252351 8.162083 8.067256 3.881337 3.396366 23 H 9.418953 7.391252 6.531122 3.392946 2.142775 24 H 7.314879 5.172500 4.150615 2.145376 1.079638 25 H 6.006912 2.855061 3.944967 2.135320 3.119629 16 17 18 19 20 16 C 0.000000 17 C 1.391206 0.000000 18 C 2.404379 1.391935 0.000000 19 C 2.776150 2.411903 1.390852 0.000000 20 H 3.858674 3.386816 2.138768 1.082605 0.000000 21 H 3.387071 2.149502 1.081273 2.142784 2.453423 22 H 2.150051 1.081285 2.149395 3.392267 4.278148 23 H 1.081212 2.147823 3.386522 3.857339 4.939879 24 H 2.147299 3.392852 3.861474 3.385693 4.287012 25 H 4.330891 4.763977 4.182515 2.911045 2.953106 21 22 23 24 25 21 H 0.000000 22 H 2.479256 0.000000 23 H 4.284393 2.479026 0.000000 24 H 4.942724 4.286719 2.465629 0.000000 25 H 4.963596 5.822602 5.186150 3.302581 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.332565 0.184658 0.896186 2 8 0 -0.264303 1.397660 0.391141 3 6 0 -1.588241 1.253412 0.139148 4 6 0 -1.992680 -0.180859 0.522726 5 6 0 -0.660566 -0.928574 0.522004 6 1 0 -0.453595 -1.312583 -0.474452 7 1 0 -0.634059 -1.762076 1.215126 8 6 0 -3.053841 -0.797438 -0.353897 9 8 0 -2.909752 -1.815313 -0.976176 10 8 0 -4.258023 -0.217945 -0.175767 11 1 0 -4.878623 -0.719267 -0.725641 12 1 0 -2.403927 -0.117718 1.534877 13 8 0 -2.258768 2.141415 -0.288399 14 6 0 1.734842 0.026607 0.352575 15 6 0 2.395048 1.088826 -0.265117 16 6 0 3.697542 0.929911 -0.731881 17 6 0 4.355722 -0.286542 -0.581895 18 6 0 3.703365 -1.347078 0.040342 19 6 0 2.400893 -1.191695 0.502827 20 1 0 1.908627 -2.027216 0.984089 21 1 0 4.204450 -2.297451 0.162228 22 1 0 5.366651 -0.408402 -0.945694 23 1 0 4.195093 1.759731 -1.214437 24 1 0 1.889346 2.035071 -0.385555 25 1 0 0.384912 0.296008 1.984967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4530681 0.3154193 0.2777472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 951.5230923923 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.56D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.004740 0.000481 0.001525 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.336635811 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0037 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 -0.000997657 -0.001647395 -0.004214580 2 8 -0.001425612 -0.000466403 0.002840084 3 6 -0.001741137 0.001386336 -0.002321664 4 6 -0.005752218 -0.003964436 0.001361871 5 6 -0.001309378 0.001126109 0.004275590 6 1 -0.000286177 -0.001629392 0.000008442 7 1 0.001040727 0.001521804 -0.002115670 8 6 0.012417732 0.016970057 -0.010314094 9 8 -0.003268302 -0.010416840 0.002776450 10 8 -0.004828423 -0.003997446 0.002751218 11 1 0.002263017 0.000067370 0.001635213 12 1 0.001369710 0.000607266 0.001871354 13 8 0.002239935 -0.000268392 0.001316970 14 6 -0.000480522 0.000031569 0.000722970 15 6 -0.000405712 -0.000988474 -0.002112382 16 6 0.001856792 0.000452342 -0.001751873 17 6 0.001490377 0.001350117 0.001261190 18 6 0.000329401 0.000537133 0.002058349 19 6 -0.001863910 -0.000238389 0.000521809 20 1 0.001036165 0.000310010 -0.000549877 21 1 -0.000027792 -0.000403776 -0.001444132 22 1 -0.001049003 -0.000734706 -0.000508339 23 1 -0.001224982 -0.000451901 0.000860233 24 1 0.000089000 0.000210027 0.001148381 25 1 0.000527969 0.000637410 -0.000077514 ------------------------------------------------------------------- Cartesian Forces: Max 0.016970057 RMS 0.003473023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005456574 RMS 0.001437805 Search for a local minimum. Step number 3 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.12D-03 DEPred=-9.79D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 8.4853D-01 1.7589D+00 Trust test= 9.32D-01 RLast= 5.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00520 0.00522 0.00882 0.01104 Eigenvalues --- 0.01253 0.01887 0.02104 0.02816 0.02829 Eigenvalues --- 0.02834 0.02848 0.02858 0.02866 0.02867 Eigenvalues --- 0.02871 0.03466 0.03883 0.04506 0.04790 Eigenvalues --- 0.05184 0.05583 0.06621 0.06778 0.08402 Eigenvalues --- 0.08712 0.13972 0.15850 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16240 0.16927 0.20415 Eigenvalues --- 0.21996 0.22001 0.22250 0.23466 0.24740 Eigenvalues --- 0.24905 0.25109 0.27004 0.27805 0.28413 Eigenvalues --- 0.29728 0.30172 0.30551 0.31514 0.31861 Eigenvalues --- 0.31991 0.32011 0.33150 0.33285 0.33296 Eigenvalues --- 0.33314 0.33411 0.40050 0.47809 0.50395 Eigenvalues --- 0.50601 0.50836 0.52365 0.56124 0.56649 Eigenvalues --- 0.56955 0.57500 0.99715 1.00002 RFO step: Lambda=-7.31491811D-03 EMin= 4.23736446D-03 Quartic linear search produced a step of -0.14261. Iteration 1 RMS(Cart)= 0.05834668 RMS(Int)= 0.01162320 Iteration 2 RMS(Cart)= 0.01211375 RMS(Int)= 0.00377778 Iteration 3 RMS(Cart)= 0.00031660 RMS(Int)= 0.00376474 Iteration 4 RMS(Cart)= 0.00000285 RMS(Int)= 0.00376474 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00376474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72717 0.00308 -0.00444 0.02185 0.01741 2.74458 R2 2.90650 0.00011 -0.00052 0.00190 0.00139 2.90789 R3 2.85772 0.00007 0.00145 -0.00473 -0.00327 2.85445 R4 2.07060 0.00056 0.00381 -0.01200 -0.00819 2.06241 R5 2.56134 0.00153 -0.00000 0.00249 0.00249 2.56383 R6 2.90787 -0.00021 -0.00273 0.00977 0.00703 2.91490 R7 2.25262 0.00162 0.00266 -0.00835 -0.00569 2.24694 R8 2.88677 -0.00046 0.00096 -0.00496 -0.00399 2.88278 R9 2.85011 0.00360 0.00429 -0.00403 0.00026 2.85037 R10 2.06799 0.00074 0.00346 -0.01037 -0.00690 2.06108 R11 2.05557 0.00161 0.00438 -0.01129 -0.00691 2.04866 R12 2.04915 0.00275 0.00495 -0.01033 -0.00537 2.04378 R13 2.27087 0.00513 0.00133 -0.00037 0.00095 2.27182 R14 2.54770 -0.00002 0.00785 -0.02614 -0.01829 2.52941 R15 1.83102 0.00195 0.00323 -0.00683 -0.00361 1.82741 R16 2.63597 -0.00049 -0.00641 0.02325 0.01684 2.65280 R17 2.63917 -0.00036 -0.00676 0.02473 0.01797 2.65714 R18 2.63182 -0.00068 -0.00666 0.02389 0.01723 2.64905 R19 2.04022 0.00116 0.00390 -0.01082 -0.00692 2.03330 R20 2.62900 -0.00115 -0.00649 0.02256 0.01607 2.64507 R21 2.04319 0.00156 0.00361 -0.00882 -0.00521 2.03798 R22 2.63038 -0.00067 -0.00667 0.02392 0.01725 2.64763 R23 2.04333 0.00138 0.00363 -0.00934 -0.00571 2.03762 R24 2.62833 -0.00093 -0.00625 0.02198 0.01573 2.64406 R25 2.04331 0.00150 0.00359 -0.00891 -0.00532 2.03799 R26 2.04583 0.00120 0.00326 -0.00848 -0.00522 2.04061 A1 1.82985 -0.00084 0.00090 -0.00582 -0.00494 1.82492 A2 1.92363 0.00098 0.00437 -0.00753 -0.00316 1.92047 A3 1.85676 -0.00008 0.00176 -0.00796 -0.00622 1.85055 A4 2.02156 -0.00001 -0.00193 0.00656 0.00469 2.02625 A5 1.92426 -0.00008 -0.00181 0.00287 0.00105 1.92531 A6 1.90024 0.00002 -0.00288 0.00981 0.00697 1.90722 A7 1.96016 -0.00131 -0.00088 -0.00062 -0.00154 1.95861 A8 1.88555 0.00141 0.00218 -0.00158 0.00050 1.88605 A9 2.13750 0.00159 0.00327 -0.00701 -0.00379 2.13371 A10 2.25999 -0.00298 -0.00542 0.00890 0.00343 2.26342 A11 1.79970 -0.00076 -0.00237 0.00570 0.00329 1.80299 A12 2.00544 -0.00024 -0.00245 0.00558 0.00309 2.00853 A13 1.84995 0.00007 0.00249 -0.01187 -0.00941 1.84054 A14 1.99673 0.00140 0.00123 0.00362 0.00487 2.00160 A15 1.93519 0.00062 -0.00256 0.01782 0.01532 1.95051 A16 1.87210 -0.00109 0.00340 -0.01999 -0.01665 1.85545 A17 1.78103 0.00173 0.00055 0.00484 0.00536 1.78639 A18 1.93427 -0.00084 -0.00269 0.00461 0.00192 1.93619 A19 1.96607 -0.00031 0.00143 -0.00530 -0.00386 1.96221 A20 1.91681 -0.00007 -0.00032 0.00148 0.00116 1.91797 A21 1.97931 -0.00104 -0.00019 -0.00364 -0.00382 1.97549 A22 1.88550 0.00051 0.00101 -0.00143 -0.00043 1.88508 A23 2.16869 0.00103 -0.00022 0.02685 0.00141 2.17010 A24 1.95619 -0.00091 0.00235 0.01479 -0.00806 1.94812 A25 2.14076 0.00141 0.00029 0.02754 0.00221 2.14297 A26 1.84909 0.00366 -0.02556 0.11271 0.08715 1.93624 A27 2.11587 0.00152 0.00003 0.00498 0.00501 2.12088 A28 2.08832 -0.00123 0.00149 -0.00946 -0.00797 2.08035 A29 2.07854 -0.00029 -0.00146 0.00431 0.00284 2.08139 A30 2.09921 -0.00002 0.00142 -0.00492 -0.00351 2.09570 A31 2.08877 -0.00005 0.00198 -0.00701 -0.00503 2.08374 A32 2.09518 0.00007 -0.00339 0.01191 0.00852 2.10370 A33 2.10145 0.00012 -0.00071 0.00280 0.00209 2.10354 A34 2.08562 -0.00001 0.00059 -0.00194 -0.00135 2.08427 A35 2.09612 -0.00011 0.00012 -0.00086 -0.00075 2.09537 A36 2.08596 0.00010 0.00012 -0.00026 -0.00014 2.08582 A37 2.09970 -0.00009 -0.00030 0.00072 0.00042 2.10012 A38 2.09753 -0.00001 0.00017 -0.00045 -0.00028 2.09725 A39 2.09718 -0.00010 -0.00021 0.00022 0.00001 2.09720 A40 2.09772 -0.00003 -0.00031 0.00090 0.00059 2.09831 A41 2.08827 0.00013 0.00052 -0.00113 -0.00061 2.08766 A42 2.10400 0.00018 0.00085 -0.00214 -0.00130 2.10270 A43 2.09927 -0.00025 -0.00050 0.00048 -0.00002 2.09926 A44 2.07992 0.00007 -0.00035 0.00166 0.00132 2.08123 D1 0.31523 -0.00014 -0.00322 0.01791 0.01466 0.32988 D2 2.50214 -0.00011 -0.00235 0.01776 0.01538 2.51752 D3 -1.72365 0.00037 -0.00238 0.02090 0.01846 -1.70519 D4 -0.50934 0.00001 0.00134 -0.00367 -0.00233 -0.51167 D5 1.53068 0.00049 0.00012 0.00261 0.00274 1.53341 D6 -2.63773 0.00033 0.00048 0.00039 0.00088 -2.63686 D7 -2.63334 -0.00061 -0.00368 0.00614 0.00244 -2.63091 D8 -0.59333 -0.00013 -0.00490 0.01242 0.00750 -0.58582 D9 1.52145 -0.00029 -0.00454 0.01019 0.00564 1.52709 D10 1.48263 -0.00056 0.00302 -0.01464 -0.01162 1.47101 D11 -2.76054 -0.00007 0.00180 -0.00836 -0.00655 -2.76709 D12 -0.64577 -0.00024 0.00216 -0.01058 -0.00842 -0.65418 D13 0.24503 0.00004 0.00358 -0.02193 -0.01835 0.22668 D14 -2.92904 0.00003 0.00593 -0.02814 -0.02220 -2.95124 D15 2.31820 -0.00032 0.00673 -0.03071 -0.02397 2.29423 D16 -0.85587 -0.00033 0.00909 -0.03692 -0.02782 -0.88370 D17 -1.78537 -0.00042 0.00069 -0.01378 -0.01309 -1.79847 D18 1.32374 -0.00043 0.00305 -0.01998 -0.01695 1.30679 D19 0.02222 -0.00039 0.00365 -0.02608 -0.02241 -0.00020 D20 -3.13642 0.00009 0.00634 -0.00846 -0.00225 -3.13867 D21 -0.35025 0.00069 -0.00204 0.02159 0.01957 -0.33068 D22 -2.53474 -0.00037 -0.00045 0.00944 0.00905 -2.52568 D23 1.68446 0.00107 -0.00495 0.03917 0.03426 1.71872 D24 2.80998 0.00009 -0.00497 0.00253 -0.00249 2.80748 D25 0.62549 -0.00097 -0.00338 -0.00961 -0.01301 0.61248 D26 -1.43850 0.00047 -0.00788 0.02012 0.01220 -1.42630 D27 0.51045 -0.00022 -0.00029 -0.00767 -0.00795 0.50250 D28 -1.54212 -0.00013 0.00264 -0.01609 -0.01346 -1.55558 D29 2.62973 -0.00003 0.00169 -0.01284 -0.01116 2.61857 D30 2.70058 -0.00022 -0.00431 0.00567 0.00136 2.70194 D31 0.64801 -0.00013 -0.00139 -0.00275 -0.00415 0.64386 D32 -1.46332 -0.00003 -0.00233 0.00050 -0.00184 -1.46516 D33 -1.46280 -0.00017 -0.00092 -0.00438 -0.00526 -1.46806 D34 2.76781 -0.00007 0.00201 -0.01280 -0.01077 2.75704 D35 0.65648 0.00003 0.00107 -0.00955 -0.00847 0.64801 D36 2.12085 -0.00465 -0.00068 -0.25354 -0.25294 1.86791 D37 -1.21694 0.00393 0.03226 0.13151 0.16244 -1.05450 D38 0.04329 -0.00454 0.00342 -0.26839 -0.26368 -0.22039 D39 2.98868 0.00405 0.03637 0.11667 0.15170 3.14038 D40 -2.11084 -0.00546 0.00330 -0.27879 -0.27413 -2.38497 D41 0.83455 0.00313 0.03624 0.10626 0.14124 0.97580 D42 -3.07052 -0.00430 -0.03723 -0.13689 -0.17291 3.03976 D43 -0.12149 0.00408 -0.00489 0.24097 0.23486 0.11337 D44 3.11638 -0.00003 0.00235 -0.00678 -0.00443 3.11195 D45 -0.03153 -0.00007 0.00346 -0.01093 -0.00747 -0.03899 D46 0.00709 -0.00001 -0.00001 -0.00036 -0.00038 0.00671 D47 -3.14082 -0.00005 0.00109 -0.00450 -0.00341 3.13896 D48 -3.11288 -0.00004 -0.00252 0.00656 0.00403 -3.10885 D49 0.02608 0.00005 -0.00263 0.00891 0.00627 0.03235 D50 -0.00307 -0.00001 -0.00021 0.00051 0.00030 -0.00277 D51 3.13589 0.00008 -0.00032 0.00286 0.00255 3.13844 D52 -0.00515 -0.00002 -0.00003 -0.00011 -0.00014 -0.00529 D53 3.13473 0.00001 0.00053 -0.00110 -0.00057 3.13417 D54 -3.14040 0.00003 -0.00113 0.00411 0.00298 -3.13743 D55 -0.00052 0.00006 -0.00057 0.00312 0.00255 0.00203 D56 -0.00092 0.00005 0.00028 0.00045 0.00074 -0.00018 D57 3.14063 0.00001 0.00082 -0.00217 -0.00135 3.13928 D58 -3.14079 0.00002 -0.00028 0.00145 0.00117 -3.13962 D59 0.00076 -0.00002 0.00025 -0.00117 -0.00091 -0.00016 D60 0.00494 -0.00007 -0.00051 -0.00028 -0.00080 0.00415 D61 3.14107 -0.00005 0.00033 -0.00215 -0.00182 3.13925 D62 -3.13660 -0.00002 -0.00105 0.00233 0.00129 -3.13532 D63 -0.00048 -0.00001 -0.00020 0.00047 0.00026 -0.00021 D64 -0.00295 0.00005 0.00048 -0.00020 0.00027 -0.00268 D65 3.14125 -0.00004 0.00058 -0.00253 -0.00195 3.13930 D66 -3.13910 0.00003 -0.00036 0.00165 0.00129 -3.13782 D67 0.00509 -0.00006 -0.00026 -0.00068 -0.00094 0.00416 Item Value Threshold Converged? Maximum Force 0.005457 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.365640 0.001800 NO RMS Displacement 0.063778 0.001200 NO Predicted change in Energy=-5.433042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033065 -0.013818 -0.050601 2 8 0 0.002157 -0.024902 1.401399 3 6 0 1.246607 -0.001068 1.941269 4 6 0 2.268503 0.029658 0.786246 5 6 0 1.460427 -0.462059 -0.410578 6 1 0 1.521718 -1.542309 -0.478290 7 1 0 1.797910 -0.048428 -1.351165 8 6 0 3.544505 -0.733246 1.041020 9 8 0 3.822287 -1.782183 0.523483 10 8 0 4.204072 -0.251042 2.101230 11 1 0 4.970919 -0.801619 2.310865 12 1 0 2.554007 1.076781 0.678546 13 8 0 1.428789 -0.008366 3.116233 14 6 0 -1.088527 -0.864332 -0.598591 15 6 0 -2.137538 -1.311713 0.219999 16 6 0 -3.181733 -2.069823 -0.327735 17 6 0 -3.193467 -2.382509 -1.692023 18 6 0 -2.151012 -1.931592 -2.512352 19 6 0 -1.104314 -1.178667 -1.969011 20 1 0 -0.307330 -0.840497 -2.614393 21 1 0 -2.147357 -2.167639 -3.564654 22 1 0 -3.997132 -2.967660 -2.109602 23 1 0 -3.978735 -2.413920 0.312148 24 1 0 -2.126395 -1.074502 1.269441 25 1 0 -0.124133 1.024585 -0.347443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452370 0.000000 3 C 2.332465 1.356718 0.000000 4 C 2.387338 2.348981 1.542496 0.000000 5 C 1.538788 2.366626 2.406121 1.525503 0.000000 6 H 2.176073 2.853913 2.881905 2.151236 1.084104 7 H 2.192565 3.286622 3.338607 2.189995 1.081521 8 C 3.746922 3.630407 2.574270 1.508349 2.554224 9 O 4.220769 4.295598 3.437530 2.401262 2.862442 10 O 4.699356 4.265793 2.972318 2.356778 3.725760 11 H 5.529878 5.110677 3.827268 3.212249 4.454785 12 H 2.841867 2.871961 2.113178 1.090677 2.179481 13 O 3.460768 2.230742 1.189027 2.476976 3.556014 14 C 1.510509 2.427796 3.556538 3.739872 2.587342 15 C 2.543477 2.762224 4.016590 4.640378 3.750319 16 C 3.826080 4.160380 5.388722 5.945910 4.913392 17 C 4.326138 5.033843 6.211789 6.464787 5.195090 18 C 3.808972 4.856856 5.924987 5.853149 4.429388 19 C 2.516108 3.730296 4.712097 4.519666 3.085472 20 H 2.715197 4.109447 4.886043 4.353897 2.850435 21 H 4.662806 5.820087 6.821159 6.577101 5.086581 22 H 5.404365 6.081222 7.259960 7.525160 6.240967 23 H 4.688989 4.768792 5.981647 6.724867 5.823795 24 H 2.744235 2.376932 3.602882 4.557167 4.007848 25 H 1.091378 2.043482 2.858163 2.828398 2.173690 6 7 8 9 10 6 H 0.000000 7 H 1.752105 0.000000 8 C 2.656040 3.040085 0.000000 9 O 2.520655 3.258575 1.202196 0.000000 10 O 3.939075 4.213039 1.338504 2.231465 0.000000 11 H 4.497220 4.903646 1.910979 2.339999 0.967025 12 H 3.043603 2.440800 2.094916 3.131494 2.551442 13 O 3.909247 4.482801 3.050937 3.949381 2.965016 14 C 2.699538 3.092505 4.916350 5.120312 5.973002 15 C 3.732417 4.421786 5.770122 5.986063 6.699258 16 C 4.735335 5.470858 6.993011 7.061417 7.984858 17 C 4.940855 5.520684 7.455860 7.381710 8.582277 18 C 4.216384 4.526438 6.819193 6.702157 8.030969 19 C 3.041469 3.175228 5.556096 5.554111 6.753244 20 H 2.898429 2.579758 5.311325 5.271315 6.552655 21 H 4.835162 4.995570 7.461032 7.245556 8.724461 22 H 5.928787 6.532966 8.473211 8.335574 9.610976 23 H 5.624899 6.460015 7.743066 7.829413 8.650849 24 H 4.072117 4.829138 5.685749 6.036893 6.437761 25 H 3.052031 2.419311 4.298454 4.920436 5.133866 11 12 13 14 15 11 H 0.000000 12 H 3.469051 0.000000 13 O 3.718139 2.895855 0.000000 14 C 6.722035 4.320538 4.568312 0.000000 15 C 7.427118 5.284483 4.775518 1.403803 0.000000 16 C 8.662349 6.619096 6.112892 2.430655 1.401816 17 C 9.229275 7.114755 7.079628 2.816243 2.432574 18 C 8.675377 6.431900 6.942243 2.435241 2.801816 19 C 7.440965 5.047763 5.800510 1.406096 2.424256 20 H 7.219389 4.765149 6.045380 2.162012 3.406682 21 H 9.330466 7.115745 7.879438 3.408411 3.880246 22 H 10.230259 8.188326 8.093664 3.894499 3.409882 23 H 9.310784 7.415926 6.549115 3.403524 2.147874 24 H 7.178502 5.184914 4.145675 2.147297 1.075974 25 H 6.030024 2.868416 3.933906 2.135682 3.135933 16 17 18 19 20 16 C 0.000000 17 C 1.399711 0.000000 18 C 2.419513 1.401063 0.000000 19 C 2.793495 2.427039 1.399176 0.000000 20 H 3.873272 3.399758 2.144776 1.079843 0.000000 21 H 3.399580 2.155751 1.078458 2.147576 2.459675 22 H 2.155466 1.078263 2.154948 3.404212 4.288855 23 H 1.078455 2.152750 3.398678 3.871929 4.951719 24 H 2.157632 3.408781 3.877778 3.397509 4.295104 25 H 4.350249 4.778806 4.187368 2.905951 2.941284 21 22 23 24 25 21 H 0.000000 22 H 2.485735 0.000000 23 H 4.294670 2.484318 0.000000 24 H 4.956195 4.301353 2.478229 0.000000 25 H 4.963282 5.834667 5.207335 3.321074 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.332545 0.169113 0.914314 2 8 0 -0.294909 1.375640 0.404437 3 6 0 -1.623917 1.210374 0.187386 4 6 0 -1.994811 -0.236918 0.570893 5 6 0 -0.651116 -0.959036 0.557162 6 1 0 -0.451278 -1.347537 -0.435014 7 1 0 -0.603848 -1.783947 1.254998 8 6 0 -3.060306 -0.872589 -0.286869 9 8 0 -2.851394 -1.729486 -1.103789 10 8 0 -4.211387 -0.191993 -0.228591 11 1 0 -4.858323 -0.553309 -0.849930 12 1 0 -2.409474 -0.173639 1.577684 13 8 0 -2.311810 2.084608 -0.232498 14 6 0 1.728807 0.035417 0.353766 15 6 0 2.361144 1.102739 -0.303225 16 6 0 3.671098 0.956814 -0.780526 17 6 0 4.362557 -0.247113 -0.602666 18 6 0 3.735968 -1.311629 0.058521 19 6 0 2.426897 -1.172009 0.532368 20 1 0 1.957443 -2.002685 1.037988 21 1 0 4.257222 -2.245094 0.199979 22 1 0 5.369305 -0.356614 -0.972962 23 1 0 4.144274 1.781316 -1.289807 24 1 0 1.828102 2.026851 -0.443238 25 1 0 0.389398 0.293510 1.997088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4609788 0.3148786 0.2801038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 951.7244631606 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.63D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 -0.007568 0.000174 -0.003879 Ang= -0.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.334275469 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0039 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 0.000350115 -0.004095129 0.001812575 2 8 0.000533295 0.000883020 -0.001582890 3 6 -0.001754995 -0.004583955 -0.004313297 4 6 0.003610624 0.006358991 -0.007464094 5 6 -0.002338752 0.003556627 0.004258158 6 1 -0.000029343 -0.004011513 0.000488523 7 1 0.001325427 0.002371558 -0.004258841 8 6 -0.013595088 -0.023689475 0.024948157 9 8 0.006475256 0.000654748 -0.012494182 10 8 0.004613920 0.017823028 -0.000680310 11 1 -0.000295822 -0.004719492 -0.003327002 12 1 -0.001732402 0.005000870 -0.000575990 13 8 0.002739627 0.001338119 0.005057777 14 6 -0.005774593 -0.003652630 -0.003535828 15 6 0.000640553 -0.003081145 -0.013200305 16 6 0.008748615 0.003604621 -0.006690428 17 6 0.009391600 0.006917434 0.005018439 18 6 0.000359640 0.002482059 0.011546306 19 6 -0.009520581 -0.003723680 0.006773884 20 1 0.002180484 0.000961755 -0.001597279 21 1 -0.000156622 -0.000795829 -0.003186409 22 1 -0.002512246 -0.001705208 -0.001172290 23 1 -0.002522942 -0.001082755 0.001895270 24 1 -0.000602764 0.000491499 0.003476254 25 1 -0.000133007 0.002696484 -0.001196196 ------------------------------------------------------------------- Cartesian Forces: Max 0.024948157 RMS 0.006478405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009979361 RMS 0.002953033 Search for a local minimum. Step number 4 out of a maximum of 147 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= 2.36D-03 DEPred=-5.43D-03 R=-4.34D-01 Trust test=-4.34D-01 RLast= 6.18D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00517 0.00520 0.00880 0.01109 Eigenvalues --- 0.01888 0.02017 0.02814 0.02829 0.02834 Eigenvalues --- 0.02848 0.02858 0.02866 0.02867 0.02871 Eigenvalues --- 0.03438 0.03875 0.04408 0.04704 0.05165 Eigenvalues --- 0.05273 0.05565 0.06668 0.07019 0.08449 Eigenvalues --- 0.08772 0.14116 0.15925 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.17442 0.20329 Eigenvalues --- 0.21996 0.21999 0.22289 0.23457 0.24650 Eigenvalues --- 0.24861 0.24919 0.26930 0.27831 0.28387 Eigenvalues --- 0.29660 0.29989 0.30536 0.31488 0.31786 Eigenvalues --- 0.31943 0.32000 0.33042 0.33285 0.33295 Eigenvalues --- 0.33312 0.33408 0.39982 0.48517 0.50468 Eigenvalues --- 0.50644 0.50827 0.52365 0.56123 0.56649 Eigenvalues --- 0.56958 0.58020 0.99367 0.99743 RFO step: Lambda=-1.35079513D-03 EMin= 4.22517640D-03 Quartic linear search produced a step of -0.61671. Iteration 1 RMS(Cart)= 0.05214263 RMS(Int)= 0.00528102 Iteration 2 RMS(Cart)= 0.00732236 RMS(Int)= 0.00114977 Iteration 3 RMS(Cart)= 0.00010342 RMS(Int)= 0.00114760 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00114760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74458 0.00008 -0.01074 0.00356 -0.00718 2.73740 R2 2.90789 -0.00124 -0.00086 -0.00177 -0.00266 2.90523 R3 2.85445 -0.00016 0.00202 0.00026 0.00228 2.85673 R4 2.06241 0.00291 0.00505 0.00524 0.01029 2.07270 R5 2.56383 0.00070 -0.00153 0.00244 0.00092 2.56475 R6 2.91490 -0.00127 -0.00433 -0.00159 -0.00591 2.90899 R7 2.24694 0.00541 0.00351 0.00365 0.00715 2.25409 R8 2.88278 -0.00071 0.00246 -0.00167 0.00080 2.88358 R9 2.85037 0.00408 -0.00016 0.01408 0.01392 2.86428 R10 2.06108 0.00440 0.00426 0.00725 0.01151 2.07259 R11 2.04866 0.00397 0.00426 0.00868 0.01294 2.06160 R12 2.04378 0.00502 0.00331 0.01238 0.01569 2.05947 R13 2.27182 0.00630 -0.00059 0.00608 0.00549 2.27731 R14 2.52941 0.00367 0.01128 0.00463 0.01591 2.54532 R15 1.82741 0.00173 0.00222 0.00460 0.00683 1.83424 R16 2.65280 -0.00877 -0.01038 -0.00748 -0.01786 2.63494 R17 2.65714 -0.00858 -0.01108 -0.00723 -0.01831 2.63882 R18 2.64905 -0.00904 -0.01062 -0.00788 -0.01851 2.63054 R19 2.03330 0.00349 0.00427 0.00691 0.01118 2.04448 R20 2.64507 -0.00929 -0.00991 -0.00856 -0.01847 2.62660 R21 2.03798 0.00333 0.00321 0.00747 0.01068 2.04867 R22 2.64763 -0.00892 -0.01064 -0.00778 -0.01842 2.62921 R23 2.03762 0.00325 0.00352 0.00702 0.01054 2.04816 R24 2.64406 -0.00886 -0.00970 -0.00798 -0.01768 2.62638 R25 2.03799 0.00328 0.00328 0.00728 0.01056 2.04855 R26 2.04061 0.00286 0.00322 0.00614 0.00936 2.04997 A1 1.82492 -0.00037 0.00304 -0.00264 0.00041 1.82532 A2 1.92047 0.00090 0.00195 0.00915 0.01109 1.93157 A3 1.85055 0.00003 0.00384 -0.00223 0.00161 1.85215 A4 2.02625 -0.00046 -0.00289 -0.00087 -0.00378 2.02248 A5 1.92531 0.00002 -0.00065 -0.00347 -0.00412 1.92119 A6 1.90722 -0.00008 -0.00430 0.00002 -0.00430 1.90291 A7 1.95861 0.00038 0.00095 -0.00265 -0.00165 1.95697 A8 1.88605 -0.00089 -0.00031 0.00465 0.00440 1.89045 A9 2.13371 0.00265 0.00234 0.00749 0.00981 2.14351 A10 2.26342 -0.00176 -0.00212 -0.01214 -0.01427 2.24915 A11 1.80299 0.00070 -0.00203 -0.00249 -0.00451 1.79849 A12 2.00853 -0.00264 -0.00191 -0.01144 -0.01329 1.99524 A13 1.84054 0.00019 0.00581 -0.00222 0.00363 1.84417 A14 2.00160 0.00088 -0.00300 0.00699 0.00386 2.00546 A15 1.95051 -0.00156 -0.00945 0.00367 -0.00581 1.94469 A16 1.85545 0.00219 0.01027 0.00470 0.01503 1.87047 A17 1.78639 0.00019 -0.00331 0.00635 0.00308 1.78947 A18 1.93619 -0.00049 -0.00118 -0.00467 -0.00587 1.93031 A19 1.96221 0.00011 0.00238 -0.00114 0.00124 1.96345 A20 1.91797 -0.00006 -0.00071 -0.00057 -0.00129 1.91668 A21 1.97549 -0.00017 0.00235 -0.00362 -0.00127 1.97422 A22 1.88508 0.00038 0.00026 0.00341 0.00368 1.88875 A23 2.17010 0.00012 -0.00087 -0.00174 0.00514 2.17524 A24 1.94812 -0.00117 0.00497 -0.00699 0.00572 1.95385 A25 2.14297 0.00358 -0.00136 0.00462 0.01100 2.15397 A26 1.93624 -0.00998 -0.05375 -0.00698 -0.06072 1.87551 A27 2.12088 0.00074 -0.00309 0.00506 0.00197 2.12285 A28 2.08035 -0.00001 0.00491 -0.00310 0.00181 2.08216 A29 2.08139 -0.00074 -0.00175 -0.00192 -0.00367 2.07772 A30 2.09570 0.00057 0.00216 0.00115 0.00331 2.09902 A31 2.08374 0.00042 0.00310 0.00119 0.00430 2.08804 A32 2.10370 -0.00099 -0.00525 -0.00235 -0.00760 2.09610 A33 2.10354 -0.00020 -0.00129 -0.00029 -0.00158 2.10196 A34 2.08427 0.00020 0.00083 0.00063 0.00146 2.08573 A35 2.09537 -0.00000 0.00046 -0.00033 0.00013 2.09550 A36 2.08582 0.00019 0.00009 0.00038 0.00047 2.08629 A37 2.10012 -0.00021 -0.00026 -0.00067 -0.00093 2.09919 A38 2.09725 0.00002 0.00017 0.00028 0.00046 2.09770 A39 2.09720 -0.00017 -0.00001 -0.00071 -0.00072 2.09648 A40 2.09831 -0.00011 -0.00036 -0.00046 -0.00082 2.09748 A41 2.08766 0.00027 0.00037 0.00118 0.00155 2.08921 A42 2.10270 0.00034 0.00080 0.00139 0.00219 2.10489 A43 2.09926 -0.00032 0.00001 -0.00172 -0.00171 2.09755 A44 2.08123 -0.00002 -0.00081 0.00033 -0.00048 2.08075 D1 0.32988 -0.00010 -0.00904 0.00573 -0.00333 0.32655 D2 2.51752 -0.00036 -0.00949 0.00829 -0.00120 2.51632 D3 -1.70519 0.00003 -0.01139 0.01180 0.00043 -1.70476 D4 -0.51167 0.00015 0.00144 0.00088 0.00234 -0.50933 D5 1.53341 -0.00004 -0.00169 0.00159 -0.00009 1.53332 D6 -2.63686 0.00018 -0.00054 0.00185 0.00131 -2.63555 D7 -2.63091 -0.00045 -0.00150 -0.00824 -0.00973 -2.64063 D8 -0.58582 -0.00063 -0.00463 -0.00753 -0.01216 -0.59798 D9 1.52709 -0.00041 -0.00348 -0.00727 -0.01076 1.51633 D10 1.47101 -0.00000 0.00717 -0.00460 0.00257 1.47358 D11 -2.76709 -0.00018 0.00404 -0.00389 0.00014 -2.76695 D12 -0.65418 0.00003 0.00519 -0.00363 0.00154 -0.65264 D13 0.22668 -0.00006 0.01131 -0.03763 -0.02633 0.20036 D14 -2.95124 0.00001 0.01369 -0.03642 -0.02273 -2.97398 D15 2.29423 -0.00017 0.01478 -0.03477 -0.01999 2.27425 D16 -0.88370 -0.00011 0.01716 -0.03356 -0.01639 -0.90009 D17 -1.79847 -0.00056 0.00807 -0.04015 -0.03207 -1.83054 D18 1.30679 -0.00049 0.01045 -0.03894 -0.02848 1.27831 D19 -0.00020 0.00007 0.01382 -0.01168 0.00215 0.00195 D20 -3.13867 -0.00083 0.00139 -0.01400 -0.01279 3.13173 D21 -0.33068 -0.00004 -0.01207 0.01283 0.00074 -0.32994 D22 -2.52568 -0.00002 -0.00558 0.01299 0.00737 -2.51832 D23 1.71872 -0.00140 -0.02113 0.01493 -0.00621 1.71250 D24 2.80748 0.00096 0.00154 0.01543 0.01692 2.82440 D25 0.61248 0.00098 0.00802 0.01560 0.02355 0.63603 D26 -1.42630 -0.00040 -0.00752 0.01753 0.00997 -1.41634 D27 0.50250 0.00030 0.00491 -0.00748 -0.00258 0.49991 D28 -1.55558 0.00079 0.00830 -0.00519 0.00313 -1.55246 D29 2.61857 0.00046 0.00688 -0.00670 0.00020 2.61878 D30 2.70194 -0.00197 -0.00084 -0.01943 -0.02029 2.68166 D31 0.64386 -0.00148 0.00256 -0.01714 -0.01458 0.62928 D32 -1.46516 -0.00182 0.00114 -0.01865 -0.01750 -1.48267 D33 -1.46806 0.00037 0.00325 -0.00515 -0.00195 -1.47001 D34 2.75704 0.00087 0.00664 -0.00285 0.00376 2.76080 D35 0.64801 0.00053 0.00522 -0.00436 0.00083 0.64885 D36 1.86791 0.00527 0.15599 -0.14518 0.01075 1.87866 D37 -1.05450 -0.00757 -0.10018 -0.12555 -0.22560 -1.28010 D38 -0.22039 0.00571 0.16262 -0.13829 0.02427 -0.19612 D39 3.14038 -0.00713 -0.09355 -0.11866 -0.21207 2.92830 D40 -2.38497 0.00549 0.16906 -0.15118 0.01771 -2.36727 D41 0.97580 -0.00735 -0.08711 -0.13155 -0.21864 0.75716 D42 3.03976 0.00539 0.10664 -0.02416 0.08289 3.12265 D43 0.11337 -0.00673 -0.14484 -0.00399 -0.14924 -0.03587 D44 3.11195 0.00008 0.00273 0.00097 0.00371 3.11566 D45 -0.03899 0.00010 0.00460 0.00031 0.00491 -0.03408 D46 0.00671 0.00000 0.00023 -0.00022 0.00001 0.00673 D47 3.13896 0.00002 0.00210 -0.00088 0.00121 3.14017 D48 -3.10885 -0.00011 -0.00248 -0.00180 -0.00428 -3.11313 D49 0.03235 -0.00006 -0.00387 0.00056 -0.00330 0.02905 D50 -0.00277 -0.00002 -0.00019 -0.00047 -0.00066 -0.00343 D51 3.13844 0.00003 -0.00157 0.00189 0.00032 3.13876 D52 -0.00529 -0.00001 0.00009 -0.00036 -0.00028 -0.00556 D53 3.13417 0.00004 0.00035 0.00080 0.00115 3.13532 D54 -3.13743 -0.00004 -0.00183 0.00029 -0.00155 -3.13897 D55 0.00203 0.00001 -0.00157 0.00145 -0.00012 0.00191 D56 -0.00018 0.00004 -0.00046 0.00162 0.00116 0.00098 D57 3.13928 0.00005 0.00083 0.00081 0.00163 3.14092 D58 -3.13962 -0.00001 -0.00072 0.00044 -0.00028 -3.13990 D59 -0.00016 0.00000 0.00056 -0.00037 0.00020 0.00004 D60 0.00415 -0.00006 0.00049 -0.00231 -0.00182 0.00233 D61 3.13925 -0.00001 0.00112 -0.00107 0.00005 3.13930 D62 -3.13532 -0.00007 -0.00079 -0.00150 -0.00229 -3.13760 D63 -0.00021 -0.00001 -0.00016 -0.00026 -0.00042 -0.00063 D64 -0.00268 0.00006 -0.00017 0.00175 0.00158 -0.00109 D65 3.13930 0.00001 0.00120 -0.00059 0.00061 3.13991 D66 -3.13782 -0.00000 -0.00079 0.00053 -0.00027 -3.13809 D67 0.00416 -0.00005 0.00058 -0.00181 -0.00124 0.00292 Item Value Threshold Converged? Maximum Force 0.009979 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.297493 0.001800 NO RMS Displacement 0.055480 0.001200 NO Predicted change in Energy=-2.245054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023015 -0.024591 -0.036485 2 8 0 -0.021363 -0.015248 1.411373 3 6 0 1.219583 0.000716 1.960741 4 6 0 2.253462 0.006067 0.820246 5 6 0 1.448079 -0.490127 -0.377086 6 1 0 1.494236 -1.578899 -0.428291 7 1 0 1.802023 -0.089076 -1.326611 8 6 0 3.512113 -0.785318 1.115022 9 8 0 3.789087 -1.844280 0.610887 10 8 0 4.307808 -0.154388 1.999894 11 1 0 5.080075 -0.721984 2.153438 12 1 0 2.551683 1.054153 0.695833 13 8 0 1.404707 0.020393 3.138936 14 6 0 -1.098670 -0.867402 -0.599316 15 6 0 -2.145168 -1.321623 0.202391 16 6 0 -3.179681 -2.070145 -0.351888 17 6 0 -3.184637 -2.367162 -1.709711 18 6 0 -2.145629 -1.911756 -2.515212 19 6 0 -1.109797 -1.167622 -1.963020 20 1 0 -0.306296 -0.821252 -2.604266 21 1 0 -2.137957 -2.139162 -3.575109 22 1 0 -3.991089 -2.950702 -2.138461 23 1 0 -3.984160 -2.422015 0.283952 24 1 0 -2.145510 -1.095656 1.260420 25 1 0 -0.118623 1.016209 -0.352236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448568 0.000000 3 C 2.328374 1.357206 0.000000 4 C 2.389523 2.350471 1.539371 0.000000 5 C 1.537381 2.362913 2.399703 1.525927 0.000000 6 H 2.175747 2.850686 2.877167 2.155779 1.090952 7 H 2.198511 3.290402 3.339758 2.195869 1.089824 8 C 3.752130 3.628538 2.566863 1.515714 2.563935 9 O 4.232453 4.301821 3.439253 2.413661 2.879260 10 O 4.745854 4.371206 3.092365 2.374374 3.733739 11 H 5.554815 5.203346 3.932280 3.208926 4.432686 12 H 2.845020 2.876835 2.117596 1.096768 2.180344 13 O 3.463293 2.240406 1.192812 2.469192 3.553157 14 C 1.511716 2.435083 3.561154 3.743647 2.584115 15 C 2.537789 2.771065 4.020190 4.635995 3.733444 16 C 3.813271 4.160128 5.384259 5.933261 4.890118 17 C 4.310030 5.027820 6.202921 6.450257 5.173124 18 C 3.795852 4.850496 5.917462 5.844255 4.416712 19 C 2.510243 3.728161 4.710300 4.520578 3.084950 20 H 2.708618 4.105629 4.882953 4.354779 2.854436 21 H 4.654360 5.818589 6.818928 6.573105 5.079992 22 H 5.393836 6.080866 7.257095 7.516039 6.224260 23 H 4.680574 4.771516 5.979982 6.714992 5.803308 24 H 2.744384 2.387900 3.607815 4.556149 3.995244 25 H 1.096825 2.045404 2.858651 2.832294 2.173528 6 7 8 9 10 6 H 0.000000 7 H 1.766715 0.000000 8 C 2.661469 3.061165 0.000000 9 O 2.533113 3.283757 1.205100 0.000000 10 O 3.980138 4.165196 1.346923 2.248142 0.000000 11 H 4.500875 4.822545 1.881708 2.303402 0.970638 12 H 3.052018 2.441156 2.117027 3.152665 2.499024 13 O 3.910353 4.484523 3.030933 3.943767 3.123452 14 C 2.694186 3.090108 4.919859 5.129235 6.041050 15 C 3.702596 4.408780 5.755463 5.971216 6.799585 16 C 4.700283 5.449045 6.970130 7.038585 8.078582 17 C 4.914799 5.495746 7.438267 7.368271 8.648368 18 C 4.208877 4.507648 6.815974 6.708048 8.069781 19 C 3.050497 3.169696 5.566198 5.575117 6.788356 20 H 2.924177 2.571671 5.330539 5.306219 6.552324 21 H 4.838303 4.978156 7.466828 7.262188 8.750307 22 H 5.907226 6.512154 8.460029 8.325517 9.685920 23 H 5.588466 6.443324 7.717744 7.801541 8.766032 24 H 4.041413 4.825862 5.667993 6.016791 6.563392 25 H 3.056417 2.420733 4.310521 4.937631 5.147437 11 12 13 14 15 11 H 0.000000 12 H 3.416437 0.000000 13 O 3.876939 2.890149 0.000000 14 C 6.765774 4.323755 4.585805 0.000000 15 C 7.508015 5.286607 4.798533 1.394350 0.000000 16 C 8.736004 6.611164 6.129667 2.416282 1.392023 17 C 9.270168 7.099114 7.090267 2.798842 2.414495 18 C 8.684621 6.416554 6.950357 2.420218 2.780939 19 C 7.447036 5.041054 5.810686 1.396404 2.405144 20 H 7.187392 4.751404 6.051468 2.156342 3.392514 21 H 9.323338 7.101474 7.892562 3.398946 3.864961 22 H 10.279767 8.178017 8.111285 3.882679 3.397192 23 H 9.409859 7.414218 6.569336 3.394560 2.144622 24 H 7.290143 5.196543 4.168744 2.146298 1.081890 25 H 6.027120 2.868871 3.937063 2.137646 3.143240 16 17 18 19 20 16 C 0.000000 17 C 1.389938 0.000000 18 C 2.402981 1.391317 0.000000 19 C 2.773935 2.409985 1.389820 0.000000 20 H 3.858663 3.387465 2.140158 1.084796 0.000000 21 H 3.388082 2.151100 1.084045 2.144722 2.456503 22 H 2.150722 1.083840 2.151063 3.392934 4.281265 23 H 1.084109 2.148706 3.387606 3.858024 4.942766 24 H 2.149111 3.393847 3.862825 3.386510 4.288800 25 H 4.346914 4.763443 4.166557 2.888974 2.912581 21 22 23 24 25 21 H 0.000000 22 H 2.481260 0.000000 23 H 4.287286 2.479444 0.000000 24 H 4.946848 4.289494 2.468472 0.000000 25 H 4.941760 5.824344 5.212341 3.341991 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.337903 0.190310 0.897736 2 8 0 -0.280655 1.397401 0.389140 3 6 0 -1.609390 1.235497 0.164959 4 6 0 -1.991601 -0.206831 0.543463 5 6 0 -0.648982 -0.931942 0.536975 6 1 0 -0.442192 -1.318444 -0.462039 7 1 0 -0.608864 -1.764269 1.239355 8 6 0 -3.054640 -0.824038 -0.343324 9 8 0 -2.849325 -1.686028 -1.160077 10 8 0 -4.275146 -0.309457 -0.098835 11 1 0 -4.898177 -0.734709 -0.709678 12 1 0 -2.409411 -0.146501 1.555735 13 8 0 -2.307207 2.111650 -0.245173 14 6 0 1.739102 0.037704 0.351259 15 6 0 2.377779 1.076964 -0.324199 16 6 0 3.680092 0.915991 -0.788737 17 6 0 4.359820 -0.278143 -0.579118 18 6 0 3.729116 -1.316436 0.099059 19 6 0 2.427504 -1.159120 0.560207 20 1 0 1.949244 -1.978749 1.085810 21 1 0 4.248774 -2.252969 0.266437 22 1 0 5.373531 -0.400913 -0.942472 23 1 0 4.162776 1.730065 -1.317501 24 1 0 1.852900 2.007912 -0.492499 25 1 0 0.389871 0.310314 1.986737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4633150 0.3130080 0.2789645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 950.8088475105 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.56D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.003541 0.000058 -0.003092 Ang= -0.54 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.004126 -0.000094 0.000784 Ang= 0.48 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) = -726.339014644 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0038 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 0.000179716 0.000296003 -0.001308913 2 8 0.000108468 -0.000349303 0.001331028 3 6 -0.000491047 -0.001128925 -0.000641314 4 6 0.001310253 0.002036315 -0.001874924 5 6 0.000847039 -0.000394107 -0.000219644 6 1 0.000148547 0.000351651 0.000182664 7 1 -0.000366708 -0.000125399 0.000450984 8 6 0.000253545 -0.002751176 0.001014148 9 8 -0.000774193 0.001786781 0.001393251 10 8 -0.001196014 0.000644305 -0.001972999 11 1 -0.000499136 -0.000342602 0.000023808 12 1 -0.000437024 -0.000363905 0.000888490 13 8 0.000439726 0.000155004 0.000036441 14 6 -0.000245736 0.000329286 0.001008865 15 6 0.000467023 -0.000237009 0.000174956 16 6 -0.000235120 -0.000211547 0.000002132 17 6 -0.000282540 -0.000161427 0.000118283 18 6 0.000309788 0.000023052 -0.000279323 19 6 -0.000023395 0.000247234 -0.000485431 20 1 -0.000148647 -0.000003657 0.000155697 21 1 -0.000015761 0.000087449 0.000369598 22 1 0.000237177 0.000207139 0.000130480 23 1 0.000283321 0.000149435 -0.000220554 24 1 0.000007212 0.000010803 -0.000290835 25 1 0.000123506 -0.000255397 0.000013111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751176 RMS 0.000740600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330402 RMS 0.000493214 Search for a local minimum. Step number 5 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 DE= -2.38D-03 DEPred=-2.25D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 7.1352D-01 1.4412D+00 Trust test= 1.06D+00 RLast= 4.80D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00512 0.00517 0.00890 0.01096 Eigenvalues --- 0.01885 0.02008 0.02815 0.02829 0.02834 Eigenvalues --- 0.02848 0.02858 0.02866 0.02867 0.02871 Eigenvalues --- 0.03429 0.03861 0.04269 0.04687 0.05141 Eigenvalues --- 0.05476 0.05636 0.06687 0.07109 0.08488 Eigenvalues --- 0.08709 0.13896 0.15928 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.17428 0.20577 Eigenvalues --- 0.21997 0.21999 0.22334 0.23477 0.24740 Eigenvalues --- 0.24911 0.25043 0.26800 0.27828 0.28309 Eigenvalues --- 0.29660 0.30294 0.30684 0.31656 0.31930 Eigenvalues --- 0.32000 0.32337 0.33285 0.33295 0.33312 Eigenvalues --- 0.33404 0.33650 0.39880 0.49275 0.50388 Eigenvalues --- 0.50632 0.51027 0.52237 0.56125 0.56649 Eigenvalues --- 0.56957 0.57773 0.99692 1.01128 RFO step: Lambda=-7.21114351D-04 EMin= 3.16492595D-03 Quartic linear search produced a step of 0.15753. Iteration 1 RMS(Cart)= 0.06239664 RMS(Int)= 0.00385065 Iteration 2 RMS(Cart)= 0.00410640 RMS(Int)= 0.00013577 Iteration 3 RMS(Cart)= 0.00002599 RMS(Int)= 0.00013475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73740 0.00090 0.00161 0.00207 0.00367 2.74107 R2 2.90523 0.00004 -0.00020 0.00028 0.00008 2.90531 R3 2.85673 -0.00076 -0.00016 -0.00301 -0.00316 2.85357 R4 2.07270 -0.00026 0.00033 -0.00064 -0.00031 2.07239 R5 2.56475 -0.00083 0.00054 -0.00209 -0.00156 2.56319 R6 2.90899 -0.00056 0.00018 -0.00141 -0.00123 2.90776 R7 2.25409 0.00011 0.00023 0.00043 0.00066 2.25474 R8 2.88358 -0.00087 -0.00050 -0.00302 -0.00351 2.88008 R9 2.86428 -0.00140 0.00223 -0.00435 -0.00212 2.86216 R10 2.07259 -0.00057 0.00073 -0.00165 -0.00092 2.07167 R11 2.06160 -0.00035 0.00095 -0.00068 0.00027 2.06187 R12 2.05947 -0.00056 0.00163 -0.00115 0.00047 2.05994 R13 2.27731 -0.00233 0.00101 -0.00232 -0.00130 2.27601 R14 2.54532 -0.00214 -0.00038 -0.00462 -0.00499 2.54032 R15 1.83424 -0.00019 0.00051 0.00020 0.00071 1.83495 R16 2.63494 -0.00042 -0.00016 -0.00134 -0.00150 2.63343 R17 2.63882 0.00008 -0.00005 -0.00021 -0.00026 2.63856 R18 2.63054 -0.00003 -0.00020 -0.00051 -0.00071 2.62983 R19 2.04448 -0.00028 0.00067 -0.00050 0.00017 2.04465 R20 2.62660 -0.00018 -0.00038 -0.00089 -0.00127 2.62534 R21 2.04867 -0.00039 0.00086 -0.00083 0.00003 2.04870 R22 2.62921 0.00009 -0.00018 -0.00022 -0.00040 2.62881 R23 2.04816 -0.00034 0.00076 -0.00069 0.00007 2.04823 R24 2.62638 -0.00029 -0.00031 -0.00109 -0.00140 2.62498 R25 2.04855 -0.00038 0.00083 -0.00082 0.00000 2.04855 R26 2.04997 -0.00020 0.00065 -0.00026 0.00040 2.05036 A1 1.82532 0.00017 -0.00071 0.00038 -0.00036 1.82497 A2 1.93157 -0.00033 0.00125 -0.00244 -0.00119 1.93038 A3 1.85215 0.00007 -0.00073 -0.00082 -0.00153 1.85062 A4 2.02248 -0.00008 0.00014 -0.00081 -0.00065 2.02183 A5 1.92119 0.00013 -0.00048 0.00234 0.00186 1.92305 A6 1.90291 0.00006 0.00042 0.00124 0.00165 1.90456 A7 1.95697 -0.00053 -0.00050 -0.00376 -0.00431 1.95266 A8 1.89045 0.00017 0.00077 0.00308 0.00383 1.89428 A9 2.14351 0.00040 0.00095 0.00155 0.00251 2.14602 A10 2.24915 -0.00057 -0.00171 -0.00458 -0.00628 2.24287 A11 1.79849 0.00058 -0.00019 0.00080 0.00055 1.79904 A12 1.99524 -0.00162 -0.00161 -0.02234 -0.02393 1.97131 A13 1.84417 0.00008 -0.00091 0.00152 0.00063 1.84480 A14 2.00546 0.00039 0.00138 0.00105 0.00227 2.00773 A15 1.94469 -0.00003 0.00150 0.00849 0.00992 1.95462 A16 1.87047 0.00055 -0.00026 0.01021 0.00986 1.88033 A17 1.78947 -0.00056 0.00133 -0.00065 0.00068 1.79015 A18 1.93031 0.00000 -0.00062 0.00039 -0.00025 1.93007 A19 1.96345 0.00031 -0.00041 -0.00071 -0.00111 1.96234 A20 1.91668 0.00010 -0.00002 -0.00230 -0.00231 1.91437 A21 1.97422 0.00018 -0.00080 0.00157 0.00076 1.97498 A22 1.88875 -0.00005 0.00051 0.00151 0.00202 1.89077 A23 2.17524 0.00084 0.00103 0.00405 0.00419 2.17943 A24 1.95385 -0.00162 -0.00037 -0.00792 -0.00918 1.94466 A25 2.15397 0.00078 0.00208 0.00388 0.00506 2.15903 A26 1.87551 -0.00074 0.00416 -0.00245 0.00171 1.87723 A27 2.12285 0.00025 0.00110 0.00177 0.00287 2.12571 A28 2.08216 -0.00042 -0.00097 -0.00232 -0.00330 2.07887 A29 2.07772 0.00017 -0.00013 0.00067 0.00054 2.07825 A30 2.09902 -0.00007 -0.00003 -0.00039 -0.00042 2.09859 A31 2.08804 -0.00001 -0.00012 -0.00006 -0.00017 2.08787 A32 2.09610 0.00008 0.00014 0.00045 0.00060 2.09670 A33 2.10196 0.00000 0.00008 0.00001 0.00009 2.10205 A34 2.08573 -0.00002 0.00002 -0.00009 -0.00007 2.08566 A35 2.09550 0.00001 -0.00010 0.00007 -0.00002 2.09547 A36 2.08629 0.00003 0.00005 0.00024 0.00030 2.08658 A37 2.09919 -0.00002 -0.00008 -0.00018 -0.00026 2.09893 A38 2.09770 -0.00001 0.00003 -0.00006 -0.00004 2.09767 A39 2.09648 -0.00004 -0.00011 -0.00018 -0.00030 2.09619 A40 2.09748 0.00001 -0.00004 -0.00003 -0.00007 2.09742 A41 2.08921 0.00003 0.00015 0.00022 0.00037 2.08958 A42 2.10489 -0.00008 0.00014 -0.00034 -0.00020 2.10469 A43 2.09755 -0.00001 -0.00027 -0.00035 -0.00062 2.09693 A44 2.08075 0.00010 0.00013 0.00069 0.00082 2.08157 D1 0.32655 0.00024 0.00178 0.00941 0.01118 0.33773 D2 2.51632 0.00005 0.00223 0.00723 0.00946 2.52578 D3 -1.70476 -0.00001 0.00298 0.00694 0.00991 -1.69485 D4 -0.50933 -0.00021 0.00000 -0.00360 -0.00362 -0.51295 D5 1.53332 -0.00039 0.00042 -0.00644 -0.00603 1.52729 D6 -2.63555 -0.00024 0.00034 -0.00472 -0.00438 -2.63993 D7 -2.64063 0.00014 -0.00115 -0.00030 -0.00145 -2.64209 D8 -0.59798 -0.00004 -0.00073 -0.00313 -0.00387 -0.60185 D9 1.51633 0.00011 -0.00081 -0.00141 -0.00222 1.51411 D10 1.47358 0.00001 -0.00143 -0.00331 -0.00475 1.46884 D11 -2.76695 -0.00017 -0.00101 -0.00614 -0.00716 -2.77411 D12 -0.65264 -0.00002 -0.00108 -0.00442 -0.00551 -0.65814 D13 0.20036 -0.00029 -0.00704 -0.05773 -0.06476 0.13560 D14 -2.97398 -0.00023 -0.00708 -0.05373 -0.06079 -3.03477 D15 2.27425 -0.00038 -0.00692 -0.05965 -0.06658 2.20767 D16 -0.90009 -0.00032 -0.00696 -0.05564 -0.06262 -0.96270 D17 -1.83054 -0.00021 -0.00712 -0.05608 -0.06320 -1.89374 D18 1.27831 -0.00015 -0.00716 -0.05207 -0.05923 1.21908 D19 0.00195 -0.00009 -0.00319 -0.01151 -0.01471 -0.01277 D20 3.13173 -0.00023 -0.00237 -0.00689 -0.00924 3.12249 D21 -0.32994 -0.00024 0.00320 0.00841 0.01165 -0.31829 D22 -2.51832 -0.00016 0.00259 0.02004 0.02259 -2.49572 D23 1.71250 0.00001 0.00442 0.01883 0.02321 1.73572 D24 2.82440 -0.00009 0.00227 0.00337 0.00570 2.83010 D25 0.63603 -0.00002 0.00166 0.01500 0.01664 0.65267 D26 -1.41634 0.00015 0.00349 0.01379 0.01726 -1.39908 D27 0.49991 0.00025 -0.00166 -0.00310 -0.00475 0.49516 D28 -1.55246 0.00050 -0.00163 -0.00220 -0.00381 -1.55627 D29 2.61878 0.00036 -0.00173 -0.00355 -0.00526 2.61351 D30 2.68166 -0.00113 -0.00298 -0.03000 -0.03302 2.64863 D31 0.62928 -0.00088 -0.00295 -0.02910 -0.03208 0.59720 D32 -1.48267 -0.00102 -0.00305 -0.03045 -0.03353 -1.51620 D33 -1.47001 -0.00013 -0.00114 -0.00881 -0.00995 -1.47996 D34 2.76080 0.00012 -0.00110 -0.00791 -0.00901 2.75179 D35 0.64885 -0.00002 -0.00120 -0.00926 -0.01046 0.63839 D36 1.87866 -0.00037 -0.03815 -0.12944 -0.16752 1.71114 D37 -1.28010 -0.00043 -0.00995 -0.12851 -0.13843 -1.41853 D38 -0.19612 -0.00019 -0.03771 -0.11391 -0.15161 -0.34773 D39 2.92830 -0.00025 -0.00951 -0.11299 -0.12252 2.80578 D40 -2.36727 -0.00084 -0.04039 -0.13360 -0.17402 -2.54129 D41 0.75716 -0.00091 -0.01219 -0.13268 -0.14493 0.61223 D42 3.12265 -0.00033 -0.01418 -0.02243 -0.03666 3.08599 D43 -0.03587 -0.00039 0.01349 -0.02151 -0.00798 -0.04385 D44 3.11566 0.00005 -0.00011 0.00320 0.00309 3.11875 D45 -0.03408 0.00007 -0.00040 0.00402 0.00362 -0.03046 D46 0.00673 -0.00000 -0.00006 -0.00074 -0.00080 0.00593 D47 3.14017 0.00002 -0.00035 0.00008 -0.00027 3.13990 D48 -3.11313 -0.00007 -0.00004 -0.00367 -0.00370 -3.11683 D49 0.02905 -0.00007 0.00047 -0.00352 -0.00305 0.02600 D50 -0.00343 -0.00001 -0.00006 0.00025 0.00020 -0.00323 D51 3.13876 -0.00001 0.00045 0.00040 0.00085 3.13961 D52 -0.00556 0.00000 -0.00007 0.00044 0.00038 -0.00519 D53 3.13532 0.00002 0.00009 0.00115 0.00124 3.13656 D54 -3.13897 -0.00002 0.00022 -0.00038 -0.00015 -3.13912 D55 0.00191 0.00000 0.00038 0.00033 0.00071 0.00262 D56 0.00098 0.00000 0.00030 0.00035 0.00065 0.00164 D57 3.14092 0.00002 0.00005 0.00076 0.00081 -3.14146 D58 -3.13990 -0.00001 0.00014 -0.00035 -0.00021 -3.14011 D59 0.00004 0.00000 -0.00011 0.00005 -0.00006 -0.00002 D60 0.00233 -0.00001 -0.00041 -0.00084 -0.00125 0.00108 D61 3.13930 0.00001 -0.00028 0.00016 -0.00011 3.13919 D62 -3.13760 -0.00003 -0.00016 -0.00124 -0.00140 -3.13901 D63 -0.00063 -0.00001 -0.00002 -0.00024 -0.00027 -0.00090 D64 -0.00109 0.00001 0.00029 0.00054 0.00083 -0.00026 D65 3.13991 0.00001 -0.00021 0.00039 0.00018 3.14009 D66 -3.13809 -0.00001 0.00016 -0.00046 -0.00030 -3.13839 D67 0.00292 -0.00001 -0.00034 -0.00061 -0.00095 0.00197 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.395019 0.001800 NO RMS Displacement 0.062465 0.001200 NO Predicted change in Energy=-4.357951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029741 -0.021012 -0.053089 2 8 0 -0.023786 0.009352 1.396116 3 6 0 1.215293 0.036416 1.947224 4 6 0 2.255498 0.006339 0.813764 5 6 0 1.452985 -0.503623 -0.377330 6 1 0 1.491092 -1.593658 -0.406597 7 1 0 1.814096 -0.122148 -1.332493 8 6 0 3.481387 -0.813463 1.158884 9 8 0 3.664479 -1.954596 0.819922 10 8 0 4.346014 -0.110897 1.911156 11 1 0 5.081513 -0.701718 2.141013 12 1 0 2.576287 1.045788 0.677873 13 8 0 1.401024 0.083047 3.124917 14 6 0 -1.093540 -0.863445 -0.608763 15 6 0 -2.108184 -1.363486 0.205146 16 6 0 -3.142747 -2.113872 -0.345563 17 6 0 -3.178891 -2.367205 -1.711059 18 6 0 -2.170754 -1.866816 -2.528643 19 6 0 -1.135449 -1.120299 -1.980559 20 1 0 -0.355476 -0.737790 -2.630610 21 1 0 -2.187804 -2.060294 -3.595149 22 1 0 -3.986090 -2.951892 -2.136921 23 1 0 -3.923398 -2.501002 0.299451 24 1 0 -2.083715 -1.171124 1.269611 25 1 0 -0.102280 1.016528 -0.382860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450511 0.000000 3 C 2.325959 1.356381 0.000000 4 C 2.388760 2.352505 1.538722 0.000000 5 C 1.537423 2.364130 2.398269 1.524071 0.000000 6 H 2.175713 2.848556 2.876400 2.152576 1.091093 7 H 2.197960 3.292478 3.337702 2.194941 1.090074 8 C 3.743090 3.608261 2.545380 1.514591 2.563274 9 O 4.208588 4.218103 3.351634 2.414649 2.903350 10 O 4.743052 4.401690 3.134392 2.363952 3.709584 11 H 5.549581 5.208126 3.940819 3.201452 4.421257 12 H 2.856092 2.889715 2.117165 1.096279 2.185392 13 O 3.462797 2.241487 1.193160 2.465246 3.551424 14 C 1.510042 2.434274 3.559990 3.741145 2.582213 15 C 2.537645 2.765467 4.005004 4.613952 3.709524 16 C 3.811861 4.155652 5.373372 5.914422 4.869770 17 C 4.306832 5.025659 6.202361 6.445232 5.167789 18 C 3.791773 4.851105 5.926297 5.854238 4.429213 19 C 2.506240 3.730126 4.721382 4.536085 3.106544 20 H 2.702920 4.108864 4.901354 4.385729 2.898730 21 H 4.649986 5.820579 6.833386 6.591845 5.102247 22 H 5.390669 6.078747 7.257038 7.510998 6.218819 23 H 4.679951 4.765660 5.963202 6.688051 5.775209 24 H 2.745722 2.377569 3.577816 4.519180 3.958058 25 H 1.096663 2.045806 2.850598 2.830461 2.174796 6 7 8 9 10 6 H 0.000000 7 H 1.768321 0.000000 8 C 2.649663 3.076482 0.000000 9 O 2.521554 3.378561 1.204410 0.000000 10 O 3.964989 4.114850 1.344280 2.248223 0.000000 11 H 4.491881 4.803870 1.880815 2.307157 0.971012 12 H 3.052933 2.446750 2.123062 3.194784 2.447619 13 O 3.910376 4.481209 2.999488 3.819453 3.191206 14 C 2.693400 3.086690 4.904798 5.086305 6.041942 15 C 3.658141 4.391985 5.696969 5.835323 6.792357 16 C 4.663347 5.432429 6.916183 6.908115 8.073799 17 C 4.910064 5.487577 7.416872 7.308065 8.650754 18 C 4.241086 4.511504 6.830382 6.728339 8.078572 19 C 3.098409 3.180583 5.591550 5.619435 6.797850 20 H 3.014723 2.602146 5.393284 5.435699 6.566935 21 H 4.890694 4.989110 7.503010 7.331660 8.764149 22 H 5.902401 6.503592 8.437916 8.262489 9.689279 23 H 5.535203 6.421917 7.643118 7.625308 8.757474 24 H 3.970825 4.802523 5.577683 5.818744 6.548059 25 H 3.058180 2.422990 4.309120 4.945982 5.130391 11 12 13 14 15 11 H 0.000000 12 H 3.386845 0.000000 13 O 3.889720 2.880301 0.000000 14 C 6.761561 4.332232 4.589015 0.000000 15 C 7.475110 5.288888 4.788743 1.393554 0.000000 16 C 8.707221 6.613488 6.125074 2.414973 1.391647 17 C 9.265343 7.104758 7.096902 2.797327 2.413650 18 C 8.703938 6.426462 6.965795 2.419315 2.780443 19 C 7.470822 5.053333 5.826458 1.396264 2.404716 20 H 7.233985 4.766806 6.073314 2.156013 3.391901 21 H 9.359074 7.113581 7.914094 3.398288 3.864470 22 H 10.275477 8.183477 8.119038 3.881201 3.396298 23 H 9.365746 7.414096 6.558203 3.393308 2.144257 24 H 7.233269 5.194273 4.142283 2.145554 1.081983 25 H 6.016146 2.881099 3.928843 2.137271 3.167629 16 17 18 19 20 16 C 0.000000 17 C 1.389268 0.000000 18 C 2.402425 1.391104 0.000000 19 C 2.773021 2.408954 1.389080 0.000000 20 H 3.857969 3.387069 2.140171 1.085005 0.000000 21 H 3.387417 2.150870 1.084047 2.144282 2.456986 22 H 2.149993 1.083876 2.150879 3.391952 4.281044 23 H 1.084125 2.148103 3.387044 3.857129 4.942088 24 H 2.149211 3.393289 3.862421 3.386059 4.287926 25 H 4.364085 4.762278 4.146884 2.861138 2.862537 21 22 23 24 25 21 H 0.000000 22 H 2.480969 0.000000 23 H 4.286539 2.478536 0.000000 24 H 4.946448 4.288895 2.468647 0.000000 25 H 4.912743 5.823150 5.238274 3.382687 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.336645 0.171461 0.905941 2 8 0 -0.288072 1.385155 0.415374 3 6 0 -1.617408 1.219169 0.203042 4 6 0 -1.990389 -0.233043 0.548920 5 6 0 -0.645232 -0.949182 0.526802 6 1 0 -0.439897 -1.314565 -0.480579 7 1 0 -0.597927 -1.793886 1.214188 8 6 0 -3.039155 -0.810358 -0.378865 9 8 0 -2.806543 -1.515333 -1.327288 10 8 0 -4.276449 -0.425069 -0.021452 11 1 0 -4.895721 -0.782192 -0.678589 12 1 0 -2.419740 -0.196990 1.556980 13 8 0 -2.327742 2.096917 -0.182463 14 6 0 1.736179 0.034401 0.355717 15 6 0 2.342988 1.057239 -0.370627 16 6 0 3.644576 0.906916 -0.839619 17 6 0 4.354396 -0.259699 -0.584219 18 6 0 3.754825 -1.282155 0.143977 19 6 0 2.454597 -1.135483 0.610279 20 1 0 1.999707 -1.942131 1.175637 21 1 0 4.298655 -2.197640 0.347186 22 1 0 5.368022 -0.373648 -0.950779 23 1 0 4.103316 1.708444 -1.407456 24 1 0 1.793913 1.967012 -0.574381 25 1 0 0.387994 0.276641 1.996340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4734149 0.3120899 0.2816460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 951.7779866102 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.56D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010016 -0.000123 -0.002470 Ang= -1.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.339629807 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0038 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 -0.000283564 0.000412894 0.000114925 2 8 0.000787887 0.000218924 0.000217536 3 6 -0.000668439 -0.001956181 -0.000087710 4 6 0.001664104 0.002681284 -0.001917199 5 6 0.000613411 -0.000505547 -0.000814179 6 1 -0.000051923 0.000343049 0.000203892 7 1 -0.000474592 -0.000099762 0.000451115 8 6 -0.002607120 -0.003073515 0.002104451 9 8 0.000279395 0.001853613 0.000128754 10 8 0.001571097 0.000609641 -0.000597541 11 1 -0.000467166 -0.000030898 -0.000048935 12 1 -0.000498024 -0.000669465 0.000200135 13 8 0.000153514 0.000416955 0.000140495 14 6 -0.000360224 0.000382070 0.000571443 15 6 0.000626047 -0.000226267 0.000704346 16 6 -0.000605052 -0.000387428 0.000238798 17 6 -0.000634385 -0.000474942 -0.000112414 18 6 0.000267505 -0.000087635 -0.000697791 19 6 0.000283626 0.000336406 -0.000586534 20 1 -0.000215740 0.000079102 0.000146963 21 1 -0.000009740 0.000079870 0.000362734 22 1 0.000256481 0.000216975 0.000115533 23 1 0.000282594 0.000157162 -0.000225989 24 1 -0.000106227 0.000076916 -0.000424136 25 1 0.000196535 -0.000353222 -0.000188690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073515 RMS 0.000849433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749958 RMS 0.000347220 Search for a local minimum. Step number 6 out of a maximum of 147 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 5 6 DE= -6.15D-04 DEPred=-4.36D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 1.2000D+00 1.2334D+00 Trust test= 1.41D+00 RLast= 4.11D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00146 0.00511 0.00522 0.00910 0.01094 Eigenvalues --- 0.01882 0.01995 0.02817 0.02829 0.02835 Eigenvalues --- 0.02848 0.02858 0.02866 0.02867 0.02871 Eigenvalues --- 0.03374 0.03859 0.04253 0.04662 0.05155 Eigenvalues --- 0.05560 0.05760 0.06698 0.07306 0.08485 Eigenvalues --- 0.08735 0.13315 0.15933 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.17585 0.20510 Eigenvalues --- 0.21999 0.21999 0.22336 0.23475 0.24667 Eigenvalues --- 0.24907 0.25111 0.27231 0.27824 0.28610 Eigenvalues --- 0.29711 0.30330 0.31222 0.31643 0.31966 Eigenvalues --- 0.32019 0.32179 0.33285 0.33295 0.33314 Eigenvalues --- 0.33377 0.33445 0.39922 0.49446 0.50388 Eigenvalues --- 0.50662 0.50915 0.52867 0.56106 0.56649 Eigenvalues --- 0.56954 0.59291 0.99640 1.00459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.18108217D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.81706 -1.81706 Iteration 1 RMS(Cart)= 0.11998276 RMS(Int)= 0.01707490 Iteration 2 RMS(Cart)= 0.02177973 RMS(Int)= 0.00070358 Iteration 3 RMS(Cart)= 0.00079469 RMS(Int)= 0.00015799 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00015799 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74107 0.00011 0.00667 -0.00302 0.00355 2.74462 R2 2.90531 0.00025 0.00014 0.00215 0.00215 2.90746 R3 2.85357 0.00004 -0.00575 0.00388 -0.00187 2.85169 R4 2.07239 -0.00030 -0.00056 -0.00092 -0.00148 2.07091 R5 2.56319 -0.00071 -0.00283 -0.00081 -0.00363 2.55956 R6 2.90776 -0.00005 -0.00223 0.00197 -0.00014 2.90762 R7 2.25474 0.00018 0.00119 0.00038 0.00157 2.25632 R8 2.88008 0.00017 -0.00637 0.00580 -0.00046 2.87962 R9 2.86216 -0.00028 -0.00385 0.00396 0.00010 2.86227 R10 2.07167 -0.00081 -0.00168 -0.00343 -0.00511 2.06656 R11 2.06187 -0.00035 0.00049 -0.00083 -0.00035 2.06152 R12 2.05994 -0.00059 0.00086 -0.00158 -0.00072 2.05922 R13 2.27601 -0.00175 -0.00237 -0.00075 -0.00311 2.27289 R14 2.54032 0.00065 -0.00908 0.00839 -0.00069 2.53964 R15 1.83495 -0.00035 0.00128 -0.00140 -0.00012 1.83483 R16 2.63343 0.00007 -0.00273 0.00085 -0.00188 2.63156 R17 2.63856 0.00045 -0.00048 0.00105 0.00057 2.63913 R18 2.62983 0.00053 -0.00129 0.00169 0.00040 2.63023 R19 2.04465 -0.00041 0.00032 -0.00153 -0.00121 2.04344 R20 2.62534 0.00028 -0.00230 0.00108 -0.00123 2.62411 R21 2.04870 -0.00039 0.00006 -0.00095 -0.00090 2.04780 R22 2.62881 0.00047 -0.00073 0.00111 0.00038 2.62918 R23 2.04823 -0.00035 0.00012 -0.00090 -0.00078 2.04745 R24 2.62498 0.00019 -0.00254 0.00100 -0.00154 2.62344 R25 2.04855 -0.00037 0.00001 -0.00084 -0.00083 2.04772 R26 2.05036 -0.00022 0.00072 -0.00055 0.00017 2.05053 A1 1.82497 -0.00013 -0.00065 -0.00175 -0.00251 1.82246 A2 1.93038 0.00011 -0.00216 0.00625 0.00410 1.93448 A3 1.85062 0.00012 -0.00278 0.00253 -0.00021 1.85041 A4 2.02183 -0.00017 -0.00118 -0.00212 -0.00324 2.01859 A5 1.92305 0.00009 0.00338 -0.00319 0.00019 1.92324 A6 1.90456 0.00000 0.00300 -0.00119 0.00178 1.90634 A7 1.95266 0.00025 -0.00783 0.00419 -0.00366 1.94900 A8 1.89428 -0.00006 0.00695 -0.00049 0.00646 1.90074 A9 2.14602 0.00018 0.00455 -0.00042 0.00385 2.14987 A10 2.24287 -0.00012 -0.01141 0.00063 -0.01105 2.23182 A11 1.79904 0.00011 0.00100 -0.00539 -0.00464 1.79440 A12 1.97131 -0.00119 -0.04349 -0.00508 -0.04857 1.92274 A13 1.84480 0.00032 0.00114 0.00877 0.01007 1.85487 A14 2.00773 0.00050 0.00412 0.00108 0.00394 2.01167 A15 1.95462 -0.00022 0.01803 -0.00291 0.01483 1.96945 A16 1.88033 0.00042 0.01791 0.00374 0.02144 1.90177 A17 1.79015 -0.00029 0.00123 0.00103 0.00241 1.79256 A18 1.93007 -0.00014 -0.00045 -0.00296 -0.00353 1.92653 A19 1.96234 0.00014 -0.00201 -0.00287 -0.00485 1.95749 A20 1.91437 0.00009 -0.00419 0.00058 -0.00362 1.91075 A21 1.97498 0.00016 0.00138 0.00225 0.00355 1.97853 A22 1.89077 0.00004 0.00366 0.00181 0.00549 1.89626 A23 2.17943 0.00014 0.00761 -0.00299 0.00433 2.18375 A24 1.94466 0.00043 -0.01669 0.01188 -0.00510 1.93957 A25 2.15903 -0.00055 0.00920 -0.00853 0.00038 2.15941 A26 1.87723 -0.00046 0.00311 -0.00557 -0.00245 1.87477 A27 2.12571 0.00042 0.00521 0.00244 0.00761 2.13332 A28 2.07887 -0.00047 -0.00599 -0.00173 -0.00776 2.07110 A29 2.07825 0.00006 0.00097 -0.00053 0.00042 2.07868 A30 2.09859 -0.00005 -0.00077 0.00002 -0.00074 2.09786 A31 2.08787 0.00003 -0.00031 0.00050 0.00019 2.08805 A32 2.09670 0.00002 0.00109 -0.00050 0.00057 2.09727 A33 2.10205 0.00003 0.00017 0.00037 0.00054 2.10259 A34 2.08566 -0.00003 -0.00012 -0.00025 -0.00037 2.08529 A35 2.09547 -0.00000 -0.00004 -0.00012 -0.00017 2.09531 A36 2.08658 -0.00004 0.00054 -0.00050 0.00003 2.08662 A37 2.09893 0.00004 -0.00047 0.00056 0.00009 2.09902 A38 2.09767 -0.00000 -0.00007 -0.00006 -0.00012 2.09755 A39 2.09619 -0.00002 -0.00054 0.00002 -0.00052 2.09567 A40 2.09742 0.00000 -0.00012 -0.00004 -0.00016 2.09725 A41 2.08958 0.00002 0.00067 0.00003 0.00069 2.09027 A42 2.10469 0.00002 -0.00036 0.00062 0.00027 2.10495 A43 2.09693 -0.00006 -0.00113 -0.00054 -0.00167 2.09526 A44 2.08157 0.00004 0.00149 -0.00008 0.00141 2.08298 D1 0.33773 0.00008 0.02031 -0.01342 0.00685 0.34458 D2 2.52578 -0.00015 0.01719 -0.01348 0.00368 2.52946 D3 -1.69485 -0.00002 0.01801 -0.01014 0.00785 -1.68699 D4 -0.51295 -0.00008 -0.00658 0.00135 -0.00526 -0.51821 D5 1.52729 -0.00019 -0.01096 0.00126 -0.00972 1.51758 D6 -2.63993 -0.00015 -0.00796 -0.00050 -0.00851 -2.64844 D7 -2.64209 -0.00002 -0.00264 -0.00399 -0.00665 -2.64874 D8 -0.60185 -0.00014 -0.00703 -0.00408 -0.01110 -0.61295 D9 1.51411 -0.00010 -0.00403 -0.00584 -0.00989 1.50422 D10 1.46884 0.00003 -0.00862 0.00195 -0.00671 1.46213 D11 -2.77411 -0.00008 -0.01301 0.00186 -0.01116 -2.78527 D12 -0.65814 -0.00004 -0.01001 0.00010 -0.00995 -0.66810 D13 0.13560 -0.00019 -0.11767 -0.04296 -0.16057 -0.02497 D14 -3.03477 -0.00008 -0.11047 -0.03529 -0.14571 3.10271 D15 2.20767 -0.00039 -0.12098 -0.04199 -0.16301 2.04466 D16 -0.96270 -0.00028 -0.11378 -0.03432 -0.14814 -1.11085 D17 -1.89374 -0.00039 -0.11483 -0.04890 -0.16374 -2.05747 D18 1.21908 -0.00029 -0.10763 -0.04123 -0.14887 1.07020 D19 -0.01277 0.00008 -0.02674 0.01987 -0.00689 -0.01966 D20 3.12249 -0.00030 -0.01679 -0.02224 -0.03938 3.08311 D21 -0.31829 -0.00023 0.02117 -0.01745 0.00386 -0.31443 D22 -2.49572 -0.00023 0.04105 -0.01219 0.02848 -2.46725 D23 1.73572 -0.00030 0.04218 -0.01947 0.02256 1.75828 D24 2.83010 0.00017 0.01035 0.02772 0.03822 2.86833 D25 0.65267 0.00017 0.03024 0.03297 0.06285 0.71551 D26 -1.39908 0.00010 0.03136 0.02569 0.05693 -1.34215 D27 0.49516 0.00019 -0.00864 0.00902 0.00038 0.49554 D28 -1.55627 0.00047 -0.00693 0.01164 0.00477 -1.55150 D29 2.61351 0.00025 -0.00956 0.00739 -0.00207 2.61144 D30 2.64863 -0.00092 -0.06001 -0.00053 -0.06077 2.58786 D31 0.59720 -0.00065 -0.05830 0.00208 -0.05638 0.54082 D32 -1.51620 -0.00086 -0.06093 -0.00216 -0.06322 -1.57942 D33 -1.47996 -0.00013 -0.01808 0.00300 -0.01519 -1.49515 D34 2.75179 0.00014 -0.01637 0.00561 -0.01080 2.74099 D35 0.63839 -0.00007 -0.01900 0.00137 -0.01764 0.62075 D36 1.71114 0.00005 -0.30440 0.02113 -0.28289 1.42825 D37 -1.41853 -0.00089 -0.25154 -0.01213 -0.26329 -1.68182 D38 -0.34773 0.00044 -0.27549 0.03130 -0.24427 -0.59201 D39 2.80578 -0.00049 -0.22263 -0.00196 -0.22467 2.58111 D40 -2.54129 0.00003 -0.31621 0.03136 -0.28515 -2.82643 D41 0.61223 -0.00091 -0.26335 -0.00191 -0.26555 0.34668 D42 3.08599 0.00029 -0.06661 0.02099 -0.04561 3.04038 D43 -0.04385 -0.00063 -0.01449 -0.01186 -0.02637 -0.07022 D44 3.11875 0.00012 0.00562 0.00820 0.01389 3.13264 D45 -0.03046 0.00017 0.00658 0.01136 0.01799 -0.01246 D46 0.00593 0.00002 -0.00145 0.00055 -0.00091 0.00502 D47 3.13990 0.00007 -0.00049 0.00371 0.00320 -3.14008 D48 -3.11683 -0.00015 -0.00673 -0.00887 -0.01553 -3.13237 D49 0.02600 -0.00017 -0.00554 -0.01079 -0.01627 0.00974 D50 -0.00323 -0.00004 0.00036 -0.00137 -0.00101 -0.00424 D51 3.13961 -0.00006 0.00155 -0.00328 -0.00175 3.13786 D52 -0.00519 0.00001 0.00069 0.00097 0.00167 -0.00352 D53 3.13656 0.00002 0.00225 0.00090 0.00315 3.13971 D54 -3.13912 -0.00004 -0.00027 -0.00221 -0.00246 -3.14158 D55 0.00262 -0.00003 0.00129 -0.00228 -0.00097 0.00165 D56 0.00164 -0.00002 0.00118 -0.00168 -0.00050 0.00114 D57 -3.14146 0.00002 0.00146 0.00023 0.00169 -3.13977 D58 -3.14011 -0.00004 -0.00039 -0.00161 -0.00199 3.14109 D59 -0.00002 0.00000 -0.00011 0.00030 0.00020 0.00018 D60 0.00108 0.00001 -0.00227 0.00086 -0.00141 -0.00034 D61 3.13919 0.00004 -0.00021 0.00209 0.00189 3.14108 D62 -3.13901 -0.00003 -0.00255 -0.00105 -0.00360 3.14058 D63 -0.00090 -0.00000 -0.00049 0.00019 -0.00029 -0.00119 D64 -0.00026 0.00002 0.00151 0.00066 0.00218 0.00192 D65 3.14009 0.00004 0.00033 0.00256 0.00291 -3.14018 D66 -3.13839 -0.00001 -0.00055 -0.00056 -0.00111 -3.13950 D67 0.00197 0.00001 -0.00173 0.00133 -0.00038 0.00159 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.803817 0.001800 NO RMS Displacement 0.129796 0.001200 NO Predicted change in Energy=-5.043403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043989 -0.009750 -0.090090 2 8 0 -0.028543 0.086817 1.357270 3 6 0 1.203629 0.117575 1.918843 4 6 0 2.261245 0.009354 0.806563 5 6 0 1.461183 -0.540248 -0.368125 6 1 0 1.471612 -1.630662 -0.336924 7 1 0 1.838606 -0.215786 -1.337510 8 6 0 3.414679 -0.858490 1.265467 9 8 0 3.426547 -2.061024 1.245284 10 8 0 4.424456 -0.110218 1.741442 11 1 0 5.090373 -0.717107 2.103357 12 1 0 2.627898 1.024805 0.632411 13 8 0 1.384140 0.253068 3.091307 14 6 0 -1.086316 -0.851765 -0.629216 15 6 0 -2.024494 -1.456536 0.203428 16 6 0 -3.056563 -2.215913 -0.340125 17 6 0 -3.164656 -2.375271 -1.715326 18 6 0 -2.231491 -1.770752 -2.551680 19 6 0 -1.200726 -1.013677 -2.011639 20 1 0 -0.480232 -0.546366 -2.674916 21 1 0 -2.306165 -1.888984 -3.626226 22 1 0 -3.970360 -2.965726 -2.134970 23 1 0 -3.779203 -2.682788 0.318751 24 1 0 -1.945002 -1.335706 1.275054 25 1 0 -0.057311 1.014280 -0.466988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452389 0.000000 3 C 2.323098 1.354459 0.000000 4 C 2.391772 2.356355 1.538645 0.000000 5 C 1.538561 2.364208 2.393593 1.523828 0.000000 6 H 2.174027 2.840861 2.866467 2.149590 1.090910 7 H 2.195258 3.292362 3.334390 2.196898 1.089693 8 C 3.730877 3.571808 2.503666 1.514647 2.566329 9 O 4.175242 4.069816 3.184547 2.415961 2.962854 10 O 4.749010 4.473881 3.233742 2.359614 3.662811 11 H 5.547752 5.235097 3.979638 3.195839 4.394373 12 H 2.875569 2.908938 2.122855 1.093574 2.193556 13 O 3.462133 2.242811 1.193991 2.459424 3.550064 14 C 1.509052 2.438431 3.560348 3.742881 2.579722 15 C 2.541253 2.774366 3.980107 4.569482 3.649138 16 C 3.813541 4.165647 5.356990 5.877567 4.818576 17 C 4.304938 5.033679 6.205109 6.441022 5.155643 18 C 3.786604 4.856277 5.945705 5.884833 4.462948 19 C 2.499908 3.732914 4.744401 4.579749 3.164022 20 H 2.691485 4.106515 4.937492 4.466007 3.015032 21 H 4.643168 5.824653 6.862414 6.641878 5.160158 22 H 5.388352 6.087009 7.260187 7.505773 6.205349 23 H 4.682850 4.776681 5.935566 6.631184 5.702975 24 H 2.752792 2.388126 3.527091 4.440854 3.864569 25 H 1.095879 2.046688 2.843631 2.829755 2.175352 6 7 8 9 10 6 H 0.000000 7 H 1.771364 0.000000 8 C 2.634277 3.110074 0.000000 9 O 2.551541 3.549266 1.202762 0.000000 10 O 3.917990 4.022153 1.343917 2.246695 0.000000 11 H 4.459258 4.760765 1.878830 2.304500 0.970949 12 H 3.054196 2.458178 2.136957 3.245889 2.397050 13 O 3.912653 4.476693 2.948278 3.596421 3.346286 14 C 2.689816 3.075925 4.883526 5.034083 6.044710 15 C 3.541901 4.340218 5.574064 5.582537 6.765133 16 C 4.565840 5.381260 6.804226 6.675944 8.045652 17 C 4.893814 5.462486 7.380610 7.232421 8.641431 18 C 4.317145 4.523032 6.876196 6.820160 8.092583 19 C 3.213523 3.213817 5.662638 5.754662 6.822355 20 H 3.232893 2.697210 5.549267 5.738038 6.614409 21 H 5.015759 5.021647 7.597278 7.524971 8.790741 22 H 5.884762 6.476279 8.398941 8.182838 9.677471 23 H 5.395177 6.355240 7.481729 7.291630 8.714481 24 H 3.789291 4.732378 5.380893 5.420379 6.503025 25 H 3.057816 2.421853 4.308524 4.952437 5.121318 11 12 13 14 15 11 H 0.000000 12 H 3.355849 0.000000 13 O 3.956444 2.861588 0.000000 14 C 6.755485 4.348403 4.600664 0.000000 15 C 7.401204 5.290164 4.783448 1.392560 0.000000 16 C 8.636527 6.615223 6.131104 2.413782 1.391858 17 C 9.245396 7.115200 7.120634 2.796462 2.413640 18 C 8.740093 6.447266 7.000853 2.419055 2.780683 19 C 7.523236 5.079840 5.858859 1.396566 2.404421 20 H 7.341164 4.802860 6.112635 2.155341 3.390873 21 H 9.429220 7.139408 7.958140 3.397929 3.864273 22 H 10.252638 8.192665 8.145261 3.879927 3.395903 23 H 9.258407 7.409155 6.554878 3.391596 2.143827 24 H 7.110925 5.186176 4.111711 2.144245 1.081342 25 H 6.008579 2.901575 3.913910 2.137122 3.228652 16 17 18 19 20 16 C 0.000000 17 C 1.388617 0.000000 18 C 2.402059 1.391305 0.000000 19 C 2.771905 2.408061 1.388266 0.000000 20 H 3.856957 3.387011 2.140378 1.085094 0.000000 21 H 3.386509 2.150586 1.083607 2.143607 2.457976 22 H 2.149120 1.083466 2.150645 3.390660 4.280869 23 H 1.083651 2.147022 3.386236 3.855540 4.940602 24 H 2.149217 3.392731 3.862025 3.385262 4.286126 25 H 4.409733 4.764766 4.102365 2.793914 2.736681 21 22 23 24 25 21 H 0.000000 22 H 2.480476 0.000000 23 H 4.285185 2.477367 0.000000 24 H 4.945615 4.288042 2.468488 0.000000 25 H 4.844282 5.825338 5.304543 3.481454 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.337211 0.110917 0.923902 2 8 0 -0.302812 1.349709 0.517458 3 6 0 -1.630016 1.181057 0.306162 4 6 0 -1.989847 -0.295078 0.549011 5 6 0 -0.636239 -0.990372 0.469227 6 1 0 -0.433264 -1.273817 -0.564478 7 1 0 -0.570315 -1.880719 1.094021 8 6 0 -3.014419 -0.756646 -0.466549 9 8 0 -2.765159 -1.113729 -1.587708 10 8 0 -4.259776 -0.680873 0.032908 11 1 0 -4.875000 -0.898102 -0.686156 12 1 0 -2.433084 -0.342221 1.547622 13 8 0 -2.365469 2.077588 0.021635 14 6 0 1.735123 0.019723 0.362864 15 6 0 2.272548 1.009162 -0.456531 16 6 0 3.571169 0.886905 -0.942233 17 6 0 4.345057 -0.218008 -0.612807 18 6 0 3.813730 -1.207952 0.207822 19 6 0 2.518360 -1.088516 0.692626 20 1 0 2.116269 -1.866920 1.332812 21 1 0 4.408730 -2.074581 0.470754 22 1 0 5.356147 -0.308985 -0.991379 23 1 0 3.977082 1.662960 -1.580411 24 1 0 1.674254 1.871668 -0.716202 25 1 0 0.388847 0.142006 2.018122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4814157 0.3095050 0.2862961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 952.7677327100 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.56D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999526 -0.030442 -0.000930 -0.004433 Ang= -3.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.340035835 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0038 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 -0.000395063 0.000124843 0.002102812 2 8 0.000118081 -0.000756670 -0.001235034 3 6 -0.000573899 0.003828702 0.000252430 4 6 0.000344360 -0.001481650 0.000531696 5 6 0.000753437 -0.000681001 -0.001363423 6 1 -0.000345536 0.000040008 0.000007748 7 1 -0.000249482 -0.000147244 0.000113869 8 6 -0.002399073 -0.000016621 0.001423854 9 8 0.000155085 0.000288959 -0.001437762 10 8 0.002775756 0.000523060 0.001033241 11 1 0.000281160 0.000008473 -0.000438270 12 1 -0.000179938 -0.000433304 -0.000434618 13 8 -0.000445863 -0.001350468 -0.000033052 14 6 -0.000113913 0.000571703 -0.000117143 15 6 0.000897464 -0.000363988 0.000605720 16 6 -0.000502661 -0.000352517 0.000445872 17 6 -0.000490988 -0.000421896 -0.000248029 18 6 0.000096212 -0.000197458 -0.000687480 19 6 0.000414876 0.000416112 -0.000357323 20 1 -0.000182209 0.000267440 0.000032670 21 1 -0.000006755 0.000038562 0.000065260 22 1 0.000059394 0.000058097 0.000017818 23 1 0.000054030 0.000061075 -0.000028111 24 1 -0.000174958 0.000250480 0.000080937 25 1 0.000110483 -0.000274698 -0.000333682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828702 RMS 0.000843039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804165 RMS 0.000514131 Search for a local minimum. Step number 7 out of a maximum of 147 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 6 7 DE= -4.06D-04 DEPred=-5.04D-04 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 2.0182D+00 2.2994D+00 Trust test= 8.05D-01 RLast= 7.66D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00126 0.00516 0.00543 0.01084 0.01146 Eigenvalues --- 0.01877 0.02058 0.02810 0.02829 0.02834 Eigenvalues --- 0.02848 0.02858 0.02866 0.02867 0.02871 Eigenvalues --- 0.03618 0.03861 0.04350 0.04674 0.05210 Eigenvalues --- 0.05564 0.05627 0.06709 0.07306 0.08528 Eigenvalues --- 0.08732 0.13666 0.15932 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.17566 0.20366 Eigenvalues --- 0.21999 0.21999 0.22284 0.23485 0.24776 Eigenvalues --- 0.24923 0.25313 0.27280 0.27817 0.28644 Eigenvalues --- 0.29773 0.30379 0.31246 0.31646 0.31953 Eigenvalues --- 0.31999 0.32163 0.33285 0.33295 0.33319 Eigenvalues --- 0.33375 0.33449 0.40033 0.49494 0.50387 Eigenvalues --- 0.50659 0.50924 0.52834 0.56098 0.56650 Eigenvalues --- 0.56952 0.59695 0.99640 1.00343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-4.47627583D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49583 1.81869 -1.31452 Iteration 1 RMS(Cart)= 0.03737127 RMS(Int)= 0.00061239 Iteration 2 RMS(Cart)= 0.00082202 RMS(Int)= 0.00011522 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00011521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74462 -0.00129 0.00304 -0.00359 -0.00061 2.74401 R2 2.90746 0.00042 -0.00098 0.00195 0.00093 2.90839 R3 2.85169 -0.00015 -0.00322 0.00266 -0.00056 2.85114 R4 2.07091 -0.00015 0.00034 -0.00081 -0.00047 2.07044 R5 2.55956 -0.00013 -0.00022 -0.00067 -0.00092 2.55863 R6 2.90762 0.00093 -0.00154 0.00253 0.00102 2.90864 R7 2.25632 -0.00025 0.00007 0.00017 0.00024 2.25656 R8 2.87962 0.00093 -0.00438 0.00554 0.00125 2.88087 R9 2.86227 0.00033 -0.00284 0.00298 0.00014 2.86241 R10 2.06656 -0.00039 0.00136 -0.00288 -0.00152 2.06504 R11 2.06152 -0.00004 0.00053 -0.00068 -0.00015 2.06137 R12 2.05922 -0.00023 0.00099 -0.00144 -0.00045 2.05877 R13 2.27289 -0.00026 -0.00014 -0.00065 -0.00079 2.27210 R14 2.53964 0.00280 -0.00622 0.00781 0.00159 2.54123 R15 1.83483 0.00002 0.00099 -0.00111 -0.00012 1.83471 R16 2.63156 0.00028 -0.00103 0.00072 -0.00031 2.63125 R17 2.63913 0.00047 -0.00064 0.00092 0.00029 2.63941 R18 2.63023 0.00064 -0.00113 0.00150 0.00036 2.63059 R19 2.04344 0.00010 0.00084 -0.00101 -0.00017 2.04327 R20 2.62411 0.00068 -0.00104 0.00113 0.00009 2.62419 R21 2.04780 -0.00008 0.00049 -0.00079 -0.00029 2.04751 R22 2.62918 0.00069 -0.00072 0.00112 0.00040 2.62958 R23 2.04745 -0.00008 0.00048 -0.00075 -0.00027 2.04718 R24 2.62344 0.00057 -0.00106 0.00102 -0.00005 2.62339 R25 2.04772 -0.00007 0.00043 -0.00069 -0.00027 2.04745 R26 2.05053 -0.00003 0.00044 -0.00045 -0.00002 2.05051 A1 1.82246 0.00033 0.00080 -0.00076 -0.00006 1.82240 A2 1.93448 0.00009 -0.00363 0.00425 0.00062 1.93510 A3 1.85041 -0.00008 -0.00191 0.00253 0.00068 1.85109 A4 2.01859 -0.00062 0.00078 -0.00312 -0.00229 2.01631 A5 1.92324 0.00019 0.00235 -0.00138 0.00096 1.92420 A6 1.90634 0.00014 0.00127 -0.00095 0.00032 1.90666 A7 1.94900 0.00045 -0.00382 0.00359 -0.00037 1.94863 A8 1.90074 -0.00012 0.00177 0.00007 0.00186 1.90260 A9 2.14987 -0.00039 0.00135 -0.00099 0.00041 2.15028 A10 2.23182 0.00055 -0.00269 0.00107 -0.00157 2.23025 A11 1.79440 -0.00028 0.00306 -0.00240 0.00041 1.79481 A12 1.92274 0.00110 -0.00697 0.00042 -0.00653 1.91621 A13 1.85487 -0.00019 -0.00425 0.00563 0.00148 1.85635 A14 2.01167 -0.00070 0.00099 -0.00111 -0.00090 2.01077 A15 1.96945 0.00009 0.00556 -0.00356 0.00173 1.97118 A16 1.90177 0.00005 0.00215 0.00152 0.00336 1.90513 A17 1.79256 -0.00023 -0.00033 0.00148 0.00122 1.79378 A18 1.92653 -0.00019 0.00146 -0.00406 -0.00267 1.92386 A19 1.95749 0.00006 0.00099 -0.00160 -0.00058 1.95690 A20 1.91075 0.00012 -0.00121 0.00037 -0.00082 1.90993 A21 1.97853 0.00025 -0.00079 0.00256 0.00172 1.98025 A22 1.89626 -0.00002 -0.00012 0.00107 0.00096 1.89723 A23 2.18375 -0.00166 0.00332 -0.00413 -0.00118 2.18257 A24 1.93957 0.00243 -0.00950 0.01195 0.00207 1.94164 A25 2.15941 -0.00073 0.00647 -0.00678 -0.00070 2.15871 A26 1.87477 0.00010 0.00349 -0.00508 -0.00159 1.87319 A27 2.13332 -0.00033 -0.00007 0.00112 0.00103 2.13436 A28 2.07110 0.00008 -0.00042 -0.00094 -0.00138 2.06972 A29 2.07868 0.00026 0.00049 -0.00008 0.00040 2.07908 A30 2.09786 -0.00008 -0.00018 -0.00010 -0.00028 2.09758 A31 2.08805 0.00005 -0.00032 0.00047 0.00015 2.08820 A32 2.09727 0.00003 0.00050 -0.00036 0.00014 2.09741 A33 2.10259 -0.00005 -0.00015 0.00020 0.00004 2.10264 A34 2.08529 -0.00000 0.00010 -0.00020 -0.00010 2.08518 A35 2.09531 0.00005 0.00005 0.00000 0.00006 2.09536 A36 2.08662 0.00002 0.00037 -0.00028 0.00009 2.08671 A37 2.09902 0.00001 -0.00039 0.00039 0.00001 2.09903 A38 2.09755 -0.00002 0.00001 -0.00011 -0.00010 2.09745 A39 2.09567 -0.00005 -0.00013 -0.00002 -0.00014 2.09552 A40 2.09725 0.00003 -0.00001 0.00001 0.00001 2.09726 A41 2.09027 0.00002 0.00013 0.00000 0.00014 2.09040 A42 2.10495 -0.00010 -0.00040 0.00028 -0.00011 2.10484 A43 2.09526 0.00001 0.00003 -0.00036 -0.00033 2.09493 A44 2.08298 0.00009 0.00037 0.00008 0.00044 2.08342 D1 0.34458 0.00031 0.01124 -0.00311 0.00809 0.35268 D2 2.52946 -0.00018 0.01058 -0.00492 0.00563 2.53510 D3 -1.68699 -0.00002 0.00907 -0.00230 0.00674 -1.68025 D4 -0.51821 0.00007 -0.00210 0.00342 0.00127 -0.51694 D5 1.51758 0.00000 -0.00303 0.00285 -0.00020 1.51738 D6 -2.64844 -0.00012 -0.00147 0.00027 -0.00124 -2.64967 D7 -2.64874 0.00009 0.00144 0.00049 0.00190 -2.64684 D8 -0.61295 0.00002 0.00052 -0.00008 0.00043 -0.61252 D9 1.50422 -0.00010 0.00207 -0.00267 -0.00060 1.50362 D10 1.46213 0.00023 -0.00286 0.00534 0.00245 1.46458 D11 -2.78527 0.00016 -0.00378 0.00477 0.00098 -2.78429 D12 -0.66810 0.00003 -0.00222 0.00219 -0.00006 -0.66816 D13 -0.02497 -0.00042 -0.00417 -0.04938 -0.05351 -0.07848 D14 3.10271 -0.00025 -0.00646 -0.04117 -0.04759 3.05511 D15 2.04466 -0.00035 -0.00534 -0.04934 -0.05470 1.98996 D16 -1.11085 -0.00018 -0.00762 -0.04113 -0.04879 -1.15963 D17 -2.05747 -0.00045 -0.00052 -0.05436 -0.05489 -2.11236 D18 1.07020 -0.00028 -0.00281 -0.04615 -0.04897 1.02124 D19 -0.01966 -0.00045 -0.01587 0.00174 -0.01418 -0.03384 D20 3.08311 0.00070 0.00771 0.00574 0.01340 3.09651 D21 -0.31443 0.00050 0.01337 0.00083 0.01433 -0.30010 D22 -2.46725 0.00093 0.01534 0.00334 0.01849 -2.44876 D23 1.75828 0.00039 0.01914 -0.00190 0.01709 1.77537 D24 2.86833 -0.00068 -0.01178 -0.00334 -0.01494 2.85339 D25 0.71551 -0.00026 -0.00981 -0.00083 -0.01078 0.70474 D26 -1.34215 -0.00079 -0.00601 -0.00607 -0.01217 -1.35432 D27 0.49554 -0.00051 -0.00644 -0.00268 -0.00911 0.48643 D28 -1.55150 -0.00022 -0.00742 0.00105 -0.00631 -1.55781 D29 2.61144 -0.00045 -0.00587 -0.00232 -0.00813 2.60331 D30 2.58786 0.00028 -0.01277 -0.00438 -0.01731 2.57055 D31 0.54082 0.00057 -0.01375 -0.00064 -0.01452 0.52630 D32 -1.57942 0.00034 -0.01220 -0.00402 -0.01633 -1.59576 D33 -1.49515 -0.00017 -0.00542 -0.00637 -0.01183 -1.50698 D34 2.74099 0.00012 -0.00640 -0.00263 -0.00904 2.73196 D35 0.62075 -0.00011 -0.00485 -0.00601 -0.01085 0.60990 D36 1.42825 0.00066 -0.07759 0.03845 -0.03888 1.38937 D37 -1.68182 -0.00063 -0.04923 0.00268 -0.04627 -1.72810 D38 -0.59201 0.00069 -0.07615 0.04192 -0.03429 -0.62629 D39 2.58111 -0.00061 -0.04779 0.00615 -0.04168 2.53943 D40 -2.82643 0.00109 -0.08500 0.04636 -0.03885 -2.86529 D41 0.34668 -0.00021 -0.05663 0.01059 -0.04625 0.30043 D42 3.04038 0.00108 -0.02519 0.02860 0.00343 3.04381 D43 -0.07022 -0.00017 0.00281 -0.00662 -0.00383 -0.07405 D44 3.13264 0.00021 -0.00294 0.00868 0.00578 3.13843 D45 -0.01246 0.00029 -0.00431 0.01193 0.00765 -0.00482 D46 0.00502 0.00004 -0.00059 0.00045 -0.00015 0.00487 D47 -3.14008 0.00012 -0.00197 0.00369 0.00171 -3.13837 D48 -3.13237 -0.00023 0.00296 -0.00934 -0.00634 -3.13871 D49 0.00974 -0.00029 0.00419 -0.01148 -0.00726 0.00248 D50 -0.00424 -0.00007 0.00077 -0.00138 -0.00061 -0.00485 D51 3.13786 -0.00013 0.00200 -0.00352 -0.00153 3.13633 D52 -0.00352 0.00002 -0.00034 0.00112 0.00078 -0.00273 D53 3.13971 0.00003 0.00004 0.00104 0.00108 3.14079 D54 -3.14158 -0.00006 0.00104 -0.00214 -0.00109 3.14052 D55 0.00165 -0.00006 0.00142 -0.00222 -0.00079 0.00085 D56 0.00114 -0.00005 0.00111 -0.00175 -0.00065 0.00049 D57 -3.13977 0.00000 0.00021 0.00015 0.00035 -3.13942 D58 3.14109 -0.00006 0.00072 -0.00167 -0.00095 3.14014 D59 0.00018 -0.00000 -0.00018 0.00023 0.00006 0.00023 D60 -0.00034 0.00002 -0.00093 0.00082 -0.00011 -0.00045 D61 3.14108 0.00008 -0.00110 0.00222 0.00112 -3.14099 D62 3.14058 -0.00004 -0.00003 -0.00108 -0.00111 3.13946 D63 -0.00119 0.00002 -0.00020 0.00032 0.00012 -0.00108 D64 0.00192 0.00004 -0.00001 0.00075 0.00075 0.00266 D65 -3.14018 0.00010 -0.00123 0.00288 0.00165 -3.13853 D66 -3.13950 -0.00001 0.00016 -0.00064 -0.00048 -3.13998 D67 0.00159 0.00005 -0.00106 0.00148 0.00043 0.00202 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.171256 0.001800 NO RMS Displacement 0.037521 0.001200 NO Predicted change in Energy=-1.249908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048411 -0.001182 -0.104606 2 8 0 -0.031359 0.119717 1.340221 3 6 0 1.197752 0.160004 1.906700 4 6 0 2.262607 0.012753 0.805111 5 6 0 1.463280 -0.547609 -0.365844 6 1 0 1.461948 -1.637295 -0.315914 7 1 0 1.847609 -0.242936 -1.338662 8 6 0 3.390932 -0.869915 1.297202 9 8 0 3.361255 -2.071270 1.335909 10 8 0 4.435242 -0.135639 1.719849 11 1 0 5.083468 -0.748551 2.102941 12 1 0 2.649650 1.016833 0.614932 13 8 0 1.372960 0.301955 3.079333 14 6 0 -1.083122 -0.845495 -0.636693 15 6 0 -1.993454 -1.483201 0.201995 16 6 0 -3.023670 -2.248968 -0.336577 17 6 0 -3.156719 -2.382518 -1.712384 18 6 0 -2.251037 -1.744956 -2.554745 19 6 0 -1.222859 -0.980827 -2.019798 20 1 0 -0.524672 -0.486229 -2.687118 21 1 0 -2.345994 -1.842044 -3.629665 22 1 0 -3.960912 -2.977636 -2.127951 23 1 0 -3.725154 -2.740807 0.326730 24 1 0 -1.894988 -1.381694 1.273957 25 1 0 -0.043884 1.016640 -0.499482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452069 0.000000 3 C 2.322136 1.353970 0.000000 4 C 2.393834 2.357978 1.539187 0.000000 5 C 1.539052 2.364302 2.394927 1.524488 0.000000 6 H 2.172465 2.838986 2.870557 2.149514 1.090831 7 H 2.195097 3.292180 3.334223 2.198491 1.089453 8 C 3.727225 3.562765 2.498452 1.514720 2.566212 9 O 4.163566 4.038597 3.159926 2.414939 2.969818 10 O 4.752999 4.489972 3.256326 2.362014 3.654093 11 H 5.548299 5.243766 3.995343 3.197062 4.386461 12 H 2.884534 2.918676 2.123871 1.092770 2.194737 13 O 3.461761 2.242729 1.194118 2.459104 3.549530 14 C 1.508757 2.438447 3.561216 3.742898 2.578034 15 C 2.541574 2.777539 3.973655 4.551448 3.625850 16 C 3.813664 4.168482 5.353115 5.862044 4.798771 17 C 4.304483 5.034626 6.206738 6.437717 5.150190 18 C 3.785682 4.855382 5.952101 5.895011 4.474492 19 C 2.498758 3.731031 4.751656 4.595191 3.184114 20 H 2.689435 4.102436 4.948486 4.495950 3.056801 21 H 4.641981 5.822870 6.871511 6.659333 5.180604 22 H 5.387752 6.087955 7.261887 7.501831 6.199348 23 H 4.683096 4.780574 5.928407 6.607891 5.675353 24 H 2.753734 2.394105 3.513152 4.410204 3.829179 25 H 1.095631 2.046737 2.839929 2.833664 2.176299 6 7 8 9 10 6 H 0.000000 7 H 1.771718 0.000000 8 C 2.629067 3.118128 0.000000 9 O 2.554255 3.575927 1.202344 0.000000 10 O 3.903816 4.007723 1.344759 2.246670 0.000000 11 H 4.444787 4.750901 1.878463 2.303029 0.970884 12 H 3.053114 2.459027 2.138880 3.250010 2.395281 13 O 3.911050 4.476704 2.936236 3.553173 3.378943 14 C 2.684628 3.073275 4.874187 5.014595 6.042311 15 C 3.497396 4.320376 5.528762 5.504952 6.741509 16 C 4.527178 5.362621 6.761519 6.602731 8.020625 17 C 4.882374 5.455344 7.363240 7.202288 8.629401 18 C 4.337074 4.531426 6.887307 6.836775 8.097431 19 C 3.246900 3.230511 5.683472 5.784802 6.834721 20 H 3.300639 2.739570 5.599461 5.813564 6.644172 21 H 5.052058 5.039063 7.624393 7.568498 8.804220 22 H 5.872598 6.468422 8.379962 8.150703 9.663225 23 H 5.341981 6.329975 7.421640 7.189153 8.678695 24 H 3.723177 4.704209 5.310689 5.301646 6.467093 25 H 3.056894 2.422499 4.311047 4.949629 5.129888 11 12 13 14 15 11 H 0.000000 12 H 3.354731 0.000000 13 O 3.978036 2.866054 0.000000 14 C 6.748468 4.355274 4.599764 0.000000 15 C 7.364518 5.289528 4.774788 1.392398 0.000000 16 C 8.598150 6.614937 6.124214 2.413614 1.392050 17 C 9.226442 7.119404 7.119336 2.796312 2.413877 18 C 8.745388 6.456861 7.004715 2.419086 2.781093 19 C 7.537950 5.092030 5.863867 1.396718 2.404696 20 H 7.380021 4.820689 6.121617 2.155268 3.390907 21 H 9.447508 7.151660 7.964798 3.397917 3.864541 22 H 10.230839 8.196263 8.143814 3.879633 3.396009 23 H 9.204120 7.405474 6.544157 3.391273 2.143809 24 H 7.055986 5.180829 4.095551 2.144113 1.081250 25 H 6.014835 2.914969 3.914861 2.136911 3.246860 16 17 18 19 20 16 C 0.000000 17 C 1.388663 0.000000 18 C 2.402345 1.391516 0.000000 19 C 2.772064 2.408123 1.388240 0.000000 20 H 3.857108 3.387284 2.140620 1.085084 0.000000 21 H 3.386630 2.150663 1.083465 2.143549 2.458424 22 H 2.149047 1.083323 2.150658 3.390558 4.281066 23 H 1.083496 2.146970 3.386391 3.855543 4.940596 24 H 2.149397 3.392912 3.862343 3.385451 4.285993 25 H 4.423783 4.766041 4.089259 2.773304 2.697318 21 22 23 24 25 21 H 0.000000 22 H 2.480459 0.000000 23 H 4.285198 2.477323 0.000000 24 H 4.945790 4.288129 2.468590 0.000000 25 H 4.823882 5.826600 5.324733 3.510510 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.337468 0.093820 0.933062 2 8 0 -0.306408 1.338815 0.553701 3 6 0 -1.634678 1.172526 0.350526 4 6 0 -1.990481 -0.311622 0.550033 5 6 0 -0.633839 -1.000677 0.456280 6 1 0 -0.429397 -1.259557 -0.583478 7 1 0 -0.563345 -1.903801 1.061512 8 6 0 -3.004941 -0.740109 -0.489989 9 8 0 -2.747670 -1.024152 -1.629622 10 8 0 -4.251473 -0.736175 0.014510 11 1 0 -4.859958 -0.930156 -0.716745 12 1 0 -2.440097 -0.389594 1.542964 13 8 0 -2.371480 2.070828 0.074673 14 6 0 1.733506 0.016089 0.366156 15 6 0 2.245764 0.991160 -0.485665 16 6 0 3.541920 0.877353 -0.980468 17 6 0 4.337524 -0.205046 -0.628603 18 6 0 3.831018 -1.180725 0.224520 19 6 0 2.538668 -1.069250 0.719108 20 1 0 2.156089 -1.835082 1.385849 21 1 0 4.443426 -2.029063 0.505901 22 1 0 5.346457 -0.289232 -1.014031 23 1 0 3.928649 1.642400 -1.643118 24 1 0 1.630842 1.836502 -0.762016 25 1 0 0.392013 0.101950 2.027304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4781253 0.3093091 0.2879552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.0777099250 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.56D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007172 -0.000328 -0.001400 Ang= -0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.340137070 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0038 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 -0.000357389 0.000374176 0.002091956 2 8 -0.000065069 0.000191649 -0.001403841 3 6 -0.000419274 0.000126148 0.000590471 4 6 -0.000315923 -0.000676100 0.001310926 5 6 0.000562623 -0.000865086 -0.000883599 6 1 -0.000292053 -0.000012269 -0.000061704 7 1 -0.000138737 -0.000090496 0.000025203 8 6 -0.001478451 0.000668795 0.000503888 9 8 0.000031794 -0.000164544 -0.001233894 10 8 0.002171253 0.000370154 0.001180822 11 1 0.000402823 -0.000025911 -0.000421207 12 1 0.000205765 -0.000214878 -0.000760715 13 8 -0.000473492 0.000193877 -0.000287565 14 6 -0.000109664 0.000650718 -0.000294641 15 6 0.000826677 -0.000459202 0.000434269 16 6 -0.000328102 -0.000267486 0.000428218 17 6 -0.000320097 -0.000291570 -0.000239610 18 6 0.000038092 -0.000236707 -0.000518196 19 6 0.000313081 0.000387333 -0.000181461 20 1 -0.000140712 0.000305108 0.000017512 21 1 -0.000019428 0.000026456 -0.000026498 22 1 -0.000009564 0.000002641 -0.000012533 23 1 -0.000019769 0.000017045 0.000025498 24 1 -0.000179732 0.000256785 0.000189146 25 1 0.000115347 -0.000266635 -0.000472444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171253 RMS 0.000598304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426313 RMS 0.000457278 Search for a local minimum. Step number 8 out of a maximum of 147 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 7 8 DE= -1.01D-04 DEPred=-1.25D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 3.3941D+00 5.1644D-01 Trust test= 8.10D-01 RLast= 1.72D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00098 0.00468 0.00521 0.01084 0.01857 Eigenvalues --- 0.02013 0.02667 0.02798 0.02828 0.02833 Eigenvalues --- 0.02848 0.02858 0.02866 0.02867 0.02871 Eigenvalues --- 0.03631 0.04164 0.04656 0.04755 0.05299 Eigenvalues --- 0.05393 0.05845 0.06704 0.07185 0.08557 Eigenvalues --- 0.08754 0.13567 0.15930 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16101 0.17445 0.20336 Eigenvalues --- 0.21999 0.22000 0.22309 0.23456 0.24754 Eigenvalues --- 0.24938 0.24988 0.27021 0.27831 0.28372 Eigenvalues --- 0.29631 0.30306 0.31145 0.31648 0.31976 Eigenvalues --- 0.32025 0.32194 0.33285 0.33295 0.33317 Eigenvalues --- 0.33389 0.33478 0.39870 0.49421 0.50389 Eigenvalues --- 0.50663 0.50935 0.52468 0.56104 0.56650 Eigenvalues --- 0.56953 0.58356 0.99671 1.00347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-4.77709612D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11474 -1.08862 -2.00000 1.97388 Iteration 1 RMS(Cart)= 0.05888486 RMS(Int)= 0.00269609 Iteration 2 RMS(Cart)= 0.00272299 RMS(Int)= 0.00021292 Iteration 3 RMS(Cart)= 0.00001570 RMS(Int)= 0.00021255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74401 -0.00138 -0.00783 0.00038 -0.00729 2.73672 R2 2.90839 0.00045 0.00093 0.00168 0.00270 2.91109 R3 2.85114 -0.00019 0.00558 -0.00702 -0.00145 2.84969 R4 2.07044 -0.00009 0.00005 -0.00058 -0.00054 2.06991 R5 2.55863 0.00001 0.00195 -0.00157 0.00047 2.55910 R6 2.90864 0.00088 0.00356 0.00082 0.00428 2.91292 R7 2.25656 -0.00033 -0.00099 -0.00009 -0.00107 2.25548 R8 2.88087 0.00086 0.00830 -0.00290 0.00518 2.88605 R9 2.86241 0.00035 0.00434 -0.00506 -0.00072 2.86169 R10 2.06504 0.00001 -0.00000 0.00027 0.00027 2.06530 R11 2.06137 0.00001 -0.00070 0.00012 -0.00058 2.06079 R12 2.05877 -0.00010 -0.00146 -0.00017 -0.00162 2.05714 R13 2.27210 0.00012 0.00161 -0.00179 -0.00017 2.27193 R14 2.54123 0.00243 0.01161 -0.00368 0.00793 2.54916 R15 1.83471 0.00012 -0.00153 0.00120 -0.00034 1.83437 R16 2.63125 0.00029 0.00258 -0.00161 0.00097 2.63222 R17 2.63941 0.00031 0.00086 -0.00030 0.00055 2.63997 R18 2.63059 0.00049 0.00182 -0.00056 0.00125 2.63184 R19 2.04327 0.00020 -0.00057 0.00148 0.00091 2.04418 R20 2.62419 0.00064 0.00256 -0.00029 0.00227 2.62646 R21 2.04751 0.00002 -0.00041 0.00006 -0.00036 2.04715 R22 2.62958 0.00057 0.00125 0.00039 0.00164 2.63122 R23 2.04718 0.00001 -0.00046 0.00008 -0.00038 2.04681 R24 2.62339 0.00055 0.00267 -0.00071 0.00195 2.62535 R25 2.04745 0.00003 -0.00033 0.00000 -0.00033 2.04712 R26 2.05051 0.00004 -0.00080 0.00049 -0.00031 2.05021 A1 1.82240 0.00033 0.00058 0.00326 0.00403 1.82642 A2 1.93510 0.00000 0.00315 -0.00650 -0.00334 1.93177 A3 1.85109 -0.00001 0.00377 0.00193 0.00557 1.85666 A4 2.01631 -0.00046 -0.00135 -0.00466 -0.00613 2.01017 A5 1.92420 0.00006 -0.00259 0.00449 0.00187 1.92607 A6 1.90666 0.00012 -0.00286 0.00195 -0.00088 1.90578 A7 1.94863 0.00038 0.00799 -0.00529 0.00303 1.95165 A8 1.90260 -0.00007 -0.00531 0.00271 -0.00277 1.89983 A9 2.15028 -0.00045 -0.00439 0.00077 -0.00376 2.14652 A10 2.23025 0.00052 0.01035 -0.00370 0.00652 2.23676 A11 1.79481 -0.00041 -0.00075 0.00129 0.00116 1.79597 A12 1.91621 0.00123 0.03869 -0.00585 0.03290 1.94911 A13 1.85635 0.00004 0.00067 0.00202 0.00244 1.85879 A14 2.01077 -0.00063 -0.00538 -0.00595 -0.00968 2.00109 A15 1.97118 0.00002 -0.01726 0.00459 -0.01222 1.95896 A16 1.90513 -0.00012 -0.01516 0.00383 -0.01109 1.89404 A17 1.79378 -0.00020 0.00008 -0.00341 -0.00354 1.79024 A18 1.92386 0.00002 -0.00259 -0.00098 -0.00339 1.92047 A19 1.95690 -0.00011 0.00141 -0.00030 0.00107 1.95798 A20 1.90993 0.00013 0.00355 0.00040 0.00391 1.91384 A21 1.98025 0.00019 0.00050 0.00257 0.00321 1.98346 A22 1.89723 -0.00004 -0.00276 0.00145 -0.00137 1.89586 A23 2.18257 -0.00156 -0.00948 -0.00275 -0.01215 2.17042 A24 1.94164 0.00215 0.02030 -0.00469 0.01569 1.95732 A25 2.15871 -0.00058 -0.01076 0.00711 -0.00358 2.15514 A26 1.87319 0.00025 -0.00521 0.00065 -0.00456 1.86863 A27 2.13436 -0.00043 -0.00430 -0.00126 -0.00555 2.12881 A28 2.06972 0.00018 0.00477 -0.00118 0.00360 2.07333 A29 2.07908 0.00026 -0.00060 0.00254 0.00195 2.08103 A30 2.09758 -0.00007 0.00050 -0.00110 -0.00060 2.09697 A31 2.08820 0.00006 0.00051 0.00011 0.00061 2.08881 A32 2.09741 0.00001 -0.00101 0.00100 -0.00002 2.09739 A33 2.10264 -0.00007 -0.00012 -0.00055 -0.00067 2.10197 A34 2.08518 0.00002 0.00001 0.00008 0.00009 2.08528 A35 2.09536 0.00005 0.00011 0.00047 0.00058 2.09594 A36 2.08671 0.00004 -0.00048 0.00114 0.00066 2.08736 A37 2.09903 -0.00001 0.00052 -0.00075 -0.00023 2.09880 A38 2.09745 -0.00003 -0.00004 -0.00039 -0.00043 2.09702 A39 2.09552 -0.00005 0.00041 -0.00053 -0.00011 2.09541 A40 2.09726 0.00003 0.00014 0.00010 0.00024 2.09750 A41 2.09040 0.00002 -0.00055 0.00043 -0.00013 2.09027 A42 2.10484 -0.00010 0.00028 -0.00150 -0.00123 2.10361 A43 2.09493 -0.00001 0.00081 -0.00053 0.00028 2.09521 A44 2.08342 0.00011 -0.00109 0.00203 0.00094 2.08436 D1 0.35268 0.00006 -0.01286 0.00802 -0.00475 0.34792 D2 2.53510 -0.00029 -0.01230 0.00067 -0.01156 2.52353 D3 -1.68025 -0.00015 -0.01184 0.00067 -0.01112 -1.69137 D4 -0.51694 -0.00003 0.00842 -0.00443 0.00411 -0.51283 D5 1.51738 0.00002 0.01143 -0.00619 0.00528 1.52266 D6 -2.64967 -0.00008 0.00705 -0.00523 0.00190 -2.64777 D7 -2.64684 0.00001 0.00482 0.00420 0.00909 -2.63774 D8 -0.61252 0.00007 0.00783 0.00244 0.01027 -0.60225 D9 1.50362 -0.00004 0.00344 0.00341 0.00689 1.51050 D10 1.46458 0.00016 0.01192 0.00144 0.01346 1.47804 D11 -2.78429 0.00021 0.01493 -0.00031 0.01464 -2.76965 D12 -0.66816 0.00010 0.01054 0.00065 0.01126 -0.65690 D13 -0.07848 -0.00043 0.06398 -0.14716 -0.08329 -0.16177 D14 3.05511 -0.00025 0.06314 -0.13167 -0.06863 2.98649 D15 1.98996 -0.00032 0.06618 -0.15101 -0.08475 1.90521 D16 -1.15963 -0.00015 0.06535 -0.13551 -0.07009 -1.22972 D17 -2.11236 -0.00050 0.05928 -0.14691 -0.08760 -2.19996 D18 1.02124 -0.00032 0.05845 -0.13141 -0.07294 0.94830 D19 -0.03384 0.00001 0.01306 -0.00825 0.00487 -0.02897 D20 3.09651 -0.00001 0.03215 -0.02842 0.00382 3.10033 D21 -0.30010 0.00002 -0.00692 0.00481 -0.00237 -0.30247 D22 -2.44876 0.00038 -0.02324 0.01404 -0.00872 -2.45748 D23 1.77537 -0.00014 -0.02617 0.01142 -0.01455 1.76082 D24 2.85339 0.00006 -0.02690 0.02612 -0.00116 2.85224 D25 0.70474 0.00042 -0.04322 0.03535 -0.00751 0.69723 D26 -1.35432 -0.00010 -0.04615 0.03273 -0.01333 -1.36766 D27 0.48643 -0.00020 -0.00076 -0.00136 -0.00214 0.48429 D28 -1.55781 -0.00017 0.00061 0.00134 0.00187 -1.55594 D29 2.60331 -0.00035 0.00127 -0.00257 -0.00143 2.60188 D30 2.57055 0.00070 0.04430 -0.01079 0.03380 2.60435 D31 0.52630 0.00072 0.04567 -0.00810 0.03781 0.56411 D32 -1.59576 0.00054 0.04633 -0.01201 0.03451 -1.56125 D33 -1.50698 -0.00001 0.00605 -0.00648 -0.00029 -1.50728 D34 2.73196 0.00001 0.00743 -0.00378 0.00372 2.73567 D35 0.60990 -0.00017 0.00808 -0.00769 0.00041 0.61031 D36 1.38937 0.00049 0.27994 -0.09487 0.18441 1.57378 D37 -1.72810 -0.00047 0.21478 -0.07996 0.13422 -1.59387 D38 -0.62629 0.00056 0.25467 -0.08874 0.16611 -0.46018 D39 2.53943 -0.00040 0.18951 -0.07383 0.11592 2.65535 D40 -2.86529 0.00116 0.29274 -0.09355 0.19959 -2.66570 D41 0.30043 0.00020 0.22758 -0.07863 0.14940 0.44983 D42 3.04381 0.00095 0.07500 -0.00030 0.07477 3.11858 D43 -0.07405 0.00002 0.01078 0.01453 0.02524 -0.04881 D44 3.13843 0.00022 0.00071 0.01455 0.01511 -3.12965 D45 -0.00482 0.00031 0.00184 0.01853 0.02026 0.01545 D46 0.00487 0.00004 0.00138 -0.00102 0.00038 0.00525 D47 -3.13837 0.00013 0.00252 0.00297 0.00554 -3.13284 D48 -3.13871 -0.00025 -0.00017 -0.01620 -0.01652 3.12796 D49 0.00248 -0.00030 -0.00250 -0.01795 -0.02057 -0.01809 D50 -0.00485 -0.00008 -0.00110 -0.00122 -0.00230 -0.00716 D51 3.13633 -0.00013 -0.00343 -0.00297 -0.00636 3.12998 D52 -0.00273 0.00002 0.00017 0.00219 0.00234 -0.00040 D53 3.14079 0.00003 -0.00116 0.00321 0.00206 -3.14034 D54 3.14052 -0.00006 -0.00098 -0.00181 -0.00284 3.13767 D55 0.00085 -0.00005 -0.00231 -0.00079 -0.00313 -0.00227 D56 0.00049 -0.00006 -0.00202 -0.00111 -0.00312 -0.00263 D57 -3.13942 0.00000 -0.00115 0.00071 -0.00042 -3.13984 D58 3.14014 -0.00006 -0.00069 -0.00213 -0.00283 3.13731 D59 0.00023 -0.00000 0.00018 -0.00031 -0.00014 0.00009 D60 -0.00045 0.00002 0.00230 -0.00113 0.00119 0.00074 D61 -3.14099 0.00008 0.00152 0.00238 0.00388 -3.13710 D62 3.13946 -0.00004 0.00143 -0.00295 -0.00150 3.13796 D63 -0.00108 0.00002 0.00065 0.00056 0.00120 0.00012 D64 0.00266 0.00005 -0.00075 0.00230 0.00152 0.00418 D65 -3.13853 0.00010 0.00157 0.00404 0.00555 -3.13298 D66 -3.13998 -0.00001 0.00003 -0.00120 -0.00116 -3.14114 D67 0.00202 0.00005 0.00234 0.00054 0.00286 0.00488 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.278530 0.001800 NO RMS Displacement 0.058661 0.001200 NO Predicted change in Energy=-1.199554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059217 0.015228 -0.133394 2 8 0 -0.041711 0.181879 1.301651 3 6 0 1.176585 0.206704 1.892454 4 6 0 2.257929 0.003836 0.812821 5 6 0 1.465704 -0.571088 -0.359475 6 1 0 1.433976 -1.658439 -0.282634 7 1 0 1.871036 -0.303074 -1.333595 8 6 0 3.383932 -0.879423 1.307995 9 8 0 3.407496 -2.076097 1.194742 10 8 0 4.382246 -0.165074 1.867241 11 1 0 5.048817 -0.799917 2.175344 12 1 0 2.664912 0.993649 0.591260 13 8 0 1.327190 0.376272 3.064258 14 6 0 -1.078210 -0.827571 -0.652996 15 6 0 -1.948861 -1.499316 0.201947 16 6 0 -2.978338 -2.279022 -0.319476 17 6 0 -3.147294 -2.394125 -1.694223 18 6 0 -2.281336 -1.721326 -2.552238 19 6 0 -1.255142 -0.941244 -2.034086 20 1 0 -0.591319 -0.415010 -2.711930 21 1 0 -2.406961 -1.801078 -3.625261 22 1 0 -3.949921 -3.000004 -2.096537 23 1 0 -3.649906 -2.795828 0.355403 24 1 0 -1.823473 -1.409789 1.272651 25 1 0 -0.009275 1.018987 -0.566480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448210 0.000000 3 C 2.321473 1.354220 0.000000 4 C 2.393698 2.357753 1.541450 0.000000 5 C 1.540483 2.366136 2.399945 1.527232 0.000000 6 H 2.171036 2.841545 2.876806 2.154548 1.090524 7 H 2.196472 3.292157 3.339091 2.202494 1.088593 8 C 3.732524 3.586284 2.528566 1.514340 2.560298 9 O 4.165160 4.123944 3.267253 2.406966 2.907094 10 O 4.766931 4.473440 3.227246 2.377615 3.691792 11 H 5.557953 5.257446 4.010921 3.208043 4.395039 12 H 2.876123 2.913664 2.127794 1.092912 2.188698 13 O 3.458770 2.240193 1.193549 2.464539 3.555085 14 C 1.507990 2.431863 3.554313 3.737604 2.573604 15 C 2.537453 2.770015 3.941666 4.508849 3.582744 16 C 3.811161 4.160272 5.323050 5.823404 4.761108 17 C 4.303821 5.025505 6.190678 6.422766 5.136611 18 C 3.787428 4.846706 5.952294 5.908023 4.491277 19 C 2.501001 3.723030 4.759075 4.619494 3.216262 20 H 2.693910 4.094774 4.971154 4.551650 3.128858 21 H 4.644796 5.813861 6.878821 6.686964 5.213039 22 H 5.386904 6.078335 7.244038 7.484973 6.184336 23 H 4.679588 4.772965 5.888356 6.553615 5.624055 24 H 2.748118 2.389335 3.463749 4.343688 3.766423 25 H 1.095348 2.047367 2.848232 2.841341 2.178705 6 7 8 9 10 6 H 0.000000 7 H 1.769903 0.000000 8 C 2.634254 3.098230 0.000000 9 O 2.500372 3.449175 1.202252 0.000000 10 O 3.942638 4.070696 1.348956 2.248200 0.000000 11 H 4.454861 4.760020 1.878951 2.298727 0.970706 12 H 3.051633 2.452915 2.130516 3.215426 2.433105 13 O 3.918308 4.483123 2.981848 3.719795 3.325548 14 C 2.671814 3.071867 4.874309 5.009442 6.050378 15 C 3.421071 4.287248 5.481450 5.478036 6.681042 16 C 4.455895 5.333783 6.714613 6.566043 7.964214 17 C 4.849934 5.448504 7.346057 7.170254 8.622451 18 C 4.354148 4.553979 6.906914 6.821183 8.145983 19 C 3.288360 3.266641 5.717896 5.783893 6.899488 20 H 3.398443 2.824098 5.672574 5.831965 6.765177 21 H 5.093751 5.079076 7.662957 7.557512 8.884673 22 H 5.837498 6.460577 8.359013 8.112812 9.652635 23 H 5.248486 6.288668 7.352205 7.143489 8.586151 24 H 3.618247 4.654754 5.234463 5.273811 6.357185 25 H 3.054857 2.423197 4.316419 4.935157 5.158532 11 12 13 14 15 11 H 0.000000 12 H 3.377751 0.000000 13 O 4.003011 2.878607 0.000000 14 C 6.748387 4.344649 4.588373 0.000000 15 C 7.304173 5.258645 4.737422 1.392911 0.000000 16 C 8.535051 6.586812 6.085870 2.414215 1.392712 17 C 9.202787 7.105082 7.095016 2.796311 2.415033 18 C 8.770984 6.458951 6.997600 2.419387 2.783049 19 C 7.581502 5.099321 5.864929 1.397010 2.406768 20 H 7.472933 4.847518 6.137683 2.155570 3.392539 21 H 9.499367 7.163341 7.964572 3.398184 3.866321 22 H 10.201305 8.181048 8.116708 3.879433 3.396959 23 H 9.108437 7.368358 6.493966 3.391832 2.144306 24 H 6.958101 5.136771 4.040612 2.145346 1.081732 25 H 6.034095 2.914152 3.921923 2.135388 3.270217 16 17 18 19 20 16 C 0.000000 17 C 1.389864 0.000000 18 C 2.404592 1.392383 0.000000 19 C 2.774697 2.409691 1.389275 0.000000 20 H 3.859565 3.389046 2.141990 1.084922 0.000000 21 H 3.388675 2.151443 1.083292 2.144258 2.460064 22 H 2.149821 1.083123 2.151013 3.391788 4.282652 23 H 1.083307 2.148244 3.388497 3.857983 4.942852 24 H 2.150383 3.394666 3.864772 3.387778 4.287735 25 H 4.444458 4.771614 4.076127 2.747463 2.645389 21 22 23 24 25 21 H 0.000000 22 H 2.480957 0.000000 23 H 4.287205 2.478650 0.000000 24 H 4.948041 4.289754 2.469475 0.000000 25 H 4.801855 5.832842 5.353211 3.545795 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.336846 0.125174 0.942314 2 8 0 -0.299981 1.361380 0.537893 3 6 0 -1.626951 1.197249 0.323127 4 6 0 -1.988722 -0.283921 0.549676 5 6 0 -0.631441 -0.980743 0.481386 6 1 0 -0.414580 -1.261204 -0.549903 7 1 0 -0.565719 -1.870683 1.104863 8 6 0 -3.001871 -0.773558 -0.463739 9 8 0 -2.718201 -1.268377 -1.522085 10 8 0 -4.269924 -0.620805 -0.029702 11 1 0 -4.853525 -0.935699 -0.738589 12 1 0 -2.435729 -0.345541 1.545087 13 8 0 -2.352570 2.095871 0.022269 14 6 0 1.731247 0.034102 0.375405 15 6 0 2.203477 0.940856 -0.570637 16 6 0 3.493582 0.812656 -1.079402 17 6 0 4.320805 -0.218077 -0.649268 18 6 0 3.853829 -1.124448 0.298971 19 6 0 2.568012 -0.996980 0.809375 20 1 0 2.217498 -1.704154 1.553755 21 1 0 4.492066 -1.928911 0.643954 22 1 0 5.324189 -0.314054 -1.045707 23 1 0 3.850155 1.524646 -1.813895 24 1 0 1.564517 1.746833 -0.905712 25 1 0 0.393663 0.150367 2.035897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4596650 0.3102675 0.2886915 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 952.6529991584 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.55D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999579 0.028983 -0.000766 -0.001107 Ang= 3.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.340388665 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0038 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 -0.000318574 0.000144147 -0.000543415 2 8 0.000545663 0.000429779 -0.000308501 3 6 0.000539807 -0.000003447 -0.000292444 4 6 -0.000289620 0.000285890 0.000325074 5 6 -0.000720972 -0.000220481 0.001686896 6 1 0.000433064 0.000095801 0.000064159 7 1 0.000133177 0.000217636 -0.000261081 8 6 0.001540952 0.000825077 -0.002170508 9 8 0.000408924 -0.001481204 0.001509321 10 8 -0.002119493 -0.000577138 -0.000797644 11 1 -0.000088554 0.000043407 0.000556601 12 1 -0.000114726 0.000628155 0.000402137 13 8 0.000413596 -0.000130113 0.000219917 14 6 -0.000477378 0.000071883 -0.000177313 15 6 0.000102986 -0.000824936 -0.000355728 16 6 0.000306386 0.000105325 -0.000284620 17 6 0.000277841 0.000243275 0.000154894 18 6 0.000120138 -0.000075982 0.000408449 19 6 -0.000576644 0.000043996 0.000365954 20 1 0.000088630 0.000238502 -0.000010541 21 1 -0.000054858 -0.000032355 -0.000116374 22 1 -0.000100006 -0.000081326 -0.000049905 23 1 -0.000139591 -0.000057765 0.000030369 24 1 -0.000168107 0.000131190 -0.000171470 25 1 0.000257356 -0.000019314 -0.000184227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170508 RMS 0.000597425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368986 RMS 0.000465803 Search for a local minimum. Step number 9 out of a maximum of 147 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 7 8 9 DE= -2.52D-04 DEPred=-1.20D-05 R= 2.10D+01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 3.3941D+00 1.3665D+00 Trust test= 2.10D+01 RLast= 4.56D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00088 0.00268 0.00522 0.01076 0.01841 Eigenvalues --- 0.02055 0.02682 0.02729 0.02829 0.02832 Eigenvalues --- 0.02848 0.02858 0.02866 0.02867 0.02871 Eigenvalues --- 0.03587 0.04354 0.04666 0.04743 0.05376 Eigenvalues --- 0.05642 0.06020 0.06718 0.07355 0.08512 Eigenvalues --- 0.08766 0.13296 0.15935 0.15993 0.16000 Eigenvalues --- 0.16000 0.16003 0.16162 0.17705 0.20561 Eigenvalues --- 0.21999 0.22000 0.22349 0.23496 0.24822 Eigenvalues --- 0.24941 0.26171 0.27546 0.27851 0.28593 Eigenvalues --- 0.29847 0.30484 0.31101 0.31643 0.31976 Eigenvalues --- 0.32112 0.32236 0.33285 0.33295 0.33330 Eigenvalues --- 0.33373 0.33454 0.39667 0.49620 0.50408 Eigenvalues --- 0.50663 0.50909 0.52846 0.56120 0.56653 Eigenvalues --- 0.56954 0.59093 0.99642 1.00598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-4.96842963D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06524 1.81756 -1.41359 -2.00000 1.53080 Iteration 1 RMS(Cart)= 0.10330303 RMS(Int)= 0.00298533 Iteration 2 RMS(Cart)= 0.00484749 RMS(Int)= 0.00015276 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00015268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73672 0.00018 -0.00557 0.00192 -0.00357 2.73315 R2 2.91109 -0.00002 0.00281 -0.00002 0.00281 2.91390 R3 2.84969 0.00067 0.00282 -0.00372 -0.00089 2.84879 R4 2.06991 0.00004 -0.00114 0.00027 -0.00088 2.06903 R5 2.55910 0.00031 -0.00103 0.00017 -0.00078 2.55833 R6 2.91292 -0.00099 0.00401 -0.00202 0.00196 2.91488 R7 2.25548 0.00025 0.00011 -0.00007 0.00004 2.25552 R8 2.88605 -0.00058 0.00784 -0.00511 0.00260 2.88865 R9 2.86169 0.00021 0.00351 -0.00287 0.00064 2.86232 R10 2.06530 0.00044 -0.00383 0.00282 -0.00101 2.06430 R11 2.06079 -0.00010 -0.00089 0.00044 -0.00045 2.06034 R12 2.05714 0.00034 -0.00202 0.00156 -0.00046 2.05668 R13 2.27193 0.00134 -0.00096 0.00057 -0.00040 2.27153 R14 2.54916 -0.00202 0.01084 -0.00717 0.00367 2.55282 R15 1.83437 0.00009 -0.00139 0.00142 0.00003 1.83440 R16 2.63222 0.00002 0.00091 -0.00099 -0.00007 2.63215 R17 2.63997 -0.00037 0.00125 -0.00088 0.00038 2.64035 R18 2.63184 -0.00018 0.00204 -0.00107 0.00097 2.63281 R19 2.04418 -0.00018 -0.00110 0.00126 0.00015 2.04433 R20 2.62646 -0.00038 0.00167 -0.00089 0.00077 2.62723 R21 2.04715 0.00013 -0.00104 0.00088 -0.00017 2.04699 R22 2.63122 -0.00037 0.00165 -0.00058 0.00106 2.63228 R23 2.04681 0.00014 -0.00100 0.00085 -0.00015 2.04666 R24 2.62535 -0.00023 0.00146 -0.00092 0.00054 2.62589 R25 2.04712 0.00012 -0.00092 0.00078 -0.00014 2.04698 R26 2.05021 0.00018 -0.00058 0.00093 0.00035 2.05056 A1 1.82642 -0.00072 -0.00047 0.00007 -0.00030 1.82613 A2 1.93177 0.00081 0.00470 -0.00211 0.00261 1.93437 A3 1.85666 -0.00000 0.00388 -0.00046 0.00333 1.85999 A4 2.01017 -0.00013 -0.00523 -0.00180 -0.00710 2.00308 A5 1.92607 0.00015 -0.00082 0.00275 0.00189 1.92795 A6 1.90578 -0.00010 -0.00115 0.00153 0.00037 1.90615 A7 1.95165 0.00030 0.00437 -0.00334 0.00125 1.95290 A8 1.89983 -0.00015 0.00049 0.00060 0.00093 1.90076 A9 2.14652 0.00052 -0.00150 0.00174 0.00001 2.14653 A10 2.23676 -0.00037 0.00189 -0.00253 -0.00086 2.23590 A11 1.79597 0.00013 -0.00216 0.00109 -0.00071 1.79526 A12 1.94911 -0.00048 0.00370 -0.00245 0.00122 1.95033 A13 1.85879 -0.00016 0.00671 -0.00384 0.00270 1.86149 A14 2.00109 0.00039 -0.00395 -0.00124 -0.00419 1.99689 A15 1.95896 0.00002 -0.00576 0.00430 -0.00113 1.95783 A16 1.89404 0.00005 0.00056 0.00173 0.00245 1.89648 A17 1.79024 0.00046 0.00215 -0.00158 0.00043 1.79067 A18 1.92047 0.00015 -0.00653 0.00376 -0.00266 1.91781 A19 1.95798 -0.00020 -0.00161 -0.00050 -0.00215 1.95583 A20 1.91384 -0.00022 0.00055 -0.00059 -0.00008 1.91376 A21 1.98346 -0.00027 0.00394 -0.00115 0.00290 1.98635 A22 1.89586 0.00009 0.00122 0.00017 0.00132 1.89718 A23 2.17042 0.00237 -0.00741 0.00518 -0.00269 2.16772 A24 1.95732 -0.00222 0.01659 -0.01128 0.00484 1.96216 A25 2.15514 -0.00012 -0.00912 0.00701 -0.00258 2.15255 A26 1.86863 0.00031 -0.00706 0.00557 -0.00149 1.86714 A27 2.12881 0.00094 0.00077 0.00057 0.00120 2.13001 A28 2.07333 -0.00064 -0.00096 -0.00141 -0.00251 2.07081 A29 2.08103 -0.00030 0.00026 0.00080 0.00100 2.08203 A30 2.09697 0.00008 -0.00027 -0.00029 -0.00053 2.09644 A31 2.08881 -0.00001 0.00066 -0.00018 0.00045 2.08926 A32 2.09739 -0.00007 -0.00039 0.00047 0.00004 2.09744 A33 2.10197 0.00003 0.00015 -0.00033 -0.00017 2.10180 A34 2.08528 0.00005 -0.00026 0.00036 0.00010 2.08538 A35 2.09594 -0.00009 0.00010 -0.00003 0.00007 2.09601 A36 2.08736 -0.00005 -0.00023 0.00060 0.00036 2.08773 A37 2.09880 0.00002 0.00044 -0.00053 -0.00009 2.09870 A38 2.09702 0.00003 -0.00021 -0.00007 -0.00029 2.09673 A39 2.09541 0.00002 -0.00007 -0.00031 -0.00038 2.09503 A40 2.09750 -0.00006 0.00005 -0.00011 -0.00006 2.09744 A41 2.09027 0.00004 0.00001 0.00041 0.00041 2.09069 A42 2.10361 0.00020 0.00014 -0.00047 -0.00031 2.10330 A43 2.09521 -0.00023 -0.00044 -0.00082 -0.00129 2.09393 A44 2.08436 0.00003 0.00030 0.00130 0.00158 2.08593 D1 0.34792 -0.00011 0.00103 0.00443 0.00549 0.35342 D2 2.52353 -0.00027 -0.00290 0.00106 -0.00182 2.52171 D3 -1.69137 0.00005 0.00049 0.00149 0.00202 -1.68935 D4 -0.51283 0.00010 0.00573 -0.00539 0.00045 -0.51238 D5 1.52266 0.00015 0.00464 -0.00527 -0.00057 1.52209 D6 -2.64777 0.00023 0.00051 -0.00277 -0.00217 -2.64994 D7 -2.63774 -0.00032 0.00328 -0.00172 0.00162 -2.63613 D8 -0.60225 -0.00027 0.00220 -0.00159 0.00060 -0.60166 D9 1.51050 -0.00019 -0.00194 0.00090 -0.00101 1.50950 D10 1.47804 -0.00021 0.00960 -0.00465 0.00501 1.48305 D11 -2.76965 -0.00016 0.00851 -0.00452 0.00399 -2.76566 D12 -0.65690 -0.00008 0.00438 -0.00203 0.00239 -0.65451 D13 -0.16177 -0.00011 -0.08239 -0.09322 -0.17566 -0.33743 D14 2.98649 -0.00001 -0.06939 -0.08518 -0.15462 2.83186 D15 1.90521 -0.00054 -0.08309 -0.09592 -0.17897 1.72624 D16 -1.22972 -0.00044 -0.07008 -0.08788 -0.15794 -1.38766 D17 -2.19996 -0.00052 -0.08914 -0.09236 -0.18146 -2.38142 D18 0.94830 -0.00042 -0.07613 -0.08431 -0.16043 0.78787 D19 -0.02897 -0.00005 -0.00709 -0.00205 -0.00909 -0.03806 D20 3.10033 -0.00002 0.02116 -0.01716 0.00388 3.10422 D21 -0.30247 0.00004 0.01080 -0.00179 0.00883 -0.29364 D22 -2.45748 -0.00025 0.01302 0.00032 0.01366 -2.44381 D23 1.76082 0.00005 0.00628 0.00193 0.00837 1.76919 D24 2.85224 0.00000 -0.01899 0.01429 -0.00501 2.84723 D25 0.69723 -0.00029 -0.01677 0.01640 -0.00018 0.69705 D26 -1.36766 0.00001 -0.02350 0.01801 -0.00547 -1.37313 D27 0.48429 0.00014 -0.00983 0.00413 -0.00571 0.47858 D28 -1.55594 -0.00016 -0.00369 0.00088 -0.00285 -1.55879 D29 2.60188 0.00007 -0.00831 0.00189 -0.00650 2.59538 D30 2.60435 -0.00015 -0.00835 0.00118 -0.00698 2.59737 D31 0.56411 -0.00046 -0.00221 -0.00207 -0.00412 0.55999 D32 -1.56125 -0.00023 -0.00684 -0.00106 -0.00778 -1.56903 D33 -1.50728 0.00025 -0.01419 0.00614 -0.00797 -1.51525 D34 2.73567 -0.00006 -0.00805 0.00289 -0.00511 2.73056 D35 0.61031 0.00018 -0.01267 0.00390 -0.00877 0.60154 D36 1.57378 -0.00056 0.06254 -0.06753 -0.00539 1.56839 D37 -1.59387 0.00072 0.01000 -0.02938 -0.01972 -1.61360 D38 -0.46018 -0.00065 0.06376 -0.06636 -0.00253 -0.46271 D39 2.65535 0.00064 0.01123 -0.02821 -0.01686 2.63849 D40 -2.66570 -0.00101 0.07247 -0.07258 0.00014 -2.66556 D41 0.44983 0.00028 0.01994 -0.03443 -0.01419 0.43565 D42 3.11858 -0.00112 0.04606 -0.02767 0.01846 3.13704 D43 -0.04881 0.00019 -0.00573 0.01007 0.00427 -0.04454 D44 -3.12965 0.00014 0.01366 0.00760 0.02122 -3.10843 D45 0.01545 0.00019 0.01862 0.00960 0.02819 0.04364 D46 0.00525 0.00003 0.00054 -0.00049 0.00004 0.00529 D47 -3.13284 0.00009 0.00549 0.00151 0.00701 -3.12582 D48 3.12796 -0.00015 -0.01464 -0.00860 -0.02329 3.10467 D49 -0.01809 -0.00014 -0.01798 -0.00868 -0.02670 -0.04479 D50 -0.00716 -0.00005 -0.00208 -0.00078 -0.00285 -0.01000 D51 3.12998 -0.00005 -0.00541 -0.00086 -0.00625 3.12372 D52 -0.00040 0.00000 0.00183 0.00100 0.00283 0.00243 D53 -3.14034 0.00003 0.00175 0.00197 0.00372 -3.13662 D54 3.13767 -0.00005 -0.00316 -0.00101 -0.00417 3.13350 D55 -0.00227 -0.00003 -0.00324 -0.00004 -0.00328 -0.00555 D56 -0.00263 -0.00002 -0.00266 -0.00023 -0.00288 -0.00551 D57 -3.13984 0.00000 0.00020 0.00021 0.00041 -3.13943 D58 3.13731 -0.00004 -0.00258 -0.00121 -0.00378 3.13352 D59 0.00009 -0.00002 0.00028 -0.00077 -0.00049 -0.00040 D60 0.00074 -0.00000 0.00111 -0.00104 0.00008 0.00082 D61 -3.13710 0.00003 0.00342 0.00076 0.00417 -3.13293 D62 3.13796 -0.00002 -0.00174 -0.00148 -0.00321 3.13475 D63 0.00012 0.00001 0.00057 0.00032 0.00088 0.00100 D64 0.00418 0.00004 0.00126 0.00155 0.00280 0.00698 D65 -3.13298 0.00004 0.00457 0.00164 0.00619 -3.12678 D66 -3.14114 0.00001 -0.00104 -0.00024 -0.00128 3.14076 D67 0.00488 0.00001 0.00227 -0.00015 0.00212 0.00700 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.326943 0.001800 NO RMS Displacement 0.103632 0.001200 NO Predicted change in Energy=-1.902281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080018 0.029867 -0.182392 2 8 0 -0.040870 0.283624 1.236354 3 6 0 1.165920 0.308014 1.849431 4 6 0 2.261438 -0.002743 0.808981 5 6 0 1.469940 -0.617660 -0.345161 6 1 0 1.395228 -1.696294 -0.204835 7 1 0 1.899606 -0.422286 -1.325834 8 6 0 3.337987 -0.902716 1.379363 9 8 0 3.306889 -2.103625 1.337483 10 8 0 4.370174 -0.204630 1.901073 11 1 0 5.005938 -0.852803 2.244555 12 1 0 2.713750 0.953256 0.535535 13 8 0 1.299174 0.538432 3.012944 14 6 0 -1.069938 -0.810341 -0.676616 15 6 0 -1.852027 -1.573719 0.186919 16 6 0 -2.880432 -2.366624 -0.317819 17 6 0 -3.133381 -2.405730 -1.684326 18 6 0 -2.355694 -1.640786 -2.550556 19 6 0 -1.333167 -0.845095 -2.048369 20 1 0 -0.741555 -0.241999 -2.729348 21 1 0 -2.550105 -1.658254 -3.616040 22 1 0 -3.934854 -3.021569 -2.073388 23 1 0 -3.485279 -2.952593 0.363478 24 1 0 -1.663549 -1.540526 1.251669 25 1 0 0.052083 1.005932 -0.677658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446321 0.000000 3 C 2.320528 1.353809 0.000000 4 C 2.396346 2.359083 1.542487 0.000000 5 C 1.541969 2.365597 2.401153 1.528606 0.000000 6 H 2.170233 2.838921 2.879208 2.155517 1.090286 7 H 2.196088 3.290678 3.339751 2.205532 1.088348 8 C 3.731374 3.583926 2.530752 1.514676 2.558288 9 O 4.156261 4.112988 3.265248 2.405408 2.900649 10 O 4.775066 4.487488 3.245415 2.383316 3.691547 11 H 5.561822 5.270503 4.031049 3.211815 4.389214 12 H 2.881772 2.920186 2.130361 1.092380 2.188713 13 O 3.457622 2.239848 1.193572 2.465010 3.555641 14 C 1.507517 2.432117 3.553968 3.735944 2.568651 15 C 2.537849 2.798451 3.925922 4.446967 3.497517 16 C 3.811270 4.183585 5.312591 5.770307 4.688855 17 C 4.302775 5.032556 6.191594 6.410538 5.116750 18 C 3.785759 4.837607 5.963176 5.940335 4.532773 19 C 2.498904 3.705865 4.771576 4.668531 3.287864 20 H 2.689959 4.061284 4.990610 4.647040 3.273558 21 H 4.642978 5.797661 6.895391 6.743328 5.286043 22 H 5.385752 6.086197 7.245172 7.470970 6.162576 23 H 4.680211 4.806138 5.871393 6.474939 5.523430 24 H 2.750034 2.441484 3.432246 4.238664 3.635974 25 H 1.094884 2.047879 2.848490 2.847590 2.181037 6 7 8 9 10 6 H 0.000000 7 H 1.770348 0.000000 8 C 2.629403 3.101264 0.000000 9 O 2.489802 3.449725 1.202041 0.000000 10 O 3.938301 4.069891 1.350895 2.248198 0.000000 11 H 4.443896 4.752086 1.879657 2.296541 0.970723 12 H 3.050698 2.453495 2.132217 3.215502 2.439085 13 O 3.918843 4.484249 2.983664 3.717332 3.349543 14 C 2.661678 3.064354 4.864708 4.988566 6.050305 15 C 3.273096 4.205826 5.367346 5.312157 6.597615 16 C 4.329362 5.257881 6.610006 6.410315 7.884732 17 C 4.816689 5.421580 7.315999 7.120371 8.602516 18 C 4.424354 4.592632 6.957515 6.884469 8.192488 19 C 3.401072 3.339408 5.794164 5.880307 6.966806 20 H 3.613029 2.996346 5.827582 6.032799 6.897244 21 H 5.215690 5.154861 7.758512 7.683757 8.968937 22 H 5.801518 6.430866 8.324976 8.057263 9.628342 23 H 5.071549 6.184918 7.196594 6.913969 8.463075 24 H 3.391428 4.537627 5.043656 5.002969 6.213869 25 H 3.054443 2.423485 4.321045 4.931926 5.173125 11 12 13 14 15 11 H 0.000000 12 H 3.381822 0.000000 13 O 4.033119 2.882822 0.000000 14 C 6.741758 4.346939 4.587454 0.000000 15 C 7.196198 5.230053 4.730504 1.392875 0.000000 16 C 8.429249 6.560846 6.082964 2.414258 1.393225 17 C 9.170398 7.099262 7.097886 2.796166 2.415713 18 C 8.820863 6.477058 7.004255 2.419598 2.784232 19 C 7.655945 5.127198 5.870286 1.397213 2.407617 20 H 7.625383 4.901758 6.143905 2.155123 3.392821 21 H 9.596307 7.194702 7.974072 3.398539 3.867423 22 H 10.162968 8.173717 8.120310 3.879206 3.397561 23 H 8.946973 7.328930 6.488291 3.391888 2.144756 24 H 6.777967 5.088472 4.025157 2.145653 1.081812 25 H 6.044411 2.925591 3.923562 2.134896 3.320802 16 17 18 19 20 16 C 0.000000 17 C 1.390271 0.000000 18 C 2.405681 1.392943 0.000000 19 C 2.775587 2.410162 1.389560 0.000000 20 H 3.860608 3.390373 2.143365 1.085108 0.000000 21 H 3.389567 2.151848 1.083217 2.144705 2.462286 22 H 2.150064 1.083044 2.151278 3.392115 4.284092 23 H 1.083219 2.148579 3.389453 3.858774 4.943774 24 H 2.150938 3.395445 3.866009 3.388661 4.287742 25 H 4.483666 4.774935 4.038595 2.687762 2.529155 21 22 23 24 25 21 H 0.000000 22 H 2.481116 0.000000 23 H 4.287940 2.478949 0.000000 24 H 4.949185 4.290491 2.470124 0.000000 25 H 4.743771 5.836479 5.409881 3.626312 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.339775 0.142152 0.952143 2 8 0 -0.306306 1.371604 0.548570 3 6 0 -1.633083 1.200114 0.341080 4 6 0 -1.985239 -0.285601 0.559951 5 6 0 -0.621247 -0.972238 0.491448 6 1 0 -0.401275 -1.248583 -0.540041 7 1 0 -0.545064 -1.861205 1.114695 8 6 0 -2.987611 -0.781143 -0.461779 9 8 0 -2.689683 -1.265367 -1.520868 10 8 0 -4.262716 -0.665179 -0.030991 11 1 0 -4.833530 -0.998436 -0.741915 12 1 0 -2.433862 -0.357980 1.553325 13 8 0 -2.364257 2.093538 0.038110 14 6 0 1.730782 0.053921 0.377754 15 6 0 2.128994 0.820299 -0.715037 16 6 0 3.412404 0.678023 -1.238192 17 6 0 4.304353 -0.229521 -0.678151 18 6 0 3.910858 -0.994971 0.417084 19 6 0 2.633090 -0.850398 0.943661 20 1 0 2.340106 -1.440962 1.805551 21 1 0 4.601216 -1.699005 0.865527 22 1 0 5.302014 -0.336352 -1.085881 23 1 0 3.712851 1.282557 -2.085325 24 1 0 1.440729 1.533080 -1.149263 25 1 0 0.402065 0.166301 2.044987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4537360 0.3088370 0.2920062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 952.8258182970 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.51D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999761 0.021526 -0.001985 -0.003317 Ang= 2.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.340626219 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0038 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 -0.000049846 -0.000423601 -0.001606343 2 8 0.000003924 0.000822457 0.000505097 3 6 0.000922610 -0.001774334 -0.000070900 4 6 -0.000822605 0.000451901 0.000360171 5 6 -0.001235778 0.000590694 0.002402357 6 1 0.000581416 0.000000010 0.000018298 7 1 0.000305003 0.000185550 -0.000369815 8 6 0.003314910 0.001086882 -0.003051604 9 8 0.000078981 -0.001782351 0.002189210 10 8 -0.003582068 -0.000692931 -0.001191529 11 1 -0.000240900 0.000094320 0.000710725 12 1 0.000150470 0.000858690 0.000463954 13 8 0.000559854 0.000495608 0.000183095 14 6 -0.000069368 0.000478850 -0.001103142 15 6 -0.000394110 -0.000956494 -0.000816829 16 6 0.000808915 0.000559066 0.000044457 17 6 0.000724951 0.000709513 -0.000132553 18 6 -0.000170839 -0.000366801 0.000775322 19 6 -0.000787892 -0.000131613 0.000905616 20 1 0.000115368 0.000112854 0.000078977 21 1 -0.000079783 -0.000047843 -0.000154626 22 1 -0.000120369 -0.000130708 -0.000045050 23 1 -0.000164585 -0.000100450 0.000051223 24 1 -0.000121424 0.000049260 0.000091683 25 1 0.000273164 -0.000088528 -0.000237793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582068 RMS 0.000973088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003416118 RMS 0.000658536 Search for a local minimum. Step number 10 out of a maximum of 147 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 9 10 DE= -2.38D-04 DEPred=-1.90D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 3.3941D+00 1.2572D+00 Trust test= 1.25D+00 RLast= 4.19D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00049 0.00227 0.00520 0.01077 0.01851 Eigenvalues --- 0.02068 0.02723 0.02736 0.02830 0.02833 Eigenvalues --- 0.02848 0.02858 0.02866 0.02867 0.02871 Eigenvalues --- 0.03586 0.04399 0.04660 0.04776 0.05373 Eigenvalues --- 0.05651 0.06156 0.06729 0.07755 0.08507 Eigenvalues --- 0.08789 0.13449 0.15934 0.15987 0.15999 Eigenvalues --- 0.16000 0.16002 0.16359 0.17768 0.20639 Eigenvalues --- 0.21999 0.22012 0.22335 0.23496 0.24828 Eigenvalues --- 0.26060 0.26086 0.27651 0.27871 0.28982 Eigenvalues --- 0.30080 0.30504 0.31512 0.31715 0.31985 Eigenvalues --- 0.32144 0.32542 0.33285 0.33295 0.33345 Eigenvalues --- 0.33390 0.33482 0.40244 0.49625 0.50421 Eigenvalues --- 0.50666 0.50894 0.53181 0.56203 0.56653 Eigenvalues --- 0.57109 0.62319 0.99621 1.00521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-5.63342227D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.36459 -2.00000 -0.33527 0.81331 0.15095 RFO-DIIS coefs: 0.00641 Iteration 1 RMS(Cart)= 0.12635038 RMS(Int)= 0.01468895 Iteration 2 RMS(Cart)= 0.04057639 RMS(Int)= 0.00046448 Iteration 3 RMS(Cart)= 0.00082890 RMS(Int)= 0.00006128 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00006128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73315 0.00107 -0.00023 0.00190 0.00167 2.73482 R2 2.91390 -0.00040 0.00088 0.00014 0.00104 2.91494 R3 2.84879 0.00020 0.00056 -0.00435 -0.00379 2.84500 R4 2.06903 0.00002 -0.00017 -0.00137 -0.00153 2.06750 R5 2.55833 0.00052 0.00012 -0.00029 -0.00020 2.55813 R6 2.91488 -0.00129 -0.00100 0.00012 -0.00090 2.91398 R7 2.25552 0.00034 0.00026 0.00038 0.00063 2.25616 R8 2.88865 -0.00098 -0.00087 0.00021 -0.00064 2.88801 R9 2.86232 -0.00004 0.00119 -0.00021 0.00098 2.86330 R10 2.06430 0.00070 0.00074 -0.00076 -0.00001 2.06428 R11 2.06034 -0.00004 -0.00005 -0.00009 -0.00013 2.06021 R12 2.05668 0.00049 0.00095 0.00018 0.00113 2.05781 R13 2.27153 0.00170 0.00083 0.00006 0.00089 2.27242 R14 2.55282 -0.00342 -0.00144 -0.00016 -0.00160 2.55122 R15 1.83440 0.00003 0.00039 -0.00010 0.00029 1.83469 R16 2.63215 -0.00002 -0.00011 0.00001 -0.00010 2.63205 R17 2.64035 -0.00092 -0.00019 -0.00122 -0.00142 2.63893 R18 2.63281 -0.00100 0.00012 -0.00176 -0.00164 2.63117 R19 2.04433 0.00007 -0.00001 0.00167 0.00166 2.04599 R20 2.62723 -0.00043 -0.00028 0.00104 0.00076 2.62800 R21 2.04699 0.00018 0.00043 -0.00017 0.00026 2.04724 R22 2.63228 -0.00096 -0.00004 -0.00071 -0.00075 2.63153 R23 2.04666 0.00018 0.00042 -0.00016 0.00026 2.04692 R24 2.62589 -0.00029 -0.00021 0.00075 0.00054 2.62643 R25 2.04698 0.00017 0.00041 -0.00013 0.00028 2.04726 R26 2.05056 0.00008 0.00066 -0.00052 0.00014 2.05070 A1 1.82613 -0.00077 -0.00251 -0.00107 -0.00356 1.82257 A2 1.93437 0.00039 0.00443 -0.00424 0.00016 1.93453 A3 1.85999 0.00017 0.00040 0.00559 0.00602 1.86601 A4 2.00308 0.00044 -0.00305 -0.00104 -0.00410 1.99898 A5 1.92795 -0.00005 0.00041 0.00075 0.00119 1.92915 A6 1.90615 -0.00019 0.00046 0.00043 0.00088 1.90703 A7 1.95290 -0.00006 0.00075 -0.00010 0.00063 1.95353 A8 1.90076 -0.00008 0.00019 0.00041 0.00072 1.90148 A9 2.14653 0.00059 0.00138 0.00096 0.00250 2.14902 A10 2.23590 -0.00051 -0.00201 -0.00137 -0.00322 2.23268 A11 1.79526 0.00027 -0.00137 -0.00022 -0.00160 1.79366 A12 1.95033 -0.00086 -0.00510 -0.00668 -0.01178 1.93855 A13 1.86149 -0.00006 -0.00089 0.00066 -0.00023 1.86126 A14 1.99689 0.00072 0.00067 0.00244 0.00317 2.00007 A15 1.95783 -0.00002 0.00214 0.00166 0.00381 1.96165 A16 1.89648 -0.00011 0.00369 0.00168 0.00547 1.90195 A17 1.79067 0.00060 0.00128 0.00060 0.00191 1.79258 A18 1.91781 0.00029 0.00168 -0.00070 0.00096 1.91878 A19 1.95583 -0.00029 -0.00227 -0.00170 -0.00396 1.95187 A20 1.91376 -0.00034 -0.00122 -0.00110 -0.00229 1.91147 A21 1.98635 -0.00031 -0.00032 0.00230 0.00197 1.98832 A22 1.89718 0.00007 0.00085 0.00048 0.00137 1.89855 A23 2.16772 0.00304 0.00449 0.00190 0.00674 2.17446 A24 1.96216 -0.00332 -0.00451 -0.00145 -0.00561 1.95656 A25 2.15255 0.00036 -0.00067 -0.00023 -0.00054 2.15202 A26 1.86714 0.00025 0.00278 -0.00006 0.00272 1.86986 A27 2.13001 -0.00001 0.00295 -0.00729 -0.00436 2.12565 A28 2.07081 0.00032 -0.00314 0.00590 0.00275 2.07356 A29 2.08203 -0.00031 -0.00034 0.00103 0.00068 2.08271 A30 2.09644 0.00016 0.00004 0.00004 0.00009 2.09653 A31 2.08926 -0.00001 0.00005 0.00082 0.00087 2.09013 A32 2.09744 -0.00016 -0.00016 -0.00092 -0.00108 2.09636 A33 2.10180 -0.00003 0.00006 -0.00094 -0.00088 2.10092 A34 2.08538 0.00010 0.00023 0.00064 0.00087 2.08625 A35 2.09601 -0.00007 -0.00030 0.00031 0.00000 2.09601 A36 2.08773 0.00004 -0.00002 0.00119 0.00118 2.08890 A37 2.09870 -0.00004 0.00000 -0.00078 -0.00077 2.09793 A38 2.09673 0.00001 -0.00000 -0.00043 -0.00043 2.09630 A39 2.09503 -0.00003 -0.00022 -0.00085 -0.00107 2.09396 A40 2.09744 -0.00005 -0.00021 -0.00014 -0.00035 2.09709 A41 2.09069 0.00008 0.00040 0.00097 0.00137 2.09206 A42 2.10330 0.00017 0.00043 -0.00050 -0.00006 2.10324 A43 2.09393 -0.00025 -0.00135 -0.00179 -0.00313 2.09079 A44 2.08593 0.00008 0.00089 0.00228 0.00318 2.08911 D1 0.35342 -0.00028 0.00151 0.00222 0.00372 0.35714 D2 2.52171 -0.00002 -0.00124 -0.00216 -0.00341 2.51831 D3 -1.68935 0.00007 0.00197 -0.00062 0.00136 -1.68799 D4 -0.51238 0.00004 -0.00238 -0.00106 -0.00346 -0.51584 D5 1.52209 0.00009 -0.00237 -0.00231 -0.00469 1.51740 D6 -2.64994 0.00019 -0.00161 -0.00331 -0.00493 -2.65487 D7 -2.63613 -0.00016 -0.00436 0.00561 0.00122 -2.63491 D8 -0.60166 -0.00011 -0.00436 0.00436 -0.00001 -0.60166 D9 1.50950 -0.00001 -0.00359 0.00336 -0.00025 1.50925 D10 1.48305 -0.00020 -0.00300 0.00521 0.00219 1.48524 D11 -2.76566 -0.00015 -0.00300 0.00396 0.00096 -2.76470 D12 -0.65451 -0.00005 -0.00223 0.00296 0.00072 -0.65379 D13 -0.33743 -0.00008 -0.10915 -0.16229 -0.27143 -0.60886 D14 2.83186 -0.00003 -0.09788 -0.14696 -0.24480 2.58706 D15 1.72624 -0.00050 -0.11119 -0.16746 -0.27868 1.44756 D16 -1.38766 -0.00045 -0.09991 -0.15213 -0.25205 -1.63971 D17 -2.38142 -0.00040 -0.11251 -0.16689 -0.27942 -2.66084 D18 0.78787 -0.00035 -0.10123 -0.15156 -0.25279 0.53508 D19 -0.03806 0.00021 -0.00056 -0.00257 -0.00312 -0.04118 D20 3.10422 -0.00033 -0.00388 0.00300 -0.00075 3.10346 D21 -0.29364 -0.00021 -0.00104 0.00177 0.00073 -0.29291 D22 -2.44381 -0.00079 0.00161 0.00253 0.00413 -2.43969 D23 1.76919 -0.00014 0.00037 0.00381 0.00419 1.77338 D24 2.84723 0.00035 0.00234 -0.00417 -0.00178 2.84545 D25 0.69705 -0.00022 0.00499 -0.00340 0.00162 0.69867 D26 -1.37313 0.00043 0.00375 -0.00212 0.00168 -1.37145 D27 0.47858 0.00041 0.00237 -0.00012 0.00224 0.48082 D28 -1.55879 -0.00009 0.00032 0.00085 0.00115 -1.55764 D29 2.59538 0.00029 0.00029 -0.00056 -0.00029 2.59509 D30 2.59737 -0.00007 -0.00443 -0.00712 -0.01154 2.58583 D31 0.55999 -0.00057 -0.00648 -0.00616 -0.01263 0.54736 D32 -1.56903 -0.00020 -0.00652 -0.00757 -0.01406 -1.58309 D33 -1.51525 0.00034 0.00324 -0.00149 0.00173 -1.51352 D34 2.73056 -0.00015 0.00119 -0.00053 0.00064 2.73120 D35 0.60154 0.00022 0.00115 -0.00194 -0.00080 0.60075 D36 1.56839 -0.00079 -0.04121 -0.03846 -0.07962 1.48876 D37 -1.61360 0.00116 -0.02496 -0.03262 -0.05758 -1.67117 D38 -0.46271 -0.00101 -0.03630 -0.03512 -0.07143 -0.53414 D39 2.63849 0.00094 -0.02006 -0.02927 -0.04938 2.58911 D40 -2.66556 -0.00144 -0.04292 -0.04053 -0.08343 -2.74899 D41 0.43565 0.00051 -0.02668 -0.03468 -0.06138 0.37427 D42 3.13704 -0.00165 -0.01824 -0.01140 -0.02970 3.10734 D43 -0.04454 0.00035 -0.00229 -0.00555 -0.00778 -0.05232 D44 -3.10843 0.00006 0.01154 0.01603 0.02753 -3.08091 D45 0.04364 0.00010 0.01532 0.02192 0.03721 0.08085 D46 0.00529 0.00003 0.00011 0.00068 0.00079 0.00608 D47 -3.12582 0.00006 0.00389 0.00657 0.01048 -3.11535 D48 3.10467 -0.00009 -0.01266 -0.01851 -0.03119 3.07348 D49 -0.04479 -0.00005 -0.01373 -0.01946 -0.03321 -0.07800 D50 -0.01000 -0.00005 -0.00167 -0.00347 -0.00515 -0.01515 D51 3.12372 -0.00000 -0.00274 -0.00443 -0.00717 3.11655 D52 0.00243 -0.00000 0.00135 0.00237 0.00371 0.00614 D53 -3.13662 0.00002 0.00222 0.00281 0.00503 -3.13159 D54 3.13350 -0.00004 -0.00245 -0.00354 -0.00600 3.12750 D55 -0.00555 -0.00002 -0.00158 -0.00310 -0.00468 -0.01023 D56 -0.00551 -0.00001 -0.00125 -0.00262 -0.00387 -0.00938 D57 -3.13943 -0.00001 0.00021 -0.00055 -0.00034 -3.13977 D58 3.13352 -0.00003 -0.00213 -0.00307 -0.00520 3.12833 D59 -0.00040 -0.00003 -0.00066 -0.00100 -0.00166 -0.00206 D60 0.00082 -0.00001 -0.00031 -0.00017 -0.00047 0.00035 D61 -3.13293 0.00000 0.00184 0.00319 0.00503 -3.12790 D62 3.13475 -0.00000 -0.00177 -0.00224 -0.00400 3.13074 D63 0.00100 0.00001 0.00038 0.00113 0.00150 0.00250 D64 0.00698 0.00004 0.00178 0.00323 0.00500 0.01198 D65 -3.12678 -0.00000 0.00286 0.00419 0.00704 -3.11974 D66 3.14076 0.00003 -0.00037 -0.00013 -0.00050 3.14026 D67 0.00700 -0.00001 0.00072 0.00084 0.00155 0.00855 Item Value Threshold Converged? Maximum Force 0.003416 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.553069 0.001800 NO RMS Displacement 0.164878 0.001200 NO Predicted change in Energy=-3.652000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121409 0.031721 -0.265121 2 8 0 -0.023736 0.413282 1.123309 3 6 0 1.165785 0.432972 1.769196 4 6 0 2.271548 -0.023044 0.795988 5 6 0 1.479286 -0.697768 -0.323240 6 1 0 1.344314 -1.753811 -0.088450 7 1 0 1.942661 -0.613388 -1.305059 8 6 0 3.272133 -0.923452 1.491627 9 8 0 3.141094 -2.110750 1.630155 10 8 0 4.353304 -0.241389 1.925777 11 1 0 4.927193 -0.876508 2.383898 12 1 0 2.782681 0.881049 0.457409 13 8 0 1.282305 0.757174 2.912319 14 6 0 -1.052200 -0.794876 -0.718928 15 6 0 -1.692552 -1.690495 0.134167 16 6 0 -2.728198 -2.490153 -0.341906 17 6 0 -3.126408 -2.407077 -1.671758 18 6 0 -2.491435 -1.510150 -2.527043 19 6 0 -1.464763 -0.703924 -2.049953 20 1 0 -0.986803 0.007876 -2.715174 21 1 0 -2.804038 -1.430104 -3.561233 22 1 0 -3.933545 -3.029270 -2.038760 23 1 0 -3.225867 -3.176800 0.332260 24 1 0 -1.394669 -1.749214 1.173415 25 1 0 0.157790 0.957227 -0.847452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447202 0.000000 3 C 2.321674 1.353705 0.000000 4 C 2.398343 2.359205 1.542011 0.000000 5 C 1.542518 2.363474 2.398988 1.528268 0.000000 6 H 2.171367 2.834822 2.874846 2.153497 1.090216 7 H 2.194218 3.289033 3.339079 2.207050 1.088946 8 C 3.731699 3.575649 2.520641 1.515196 2.561049 9 O 4.159417 4.079679 3.223616 2.410490 2.928118 10 O 4.773213 4.497891 3.261834 2.378614 3.677817 11 H 5.562171 5.269188 4.029987 3.209721 4.387323 12 H 2.885442 2.922021 2.129768 1.092372 2.191098 13 O 3.459782 2.241554 1.193907 2.462966 3.553097 14 C 1.505510 2.431300 3.552158 3.733362 2.564063 15 C 2.532966 2.861683 3.918230 4.351149 3.354890 16 C 3.806048 4.229764 5.307024 5.690245 4.573392 17 C 4.298218 5.039186 6.191038 6.396195 5.094375 18 C 3.784259 4.807723 5.967298 5.995000 4.613387 19 C 2.498547 3.659822 4.774747 4.745840 3.413063 20 H 2.689137 3.978165 4.992385 4.790205 3.507261 21 H 4.643224 5.750920 6.902464 6.835698 5.419205 22 H 5.381274 6.093968 7.245054 7.454956 6.138213 23 H 4.675011 4.875253 5.863603 6.354745 5.358521 24 H 2.745835 2.560929 3.416550 4.069799 3.406631 25 H 1.094072 2.052492 2.852673 2.851280 2.181779 6 7 8 9 10 6 H 0.000000 7 H 1.771643 0.000000 8 C 2.627285 3.112087 0.000000 9 O 2.511857 3.506254 1.202513 0.000000 10 O 3.924099 4.048195 1.350047 2.247521 0.000000 11 H 4.440629 4.752375 1.880845 2.298180 0.970876 12 H 3.051122 2.458712 2.136678 3.233365 2.425454 13 O 3.913248 4.483390 2.966864 3.650210 3.376600 14 C 2.657130 3.057070 4.858285 4.983315 6.043201 15 C 3.045674 4.055405 5.203763 5.077276 6.470097 16 C 4.146299 5.125118 6.466866 6.203351 7.768332 17 C 4.787585 5.389550 7.290368 7.090276 8.577794 18 C 4.551822 4.686004 7.050719 7.026265 8.263644 19 C 3.583388 3.489068 5.918544 6.061045 7.061888 20 H 3.929036 3.310008 6.058306 6.356885 7.079357 21 H 5.419763 5.318693 7.918835 7.922019 9.096586 22 H 5.769428 6.395670 8.295776 8.022165 9.600089 23 H 4.805044 5.997130 6.974647 6.584769 8.282497 24 H 3.015685 4.309374 4.749967 4.573016 5.989890 25 H 3.055102 2.421157 4.325202 4.944807 5.170089 11 12 13 14 15 11 H 0.000000 12 H 3.376285 0.000000 13 O 4.029064 2.879767 0.000000 14 C 6.737012 4.347276 4.587454 0.000000 15 C 7.038814 5.171561 4.749631 1.392823 0.000000 16 C 8.284858 6.509508 6.100758 2.413520 1.392357 17 C 9.146118 7.089602 7.103731 2.794533 2.414704 18 C 8.919355 6.514683 6.997752 2.419152 2.784381 19 C 7.781126 5.180712 5.857075 1.396462 2.407403 20 H 7.858627 5.003671 6.113835 2.152600 3.391355 21 H 9.768469 7.259638 7.961737 3.398698 3.867710 22 H 10.134445 8.162668 8.127450 3.877708 3.396465 23 H 8.716246 7.251513 6.515863 3.391664 2.144620 24 H 6.495601 4.988106 4.058567 2.146860 1.082690 25 H 6.045777 2.932323 3.929432 2.133181 3.376059 16 17 18 19 20 16 C 0.000000 17 C 1.390675 0.000000 18 C 2.406509 1.392545 0.000000 19 C 2.775663 2.409321 1.389846 0.000000 20 H 3.860700 3.390963 2.145627 1.085184 0.000000 21 H 3.390209 2.151399 1.083364 2.145918 2.466971 22 H 2.150075 1.083183 2.150773 3.391496 4.285450 23 H 1.083355 2.149058 3.390092 3.858956 4.943928 24 H 2.150229 3.395100 3.866967 3.389342 4.286589 25 H 4.524260 4.773257 3.990911 2.614978 2.387414 21 22 23 24 25 21 H 0.000000 22 H 2.480129 0.000000 23 H 4.288143 2.478771 0.000000 24 H 4.950256 4.289813 2.469580 0.000000 25 H 4.672941 5.835272 5.470926 3.717372 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.349250 0.350624 0.905767 2 8 0 -0.309270 1.462415 0.254101 3 6 0 -1.636000 1.243295 0.098245 4 6 0 -1.976421 -0.164688 0.626918 5 6 0 -0.607388 -0.840648 0.693460 6 1 0 -0.393154 -1.324157 -0.259899 7 1 0 -0.517635 -1.578895 1.488910 8 6 0 -2.978587 -0.857294 -0.274068 9 8 0 -2.691764 -1.482805 -1.260225 10 8 0 -4.245438 -0.712546 0.169513 11 1 0 -4.825395 -1.153128 -0.472466 12 1 0 -2.421833 -0.028609 1.615032 13 8 0 -2.378016 2.046158 -0.381586 14 6 0 1.733533 0.147496 0.349835 15 6 0 2.025763 0.375195 -0.992816 16 6 0 3.300088 0.107291 -1.485749 17 6 0 4.287652 -0.395591 -0.645628 18 6 0 4.000764 -0.620976 0.698276 19 6 0 2.732077 -0.343705 1.193481 20 1 0 2.519317 -0.501773 2.245798 21 1 0 4.768006 -1.000558 1.362305 22 1 0 5.278560 -0.601423 -1.031660 23 1 0 3.519615 0.296717 -2.529580 24 1 0 1.263866 0.778922 -1.647594 25 1 0 0.420183 0.601146 1.968405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4654683 0.3061043 0.2959818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.4880912577 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.40D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.990651 0.136311 -0.004570 -0.002969 Ang= 15.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.341129432 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0038 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 0.000459235 -0.001696917 -0.001423744 2 8 -0.000429718 0.001378987 0.001541835 3 6 0.000563393 -0.001850212 0.000355052 4 6 -0.000593530 -0.000047557 0.000182204 5 6 -0.000706192 0.001352387 0.001388677 6 1 0.000348561 -0.000143304 -0.000104829 7 1 0.000283334 -0.000048412 -0.000071986 8 6 0.002585171 0.000498936 -0.001318389 9 8 -0.000428372 -0.000490905 0.000893869 10 8 -0.002403968 -0.000306707 -0.000752851 11 1 -0.000235811 0.000105084 0.000246196 12 1 0.000324443 0.000422626 0.000110805 13 8 0.000232174 0.000592924 -0.000136853 14 6 0.000670325 0.001052026 -0.002759571 15 6 -0.001314667 -0.000952688 -0.000229330 16 6 0.000960613 0.000756913 0.001011800 17 6 0.000596172 0.000961973 -0.000878040 18 6 -0.000881628 -0.000696564 0.000671241 19 6 -0.000352856 -0.000153363 0.001284804 20 1 0.000168369 -0.000235031 0.000042228 21 1 -0.000008675 -0.000042285 -0.000056871 22 1 -0.000013763 -0.000143368 -0.000020381 23 1 -0.000077672 -0.000091121 -0.000035605 24 1 0.000043108 -0.000290980 0.000004887 25 1 0.000211956 0.000067558 0.000054854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759571 RMS 0.000861957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378544 RMS 0.000482237 Search for a local minimum. Step number 11 out of a maximum of 147 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 10 11 DE= -5.03D-04 DEPred=-3.65D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 3.3941D+00 2.0157D+00 Trust test= 1.38D+00 RLast= 6.72D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00075 0.00230 0.00515 0.01071 0.01807 Eigenvalues --- 0.01967 0.02731 0.02776 0.02829 0.02833 Eigenvalues --- 0.02848 0.02858 0.02866 0.02868 0.02872 Eigenvalues --- 0.03590 0.04063 0.04628 0.04797 0.04995 Eigenvalues --- 0.05464 0.05869 0.06681 0.07019 0.08499 Eigenvalues --- 0.08708 0.13144 0.15936 0.15973 0.15998 Eigenvalues --- 0.15999 0.16000 0.16422 0.17262 0.20095 Eigenvalues --- 0.21969 0.22000 0.22261 0.23200 0.24022 Eigenvalues --- 0.24834 0.26845 0.27031 0.27940 0.28302 Eigenvalues --- 0.29571 0.30371 0.31347 0.31655 0.31987 Eigenvalues --- 0.32002 0.32153 0.33285 0.33295 0.33346 Eigenvalues --- 0.33364 0.33484 0.40030 0.49318 0.50425 Eigenvalues --- 0.50664 0.50886 0.52159 0.56112 0.56651 Eigenvalues --- 0.56942 0.57735 0.99519 1.00031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.93635705D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33005 0.00548 -0.84111 -0.39010 0.64423 RFO-DIIS coefs: 0.30732 -0.05588 Iteration 1 RMS(Cart)= 0.02522923 RMS(Int)= 0.00021668 Iteration 2 RMS(Cart)= 0.00034618 RMS(Int)= 0.00003678 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73482 0.00187 0.00289 0.00445 0.00736 2.74217 R2 2.91494 -0.00053 -0.00145 -0.00158 -0.00301 2.91193 R3 2.84500 0.00036 -0.00003 0.00033 0.00031 2.84531 R4 2.06750 0.00004 0.00024 -0.00033 -0.00009 2.06741 R5 2.55813 0.00026 0.00109 -0.00022 0.00086 2.55899 R6 2.91398 -0.00059 -0.00275 0.00029 -0.00248 2.91150 R7 2.25616 0.00005 0.00019 -0.00005 0.00014 2.25630 R8 2.88801 -0.00076 -0.00316 -0.00058 -0.00374 2.88426 R9 2.86330 -0.00063 0.00063 -0.00248 -0.00184 2.86146 R10 2.06428 0.00047 0.00212 -0.00067 0.00144 2.06573 R11 2.06021 0.00007 0.00033 0.00014 0.00048 2.06069 R12 2.05781 0.00018 0.00165 -0.00075 0.00090 2.05871 R13 2.27242 0.00063 0.00167 -0.00068 0.00098 2.27340 R14 2.55122 -0.00238 -0.00484 -0.00055 -0.00539 2.54583 R15 1.83469 -0.00009 0.00045 -0.00043 0.00002 1.83471 R16 2.63205 0.00086 0.00012 0.00199 0.00208 2.63413 R17 2.63893 -0.00103 -0.00103 -0.00113 -0.00218 2.63675 R18 2.63117 -0.00137 -0.00131 -0.00192 -0.00323 2.62794 R19 2.04599 0.00003 0.00061 0.00005 0.00066 2.04665 R20 2.62800 0.00016 -0.00048 0.00120 0.00075 2.62874 R21 2.04724 0.00007 0.00070 -0.00044 0.00026 2.04751 R22 2.63153 -0.00119 -0.00120 -0.00140 -0.00257 2.62896 R23 2.04692 0.00010 0.00067 -0.00032 0.00035 2.04727 R24 2.62643 0.00027 -0.00028 0.00122 0.00094 2.62737 R25 2.04726 0.00005 0.00066 -0.00045 0.00021 2.04747 R26 2.05070 -0.00011 0.00032 -0.00094 -0.00062 2.05008 A1 1.82257 -0.00038 -0.00265 0.00133 -0.00129 1.82128 A2 1.93453 -0.00010 0.00096 -0.00256 -0.00160 1.93293 A3 1.86601 0.00002 -0.00035 -0.00280 -0.00313 1.86288 A4 1.99898 0.00093 0.00219 0.00669 0.00889 2.00787 A5 1.92915 -0.00032 -0.00072 -0.00266 -0.00336 1.92579 A6 1.90703 -0.00020 0.00022 -0.00061 -0.00038 1.90665 A7 1.95353 -0.00041 0.00011 -0.00114 -0.00105 1.95248 A8 1.90148 0.00007 -0.00112 0.00018 -0.00087 1.90061 A9 2.14902 0.00012 0.00153 -0.00076 0.00091 2.14994 A10 2.23268 -0.00019 -0.00081 0.00058 -0.00009 2.23259 A11 1.79366 0.00031 -0.00052 0.00115 0.00066 1.79432 A12 1.93855 -0.00046 -0.00339 -0.00130 -0.00464 1.93392 A13 1.86126 0.00002 -0.00422 0.00125 -0.00299 1.85826 A14 2.00007 0.00029 0.00448 0.00063 0.00515 2.00522 A15 1.96165 -0.00003 0.00233 0.00005 0.00236 1.96401 A16 1.90195 -0.00013 0.00039 -0.00160 -0.00125 1.90070 A17 1.79258 0.00042 0.00091 0.00016 0.00107 1.79364 A18 1.91878 0.00021 0.00441 -0.00020 0.00420 1.92298 A19 1.95187 -0.00015 -0.00089 0.00143 0.00057 1.95243 A20 1.91147 -0.00020 -0.00125 0.00046 -0.00078 1.91069 A21 1.98832 -0.00023 -0.00239 -0.00033 -0.00272 1.98560 A22 1.89855 -0.00002 -0.00055 -0.00142 -0.00193 1.89661 A23 2.17446 0.00098 0.00767 -0.00316 0.00459 2.17905 A24 1.95656 -0.00178 -0.00924 0.00106 -0.00810 1.94845 A25 2.15202 0.00082 0.00158 0.00200 0.00365 2.15567 A26 1.86986 -0.00006 0.00484 -0.00161 0.00322 1.87309 A27 2.12565 -0.00093 -0.00091 -0.00611 -0.00683 2.11882 A28 2.07356 0.00142 0.00125 0.00782 0.00926 2.08282 A29 2.08271 -0.00048 -0.00086 -0.00109 -0.00187 2.08084 A30 2.09653 0.00031 0.00057 0.00116 0.00169 2.09822 A31 2.09013 0.00003 -0.00006 0.00065 0.00064 2.09076 A32 2.09636 -0.00033 -0.00057 -0.00177 -0.00229 2.09406 A33 2.10092 -0.00011 -0.00018 -0.00075 -0.00094 2.09998 A34 2.08625 0.00016 0.00045 0.00076 0.00121 2.08746 A35 2.09601 -0.00005 -0.00028 -0.00000 -0.00027 2.09574 A36 2.08890 0.00009 0.00011 0.00038 0.00051 2.08941 A37 2.09793 -0.00009 -0.00021 -0.00041 -0.00063 2.09730 A38 2.09630 0.00000 0.00010 0.00004 0.00014 2.09644 A39 2.09396 0.00002 -0.00018 -0.00002 -0.00020 2.09376 A40 2.09709 -0.00004 -0.00022 0.00004 -0.00017 2.09691 A41 2.09206 0.00002 0.00038 0.00002 0.00041 2.09247 A42 2.10324 0.00017 0.00052 0.00033 0.00081 2.10404 A43 2.09079 -0.00015 -0.00093 -0.00012 -0.00102 2.08978 A44 2.08911 -0.00002 0.00040 -0.00020 0.00023 2.08934 D1 0.35714 -0.00041 -0.00287 -0.00510 -0.00797 0.34917 D2 2.51831 0.00041 -0.00133 0.00239 0.00107 2.51937 D3 -1.68799 0.00012 -0.00071 -0.00146 -0.00217 -1.69016 D4 -0.51584 0.00012 -0.00308 0.00353 0.00042 -0.51542 D5 1.51740 0.00020 -0.00213 0.00405 0.00192 1.51931 D6 -2.65487 0.00022 -0.00032 0.00307 0.00273 -2.65214 D7 -2.63491 -0.00003 -0.00377 0.00191 -0.00187 -2.63677 D8 -0.60166 0.00005 -0.00281 0.00243 -0.00037 -0.60204 D9 1.50925 0.00007 -0.00100 0.00145 0.00044 1.50969 D10 1.48524 -0.00020 -0.00517 -0.00023 -0.00540 1.47984 D11 -2.76470 -0.00012 -0.00421 0.00029 -0.00391 -2.76861 D12 -0.65379 -0.00011 -0.00240 -0.00069 -0.00310 -0.65688 D13 -0.60886 -0.00009 -0.02173 0.00120 -0.02054 -0.62940 D14 2.58706 -0.00028 -0.02211 -0.01233 -0.03441 2.55265 D15 1.44756 -0.00003 -0.02292 0.00557 -0.01737 1.43019 D16 -1.63971 -0.00023 -0.02330 -0.00796 -0.03124 -1.67095 D17 -2.66084 0.00007 -0.02202 0.00652 -0.01553 -2.67637 D18 0.53508 -0.00012 -0.02240 -0.00702 -0.02940 0.50567 D19 -0.04118 0.00040 0.00707 0.00463 0.01172 -0.02945 D20 3.10346 -0.00022 -0.00350 0.00169 -0.00175 3.10171 D21 -0.29291 -0.00029 -0.00875 -0.00199 -0.01074 -0.30365 D22 -2.43969 -0.00058 -0.01210 -0.00277 -0.01486 -2.45455 D23 1.77338 -0.00017 -0.00814 -0.00088 -0.00904 1.76433 D24 2.84545 0.00037 0.00240 0.00113 0.00355 2.84900 D25 0.69867 0.00008 -0.00095 0.00035 -0.00056 0.69810 D26 -1.37145 0.00048 0.00301 0.00224 0.00525 -1.36620 D27 0.48082 0.00033 0.00770 -0.00083 0.00686 0.48768 D28 -1.55764 -0.00003 0.00272 -0.00088 0.00183 -1.55582 D29 2.59509 0.00030 0.00595 0.00084 0.00679 2.60188 D30 2.58583 0.00012 0.00570 -0.00131 0.00438 2.59021 D31 0.54736 -0.00024 0.00072 -0.00136 -0.00065 0.54672 D32 -1.58309 0.00009 0.00396 0.00036 0.00432 -1.57877 D33 -1.51352 0.00015 0.01190 -0.00294 0.00896 -1.50456 D34 2.73120 -0.00021 0.00692 -0.00299 0.00393 2.73513 D35 0.60075 0.00012 0.01016 -0.00127 0.00889 0.60964 D36 1.48876 -0.00030 -0.02473 0.00408 -0.02067 1.46810 D37 -1.67117 0.00069 0.00644 -0.00227 0.00415 -1.66702 D38 -0.53414 -0.00056 -0.02474 0.00310 -0.02162 -0.55575 D39 2.58911 0.00043 0.00642 -0.00325 0.00320 2.59232 D40 -2.74899 -0.00063 -0.03162 0.00387 -0.02776 -2.77674 D41 0.37427 0.00036 -0.00045 -0.00248 -0.00294 0.37133 D42 3.10734 -0.00079 -0.03507 0.00305 -0.03201 3.07533 D43 -0.05232 0.00019 -0.00428 -0.00328 -0.00757 -0.05989 D44 -3.08091 -0.00027 0.00007 -0.01325 -0.01316 -3.09407 D45 0.08085 -0.00031 0.00032 -0.01575 -0.01541 0.06543 D46 0.00608 -0.00002 0.00040 0.00062 0.00104 0.00712 D47 -3.11535 -0.00006 0.00066 -0.00188 -0.00122 -3.11657 D48 3.07348 0.00022 -0.00038 0.01345 0.01313 3.08661 D49 -0.07800 0.00027 0.00090 0.01473 0.01568 -0.06232 D50 -0.01515 0.00005 -0.00068 0.00043 -0.00027 -0.01542 D51 3.11655 0.00010 0.00060 0.00170 0.00228 3.11883 D52 0.00614 -0.00001 -0.00011 -0.00069 -0.00080 0.00534 D53 -3.13159 -0.00004 0.00018 -0.00232 -0.00214 -3.13373 D54 3.12750 0.00004 -0.00036 0.00185 0.00150 3.12900 D55 -0.01023 0.00001 -0.00007 0.00022 0.00016 -0.01007 D56 -0.00938 0.00001 0.00007 -0.00030 -0.00023 -0.00962 D57 -3.13977 -0.00006 -0.00046 -0.00210 -0.00256 3.14086 D58 3.12833 0.00004 -0.00022 0.00133 0.00112 3.12944 D59 -0.00206 -0.00003 -0.00075 -0.00046 -0.00121 -0.00327 D60 0.00035 0.00002 -0.00034 0.00135 0.00101 0.00136 D61 -3.12790 -0.00006 -0.00039 -0.00141 -0.00179 -3.12969 D62 3.13074 0.00008 0.00019 0.00315 0.00333 3.13407 D63 0.00250 0.00001 0.00014 0.00038 0.00053 0.00303 D64 0.01198 -0.00004 0.00065 -0.00141 -0.00074 0.01123 D65 -3.11974 -0.00009 -0.00061 -0.00269 -0.00328 -3.12302 D66 3.14026 0.00003 0.00069 0.00135 0.00204 -3.14088 D67 0.00855 -0.00002 -0.00057 0.00007 -0.00050 0.00805 Item Value Threshold Converged? Maximum Force 0.002379 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.094617 0.001800 NO RMS Displacement 0.025171 0.001200 NO Predicted change in Energy=-1.304572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134657 0.014572 -0.280004 2 8 0 -0.019030 0.405616 1.108932 3 6 0 1.166706 0.420913 1.762802 4 6 0 2.276452 -0.031067 0.794333 5 6 0 1.492610 -0.712389 -0.324122 6 1 0 1.361914 -1.768347 -0.085387 7 1 0 1.964297 -0.631938 -1.302838 8 6 0 3.279169 -0.918213 1.501718 9 8 0 3.151000 -2.102553 1.669642 10 8 0 4.344367 -0.216514 1.935199 11 1 0 4.913161 -0.829653 2.428309 12 1 0 2.782876 0.877295 0.457646 13 8 0 1.279158 0.751882 2.904472 14 6 0 -1.042509 -0.805703 -0.736598 15 6 0 -1.674759 -1.707210 0.118135 16 6 0 -2.723884 -2.493410 -0.345678 17 6 0 -3.146845 -2.391674 -1.666977 18 6 0 -2.522999 -1.490000 -2.523244 19 6 0 -1.480579 -0.696955 -2.056882 20 1 0 -1.008510 0.017095 -2.723358 21 1 0 -2.854108 -1.397146 -3.550698 22 1 0 -3.963962 -3.005850 -2.025856 23 1 0 -3.213026 -3.185598 0.329285 24 1 0 -1.357601 -1.782438 1.150960 25 1 0 0.178739 0.938418 -0.864349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451096 0.000000 3 C 2.324499 1.354161 0.000000 4 C 2.396575 2.357733 1.540699 0.000000 5 C 1.540927 2.364030 2.397048 1.526287 0.000000 6 H 2.173208 2.838929 2.871719 2.151378 1.090469 7 H 2.193569 3.290401 3.338082 2.203772 1.089424 8 C 3.732637 3.575601 2.514741 1.514220 2.562782 9 O 4.169132 4.080980 3.211539 2.412893 2.942433 10 O 4.762582 4.484306 3.245545 2.369016 3.671913 11 H 5.557137 5.252918 4.005338 3.203099 4.392015 12 H 2.881230 2.915019 2.126905 1.093136 2.191585 13 O 3.463293 2.242578 1.193983 2.461766 3.551545 14 C 1.505673 2.433266 3.554184 3.736217 2.570151 15 C 2.529236 2.861320 3.912514 4.344971 3.349252 16 C 3.803359 4.223325 5.298647 5.689123 4.577262 17 C 4.299066 5.031275 6.187145 6.406455 5.113492 18 C 3.789327 4.801658 5.969565 6.014111 4.643914 19 C 2.504507 3.657071 4.779930 4.763205 3.441300 20 H 2.697558 3.976992 5.002027 4.813258 3.541762 21 H 4.650065 5.744542 6.906922 6.860620 5.456523 22 H 5.382344 6.085021 7.240193 7.466296 6.158737 23 H 4.671114 4.868909 5.851833 6.348363 5.355998 24 H 2.739295 2.565369 3.406058 4.049793 3.382983 25 H 1.094026 2.053491 2.854087 2.844561 2.177904 6 7 8 9 10 6 H 0.000000 7 H 1.771010 0.000000 8 C 2.630114 3.110687 0.000000 9 O 2.528369 3.522302 1.203033 0.000000 10 O 3.922497 4.040073 1.347195 2.247619 0.000000 11 H 4.450974 4.759868 1.880516 2.302404 0.970887 12 H 3.051793 2.459097 2.135473 3.237892 2.412019 13 O 3.911222 4.481722 2.959220 3.629931 3.357497 14 C 2.670583 3.064589 4.868226 5.005730 6.041861 15 C 3.044100 4.051926 5.203674 5.084429 6.461717 16 C 4.157789 5.134226 6.475397 6.223226 7.768322 17 C 4.818597 5.417845 7.314737 7.132985 8.592163 18 C 4.594907 4.728794 7.084661 7.081651 8.286145 19 C 3.621386 3.527036 5.947083 6.108536 7.077961 20 H 3.970592 3.358080 6.091819 6.410373 7.100002 21 H 5.470010 5.371726 7.960739 7.988170 9.127267 22 H 5.801878 6.426700 8.322557 8.068168 9.617624 23 H 4.807352 5.999140 6.975976 6.593206 8.276993 24 H 2.987392 4.287165 4.729646 4.549614 5.964863 25 H 3.055038 2.417955 4.319493 4.950045 5.150126 11 12 13 14 15 11 H 0.000000 12 H 3.366793 0.000000 13 O 3.991736 2.874692 0.000000 14 C 6.744421 4.346525 4.590600 0.000000 15 C 7.036171 5.163860 4.747256 1.393924 0.000000 16 C 8.293826 6.506258 6.092597 2.414165 1.390646 17 C 9.174692 7.096603 7.097154 2.794483 2.412914 18 C 8.958259 6.530092 6.995894 2.419135 2.782728 19 C 7.811175 5.194051 5.859207 1.395306 2.406038 20 H 7.894481 5.023280 6.119298 2.150667 3.389867 21 H 9.818402 7.281174 7.960617 3.398654 3.866179 22 H 10.167533 8.171073 8.119051 3.877850 3.394645 23 H 8.717299 7.243923 6.505003 3.392809 2.143940 24 H 6.470075 4.969750 4.055870 2.148528 1.083041 25 H 6.031784 2.921119 3.930614 2.133009 3.376400 16 17 18 19 20 16 C 0.000000 17 C 1.391071 0.000000 18 C 2.406030 1.391184 0.000000 19 C 2.775117 2.408431 1.390343 0.000000 20 H 3.859858 3.389777 2.145940 1.084853 0.000000 21 H 3.389824 2.150159 1.083474 2.146703 2.467954 22 H 2.150206 1.083368 2.149784 3.391040 4.284788 23 H 1.083494 2.149362 3.389411 3.858563 4.943254 24 H 2.147589 3.393131 3.865676 3.388753 4.286085 25 H 4.524564 4.774226 3.993562 2.617234 2.390463 21 22 23 24 25 21 H 0.000000 22 H 2.478881 0.000000 23 H 4.287383 2.478487 0.000000 24 H 4.949098 4.287425 2.467106 0.000000 25 H 4.676482 5.836808 5.471411 3.718181 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.350795 0.329459 0.903191 2 8 0 -0.303377 1.448992 0.251744 3 6 0 -1.630419 1.233236 0.090002 4 6 0 -1.977144 -0.168575 0.627089 5 6 0 -0.614381 -0.852904 0.691273 6 1 0 -0.407537 -1.341201 -0.261567 7 1 0 -0.531351 -1.592128 1.487199 8 6 0 -2.991572 -0.851059 -0.266227 9 8 0 -2.724537 -1.464553 -1.266030 10 8 0 -4.247956 -0.683023 0.190060 11 1 0 -4.847130 -1.089864 -0.456541 12 1 0 -2.418748 -0.021054 1.616114 13 8 0 -2.370132 2.039624 -0.387657 14 6 0 1.737147 0.127228 0.351667 15 6 0 2.020846 0.340986 -0.996238 16 6 0 3.296548 0.092523 -1.490956 17 6 0 4.297844 -0.377057 -0.647167 18 6 0 4.021926 -0.587349 0.700067 19 6 0 2.749138 -0.329602 1.196688 20 1 0 2.543162 -0.478511 2.251348 21 1 0 4.799555 -0.942416 1.365751 22 1 0 5.290616 -0.570435 -1.035361 23 1 0 3.508022 0.269095 -2.538840 24 1 0 1.248548 0.717617 -1.655541 25 1 0 0.418512 0.579244 1.966166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4812192 0.3045094 0.2953848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.4382280881 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.36D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001664 -0.000774 0.000661 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.341260614 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0038 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 0.000386146 -0.000454152 -0.000916605 2 8 -0.000257346 0.000382650 0.000682469 3 6 0.000043007 -0.000049065 -0.000209424 4 6 -0.000076618 -0.000237297 -0.000093514 5 6 -0.000180472 0.000324222 0.000377717 6 1 0.000031436 -0.000099449 -0.000070011 7 1 -0.000070375 -0.000078499 0.000003495 8 6 0.000146466 0.000126901 0.000462073 9 8 0.000015273 0.000181281 -0.000269081 10 8 -0.000005483 -0.000101490 0.000014956 11 1 -0.000034192 -0.000033920 -0.000077296 12 1 0.000000988 -0.000017349 -0.000064346 13 8 -0.000060963 0.000008196 -0.000024256 14 6 0.000017827 0.000497467 -0.000723483 15 6 -0.000439890 -0.000760423 0.000274019 16 6 0.000419676 0.000149395 0.000494604 17 6 0.000010289 0.000299924 -0.000577840 18 6 -0.000357540 -0.000479762 0.000222279 19 6 0.000242878 0.000200832 0.000817807 20 1 0.000105919 0.000021699 -0.000143800 21 1 0.000055109 0.000056805 0.000028552 22 1 -0.000019106 0.000008797 0.000018906 23 1 -0.000023336 0.000011329 -0.000057008 24 1 -0.000003504 -0.000035479 -0.000184542 25 1 0.000053811 0.000077387 0.000014330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916605 RMS 0.000292887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659164 RMS 0.000133244 Search for a local minimum. Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.31D-04 DEPred=-1.30D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 3.3941D+00 2.8957D-01 Trust test= 1.01D+00 RLast= 9.65D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00069 0.00238 0.00517 0.01069 0.01836 Eigenvalues --- 0.02021 0.02602 0.02736 0.02828 0.02833 Eigenvalues --- 0.02848 0.02859 0.02866 0.02868 0.02876 Eigenvalues --- 0.03605 0.04256 0.04667 0.04715 0.05233 Eigenvalues --- 0.05525 0.05824 0.06727 0.07059 0.08549 Eigenvalues --- 0.08738 0.13101 0.15882 0.15941 0.15988 Eigenvalues --- 0.15999 0.16004 0.16040 0.17578 0.20170 Eigenvalues --- 0.21979 0.22004 0.22383 0.23440 0.24360 Eigenvalues --- 0.24834 0.26053 0.27302 0.27829 0.28163 Eigenvalues --- 0.29578 0.30613 0.31134 0.31644 0.31963 Eigenvalues --- 0.32046 0.32152 0.33285 0.33295 0.33345 Eigenvalues --- 0.33366 0.33474 0.38676 0.49567 0.50439 Eigenvalues --- 0.50659 0.50886 0.51911 0.54559 0.56653 Eigenvalues --- 0.56673 0.58325 0.99577 1.00187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.31044802D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.05528 -0.51759 0.53444 -0.70492 -0.49907 RFO-DIIS coefs: 0.11379 0.15731 -0.13924 Iteration 1 RMS(Cart)= 0.12131511 RMS(Int)= 0.03761123 Iteration 2 RMS(Cart)= 0.10952579 RMS(Int)= 0.00334501 Iteration 3 RMS(Cart)= 0.00583516 RMS(Int)= 0.00007715 Iteration 4 RMS(Cart)= 0.00001505 RMS(Int)= 0.00007684 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74217 0.00057 0.00268 0.00265 0.00532 2.74749 R2 2.91193 -0.00024 0.00124 -0.00185 -0.00062 2.91131 R3 2.84531 -0.00004 -0.00354 -0.00129 -0.00483 2.84048 R4 2.06741 0.00006 -0.00201 0.00036 -0.00165 2.06576 R5 2.55899 -0.00008 0.00012 -0.00042 -0.00031 2.55868 R6 2.91150 0.00001 0.00027 0.00004 0.00031 2.91181 R7 2.25630 -0.00003 0.00017 0.00012 0.00030 2.25660 R8 2.88426 -0.00007 -0.00025 -0.00035 -0.00058 2.88368 R9 2.86146 0.00004 -0.00132 0.00080 -0.00051 2.86095 R10 2.06573 0.00001 0.00070 -0.00077 -0.00007 2.06565 R11 2.06069 0.00008 -0.00020 0.00052 0.00032 2.06101 R12 2.05871 -0.00004 0.00061 -0.00035 0.00025 2.05897 R13 2.27340 -0.00022 0.00100 -0.00082 0.00019 2.27359 R14 2.54583 -0.00012 -0.00060 -0.00004 -0.00064 2.54519 R15 1.83471 -0.00004 0.00021 -0.00020 0.00001 1.83472 R16 2.63413 0.00062 0.00229 0.00128 0.00362 2.63776 R17 2.63675 -0.00066 -0.00254 -0.00197 -0.00447 2.63228 R18 2.62794 -0.00037 -0.00295 -0.00096 -0.00390 2.62404 R19 2.04665 -0.00017 0.00216 -0.00093 0.00122 2.04787 R20 2.62874 0.00031 0.00269 0.00062 0.00327 2.63201 R21 2.04751 -0.00003 0.00017 -0.00032 -0.00016 2.04735 R22 2.62896 -0.00040 -0.00150 -0.00113 -0.00268 2.62628 R23 2.04727 0.00000 0.00027 -0.00015 0.00012 2.04739 R24 2.62737 0.00024 0.00242 0.00024 0.00265 2.63001 R25 2.04747 -0.00004 0.00015 -0.00034 -0.00019 2.04728 R26 2.05008 0.00015 -0.00026 0.00075 0.00048 2.05056 A1 1.82128 0.00002 -0.00211 0.00008 -0.00207 1.81921 A2 1.93293 -0.00007 -0.00036 -0.00284 -0.00324 1.92969 A3 1.86288 -0.00006 0.00525 -0.00168 0.00358 1.86646 A4 2.00787 0.00009 -0.00241 0.00147 -0.00096 2.00691 A5 1.92579 0.00001 -0.00007 0.00166 0.00159 1.92737 A6 1.90665 0.00001 0.00030 0.00099 0.00128 1.90793 A7 1.95248 -0.00023 0.00120 -0.00219 -0.00101 1.95147 A8 1.90061 0.00014 -0.00038 0.00142 0.00104 1.90165 A9 2.14994 -0.00014 0.00116 -0.00077 0.00040 2.15034 A10 2.23259 -0.00000 -0.00083 -0.00064 -0.00145 2.23113 A11 1.79432 -0.00001 -0.00039 -0.00096 -0.00139 1.79293 A12 1.93392 0.00005 0.00057 -0.00272 -0.00215 1.93177 A13 1.85826 -0.00001 0.00022 0.00059 0.00084 1.85910 A14 2.00522 -0.00000 -0.00055 0.00176 0.00106 2.00627 A15 1.96401 -0.00002 -0.00027 0.00068 0.00035 1.96436 A16 1.90070 -0.00001 0.00071 0.00038 0.00104 1.90174 A17 1.79364 0.00008 0.00120 0.00023 0.00146 1.79510 A18 1.92298 0.00002 0.00124 -0.00019 0.00103 1.92401 A19 1.95243 -0.00008 -0.00343 -0.00077 -0.00421 1.94823 A20 1.91069 0.00000 -0.00085 0.00069 -0.00017 1.91052 A21 1.98560 0.00001 0.00228 0.00127 0.00355 1.98914 A22 1.89661 -0.00004 -0.00034 -0.00114 -0.00148 1.89514 A23 2.17905 -0.00028 0.00177 -0.00201 -0.00025 2.17880 A24 1.94845 0.00029 -0.00207 0.00257 0.00049 1.94894 A25 2.15567 -0.00001 0.00027 -0.00052 -0.00025 2.15541 A26 1.87309 -0.00011 0.00209 -0.00192 0.00017 1.87326 A27 2.11882 0.00018 -0.01017 0.00167 -0.00889 2.10993 A28 2.08282 -0.00015 0.00974 -0.00197 0.00734 2.09016 A29 2.08084 -0.00004 0.00020 0.00031 0.00032 2.08116 A30 2.09822 -0.00001 0.00103 -0.00029 0.00080 2.09902 A31 2.09076 0.00000 0.00180 -0.00031 0.00137 2.09214 A32 2.09406 0.00001 -0.00290 0.00062 -0.00240 2.09167 A33 2.09998 -0.00004 -0.00189 0.00007 -0.00180 2.09818 A34 2.08746 0.00007 0.00190 0.00034 0.00223 2.08969 A35 2.09574 -0.00003 -0.00001 -0.00041 -0.00043 2.09531 A36 2.08941 -0.00004 0.00183 -0.00041 0.00138 2.09079 A37 2.09730 0.00000 -0.00130 0.00007 -0.00122 2.09608 A38 2.09644 0.00004 -0.00054 0.00035 -0.00018 2.09626 A39 2.09376 0.00010 -0.00125 0.00065 -0.00061 2.09315 A40 2.09691 0.00002 -0.00036 0.00064 0.00027 2.09718 A41 2.09247 -0.00012 0.00158 -0.00130 0.00026 2.09273 A42 2.10404 0.00003 0.00002 -0.00028 -0.00017 2.10387 A43 2.08978 0.00002 -0.00404 0.00095 -0.00314 2.08664 A44 2.08934 -0.00005 0.00401 -0.00066 0.00330 2.09264 D1 0.34917 -0.00002 -0.00190 0.00250 0.00060 0.34977 D2 2.51937 0.00005 -0.00639 0.00271 -0.00369 2.51568 D3 -1.69016 -0.00002 -0.00313 0.00133 -0.00180 -1.69196 D4 -0.51542 -0.00001 -0.00000 -0.00277 -0.00277 -0.51820 D5 1.51931 0.00005 0.00019 -0.00194 -0.00175 1.51757 D6 -2.65214 -0.00003 -0.00169 -0.00403 -0.00572 -2.65786 D7 -2.63677 0.00002 0.00343 -0.00013 0.00328 -2.63349 D8 -0.60204 0.00007 0.00362 0.00070 0.00431 -0.59773 D9 1.50969 -0.00001 0.00173 -0.00139 0.00033 1.51002 D10 1.47984 -0.00006 0.00493 -0.00393 0.00099 1.48083 D11 -2.76861 -0.00001 0.00512 -0.00310 0.00202 -2.76659 D12 -0.65688 -0.00009 0.00324 -0.00519 -0.00195 -0.65884 D13 -0.62940 -0.00018 -0.38559 -0.00136 -0.38693 -1.01633 D14 2.55265 -0.00018 -0.35848 -0.00160 -0.36010 2.19254 D15 1.43019 -0.00015 -0.39028 -0.00235 -0.39260 1.03759 D16 -1.67095 -0.00015 -0.36317 -0.00258 -0.36577 -2.03672 D17 -2.67637 -0.00007 -0.39195 0.00176 -0.39016 -3.06653 D18 0.50567 -0.00007 -0.36484 0.00152 -0.36334 0.14234 D19 -0.02945 0.00003 0.00268 -0.00140 0.00127 -0.02819 D20 3.10171 0.00001 0.00097 -0.00023 0.00075 3.10247 D21 -0.30365 0.00001 -0.00269 -0.00002 -0.00268 -0.30633 D22 -2.45455 -0.00001 -0.00182 -0.00012 -0.00199 -2.45654 D23 1.76433 -0.00002 -0.00309 0.00055 -0.00257 1.76176 D24 2.84900 0.00002 -0.00093 -0.00126 -0.00215 2.84685 D25 0.69810 0.00001 -0.00007 -0.00136 -0.00146 0.69664 D26 -1.36620 -0.00000 -0.00134 -0.00069 -0.00204 -1.36824 D27 0.48768 0.00002 0.00206 0.00163 0.00369 0.49137 D28 -1.55582 -0.00005 0.00039 0.00143 0.00183 -1.55398 D29 2.60188 -0.00001 -0.00011 0.00151 0.00142 2.60330 D30 2.59021 0.00007 0.00213 -0.00141 0.00069 2.59090 D31 0.54672 0.00001 0.00046 -0.00160 -0.00117 0.54555 D32 -1.57877 0.00004 -0.00004 -0.00152 -0.00158 -1.58035 D33 -1.50456 0.00004 0.00217 0.00117 0.00334 -1.50123 D34 2.73513 -0.00003 0.00050 0.00098 0.00148 2.73661 D35 0.60964 0.00001 0.00000 0.00106 0.00106 0.61070 D36 1.46810 0.00012 -0.01577 0.00357 -0.01216 1.45594 D37 -1.66702 -0.00003 -0.00685 -0.00343 -0.01023 -1.67725 D38 -0.55575 0.00010 -0.01511 0.00556 -0.00956 -0.56531 D39 2.59232 -0.00005 -0.00618 -0.00144 -0.00763 2.58468 D40 -2.77674 0.00014 -0.01466 0.00295 -0.01175 -2.78850 D41 0.37133 -0.00002 -0.00574 -0.00405 -0.00983 0.36150 D42 3.07533 0.00013 -0.00723 0.00509 -0.00215 3.07318 D43 -0.05989 -0.00003 0.00155 -0.00179 -0.00025 -0.06013 D44 -3.09407 -0.00004 0.02863 -0.00414 0.02420 -3.06986 D45 0.06543 -0.00004 0.04058 -0.00506 0.03532 0.10075 D46 0.00712 -0.00005 0.00163 -0.00396 -0.00232 0.00479 D47 -3.11657 -0.00005 0.01358 -0.00487 0.00879 -3.10778 D48 3.08661 0.00005 -0.03335 0.00438 -0.02927 3.05734 D49 -0.06232 0.00006 -0.03666 0.00588 -0.03102 -0.09334 D50 -0.01542 0.00005 -0.00682 0.00412 -0.00267 -0.01809 D51 3.11883 0.00006 -0.01014 0.00562 -0.00442 3.11441 D52 0.00534 0.00001 0.00496 0.00012 0.00503 0.01037 D53 -3.13373 0.00002 0.00517 0.00133 0.00649 -3.12724 D54 3.12900 0.00001 -0.00700 0.00102 -0.00605 3.12295 D55 -0.01007 0.00002 -0.00680 0.00224 -0.00459 -0.01466 D56 -0.00962 0.00004 -0.00638 0.00362 -0.00272 -0.01234 D57 3.14086 0.00002 -0.00256 0.00190 -0.00064 3.14022 D58 3.12944 0.00003 -0.00658 0.00241 -0.00419 3.12526 D59 -0.00327 0.00000 -0.00276 0.00068 -0.00210 -0.00537 D60 0.00136 -0.00004 0.00120 -0.00347 -0.00224 -0.00089 D61 -3.12969 -0.00002 0.00652 -0.00237 0.00412 -3.12557 D62 3.13407 -0.00002 -0.00262 -0.00174 -0.00433 3.12974 D63 0.00303 -0.00000 0.00270 -0.00065 0.00203 0.00505 D64 0.01123 -0.00000 0.00544 -0.00041 0.00496 0.01620 D65 -3.12302 -0.00001 0.00876 -0.00191 0.00675 -3.11627 D66 -3.14088 -0.00002 0.00013 -0.00149 -0.00138 3.14093 D67 0.00805 -0.00003 0.00345 -0.00300 0.00041 0.00846 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.696519 0.001800 NO RMS Displacement 0.228250 0.001200 NO Predicted change in Energy=-2.127551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204181 -0.014579 -0.395980 2 8 0 0.023720 0.569353 0.923230 3 6 0 1.179973 0.588124 1.627524 4 6 0 2.291313 -0.064159 0.782708 5 6 0 1.503046 -0.833907 -0.273101 6 1 0 1.283300 -1.836226 0.096436 7 1 0 2.014725 -0.921443 -1.231047 8 6 0 3.194152 -0.914089 1.651350 9 8 0 2.964783 -2.049474 1.976646 10 8 0 4.295888 -0.239735 2.032734 11 1 0 4.794888 -0.816934 2.633126 12 1 0 2.877087 0.753639 0.354999 13 8 0 1.272024 1.058886 2.721087 14 6 0 -1.010378 -0.805756 -0.793774 15 6 0 -1.460333 -1.870136 -0.010823 16 6 0 -2.531819 -2.645749 -0.433320 17 6 0 -3.157566 -2.374699 -1.647760 18 6 0 -2.715866 -1.314861 -2.430761 19 6 0 -1.651952 -0.528510 -1.998684 20 1 0 -1.322701 0.313258 -2.599086 21 1 0 -3.207790 -1.089527 -3.369344 22 1 0 -3.992609 -2.981915 -1.976113 23 1 0 -2.882450 -3.461459 0.187532 24 1 0 -0.989019 -2.075428 0.943168 25 1 0 0.340694 0.814454 -1.095305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453912 0.000000 3 C 2.325938 1.353995 0.000000 4 C 2.397474 2.358614 1.540864 0.000000 5 C 1.540600 2.364054 2.395604 1.525977 0.000000 6 H 2.173792 2.838475 2.869212 2.151112 1.090638 7 H 2.190390 3.290514 3.338716 2.206047 1.089559 8 C 3.733712 3.575248 2.512793 1.513949 2.563158 9 O 4.170260 4.076492 3.203803 2.412577 2.945443 10 O 4.763550 4.487431 3.249380 2.368906 3.670133 11 H 5.558223 5.254481 4.006623 3.202906 4.391203 12 H 2.880722 2.915228 2.127654 1.093097 2.191529 13 O 3.465361 2.242809 1.194141 2.461198 3.549817 14 C 1.503115 2.430718 3.550102 3.733152 2.566943 15 C 2.522309 3.004326 3.962125 4.238642 3.150266 16 C 3.796069 4.325262 5.336891 5.604099 4.425898 17 C 4.294003 5.039645 6.190319 6.398129 5.097552 18 C 3.789161 4.722802 5.938736 6.079677 4.762986 19 C 2.505596 3.542706 4.734559 4.847793 3.609005 20 H 2.700466 3.779570 4.919670 4.963876 3.835497 21 H 4.651661 5.623232 6.858255 6.966422 5.643052 22 H 5.377262 6.094965 7.244790 7.457350 6.141369 23 H 4.663556 5.023398 5.914049 6.218014 5.133107 24 H 2.732058 2.832120 3.502481 3.851172 3.038268 25 H 1.093155 2.057919 2.858218 2.846718 2.178113 6 7 8 9 10 6 H 0.000000 7 H 1.770317 0.000000 8 C 2.630485 3.114372 0.000000 9 O 2.531412 3.530489 1.203131 0.000000 10 O 3.920933 4.039887 1.346859 2.247252 0.000000 11 H 4.450281 4.761518 1.880340 2.302044 0.970892 12 H 3.051953 2.462744 2.135972 3.239579 2.411344 13 O 3.907761 4.482485 2.954920 3.616840 3.362143 14 C 2.667453 3.058732 4.865023 5.002396 6.038707 15 C 2.745938 3.803287 5.033992 4.854260 6.322057 16 C 3.935873 4.927541 6.334922 6.031261 7.647738 17 C 4.801402 5.388710 7.304918 7.122166 8.582429 18 C 4.759399 4.896180 7.193925 7.227355 8.381132 19 C 3.836060 3.766721 6.079156 6.279396 7.191141 20 H 4.321731 3.812404 6.322543 6.700920 7.302608 21 H 5.721807 5.645815 8.137752 8.222029 9.284921 22 H 5.783017 6.394430 8.311674 8.055995 9.606747 23 H 4.472488 5.696171 6.749589 6.275728 8.081634 24 H 2.436720 3.883474 4.398766 4.086722 5.699751 25 H 3.055300 2.415397 4.321365 4.952252 5.151650 11 12 13 14 15 11 H 0.000000 12 H 3.366678 0.000000 13 O 3.992118 2.875375 0.000000 14 C 6.741282 4.343246 4.586993 0.000000 15 C 6.872226 5.082444 4.848534 1.395842 0.000000 16 C 8.150355 6.436890 6.176068 2.414597 1.388582 17 C 9.164832 7.086225 7.106167 2.793079 2.411379 18 C 9.072062 6.581814 6.933937 2.418182 2.782228 19 C 7.943462 5.262692 5.774574 1.392943 2.405882 20 H 8.128854 5.153520 5.965970 2.146832 3.388990 21 H 10.007337 7.368427 7.859883 3.397455 3.865568 22 H 10.156394 8.159729 8.130690 3.876505 3.392763 23 H 8.480328 7.139143 6.641692 3.394167 2.143378 24 H 6.155757 4.826628 4.254084 2.151625 1.083689 25 H 6.033446 2.922391 3.935984 2.131056 3.409813 16 17 18 19 20 16 C 0.000000 17 C 1.392801 0.000000 18 C 2.407262 1.389765 0.000000 19 C 2.776190 2.407994 1.391744 0.000000 20 H 3.861118 3.390703 2.149421 1.085109 0.000000 21 H 3.391018 2.148963 1.083375 2.148041 2.472785 22 H 2.151076 1.083431 2.148452 3.390926 4.286568 23 H 1.083412 2.150589 3.389852 3.859515 4.944344 24 H 2.144812 3.391913 3.865729 3.389237 4.285408 25 H 4.545609 4.765892 3.957270 2.567155 2.297702 21 22 23 24 25 21 H 0.000000 22 H 2.477532 0.000000 23 H 4.287572 2.478664 0.000000 24 H 4.949011 4.285496 2.465188 0.000000 25 H 4.624731 5.828015 5.506157 3.778217 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.361284 0.801199 0.531204 2 8 0 -0.294171 1.328799 -0.654492 3 6 0 -1.622531 1.066580 -0.653716 4 6 0 -1.971202 0.251960 0.606874 5 6 0 -0.610365 -0.273754 1.054482 6 1 0 -0.412393 -1.229907 0.568613 7 1 0 -0.519771 -0.406535 2.132119 8 6 0 -2.994870 -0.816552 0.286832 9 8 0 -2.738433 -1.898015 -0.173825 10 8 0 -4.246143 -0.407676 0.571723 11 1 0 -4.852096 -1.110468 0.286180 12 1 0 -2.404446 0.956094 1.321965 13 8 0 -2.363571 1.441234 -1.511893 14 6 0 1.738831 0.302427 0.195128 15 6 0 1.926149 -0.692005 -0.766325 16 6 0 3.194608 -1.203519 -1.006172 17 6 0 4.287577 -0.736493 -0.280087 18 6 0 4.108071 0.255206 0.676866 19 6 0 2.838702 0.778185 0.905218 20 1 0 2.702872 1.568969 1.635748 21 1 0 4.956391 0.633342 1.234602 22 1 0 5.276225 -1.137878 -0.467941 23 1 0 3.332173 -1.965691 -1.763768 24 1 0 1.082786 -1.047259 -1.346768 25 1 0 0.439284 1.625192 1.245304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4989889 0.3072212 0.2929960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.9322058873 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.15D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.934528 0.355858 -0.004468 0.001519 Ang= 41.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.340965050 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0038 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 0.000767259 -0.001888021 -0.000222158 2 8 0.000128032 0.000971536 0.001893606 3 6 -0.000535983 0.000580271 -0.000225336 4 6 -0.000142650 -0.000314939 -0.000175754 5 6 -0.000323839 0.000956287 -0.000342661 6 1 0.000571861 0.000346559 -0.000256228 7 1 0.000217647 -0.000036581 0.000203985 8 6 -0.000033599 0.000355494 0.000365809 9 8 -0.000036723 -0.000151473 -0.000315625 10 8 0.000138505 -0.000043186 0.000073439 11 1 -0.000027552 -0.000053625 -0.000085151 12 1 0.000008483 -0.000067683 -0.000049539 13 8 0.000138457 -0.000025287 0.000190929 14 6 0.001798869 -0.001155137 -0.002033576 15 6 -0.001975091 0.000616531 0.000565072 16 6 -0.000139256 0.000297353 0.000783369 17 6 0.000015762 0.000279030 -0.000379208 18 6 -0.001068619 0.000456578 0.000485681 19 6 -0.000194369 0.000075433 0.000134820 20 1 0.000270444 -0.000733781 -0.000358367 21 1 0.000115770 -0.000065871 -0.000093186 22 1 0.000157501 -0.000147217 -0.000061986 23 1 0.000053067 -0.000106488 -0.000097194 24 1 0.000274925 -0.000727286 -0.000361661 25 1 -0.000178900 0.000581505 0.000360918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033576 RMS 0.000630060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019980 RMS 0.000450711 Search for a local minimum. Step number 13 out of a maximum of 147 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 12 13 DE= 2.96D-04 DEPred=-2.13D-05 R=-1.39D+01 Trust test=-1.39D+01 RLast= 9.26D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00131 0.00236 0.00520 0.01069 0.01990 Eigenvalues --- 0.02045 0.02636 0.02800 0.02831 0.02837 Eigenvalues --- 0.02850 0.02861 0.02866 0.02870 0.02924 Eigenvalues --- 0.03614 0.04252 0.04689 0.04711 0.05262 Eigenvalues --- 0.05519 0.05819 0.06750 0.07057 0.08548 Eigenvalues --- 0.08800 0.13078 0.15935 0.15962 0.15995 Eigenvalues --- 0.15999 0.16000 0.16246 0.17560 0.20144 Eigenvalues --- 0.21972 0.22001 0.22373 0.23351 0.24257 Eigenvalues --- 0.24840 0.25954 0.27298 0.27800 0.28159 Eigenvalues --- 0.29555 0.30570 0.31280 0.31641 0.31970 Eigenvalues --- 0.32059 0.32160 0.33285 0.33295 0.33345 Eigenvalues --- 0.33358 0.33450 0.38805 0.49553 0.50387 Eigenvalues --- 0.50713 0.50882 0.51927 0.54469 0.56654 Eigenvalues --- 0.56664 0.58276 0.99570 1.00186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.11461919D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39243 0.45102 0.15655 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12090936 RMS(Int)= 0.01336458 Iteration 2 RMS(Cart)= 0.03764565 RMS(Int)= 0.00039269 Iteration 3 RMS(Cart)= 0.00067795 RMS(Int)= 0.00001491 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74749 0.00202 -0.00439 0.00351 -0.00087 2.74663 R2 2.91131 -0.00039 0.00085 -0.00187 -0.00102 2.91029 R3 2.84048 0.00157 0.00289 0.00167 0.00456 2.84503 R4 2.06576 0.00019 0.00101 0.00046 0.00147 2.06724 R5 2.55868 -0.00041 0.00006 0.00015 0.00020 2.55888 R6 2.91181 0.00028 0.00020 -0.00061 -0.00041 2.91140 R7 2.25660 0.00018 -0.00020 -0.00003 -0.00023 2.25637 R8 2.88368 -0.00011 0.00094 -0.00128 -0.00033 2.88334 R9 2.86095 -0.00001 0.00060 -0.00023 0.00037 2.86132 R10 2.06565 -0.00003 -0.00018 0.00056 0.00038 2.06603 R11 2.06101 -0.00052 -0.00027 -0.00014 -0.00040 2.06060 R12 2.05897 -0.00007 -0.00030 0.00008 -0.00022 2.05875 R13 2.27359 0.00006 -0.00027 0.00022 -0.00005 2.27354 R14 2.54519 0.00004 0.00123 -0.00167 -0.00044 2.54475 R15 1.83472 -0.00004 -0.00001 -0.00006 -0.00006 1.83465 R16 2.63776 0.00098 -0.00253 0.00161 -0.00091 2.63685 R17 2.63228 0.00041 0.00306 -0.00096 0.00211 2.63439 R18 2.62404 -0.00017 0.00288 -0.00098 0.00189 2.62593 R19 2.04787 -0.00006 -0.00085 -0.00043 -0.00128 2.04659 R20 2.63201 0.00012 -0.00210 0.00045 -0.00166 2.63035 R21 2.04735 0.00001 0.00005 0.00002 0.00007 2.04743 R22 2.62628 -0.00037 0.00203 -0.00111 0.00091 2.62718 R23 2.04739 -0.00002 -0.00013 0.00008 -0.00005 2.04734 R24 2.63001 0.00023 -0.00176 0.00047 -0.00128 2.62873 R25 2.04728 0.00001 0.00008 -0.00000 0.00008 2.04736 R26 2.05056 -0.00029 -0.00020 -0.00002 -0.00022 2.05034 A1 1.81921 -0.00020 0.00146 0.00018 0.00163 1.82084 A2 1.92969 -0.00050 0.00222 -0.00058 0.00161 1.93130 A3 1.86646 -0.00013 -0.00168 -0.00400 -0.00568 1.86078 A4 2.00691 0.00186 -0.00081 0.00629 0.00547 2.01238 A5 1.92737 -0.00055 -0.00044 -0.00162 -0.00205 1.92532 A6 1.90793 -0.00059 -0.00072 -0.00096 -0.00167 1.90626 A7 1.95147 -0.00007 0.00078 -0.00072 0.00007 1.95154 A8 1.90165 -0.00009 -0.00050 -0.00028 -0.00077 1.90089 A9 2.15034 0.00021 -0.00039 -0.00010 -0.00049 2.14985 A10 2.23113 -0.00012 0.00090 0.00035 0.00125 2.23238 A11 1.79293 0.00035 0.00074 0.00073 0.00147 1.79440 A12 1.93177 0.00003 0.00203 0.00135 0.00337 1.93515 A13 1.85910 -0.00014 -0.00004 -0.00152 -0.00156 1.85754 A14 2.00627 -0.00037 -0.00145 0.00100 -0.00046 2.00582 A15 1.96436 0.00000 -0.00058 -0.00019 -0.00078 1.96358 A16 1.90174 0.00014 -0.00044 -0.00136 -0.00179 1.89995 A17 1.79510 0.00017 -0.00105 0.00043 -0.00062 1.79448 A18 1.92401 0.00023 -0.00128 0.00265 0.00137 1.92538 A19 1.94823 0.00005 0.00247 0.00049 0.00296 1.95119 A20 1.91052 -0.00027 0.00022 -0.00006 0.00017 1.91069 A21 1.98914 -0.00010 -0.00173 -0.00155 -0.00328 1.98586 A22 1.89514 -0.00007 0.00120 -0.00168 -0.00049 1.89465 A23 2.17880 -0.00042 -0.00057 0.00025 -0.00030 2.17849 A24 1.94894 0.00041 0.00097 -0.00098 0.00001 1.94895 A25 2.15541 0.00001 -0.00042 0.00071 0.00031 2.15572 A26 1.87326 -0.00012 -0.00061 0.00053 -0.00007 1.87318 A27 2.10993 0.00106 0.00647 0.00092 0.00730 2.11723 A28 2.09016 -0.00007 -0.00591 0.00130 -0.00470 2.08546 A29 2.08116 -0.00094 0.00010 -0.00130 -0.00125 2.07992 A30 2.09902 0.00041 -0.00075 0.00079 0.00006 2.09908 A31 2.09214 0.00014 -0.00093 0.00028 -0.00067 2.09147 A32 2.09167 -0.00055 0.00182 -0.00099 0.00081 2.09247 A33 2.09818 0.00003 0.00124 -0.00014 0.00110 2.09929 A34 2.08969 0.00004 -0.00154 0.00050 -0.00105 2.08864 A35 2.09531 -0.00007 0.00031 -0.00036 -0.00005 2.09525 A36 2.09079 -0.00001 -0.00092 -0.00025 -0.00117 2.08962 A37 2.09608 -0.00004 0.00084 -0.00006 0.00078 2.09686 A38 2.09626 0.00005 0.00009 0.00033 0.00042 2.09668 A39 2.09315 0.00005 0.00040 0.00030 0.00070 2.09385 A40 2.09718 0.00002 -0.00014 0.00026 0.00012 2.09730 A41 2.09273 -0.00006 -0.00022 -0.00052 -0.00074 2.09199 A42 2.10387 0.00046 -0.00002 0.00064 0.00064 2.10451 A43 2.08664 -0.00002 0.00207 0.00037 0.00242 2.08906 A44 2.09264 -0.00044 -0.00204 -0.00099 -0.00304 2.08960 D1 0.34977 -0.00047 0.00089 -0.00338 -0.00250 0.34727 D2 2.51568 0.00137 0.00208 0.00399 0.00606 2.52174 D3 -1.69196 0.00031 0.00143 0.00012 0.00155 -1.69041 D4 -0.51820 0.00042 0.00162 0.00144 0.00305 -0.51514 D5 1.51757 0.00030 0.00076 0.00276 0.00352 1.52109 D6 -2.65786 0.00040 0.00305 0.00277 0.00582 -2.65205 D7 -2.63349 0.00010 -0.00170 -0.00160 -0.00331 -2.63680 D8 -0.59773 -0.00002 -0.00256 -0.00028 -0.00284 -0.60057 D9 1.51002 0.00009 -0.00027 -0.00027 -0.00055 1.50947 D10 1.48083 -0.00009 0.00024 -0.00382 -0.00358 1.47725 D11 -2.76659 -0.00021 -0.00062 -0.00250 -0.00312 -2.76970 D12 -0.65884 -0.00010 0.00167 -0.00249 -0.00082 -0.65966 D13 -1.01633 0.00036 0.23830 0.03023 0.26854 -0.74778 D14 2.19254 -0.00049 0.22417 0.01422 0.23837 2.43092 D15 1.03759 0.00099 0.24125 0.03425 0.27552 1.31311 D16 -2.03672 0.00013 0.22712 0.01823 0.24535 -1.79137 D17 -3.06653 0.00117 0.23948 0.03604 0.27553 -2.79100 D18 0.14234 0.00031 0.22536 0.02002 0.24536 0.38770 D19 -0.02819 0.00037 -0.00260 0.00386 0.00125 -0.02694 D20 3.10247 0.00031 -0.00018 0.00093 0.00075 3.10322 D21 -0.30633 -0.00010 0.00331 -0.00265 0.00066 -0.30567 D22 -2.45654 0.00010 0.00353 -0.00497 -0.00143 -2.45797 D23 1.76176 0.00000 0.00298 -0.00317 -0.00019 1.76157 D24 2.84685 -0.00005 0.00075 0.00046 0.00121 2.84806 D25 0.69664 0.00016 0.00097 -0.00186 -0.00089 0.69576 D26 -1.36824 0.00006 0.00042 -0.00006 0.00036 -1.36788 D27 0.49137 0.00001 -0.00332 0.00100 -0.00231 0.48906 D28 -1.55398 -0.00023 -0.00140 -0.00223 -0.00363 -1.55762 D29 2.60330 0.00013 -0.00192 0.00106 -0.00086 2.60243 D30 2.59090 0.00008 -0.00111 0.00367 0.00257 2.59347 D31 0.54555 -0.00015 0.00081 0.00044 0.00125 0.54680 D32 -1.58035 0.00021 0.00029 0.00373 0.00402 -1.57634 D33 -1.50123 -0.00003 -0.00343 0.00246 -0.00097 -1.50220 D34 2.73661 -0.00026 -0.00151 -0.00078 -0.00230 2.73431 D35 0.61070 0.00009 -0.00204 0.00251 0.00047 0.61118 D36 1.45594 0.00027 0.01062 0.01570 0.02632 1.48226 D37 -1.67725 0.00005 0.00556 0.01824 0.02381 -1.65344 D38 -0.56531 0.00003 0.00919 0.01318 0.02237 -0.54294 D39 2.58468 -0.00019 0.00414 0.01573 0.01986 2.60454 D40 -2.78850 0.00020 0.01149 0.01381 0.02530 -2.76320 D41 0.36150 -0.00002 0.00643 0.01636 0.02279 0.38429 D42 3.07318 0.00017 0.00631 -0.00329 0.00302 3.07621 D43 -0.06013 -0.00004 0.00133 -0.00078 0.00055 -0.05958 D44 -3.06986 -0.00091 -0.01265 -0.01592 -0.02858 -3.09844 D45 0.10075 -0.00108 -0.01905 -0.01894 -0.03800 0.06275 D46 0.00479 -0.00003 0.00125 0.00012 0.00136 0.00616 D47 -3.10778 -0.00019 -0.00515 -0.00291 -0.00806 -3.11584 D48 3.05734 0.00107 0.01573 0.01730 0.03298 3.09033 D49 -0.09334 0.00108 0.01639 0.01884 0.03520 -0.05814 D50 -0.01809 0.00015 0.00166 0.00146 0.00313 -0.01496 D51 3.11441 0.00016 0.00233 0.00301 0.00535 3.11976 D52 0.01037 -0.00004 -0.00293 -0.00137 -0.00430 0.00607 D53 -3.12724 -0.00016 -0.00361 -0.00212 -0.00573 -3.13297 D54 3.12295 0.00013 0.00344 0.00167 0.00510 3.12805 D55 -0.01466 0.00001 0.00276 0.00092 0.00368 -0.01098 D56 -0.01234 -0.00001 0.00169 0.00105 0.00274 -0.00960 D57 3.14022 -0.00013 0.00079 -0.00102 -0.00023 3.13999 D58 3.12526 0.00011 0.00237 0.00180 0.00417 3.12943 D59 -0.00537 -0.00001 0.00147 -0.00026 0.00120 -0.00417 D60 -0.00089 0.00013 0.00120 0.00053 0.00173 0.00085 D61 -3.12557 -0.00014 -0.00222 -0.00228 -0.00450 -3.13007 D62 3.12974 0.00026 0.00211 0.00259 0.00470 3.13444 D63 0.00505 -0.00001 -0.00131 -0.00022 -0.00154 0.00352 D64 0.01620 -0.00020 -0.00290 -0.00178 -0.00468 0.01151 D65 -3.11627 -0.00021 -0.00359 -0.00334 -0.00693 -3.12320 D66 3.14093 0.00007 0.00052 0.00103 0.00154 -3.14072 D67 0.00846 0.00006 -0.00017 -0.00053 -0.00071 0.00775 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.468126 0.001800 NO RMS Displacement 0.157025 0.001200 NO Predicted change in Energy=-4.608418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160507 -0.002538 -0.319543 2 8 0 -0.008342 0.450721 1.051065 3 6 0 1.167114 0.470283 1.723013 4 6 0 2.283178 -0.040520 0.791843 5 6 0 1.504757 -0.753990 -0.309558 6 1 0 1.353292 -1.797133 -0.030390 7 1 0 1.992730 -0.722990 -1.283113 8 6 0 3.261114 -0.913178 1.549960 9 8 0 3.117011 -2.090249 1.752939 10 8 0 4.323441 -0.208450 1.983808 11 1 0 4.875232 -0.810779 2.508489 12 1 0 2.809855 0.844873 0.425793 13 8 0 1.268197 0.845584 2.851999 14 6 0 -1.027689 -0.815261 -0.760322 15 6 0 -1.606586 -1.767516 0.079390 16 6 0 -2.670413 -2.541561 -0.367902 17 6 0 -3.162701 -2.378518 -1.659613 18 6 0 -2.593016 -1.428480 -2.499655 19 6 0 -1.534857 -0.646660 -2.047860 20 1 0 -1.104459 0.105377 -2.700859 21 1 0 -2.977533 -1.288189 -3.502778 22 1 0 -3.991260 -2.984256 -2.006517 23 1 0 -3.117816 -3.272523 0.294965 24 1 0 -1.236740 -1.890814 1.089798 25 1 0 0.232279 0.895894 -0.939512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453452 0.000000 3 C 2.325694 1.354103 0.000000 4 C 2.396322 2.357876 1.540647 0.000000 5 C 1.540061 2.364761 2.396704 1.525800 0.000000 6 H 2.174147 2.841908 2.872326 2.150918 1.090423 7 H 2.191931 3.290939 3.338014 2.203536 1.089444 8 C 3.733373 3.577494 2.515700 1.514144 2.562800 9 O 4.170688 4.088642 3.218589 2.412545 2.939192 10 O 4.762126 4.479828 3.238995 2.368892 3.674524 11 H 5.556946 5.250215 4.001028 3.202954 4.393713 12 H 2.879701 2.913513 2.126427 1.093298 2.190979 13 O 3.464819 2.242505 1.194018 2.461627 3.551062 14 C 1.505527 2.433701 3.554819 3.737818 2.572980 15 C 2.529212 2.901571 3.924622 4.315133 3.295295 16 C 3.803036 4.248982 5.307518 5.669064 4.542120 17 C 4.299392 5.030144 6.189113 6.413539 5.123173 18 C 3.790525 4.776981 5.964462 6.044640 4.695019 19 C 2.505241 3.624615 4.771551 4.796740 3.503208 20 H 2.698601 3.923986 4.986365 4.867889 3.642092 21 H 4.651148 5.707661 6.897769 6.904747 5.529280 22 H 5.382721 6.083709 7.242380 7.474288 6.169275 23 H 4.670955 4.909487 5.865880 6.313753 5.298739 24 H 2.739366 2.644475 3.428448 3.987755 3.281215 25 H 1.093935 2.053892 2.853787 2.842649 2.176732 6 7 8 9 10 6 H 0.000000 7 H 1.769740 0.000000 8 C 2.630337 3.109868 0.000000 9 O 2.525250 3.514402 1.203105 0.000000 10 O 3.924627 4.045954 1.346626 2.247207 0.000000 11 H 4.452287 4.763693 1.880063 2.302007 0.970857 12 H 3.051209 2.458912 2.134978 3.235831 2.414092 13 O 3.911439 4.481576 2.959775 3.639390 3.346529 14 C 2.676928 3.066718 4.872456 5.012047 6.044258 15 C 2.962061 3.987798 5.156257 5.021683 6.420492 16 C 4.105884 5.088194 6.443047 6.180286 7.738730 17 C 4.835966 5.427798 7.328983 7.152860 8.603838 18 C 4.669745 4.796536 7.136930 7.150308 8.332304 19 C 3.706100 3.610337 6.001391 6.178180 7.125029 20 H 4.097741 3.505535 6.177795 6.517507 7.176816 21 H 5.574275 5.472648 8.036885 8.087604 9.196341 22 H 5.820530 6.437762 8.338755 8.090753 9.631306 23 H 4.719474 5.925211 6.916088 6.511262 8.222715 24 H 2.823449 4.174206 4.625821 4.408479 5.877518 25 H 3.055416 2.416203 4.317877 4.948538 5.148105 11 12 13 14 15 11 H 0.000000 12 H 3.368173 0.000000 13 O 3.983998 2.874575 0.000000 14 C 6.747564 4.346223 4.591117 0.000000 15 C 6.987835 5.142910 4.772843 1.395360 0.000000 16 C 8.258692 6.490857 6.111723 2.415088 1.389584 17 C 9.189083 7.100042 7.098051 2.794776 2.412250 18 C 9.013201 6.551137 6.980009 2.419001 2.781989 19 C 7.866161 5.217294 5.838880 1.394059 2.405547 20 H 7.983317 5.064056 6.083718 2.149221 3.389638 21 H 9.900968 7.312830 7.934885 3.398031 3.865382 22 H 10.184496 8.175178 8.120021 3.878182 3.393838 23 H 8.651513 7.218542 6.537150 3.394171 2.143673 24 H 6.366739 4.929484 4.107059 2.150223 1.083010 25 H 6.029797 2.917286 3.930803 2.132529 3.393131 16 17 18 19 20 16 C 0.000000 17 C 1.391922 0.000000 18 C 2.406099 1.390246 0.000000 19 C 2.775319 2.408307 1.391065 0.000000 20 H 3.860205 3.389733 2.146859 1.084993 0.000000 21 H 3.390090 2.149503 1.083416 2.147012 2.468503 22 H 2.150738 1.083407 2.149119 3.391162 4.285040 23 H 1.083452 2.149799 3.389073 3.858723 4.943559 24 H 2.145642 3.392114 3.864894 3.388464 4.286182 25 H 4.535246 4.771395 3.977317 2.594355 2.348218 21 22 23 24 25 21 H 0.000000 22 H 2.478525 0.000000 23 H 4.287204 2.478472 0.000000 24 H 4.948259 4.286042 2.465629 0.000000 25 H 4.652252 5.833725 5.488422 3.747246 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.353948 0.605033 0.737804 2 8 0 -0.297270 1.445062 -0.253552 3 6 0 -1.625578 1.193860 -0.331594 4 6 0 -1.977604 0.058842 0.648919 5 6 0 -0.618769 -0.572034 0.938108 6 1 0 -0.419306 -1.356540 0.207501 7 1 0 -0.536425 -0.999355 1.936860 8 6 0 -3.000744 -0.879011 0.043734 9 8 0 -2.740951 -1.805260 -0.678786 10 8 0 -4.254587 -0.548065 0.406714 11 1 0 -4.858603 -1.147572 -0.060533 12 1 0 -2.413594 0.536056 1.530667 13 8 0 -2.362979 1.795050 -1.053043 14 6 0 1.738736 0.225474 0.285135 15 6 0 1.990679 -0.160771 -1.031819 16 6 0 3.266934 -0.555913 -1.413892 17 6 0 4.302921 -0.576632 -0.484511 18 6 0 4.059297 -0.188885 0.828152 19 6 0 2.783876 0.216525 1.207633 20 1 0 2.602096 0.534654 2.228886 21 1 0 4.862856 -0.192072 1.554839 22 1 0 5.296774 -0.886519 -0.784508 23 1 0 3.453537 -0.846218 -2.440912 24 1 0 1.192153 -0.134963 -1.762984 25 1 0 0.424639 1.199306 1.653520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4927550 0.3036177 0.2947398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.2484530498 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.27D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.984542 -0.175124 0.002813 -0.001269 Ang= -20.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.341330950 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0038 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 0.000189854 -0.000297211 -0.000660978 2 8 -0.000062272 -0.000046789 0.000675390 3 6 -0.000254265 0.000177228 -0.000252857 4 6 0.000085965 -0.000047916 -0.000077151 5 6 -0.000158910 0.000143476 0.000089006 6 1 -0.000039592 -0.000083131 -0.000000982 7 1 -0.000032823 -0.000024307 -0.000013970 8 6 -0.000151923 0.000036101 0.000271335 9 8 0.000009711 0.000005149 -0.000161094 10 8 0.000190489 0.000058063 0.000046647 11 1 -0.000024612 -0.000036450 -0.000039694 12 1 -0.000029133 -0.000048490 -0.000024943 13 8 0.000039888 -0.000020330 0.000154248 14 6 0.000150537 0.000352741 -0.000317871 15 6 -0.000170463 -0.000132247 0.000054919 16 6 0.000248113 0.000099258 0.000312472 17 6 -0.000011012 0.000172446 -0.000352282 18 6 -0.000257268 -0.000280065 -0.000008278 19 6 0.000143712 0.000160584 0.000289145 20 1 0.000031801 -0.000107182 -0.000049681 21 1 0.000023106 0.000026268 -0.000004130 22 1 -0.000011269 0.000027418 0.000034211 23 1 0.000014938 0.000006718 -0.000010872 24 1 0.000145539 -0.000076544 0.000058657 25 1 -0.000070109 -0.000064789 -0.000011245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675390 RMS 0.000179484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525494 RMS 0.000101597 Search for a local minimum. Step number 14 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.66D-04 DEPred=-4.61D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-01 DXNew= 1.6971D+00 1.9207D+00 Trust test= 7.94D-01 RLast= 6.40D-01 DXMaxT set to 1.70D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00136 0.00234 0.00520 0.01070 0.01854 Eigenvalues --- 0.02028 0.02431 0.02721 0.02829 0.02834 Eigenvalues --- 0.02850 0.02861 0.02866 0.02869 0.02897 Eigenvalues --- 0.03618 0.04261 0.04671 0.04746 0.05502 Eigenvalues --- 0.05561 0.05868 0.06768 0.07106 0.08609 Eigenvalues --- 0.08755 0.13103 0.15585 0.15948 0.15989 Eigenvalues --- 0.16000 0.16003 0.16037 0.17618 0.20160 Eigenvalues --- 0.21976 0.22007 0.22405 0.23283 0.24593 Eigenvalues --- 0.24844 0.25975 0.27369 0.27604 0.28318 Eigenvalues --- 0.29569 0.30772 0.31597 0.31781 0.31973 Eigenvalues --- 0.32142 0.32344 0.33285 0.33295 0.33353 Eigenvalues --- 0.33438 0.33544 0.37421 0.49772 0.50454 Eigenvalues --- 0.50654 0.50919 0.52177 0.54225 0.56651 Eigenvalues --- 0.56688 0.58404 0.99586 1.00192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.57760583D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57436 0.01541 -0.63636 -0.09056 -0.23381 RFO-DIIS coefs: 0.45680 0.11098 -0.20130 0.16154 -0.15706 Iteration 1 RMS(Cart)= 0.00801107 RMS(Int)= 0.00002793 Iteration 2 RMS(Cart)= 0.00004098 RMS(Int)= 0.00001883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74663 0.00053 0.00321 0.00025 0.00345 2.75008 R2 2.91029 -0.00023 -0.00158 -0.00017 -0.00176 2.90853 R3 2.84503 -0.00038 -0.00012 -0.00047 -0.00059 2.84444 R4 2.06724 -0.00005 0.00023 -0.00027 -0.00004 2.06720 R5 2.55888 -0.00019 -0.00016 -0.00044 -0.00060 2.55828 R6 2.91140 0.00012 -0.00016 0.00018 0.00003 2.91143 R7 2.25637 0.00014 -0.00002 0.00029 0.00027 2.25664 R8 2.88334 0.00006 -0.00110 0.00082 -0.00027 2.88308 R9 2.86132 0.00004 -0.00074 0.00102 0.00028 2.86160 R10 2.06603 -0.00005 0.00008 -0.00011 -0.00003 2.06600 R11 2.06060 0.00008 0.00008 0.00008 0.00016 2.06077 R12 2.05875 -0.00000 -0.00015 0.00021 0.00006 2.05881 R13 2.27354 -0.00003 -0.00030 0.00036 0.00006 2.27360 R14 2.54475 0.00014 -0.00130 0.00093 -0.00037 2.54438 R15 1.83465 -0.00001 -0.00003 0.00001 -0.00001 1.83464 R16 2.63685 0.00007 0.00135 -0.00052 0.00083 2.63768 R17 2.63439 -0.00016 -0.00121 0.00055 -0.00066 2.63373 R18 2.62593 -0.00023 -0.00113 0.00027 -0.00086 2.62508 R19 2.04659 0.00011 -0.00025 0.00045 0.00020 2.04679 R20 2.63035 0.00028 0.00057 0.00022 0.00079 2.63114 R21 2.04743 -0.00002 -0.00011 0.00006 -0.00005 2.04737 R22 2.62718 -0.00017 -0.00107 0.00024 -0.00084 2.62635 R23 2.04734 -0.00002 -0.00002 -0.00001 -0.00004 2.04731 R24 2.62873 0.00020 0.00045 0.00020 0.00065 2.62938 R25 2.04736 -0.00000 -0.00014 0.00015 0.00001 2.04737 R26 2.05034 -0.00003 0.00007 -0.00020 -0.00013 2.05021 A1 1.82084 -0.00000 0.00066 -0.00142 -0.00077 1.82007 A2 1.93130 -0.00015 -0.00227 0.00008 -0.00218 1.92912 A3 1.86078 0.00005 -0.00270 0.00179 -0.00091 1.85987 A4 2.01238 0.00007 0.00429 -0.00130 0.00300 2.01538 A5 1.92532 0.00006 -0.00031 0.00129 0.00097 1.92629 A6 1.90626 -0.00003 -0.00021 -0.00023 -0.00044 1.90582 A7 1.95154 -0.00009 -0.00153 0.00110 -0.00045 1.95109 A8 1.90089 0.00003 0.00047 -0.00033 0.00011 1.90100 A9 2.14985 0.00003 -0.00029 0.00086 0.00053 2.15038 A10 2.23238 -0.00006 -0.00006 -0.00052 -0.00062 2.23176 A11 1.79440 0.00003 0.00076 -0.00049 0.00024 1.79464 A12 1.93515 -0.00002 0.00005 -0.00108 -0.00104 1.93410 A13 1.85754 0.00002 -0.00068 0.00052 -0.00015 1.85740 A14 2.00582 -0.00004 0.00057 -0.00053 -0.00006 2.00576 A15 1.96358 -0.00001 0.00033 0.00001 0.00032 1.96390 A16 1.89995 0.00003 -0.00085 0.00147 0.00060 1.90055 A17 1.79448 0.00001 0.00006 0.00069 0.00076 1.79525 A18 1.92538 -0.00000 0.00121 -0.00029 0.00092 1.92629 A19 1.95119 -0.00004 0.00036 -0.00058 -0.00023 1.95096 A20 1.91069 -0.00002 0.00021 -0.00034 -0.00014 1.91055 A21 1.98586 0.00005 -0.00029 -0.00004 -0.00034 1.98552 A22 1.89465 -0.00001 -0.00137 0.00053 -0.00085 1.89380 A23 2.17849 -0.00018 -0.00110 0.00093 -0.00021 2.17828 A24 1.94895 0.00020 -0.00002 0.00033 0.00027 1.94922 A25 2.15572 -0.00002 0.00124 -0.00125 -0.00005 2.15567 A26 1.87318 -0.00009 -0.00034 -0.00004 -0.00038 1.87281 A27 2.11723 -0.00040 -0.00044 -0.00043 -0.00088 2.11634 A28 2.08546 0.00032 0.00130 0.00019 0.00148 2.08694 A29 2.07992 0.00009 -0.00058 0.00024 -0.00034 2.07957 A30 2.09908 -0.00004 0.00044 -0.00033 0.00012 2.09920 A31 2.09147 -0.00002 0.00016 -0.00017 -0.00001 2.09146 A32 2.09247 0.00005 -0.00060 0.00051 -0.00008 2.09240 A33 2.09929 0.00000 -0.00024 0.00029 0.00006 2.09934 A34 2.08864 -0.00001 0.00048 -0.00034 0.00014 2.08878 A35 2.09525 0.00000 -0.00024 0.00005 -0.00019 2.09506 A36 2.08962 0.00001 -0.00006 0.00005 -0.00002 2.08960 A37 2.09686 -0.00003 -0.00016 -0.00007 -0.00023 2.09663 A38 2.09668 0.00001 0.00023 0.00002 0.00026 2.09694 A39 2.09385 -0.00004 0.00026 -0.00038 -0.00012 2.09373 A40 2.09730 0.00006 0.00032 0.00021 0.00053 2.09783 A41 2.09199 -0.00001 -0.00056 0.00016 -0.00040 2.09158 A42 2.10451 -0.00003 0.00019 0.00014 0.00033 2.10484 A43 2.08906 0.00006 0.00036 0.00015 0.00051 2.08956 A44 2.08960 -0.00003 -0.00054 -0.00028 -0.00083 2.08877 D1 0.34727 0.00007 -0.00035 0.00195 0.00160 0.34887 D2 2.52174 0.00006 0.00398 -0.00047 0.00350 2.52524 D3 -1.69041 -0.00002 0.00089 0.00036 0.00125 -1.68916 D4 -0.51514 -0.00004 0.00046 -0.00102 -0.00055 -0.51569 D5 1.52109 -0.00005 0.00127 -0.00118 0.00010 1.52118 D6 -2.65205 -0.00008 0.00059 -0.00110 -0.00050 -2.65255 D7 -2.63680 0.00011 0.00031 0.00065 0.00096 -2.63584 D8 -0.60057 0.00010 0.00111 0.00049 0.00161 -0.59897 D9 1.50947 0.00006 0.00044 0.00057 0.00101 1.51048 D10 1.47725 0.00005 -0.00246 0.00089 -0.00157 1.47568 D11 -2.76970 0.00003 -0.00165 0.00073 -0.00092 -2.77063 D12 -0.65966 -0.00000 -0.00233 0.00081 -0.00152 -0.66118 D13 -0.74778 -0.00001 0.00226 0.00150 0.00377 -0.74402 D14 2.43092 -0.00003 -0.00708 0.00146 -0.00562 2.42530 D15 1.31311 -0.00008 0.00436 -0.00116 0.00320 1.31631 D16 -1.79137 -0.00009 -0.00498 -0.00120 -0.00619 -1.79757 D17 -2.79100 0.00003 0.00699 -0.00060 0.00641 -2.78460 D18 0.38770 0.00001 -0.00234 -0.00063 -0.00298 0.38472 D19 -0.02694 -0.00005 0.00007 -0.00206 -0.00200 -0.02894 D20 3.10322 0.00003 0.00131 -0.00142 -0.00013 3.10308 D21 -0.30567 0.00004 0.00036 0.00130 0.00167 -0.30400 D22 -2.45797 0.00008 -0.00063 0.00279 0.00214 -2.45583 D23 1.76157 0.00004 0.00078 0.00131 0.00207 1.76364 D24 2.84806 -0.00004 -0.00095 0.00062 -0.00032 2.84774 D25 0.69576 -0.00000 -0.00193 0.00211 0.00015 0.69591 D26 -1.36788 -0.00004 -0.00053 0.00062 0.00008 -1.36780 D27 0.48906 0.00004 -0.00038 0.00021 -0.00017 0.48889 D28 -1.55762 0.00004 -0.00189 0.00034 -0.00155 -1.55917 D29 2.60243 0.00003 -0.00007 -0.00007 -0.00012 2.60231 D30 2.59347 0.00001 0.00043 -0.00173 -0.00132 2.59215 D31 0.54680 0.00001 -0.00108 -0.00161 -0.00270 0.54409 D32 -1.57634 -0.00000 0.00075 -0.00201 -0.00127 -1.57761 D33 -1.50220 0.00001 -0.00014 -0.00012 -0.00026 -1.50246 D34 2.73431 0.00001 -0.00165 -0.00000 -0.00165 2.73266 D35 0.61118 -0.00000 0.00018 -0.00040 -0.00022 0.61096 D36 1.48226 0.00007 0.00497 -0.00009 0.00491 1.48717 D37 -1.65344 -0.00005 0.00451 -0.00039 0.00416 -1.64928 D38 -0.54294 0.00007 0.00374 0.00165 0.00538 -0.53756 D39 2.60454 -0.00005 0.00329 0.00134 0.00462 2.60917 D40 -2.76320 0.00009 0.00371 0.00080 0.00449 -2.75871 D41 0.38429 -0.00003 0.00326 0.00050 0.00374 0.38802 D42 3.07621 0.00008 0.00073 -0.00151 -0.00078 3.07543 D43 -0.05958 -0.00003 0.00029 -0.00182 -0.00153 -0.06111 D44 -3.09844 -0.00007 -0.01031 -0.00107 -0.01131 -3.10975 D45 0.06275 -0.00009 -0.01211 -0.00178 -0.01383 0.04891 D46 0.00616 -0.00005 -0.00088 -0.00103 -0.00192 0.00424 D47 -3.11584 -0.00007 -0.00267 -0.00175 -0.00445 -3.12028 D48 3.09033 0.00005 0.01081 0.00074 0.01162 3.10194 D49 -0.05814 0.00007 0.01205 0.00123 0.01333 -0.04481 D50 -0.01496 0.00004 0.00172 0.00072 0.00244 -0.01252 D51 3.11976 0.00007 0.00296 0.00121 0.00415 3.12391 D52 0.00607 0.00001 -0.00062 0.00039 -0.00022 0.00585 D53 -3.13297 0.00001 -0.00086 0.00014 -0.00072 -3.13368 D54 3.12805 0.00003 0.00119 0.00109 0.00231 3.13036 D55 -0.01098 0.00003 0.00095 0.00085 0.00181 -0.00917 D56 -0.00960 0.00003 0.00129 0.00058 0.00186 -0.00774 D57 3.13999 0.00002 -0.00034 0.00061 0.00026 3.14026 D58 3.12943 0.00003 0.00154 0.00082 0.00236 3.13179 D59 -0.00417 0.00002 -0.00009 0.00085 0.00076 -0.00340 D60 0.00085 -0.00004 -0.00045 -0.00089 -0.00135 -0.00050 D61 -3.13007 -0.00003 -0.00179 -0.00050 -0.00228 -3.13235 D62 3.13444 -0.00002 0.00118 -0.00092 0.00025 3.13469 D63 0.00352 -0.00001 -0.00016 -0.00053 -0.00068 0.00284 D64 0.01151 -0.00000 -0.00105 0.00023 -0.00081 0.01070 D65 -3.12320 -0.00002 -0.00229 -0.00025 -0.00253 -3.12573 D66 -3.14072 -0.00001 0.00028 -0.00016 0.00012 -3.14059 D67 0.00775 -0.00003 -0.00096 -0.00065 -0.00159 0.00616 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.028488 0.001800 NO RMS Displacement 0.008006 0.001200 NO Predicted change in Energy=-7.982334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164271 -0.008769 -0.323944 2 8 0 -0.009248 0.442381 1.048715 3 6 0 1.165133 0.467353 1.721725 4 6 0 2.284525 -0.038915 0.792049 5 6 0 1.510794 -0.754177 -0.311301 6 1 0 1.363915 -1.798514 -0.033813 7 1 0 2.000738 -0.720378 -1.283807 8 6 0 3.263028 -0.909252 1.552398 9 8 0 3.123904 -2.087855 1.750080 10 8 0 4.319594 -0.201073 1.994014 11 1 0 4.870931 -0.802638 2.520034 12 1 0 2.808964 0.848614 0.428011 13 8 0 1.263714 0.841736 2.851388 14 6 0 -1.022162 -0.822767 -0.766045 15 6 0 -1.602369 -1.773364 0.075372 16 6 0 -2.673047 -2.539871 -0.367120 17 6 0 -3.172007 -2.371309 -1.656007 18 6 0 -2.600265 -1.424895 -2.498006 19 6 0 -1.534177 -0.650621 -2.050817 20 1 0 -1.100944 0.097061 -2.706819 21 1 0 -2.987987 -1.281396 -3.499447 22 1 0 -4.006335 -2.971335 -1.998926 23 1 0 -3.120779 -3.269801 0.296615 24 1 0 -1.226078 -1.902478 1.082783 25 1 0 0.233180 0.891391 -0.941691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455278 0.000000 3 C 2.326623 1.353786 0.000000 4 C 2.396210 2.357736 1.540664 0.000000 5 C 1.539129 2.364724 2.396833 1.525660 0.000000 6 H 2.174053 2.842367 2.873252 2.150757 1.090510 7 H 2.190966 3.291308 3.337987 2.203203 1.089475 8 C 3.732803 3.576087 2.514931 1.514293 2.562761 9 O 4.169364 4.087866 3.219732 2.412578 2.937705 10 O 4.761997 4.477331 3.235978 2.369076 3.675562 11 H 5.556175 5.246999 3.997888 3.202920 4.394237 12 H 2.880094 2.914209 2.126319 1.093283 2.191065 13 O 3.466246 2.242665 1.194161 2.461399 3.551139 14 C 1.505215 2.433094 3.554950 3.738484 2.574367 15 C 2.528689 2.897405 3.923054 4.316235 3.298491 16 C 3.802462 4.241962 5.304554 5.672386 4.549323 17 C 4.299621 5.023486 6.186910 6.419251 5.133418 18 C 3.791388 4.772768 5.963636 6.050337 4.704503 19 C 2.505752 3.623142 4.771605 4.799850 3.508346 20 H 2.700012 3.926204 4.988409 4.870520 3.644762 21 H 4.651896 5.703514 6.896895 6.910867 5.539068 22 H 5.382966 6.076041 7.239606 7.480879 6.180824 23 H 4.670223 4.901793 5.862278 6.316755 5.305601 24 H 2.738263 2.642007 3.426694 3.985188 3.279105 25 H 1.093914 2.054774 2.853441 2.842418 2.176600 6 7 8 9 10 6 H 0.000000 7 H 1.769295 0.000000 8 C 2.629350 3.110162 0.000000 9 O 2.522608 3.512259 1.203137 0.000000 10 O 3.924275 4.048565 1.346430 2.247026 0.000000 11 H 4.451187 4.765918 1.879638 2.301460 0.970850 12 H 3.051021 2.458716 2.135535 3.235723 2.415825 13 O 3.912204 4.481433 2.958140 3.640836 3.340800 14 C 2.679853 3.068629 4.872937 5.012105 6.044732 15 C 2.968399 3.992308 5.157556 5.024063 6.420508 16 C 4.117980 5.098542 6.448291 6.188011 7.742219 17 C 4.851206 5.442554 7.337653 7.163817 8.611426 18 C 4.682580 4.810390 7.144919 7.159040 8.340289 19 C 3.712802 3.617844 6.005267 6.181438 7.129473 20 H 4.100451 3.509074 6.180441 6.518217 7.181152 21 H 5.587225 5.487365 8.045795 8.097105 9.205756 22 H 5.837531 6.454698 8.349115 8.104066 9.640488 23 H 4.731422 5.935253 6.921140 6.519634 8.225412 24 H 2.822349 4.172582 4.621592 4.404769 5.871933 25 H 3.055878 2.416424 4.317728 4.947507 5.148846 11 12 13 14 15 11 H 0.000000 12 H 3.369703 0.000000 13 O 3.978163 2.874126 0.000000 14 C 6.747390 4.347046 4.591473 0.000000 15 C 6.987295 5.143829 4.770685 1.395800 0.000000 16 C 8.262278 6.493574 6.106729 2.415162 1.389130 17 C 9.197222 7.105142 7.093369 2.794968 2.412255 18 C 9.021457 6.556689 6.977390 2.419226 2.781996 19 C 7.870273 5.220648 5.838402 1.393712 2.405386 20 H 7.987036 5.067482 6.086034 2.149161 3.389764 21 H 9.910900 7.318914 7.932071 3.397983 3.865398 22 H 10.194611 8.181096 8.114091 3.878354 3.393656 23 H 8.654358 7.220835 6.531108 3.394321 2.143325 24 H 6.359941 4.927351 4.105817 2.150703 1.083117 25 H 6.030092 2.917632 3.930892 2.131918 3.391840 16 17 18 19 20 16 C 0.000000 17 C 1.392338 0.000000 18 C 2.406064 1.389802 0.000000 19 C 2.775090 2.408138 1.391410 0.000000 20 H 3.859936 3.389153 2.146606 1.084923 0.000000 21 H 3.390342 2.149429 1.083423 2.147084 2.467658 22 H 2.150956 1.083387 2.148858 3.391161 4.284562 23 H 1.083423 2.150034 3.388881 3.858477 4.943289 24 H 2.145275 3.392258 3.865038 3.388439 4.286595 25 H 4.533194 4.769776 3.976897 2.594516 2.350856 21 22 23 24 25 21 H 0.000000 22 H 2.478809 0.000000 23 H 4.287362 2.478467 0.000000 24 H 4.948424 4.285932 2.465264 0.000000 25 H 4.651778 5.831972 5.486161 3.746149 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.354169 0.591678 0.744827 2 8 0 -0.293517 1.439936 -0.244515 3 6 0 -1.622640 1.195121 -0.323471 4 6 0 -1.979453 0.055849 0.650381 5 6 0 -0.623338 -0.581479 0.937441 6 1 0 -0.426762 -1.363734 0.203515 7 1 0 -0.543894 -1.014441 1.934029 8 6 0 -3.004884 -0.874669 0.037427 9 8 0 -2.746428 -1.800201 -0.686541 10 8 0 -4.258521 -0.538758 0.395800 11 1 0 -4.863123 -1.133315 -0.076967 12 1 0 -2.414962 0.529735 1.534141 13 8 0 -2.357934 1.802329 -1.042262 14 6 0 1.738349 0.213076 0.290540 15 6 0 1.990135 -0.160728 -1.030494 16 6 0 3.268032 -0.542629 -1.418842 17 6 0 4.306973 -0.562462 -0.492120 18 6 0 4.063417 -0.189212 0.824282 19 6 0 2.785358 0.202605 1.210374 20 1 0 2.603673 0.507212 2.235685 21 1 0 4.868103 -0.193605 1.549723 22 1 0 5.302374 -0.861920 -0.797458 23 1 0 3.454228 -0.823856 -2.448428 24 1 0 1.188988 -0.137598 -1.759034 25 1 0 0.425868 1.182180 1.662876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4972631 0.3032316 0.2945613 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.2152931836 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.26D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003529 0.000070 0.000295 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.341332376 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0038 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 0.000073601 0.000015935 -0.000023858 2 8 -0.000034117 -0.000050645 0.000063071 3 6 -0.000204919 -0.000001227 -0.000142090 4 6 0.000101268 -0.000007317 0.000080079 5 6 0.000098852 -0.000139172 -0.000080632 6 1 -0.000105728 -0.000027965 0.000023117 7 1 -0.000020760 -0.000010136 -0.000026101 8 6 -0.000136609 0.000006030 0.000021232 9 8 -0.000026936 0.000006819 -0.000098051 10 8 0.000202903 0.000103594 0.000105888 11 1 0.000019308 -0.000019625 -0.000037736 12 1 0.000035677 -0.000078150 -0.000025658 13 8 -0.000045431 0.000026716 0.000016458 14 6 -0.000335365 0.000314877 0.000142091 15 6 0.000256721 -0.000081823 -0.000018638 16 6 0.000064461 -0.000070431 -0.000012339 17 6 -0.000014082 -0.000036661 -0.000034998 18 6 0.000088704 -0.000143472 -0.000091695 19 6 0.000066503 0.000062802 0.000017711 20 1 -0.000030270 0.000076696 0.000023317 21 1 -0.000002824 0.000015163 0.000015306 22 1 -0.000042162 0.000042687 0.000034454 23 1 -0.000006883 0.000010823 0.000007991 24 1 -0.000014363 0.000081564 0.000040857 25 1 0.000012453 -0.000097083 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335365 RMS 0.000092476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248861 RMS 0.000067764 Search for a local minimum. Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 DE= -1.43D-06 DEPred=-7.98D-07 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 2.8541D+00 9.9164D-02 Trust test= 1.79D+00 RLast= 3.31D-02 DXMaxT set to 1.70D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00087 0.00239 0.00518 0.01036 0.01816 Eigenvalues --- 0.02025 0.02294 0.02685 0.02829 0.02835 Eigenvalues --- 0.02850 0.02860 0.02866 0.02869 0.02929 Eigenvalues --- 0.03614 0.04273 0.04642 0.04773 0.05437 Eigenvalues --- 0.05585 0.05856 0.06781 0.07096 0.08627 Eigenvalues --- 0.08682 0.13120 0.15284 0.15950 0.15986 Eigenvalues --- 0.16001 0.16005 0.16043 0.17595 0.20190 Eigenvalues --- 0.21981 0.22011 0.22482 0.23461 0.24663 Eigenvalues --- 0.25072 0.26000 0.27286 0.27563 0.28345 Eigenvalues --- 0.29709 0.30743 0.31604 0.31840 0.31979 Eigenvalues --- 0.32139 0.32362 0.33286 0.33295 0.33339 Eigenvalues --- 0.33422 0.33732 0.36011 0.49689 0.50422 Eigenvalues --- 0.50503 0.50927 0.52422 0.54461 0.56661 Eigenvalues --- 0.56751 0.58235 0.99517 1.00204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.05172327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00877 -0.13639 0.15485 -0.02853 -0.11235 RFO-DIIS coefs: 0.19996 -0.10390 -0.01807 0.02524 0.01041 Iteration 1 RMS(Cart)= 0.01380046 RMS(Int)= 0.00005336 Iteration 2 RMS(Cart)= 0.00009617 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75008 -0.00009 -0.00011 0.00037 0.00026 2.75034 R2 2.90853 0.00004 0.00012 -0.00004 0.00009 2.90862 R3 2.84444 -0.00021 -0.00030 0.00005 -0.00025 2.84419 R4 2.06720 -0.00008 -0.00009 -0.00017 -0.00026 2.06693 R5 2.55828 -0.00013 -0.00002 -0.00028 -0.00030 2.55798 R6 2.91143 0.00016 0.00023 0.00035 0.00058 2.91201 R7 2.25664 0.00002 -0.00003 0.00007 0.00004 2.25667 R8 2.88308 0.00008 0.00020 0.00009 0.00028 2.88336 R9 2.86160 -0.00002 -0.00011 0.00004 -0.00007 2.86153 R10 2.06600 -0.00004 -0.00004 -0.00004 -0.00007 2.06593 R11 2.06077 0.00005 0.00006 -0.00017 -0.00011 2.06065 R12 2.05881 0.00001 -0.00008 0.00011 0.00003 2.05884 R13 2.27360 -0.00002 -0.00006 0.00011 0.00005 2.27365 R14 2.54438 0.00024 0.00035 0.00008 0.00043 2.54482 R15 1.83464 0.00000 -0.00001 -0.00000 -0.00001 1.83463 R16 2.63768 -0.00011 0.00024 -0.00013 0.00011 2.63779 R17 2.63373 -0.00005 -0.00023 0.00004 -0.00019 2.63354 R18 2.62508 0.00001 -0.00012 -0.00002 -0.00014 2.62493 R19 2.04679 0.00002 0.00003 0.00008 0.00010 2.04690 R20 2.63114 0.00006 0.00026 -0.00002 0.00024 2.63138 R21 2.04737 0.00000 -0.00003 0.00003 0.00000 2.04738 R22 2.62635 0.00006 -0.00006 0.00002 -0.00004 2.62631 R23 2.04731 -0.00000 -0.00001 0.00000 -0.00001 2.04730 R24 2.62938 0.00005 0.00021 0.00002 0.00023 2.62962 R25 2.04737 -0.00001 -0.00003 -0.00000 -0.00003 2.04734 R26 2.05021 0.00003 0.00006 -0.00004 0.00002 2.05023 A1 1.82007 0.00010 0.00007 0.00022 0.00029 1.82036 A2 1.92912 -0.00004 -0.00011 -0.00058 -0.00070 1.92842 A3 1.85987 0.00000 0.00030 -0.00022 0.00008 1.85995 A4 2.01538 -0.00016 -0.00063 0.00081 0.00018 2.01556 A5 1.92629 0.00005 0.00028 -0.00013 0.00014 1.92644 A6 1.90582 0.00007 0.00016 -0.00016 -0.00000 1.90582 A7 1.95109 -0.00006 -0.00000 -0.00022 -0.00022 1.95087 A8 1.90100 0.00009 0.00004 0.00020 0.00025 1.90125 A9 2.15038 -0.00010 -0.00020 -0.00006 -0.00025 2.15013 A10 2.23176 0.00001 0.00014 -0.00014 0.00001 2.23177 A11 1.79464 -0.00008 -0.00009 0.00006 -0.00003 1.79460 A12 1.93410 0.00009 0.00111 0.00010 0.00121 1.93531 A13 1.85740 0.00004 0.00028 0.00014 0.00042 1.85782 A14 2.00576 -0.00001 -0.00048 0.00006 -0.00042 2.00535 A15 1.96390 0.00001 -0.00042 -0.00001 -0.00043 1.96347 A16 1.90055 -0.00004 -0.00029 -0.00031 -0.00059 1.89996 A17 1.79525 -0.00006 -0.00006 -0.00003 -0.00009 1.79515 A18 1.92629 -0.00005 -0.00029 -0.00001 -0.00030 1.92599 A19 1.95096 0.00002 -0.00018 0.00019 0.00001 1.95097 A20 1.91055 0.00005 0.00023 -0.00019 0.00004 1.91059 A21 1.98552 0.00003 0.00039 -0.00002 0.00037 1.98589 A22 1.89380 0.00000 -0.00009 0.00005 -0.00004 1.89377 A23 2.17828 -0.00015 -0.00076 0.00020 -0.00052 2.17776 A24 1.94922 0.00014 0.00078 -0.00018 0.00065 1.94987 A25 2.15567 0.00001 -0.00013 -0.00003 -0.00012 2.15555 A26 1.87281 -0.00002 -0.00027 -0.00001 -0.00028 1.87252 A27 2.11634 -0.00025 -0.00059 -0.00014 -0.00070 2.11564 A28 2.08694 0.00010 0.00034 0.00012 0.00048 2.08742 A29 2.07957 0.00014 0.00012 0.00001 0.00014 2.07972 A30 2.09920 -0.00004 -0.00001 0.00005 0.00003 2.09923 A31 2.09146 -0.00002 0.00004 0.00002 0.00007 2.09153 A32 2.09240 0.00006 -0.00005 -0.00007 -0.00011 2.09229 A33 2.09934 -0.00001 -0.00010 -0.00003 -0.00013 2.09921 A34 2.08878 0.00000 0.00011 0.00003 0.00014 2.08892 A35 2.09506 0.00001 -0.00001 -0.00000 -0.00001 2.09505 A36 2.08960 0.00000 0.00007 0.00003 0.00010 2.08970 A37 2.09663 -0.00001 -0.00005 -0.00012 -0.00017 2.09646 A38 2.09694 0.00001 -0.00002 0.00009 0.00007 2.09700 A39 2.09373 -0.00001 -0.00000 -0.00003 -0.00004 2.09369 A40 2.09783 0.00001 0.00003 0.00003 0.00006 2.09789 A41 2.09158 -0.00000 -0.00003 0.00000 -0.00003 2.09156 A42 2.10484 -0.00008 -0.00008 -0.00002 -0.00011 2.10473 A43 2.08956 0.00002 -0.00012 -0.00000 -0.00012 2.08945 A44 2.08877 0.00006 0.00020 0.00002 0.00023 2.08899 D1 0.34887 0.00006 0.00013 0.00022 0.00035 0.34922 D2 2.52524 -0.00010 -0.00065 0.00101 0.00035 2.52560 D3 -1.68916 -0.00003 -0.00034 0.00036 0.00002 -1.68914 D4 -0.51569 -0.00005 -0.00010 0.00021 0.00010 -0.51559 D5 1.52118 -0.00005 0.00000 -0.00003 -0.00003 1.52115 D6 -2.65255 -0.00007 -0.00043 0.00015 -0.00028 -2.65283 D7 -2.63584 0.00003 0.00036 0.00030 0.00067 -2.63518 D8 -0.59897 0.00003 0.00047 0.00006 0.00053 -0.59844 D9 1.51048 0.00002 0.00003 0.00025 0.00028 1.51076 D10 1.47568 0.00002 0.00041 0.00000 0.00041 1.47609 D11 -2.77063 0.00003 0.00051 -0.00024 0.00027 -2.77035 D12 -0.66118 0.00001 0.00007 -0.00005 0.00002 -0.66115 D13 -0.74402 -0.00010 -0.02402 -0.00059 -0.02461 -0.76863 D14 2.42530 0.00002 -0.02134 -0.00012 -0.02145 2.40384 D15 1.31631 -0.00012 -0.02444 -0.00019 -0.02463 1.29168 D16 -1.79757 0.00001 -0.02176 0.00028 -0.02147 -1.81904 D17 -2.78460 -0.00012 -0.02442 0.00011 -0.02430 -2.80890 D18 0.38472 0.00000 -0.02173 0.00059 -0.02114 0.36357 D19 -0.02894 -0.00004 -0.00010 -0.00053 -0.00063 -0.02956 D20 3.10308 -0.00002 0.00021 -0.00060 -0.00038 3.10270 D21 -0.30400 0.00002 0.00004 0.00066 0.00069 -0.30331 D22 -2.45583 0.00003 0.00007 0.00050 0.00058 -2.45526 D23 1.76364 0.00001 -0.00036 0.00073 0.00038 1.76402 D24 2.84774 0.00000 -0.00030 0.00073 0.00044 2.84818 D25 0.69591 0.00001 -0.00026 0.00058 0.00032 0.69623 D26 -1.36780 -0.00001 -0.00070 0.00081 0.00012 -1.36768 D27 0.48889 -0.00003 -0.00000 -0.00055 -0.00056 0.48834 D28 -1.55917 0.00003 0.00026 -0.00044 -0.00018 -1.55934 D29 2.60231 -0.00003 -0.00005 -0.00036 -0.00041 2.60190 D30 2.59215 0.00002 0.00104 -0.00035 0.00069 2.59284 D31 0.54409 0.00008 0.00131 -0.00024 0.00107 0.54516 D32 -1.57761 0.00002 0.00099 -0.00016 0.00083 -1.57678 D33 -1.50246 -0.00003 -0.00010 -0.00074 -0.00084 -1.50331 D34 2.73266 0.00003 0.00017 -0.00063 -0.00047 2.73220 D35 0.61096 -0.00003 -0.00015 -0.00055 -0.00070 0.61026 D36 1.48717 0.00000 0.00605 -0.00014 0.00592 1.49310 D37 -1.64928 -0.00007 0.00359 0.00058 0.00416 -1.64512 D38 -0.53756 0.00005 0.00570 -0.00032 0.00538 -0.53218 D39 2.60917 -0.00002 0.00324 0.00040 0.00362 2.61279 D40 -2.75871 0.00008 0.00687 -0.00009 0.00678 -2.75193 D41 0.38802 0.00001 0.00440 0.00062 0.00502 0.39305 D42 3.07543 0.00007 0.00360 -0.00055 0.00303 3.07846 D43 -0.06111 0.00001 0.00114 0.00015 0.00130 -0.05980 D44 -3.10975 0.00012 0.00231 0.00046 0.00280 -3.10695 D45 0.04891 0.00013 0.00310 0.00042 0.00354 0.05245 D46 0.00424 -0.00000 -0.00033 -0.00001 -0.00034 0.00390 D47 -3.12028 0.00001 0.00045 -0.00005 0.00040 -3.11989 D48 3.10194 -0.00014 -0.00271 -0.00063 -0.00331 3.09864 D49 -0.04481 -0.00013 -0.00298 -0.00019 -0.00315 -0.04796 D50 -0.01252 -0.00002 -0.00004 -0.00016 -0.00020 -0.01272 D51 3.12391 -0.00001 -0.00031 0.00028 -0.00004 3.12387 D52 0.00585 0.00001 0.00042 -0.00001 0.00042 0.00627 D53 -3.13368 0.00003 0.00055 0.00015 0.00069 -3.13299 D54 3.13036 -0.00001 -0.00036 0.00004 -0.00031 3.13005 D55 -0.00917 0.00001 -0.00024 0.00019 -0.00004 -0.00922 D56 -0.00774 0.00001 -0.00013 0.00018 0.00004 -0.00769 D57 3.14026 0.00004 0.00007 0.00057 0.00064 3.14090 D58 3.13179 -0.00001 -0.00026 0.00003 -0.00023 3.13156 D59 -0.00340 0.00002 -0.00006 0.00042 0.00037 -0.00304 D60 -0.00050 -0.00003 -0.00024 -0.00034 -0.00058 -0.00108 D61 -3.13235 0.00001 0.00033 -0.00007 0.00026 -3.13210 D62 3.13469 -0.00006 -0.00044 -0.00074 -0.00118 3.13351 D63 0.00284 -0.00001 0.00013 -0.00047 -0.00034 0.00250 D64 0.01070 0.00003 0.00032 0.00033 0.00066 0.01136 D65 -3.12573 0.00002 0.00060 -0.00010 0.00051 -3.12523 D66 -3.14059 -0.00001 -0.00024 0.00007 -0.00017 -3.14077 D67 0.00616 -0.00002 0.00003 -0.00037 -0.00033 0.00583 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.042705 0.001800 NO RMS Displacement 0.013796 0.001200 NO Predicted change in Energy=-7.880468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168445 -0.009703 -0.331158 2 8 0 -0.007312 0.453511 1.037340 3 6 0 1.165107 0.478813 1.713427 4 6 0 2.285212 -0.040882 0.791545 5 6 0 1.511401 -0.761380 -0.308544 6 1 0 1.358427 -1.802622 -0.023073 7 1 0 2.004219 -0.737973 -1.279922 8 6 0 3.257799 -0.909942 1.560821 9 8 0 3.114931 -2.087541 1.761942 10 8 0 4.314652 -0.202931 2.004316 11 1 0 4.862780 -0.804683 2.533456 12 1 0 2.815419 0.840656 0.421471 13 8 0 1.261896 0.862413 2.840169 14 6 0 -1.020735 -0.821517 -0.769421 15 6 0 -1.589156 -1.782435 0.068406 16 6 0 -2.660622 -2.549315 -0.371283 17 6 0 -3.171848 -2.371087 -1.654185 18 6 0 -2.611550 -1.414817 -2.492703 19 6 0 -1.544928 -0.639724 -2.047828 20 1 0 -1.120764 0.115993 -2.700561 21 1 0 -3.008991 -1.263690 -3.489179 22 1 0 -4.007188 -2.971060 -1.994717 23 1 0 -3.099618 -3.286895 0.289827 24 1 0 -1.203479 -1.918934 1.071341 25 1 0 0.243194 0.884876 -0.956045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455418 0.000000 3 C 2.326436 1.353625 0.000000 4 C 2.396275 2.358073 1.540969 0.000000 5 C 1.539176 2.365133 2.397158 1.525810 0.000000 6 H 2.173829 2.842508 2.873630 2.150875 1.090449 7 H 2.191027 3.291746 3.338385 2.203603 1.089491 8 C 3.732844 3.576868 2.516206 1.514258 2.562519 9 O 4.168964 4.090281 3.223405 2.412244 2.935460 10 O 4.762647 4.477202 3.235588 2.369747 3.676874 11 H 5.556509 5.247782 3.999075 3.203359 4.394381 12 H 2.880283 2.914959 2.126878 1.093244 2.190868 13 O 3.466054 2.242383 1.194179 2.461702 3.551528 14 C 1.505081 2.432511 3.554335 3.738355 2.574440 15 C 2.528121 2.905257 3.924959 4.308906 3.286047 16 C 3.801955 4.247498 5.305825 5.666188 4.539430 17 C 4.299313 5.023639 6.186430 6.418018 5.131737 18 C 3.791437 4.768008 5.961585 6.054111 4.711290 19 C 2.505900 3.616309 4.768905 4.805271 3.518673 20 H 2.700358 3.914792 4.983988 4.880583 3.663308 21 H 4.652063 5.696335 6.893948 6.917257 5.550018 22 H 5.382655 6.076187 7.239101 7.479538 6.179052 23 H 4.669673 4.910374 5.864731 6.307513 5.291292 24 H 2.737580 2.657154 3.430986 3.971943 3.258004 25 H 1.093774 2.054851 2.853224 2.842698 2.176641 6 7 8 9 10 6 H 0.000000 7 H 1.769236 0.000000 8 C 2.629298 3.109800 0.000000 9 O 2.520469 3.508269 1.203162 0.000000 10 O 3.925377 4.050999 1.346660 2.247183 0.000000 11 H 4.451092 4.766306 1.879645 2.301290 0.970844 12 H 3.050797 2.458628 2.135044 3.234332 2.417059 13 O 3.912784 4.481899 2.960000 3.646716 3.339600 14 C 2.679555 3.068866 4.872751 5.011422 6.045050 15 C 2.949071 3.977592 5.146020 5.008951 6.410736 16 C 4.102628 5.085994 6.438033 6.174212 7.733269 17 C 4.848409 5.440479 7.335637 7.160581 8.610065 18 C 4.691501 4.820195 7.150888 7.165692 8.346504 19 C 3.725780 3.632600 6.013448 6.190704 7.137601 20 H 4.122671 3.537372 6.195461 6.535336 7.195925 21 H 5.601668 5.503588 8.056072 8.108972 9.216261 22 H 5.834590 6.452489 8.346860 8.100473 9.638870 23 H 4.709048 5.916948 6.905221 6.498169 8.211073 24 H 2.788302 4.148787 4.600071 4.376531 5.853622 25 H 3.055622 2.416556 4.317850 4.946674 5.150129 11 12 13 14 15 11 H 0.000000 12 H 3.370357 0.000000 13 O 3.979906 2.874718 0.000000 14 C 6.747225 4.347082 4.590770 0.000000 15 C 6.975669 5.138633 4.775604 1.395858 0.000000 16 C 8.251232 6.489021 6.110602 2.415167 1.389054 17 C 9.194847 7.104295 7.093153 2.794863 2.412207 18 C 9.027743 6.559844 6.973441 2.419172 2.782033 19 C 7.878712 5.225093 5.833283 1.393611 2.405450 20 H 8.002836 5.075999 6.077327 2.149007 3.389778 21 H 9.922077 7.324289 7.925998 3.397906 3.865416 22 H 10.191853 8.180165 8.113869 3.878244 3.393549 23 H 8.636842 7.213991 6.537875 3.394385 2.143344 24 H 6.338678 4.918253 4.116153 2.150843 1.083170 25 H 6.030904 2.918192 3.930585 2.131695 3.394342 16 17 18 19 20 16 C 0.000000 17 C 1.392464 0.000000 18 C 2.406225 1.389783 0.000000 19 C 2.775269 2.408202 1.391533 0.000000 20 H 3.860125 3.389308 2.146864 1.084935 0.000000 21 H 3.390497 2.149430 1.083404 2.147162 2.467964 22 H 2.150964 1.083384 2.148880 3.391263 4.284804 23 H 1.083424 2.150141 3.389006 3.858654 4.943474 24 H 2.145183 3.392258 3.865127 3.388537 4.286609 25 H 4.535170 4.769822 3.974855 2.591096 2.344121 21 22 23 24 25 21 H 0.000000 22 H 2.478896 0.000000 23 H 4.287477 2.478422 0.000000 24 H 4.948491 4.285844 2.465243 0.000000 25 H 4.648636 5.832051 5.489104 3.750268 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.354636 0.637150 0.707095 2 8 0 -0.292803 1.423601 -0.332405 3 6 0 -1.621887 1.174977 -0.395813 4 6 0 -1.979132 0.096881 0.645663 5 6 0 -0.622995 -0.521936 0.971326 6 1 0 -0.426348 -1.347480 0.286572 7 1 0 -0.543305 -0.893226 1.992494 8 6 0 -3.004573 -0.869935 0.091844 9 8 0 -2.745185 -1.841411 -0.568876 10 8 0 -4.259000 -0.510654 0.424745 11 1 0 -4.862632 -1.135830 -0.008063 12 1 0 -2.414565 0.623303 1.499162 13 8 0 -2.357005 1.737692 -1.150146 14 6 0 1.738464 0.231600 0.276033 15 6 0 1.983365 -0.249338 -1.011267 16 6 0 3.260391 -0.656790 -1.375492 17 6 0 4.305355 -0.595886 -0.457179 18 6 0 4.068545 -0.116395 0.825594 19 6 0 2.791223 0.301391 1.186517 20 1 0 2.614558 0.689218 2.184246 21 1 0 4.877885 -0.057459 1.543410 22 1 0 5.300232 -0.914943 -0.743787 23 1 0 3.441420 -1.020987 -2.379681 24 1 0 1.177533 -0.289354 -1.733964 25 1 0 0.426808 1.282624 1.587151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4971825 0.3034526 0.2944779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.2210665745 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.24D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999425 0.033904 -0.000289 0.000084 Ang= 3.89 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.341342934 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0038 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 -0.000047826 -0.000003804 -0.000086007 2 8 0.000061455 -0.000063058 0.000071935 3 6 -0.000105093 0.000005546 -0.000047341 4 6 0.000044128 0.000028265 0.000003986 5 6 -0.000015599 -0.000040625 0.000025968 6 1 -0.000048471 -0.000049277 0.000022792 7 1 -0.000018485 0.000009805 -0.000000808 8 6 -0.000022355 -0.000028239 -0.000031448 9 8 -0.000003827 0.000007730 0.000009985 10 8 0.000001679 0.000019131 -0.000001549 11 1 0.000001056 -0.000001006 0.000001120 12 1 0.000009798 -0.000005026 0.000010516 13 8 0.000031067 0.000011019 0.000033567 14 6 -0.000083338 0.000156355 -0.000016568 15 6 0.000114151 -0.000034690 -0.000014336 16 6 0.000041032 -0.000012638 0.000019238 17 6 0.000012802 0.000006897 -0.000034132 18 6 0.000011265 -0.000062545 -0.000023116 19 6 0.000024583 0.000010299 0.000008574 20 1 -0.000017775 0.000026384 0.000021174 21 1 -0.000005724 0.000001355 0.000002580 22 1 -0.000014663 0.000014001 0.000009060 23 1 0.000001105 0.000003350 0.000000840 24 1 0.000010407 0.000031762 0.000029329 25 1 0.000018628 -0.000030991 -0.000015363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156355 RMS 0.000038794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210694 RMS 0.000036894 Search for a local minimum. Step number 16 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.06D-05 DEPred=-7.88D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 2.8541D+00 1.7512D-01 Trust test= 1.34D+00 RLast= 5.84D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00084 0.00246 0.00518 0.01017 0.01772 Eigenvalues --- 0.02029 0.02284 0.02666 0.02829 0.02835 Eigenvalues --- 0.02851 0.02861 0.02866 0.02869 0.02911 Eigenvalues --- 0.03614 0.04312 0.04626 0.04814 0.05291 Eigenvalues --- 0.05551 0.05759 0.06754 0.07026 0.08651 Eigenvalues --- 0.08706 0.13112 0.15479 0.15947 0.15981 Eigenvalues --- 0.16001 0.16002 0.16059 0.17545 0.20179 Eigenvalues --- 0.21972 0.22011 0.22549 0.23426 0.24631 Eigenvalues --- 0.25587 0.26072 0.27280 0.27637 0.28261 Eigenvalues --- 0.29746 0.30683 0.31646 0.31830 0.31968 Eigenvalues --- 0.32110 0.32252 0.33287 0.33295 0.33333 Eigenvalues --- 0.33431 0.33793 0.35853 0.49245 0.50443 Eigenvalues --- 0.50520 0.50831 0.52118 0.54499 0.56651 Eigenvalues --- 0.56782 0.57971 0.99428 1.00240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.42884876D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15873 -0.00500 -0.26804 0.08336 0.05377 RFO-DIIS coefs: -0.05160 0.10679 -0.09597 -0.01615 0.03411 Iteration 1 RMS(Cart)= 0.01516512 RMS(Int)= 0.00006420 Iteration 2 RMS(Cart)= 0.00010895 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75034 0.00003 0.00050 0.00024 0.00074 2.75108 R2 2.90862 -0.00004 -0.00008 -0.00013 -0.00021 2.90841 R3 2.84419 -0.00015 -0.00041 -0.00002 -0.00043 2.84376 R4 2.06693 -0.00002 -0.00017 0.00003 -0.00014 2.06679 R5 2.55798 -0.00006 -0.00017 -0.00008 -0.00025 2.55773 R6 2.91201 0.00002 0.00014 0.00005 0.00020 2.91221 R7 2.25667 0.00004 0.00006 0.00002 0.00009 2.25676 R8 2.88336 0.00002 0.00006 -0.00002 0.00004 2.88340 R9 2.86153 -0.00003 -0.00001 -0.00007 -0.00008 2.86146 R10 2.06593 -0.00000 -0.00006 0.00001 -0.00004 2.06589 R11 2.06065 0.00006 0.00004 0.00003 0.00006 2.06071 R12 2.05884 -0.00001 0.00003 -0.00003 -0.00001 2.05883 R13 2.27365 -0.00001 0.00001 0.00001 0.00002 2.27367 R14 2.54482 0.00001 0.00009 -0.00005 0.00004 2.54486 R15 1.83463 0.00000 0.00001 -0.00000 0.00001 1.83464 R16 2.63779 -0.00007 0.00018 -0.00002 0.00015 2.63794 R17 2.63354 -0.00003 -0.00023 0.00001 -0.00023 2.63332 R18 2.62493 -0.00003 -0.00024 -0.00003 -0.00027 2.62467 R19 2.04690 0.00003 0.00012 0.00002 0.00015 2.04704 R20 2.63138 0.00004 0.00026 -0.00000 0.00026 2.63163 R21 2.04738 -0.00000 -0.00001 0.00000 -0.00001 2.04737 R22 2.62631 0.00000 -0.00015 -0.00001 -0.00016 2.62615 R23 2.04730 0.00000 -0.00000 0.00001 0.00001 2.04731 R24 2.62962 0.00003 0.00022 0.00001 0.00023 2.62984 R25 2.04734 -0.00000 -0.00001 -0.00000 -0.00001 2.04733 R26 2.05023 -0.00000 0.00001 -0.00004 -0.00003 2.05020 A1 1.82036 -0.00001 -0.00022 -0.00011 -0.00033 1.82003 A2 1.92842 0.00004 -0.00033 0.00005 -0.00028 1.92814 A3 1.85995 0.00001 0.00030 -0.00009 0.00021 1.86016 A4 2.01556 -0.00012 -0.00015 0.00007 -0.00008 2.01548 A5 1.92644 0.00005 0.00033 -0.00009 0.00023 1.92667 A6 1.90582 0.00004 0.00008 0.00016 0.00025 1.90606 A7 1.95087 0.00001 -0.00007 0.00002 -0.00005 1.95082 A8 1.90125 -0.00000 0.00013 -0.00008 0.00006 1.90131 A9 2.15013 0.00003 0.00009 0.00016 0.00025 2.15038 A10 2.23177 -0.00003 -0.00023 -0.00008 -0.00030 2.23146 A11 1.79460 -0.00001 -0.00012 0.00007 -0.00005 1.79455 A12 1.93531 -0.00001 -0.00033 0.00003 -0.00030 1.93502 A13 1.85782 0.00001 0.00025 -0.00001 0.00024 1.85806 A14 2.00535 0.00001 -0.00015 0.00003 -0.00012 2.00522 A15 1.96347 0.00000 0.00008 0.00010 0.00017 1.96365 A16 1.89996 -0.00001 0.00026 -0.00020 0.00007 1.90003 A17 1.79515 -0.00000 0.00015 -0.00000 0.00016 1.79531 A18 1.92599 -0.00002 -0.00008 0.00003 -0.00005 1.92593 A19 1.95097 -0.00001 -0.00028 0.00000 -0.00028 1.95069 A20 1.91059 0.00002 -0.00003 0.00002 -0.00001 1.91059 A21 1.98589 0.00000 0.00026 -0.00010 0.00016 1.98605 A22 1.89377 0.00001 -0.00002 0.00005 0.00003 1.89379 A23 2.17776 0.00002 -0.00011 0.00011 0.00001 2.17778 A24 1.94987 -0.00003 0.00013 -0.00014 0.00000 1.94987 A25 2.15555 0.00001 -0.00007 0.00003 -0.00002 2.15553 A26 1.87252 0.00000 -0.00008 0.00010 0.00002 1.87254 A27 2.11564 -0.00021 -0.00068 -0.00034 -0.00101 2.11463 A28 2.08742 0.00014 0.00053 0.00034 0.00088 2.08830 A29 2.07972 0.00007 0.00007 0.00001 0.00008 2.07980 A30 2.09923 -0.00002 0.00001 0.00005 0.00006 2.09929 A31 2.09153 -0.00002 0.00005 0.00000 0.00006 2.09159 A32 2.09229 0.00004 -0.00007 -0.00005 -0.00012 2.09216 A33 2.09921 -0.00001 -0.00008 -0.00007 -0.00015 2.09906 A34 2.08892 0.00000 0.00011 0.00005 0.00016 2.08908 A35 2.09505 0.00001 -0.00002 0.00001 -0.00001 2.09504 A36 2.08970 0.00001 0.00010 0.00004 0.00014 2.08984 A37 2.09646 -0.00001 -0.00011 -0.00004 -0.00015 2.09632 A38 2.09700 -0.00000 0.00001 -0.00001 0.00000 2.09701 A39 2.09369 -0.00001 -0.00008 0.00001 -0.00008 2.09362 A40 2.09789 0.00000 0.00007 -0.00005 0.00002 2.09791 A41 2.09156 0.00001 0.00001 0.00004 0.00005 2.09161 A42 2.10473 -0.00004 -0.00001 -0.00004 -0.00006 2.10468 A43 2.08945 0.00001 -0.00015 -0.00001 -0.00016 2.08928 A44 2.08899 0.00003 0.00016 0.00006 0.00022 2.08921 D1 0.34922 0.00005 0.00052 0.00051 0.00103 0.35025 D2 2.52560 -0.00008 0.00001 0.00055 0.00056 2.52616 D3 -1.68914 -0.00001 0.00011 0.00071 0.00083 -1.68831 D4 -0.51559 -0.00003 -0.00030 -0.00025 -0.00056 -0.51615 D5 1.52115 -0.00002 -0.00029 -0.00022 -0.00051 1.52064 D6 -2.65283 -0.00002 -0.00057 -0.00013 -0.00070 -2.65353 D7 -2.63518 -0.00000 0.00035 -0.00027 0.00008 -2.63510 D8 -0.59844 0.00001 0.00036 -0.00023 0.00013 -0.59831 D9 1.51076 0.00000 0.00009 -0.00015 -0.00006 1.51070 D10 1.47609 -0.00000 0.00008 -0.00047 -0.00039 1.47571 D11 -2.77035 0.00001 0.00009 -0.00043 -0.00033 -2.77069 D12 -0.66115 0.00000 -0.00018 -0.00035 -0.00053 -0.66168 D13 -0.76863 -0.00001 -0.02508 0.00003 -0.02505 -0.79368 D14 2.40384 0.00004 -0.02331 0.00007 -0.02324 2.38060 D15 1.29168 -0.00008 -0.02571 -0.00004 -0.02574 1.26593 D16 -1.81904 -0.00003 -0.02394 0.00000 -0.02393 -1.84297 D17 -2.80890 -0.00007 -0.02531 0.00002 -0.02529 -2.83419 D18 0.36357 -0.00002 -0.02354 0.00006 -0.02348 0.34009 D19 -0.02956 -0.00004 -0.00055 -0.00054 -0.00108 -0.03064 D20 3.10270 -0.00002 -0.00043 -0.00037 -0.00080 3.10190 D21 -0.30331 0.00002 0.00035 0.00033 0.00069 -0.30262 D22 -2.45526 0.00002 0.00078 0.00024 0.00102 -2.45424 D23 1.76402 0.00002 0.00048 0.00047 0.00096 1.76498 D24 2.84818 -0.00000 0.00022 0.00016 0.00038 2.84856 D25 0.69623 -0.00000 0.00065 0.00007 0.00072 0.69694 D26 -1.36768 0.00000 0.00035 0.00030 0.00066 -1.36703 D27 0.48834 0.00001 0.00003 0.00001 0.00005 0.48838 D28 -1.55934 0.00003 0.00006 -0.00003 0.00003 -1.55931 D29 2.60190 -0.00000 -0.00007 -0.00004 -0.00011 2.60179 D30 2.59284 -0.00000 -0.00054 0.00012 -0.00042 2.59242 D31 0.54516 0.00001 -0.00051 0.00007 -0.00044 0.54472 D32 -1.57678 -0.00001 -0.00064 0.00007 -0.00057 -1.57735 D33 -1.50331 0.00000 -0.00023 -0.00006 -0.00028 -1.50359 D34 2.73220 0.00001 -0.00020 -0.00010 -0.00030 2.73190 D35 0.61026 -0.00001 -0.00033 -0.00011 -0.00043 0.60982 D36 1.49310 -0.00001 -0.00152 -0.00005 -0.00157 1.49153 D37 -1.64512 -0.00000 -0.00172 0.00035 -0.00137 -1.64649 D38 -0.53218 -0.00000 -0.00103 -0.00018 -0.00121 -0.53339 D39 2.61279 0.00001 -0.00123 0.00022 -0.00102 2.61178 D40 -2.75193 -0.00001 -0.00124 -0.00016 -0.00140 -2.75333 D41 0.39305 0.00000 -0.00144 0.00023 -0.00121 0.39183 D42 3.07846 -0.00001 0.00019 -0.00029 -0.00011 3.07835 D43 -0.05980 0.00000 -0.00002 0.00010 0.00008 -0.05972 D44 -3.10695 0.00005 0.00132 0.00025 0.00157 -3.10538 D45 0.05245 0.00005 0.00184 0.00012 0.00196 0.05441 D46 0.00390 -0.00000 -0.00043 0.00022 -0.00021 0.00368 D47 -3.11989 -0.00000 0.00009 0.00008 0.00017 -3.11972 D48 3.09864 -0.00006 -0.00171 -0.00016 -0.00186 3.09678 D49 -0.04796 -0.00006 -0.00167 -0.00019 -0.00184 -0.04981 D50 -0.01272 -0.00000 0.00005 -0.00011 -0.00006 -0.01278 D51 3.12387 -0.00000 0.00009 -0.00014 -0.00005 3.12382 D52 0.00627 0.00000 0.00040 -0.00008 0.00032 0.00659 D53 -3.13299 0.00001 0.00048 -0.00020 0.00027 -3.13272 D54 3.13005 0.00000 -0.00012 0.00006 -0.00006 3.12998 D55 -0.00922 0.00000 -0.00004 -0.00007 -0.00011 -0.00932 D56 -0.00769 0.00000 0.00002 -0.00016 -0.00014 -0.00783 D57 3.14090 0.00001 0.00017 -0.00003 0.00014 3.14103 D58 3.13156 -0.00000 -0.00006 -0.00004 -0.00010 3.13146 D59 -0.00304 0.00001 0.00009 0.00010 0.00018 -0.00285 D60 -0.00108 -0.00001 -0.00040 0.00027 -0.00014 -0.00121 D61 -3.13210 0.00000 0.00011 0.00001 0.00012 -3.13197 D62 3.13351 -0.00002 -0.00055 0.00013 -0.00042 3.13310 D63 0.00250 -0.00000 -0.00003 -0.00013 -0.00016 0.00234 D64 0.01136 0.00001 0.00037 -0.00013 0.00024 0.01160 D65 -3.12523 0.00001 0.00032 -0.00010 0.00022 -3.12500 D66 -3.14077 -0.00000 -0.00014 0.00012 -0.00002 -3.14079 D67 0.00583 -0.00001 -0.00019 0.00015 -0.00003 0.00580 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.047859 0.001800 NO RMS Displacement 0.015162 0.001200 NO Predicted change in Energy=-3.436740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172957 -0.011150 -0.338934 2 8 0 -0.004853 0.464082 1.025586 3 6 0 1.165670 0.490270 1.704653 4 6 0 2.286105 -0.042877 0.790713 5 6 0 1.512059 -0.769047 -0.305503 6 1 0 1.353044 -1.807042 -0.011503 7 1 0 2.007737 -0.756459 -1.275620 8 6 0 3.251512 -0.910298 1.570729 9 8 0 3.101110 -2.085060 1.782723 10 8 0 4.311356 -0.205328 2.010386 11 1 0 4.854503 -0.805223 2.546727 12 1 0 2.822102 0.832638 0.414799 13 8 0 1.261308 0.883393 2.828255 14 6 0 -1.018547 -0.820988 -0.773747 15 6 0 -1.574482 -1.792843 0.059969 16 6 0 -2.647284 -2.559476 -0.376436 17 6 0 -3.172186 -2.370287 -1.652375 18 6 0 -2.624337 -1.403382 -2.486773 19 6 0 -1.556373 -0.628296 -2.044742 20 1 0 -1.141850 0.135901 -2.693760 21 1 0 -3.032569 -1.243774 -3.477544 22 1 0 -4.008706 -2.970060 -1.990361 23 1 0 -3.076721 -3.305450 0.281519 24 1 0 -1.178153 -1.937897 1.057620 25 1 0 0.253892 0.877782 -0.970938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455808 0.000000 3 C 2.326617 1.353493 0.000000 4 C 2.396352 2.358106 1.541073 0.000000 5 C 1.539064 2.365043 2.397205 1.525832 0.000000 6 H 2.173716 2.842084 2.873663 2.150914 1.090483 7 H 2.190727 3.291776 3.338479 2.203729 1.089488 8 C 3.732664 3.576313 2.516001 1.514217 2.562401 9 O 4.168526 4.088813 3.222475 2.412224 2.935586 10 O 4.762705 4.477455 3.236150 2.369732 3.676573 11 H 5.556480 5.247700 3.999360 3.203345 4.394140 12 H 2.880635 2.915573 2.127135 1.093220 2.190992 13 O 3.466381 2.242455 1.194225 2.461658 3.551602 14 C 1.504853 2.432402 3.554247 3.738144 2.574085 15 C 2.527271 2.913736 3.927598 4.301221 3.272378 16 C 3.801202 4.253235 5.307589 5.659845 4.528885 17 C 4.298911 5.023656 6.186228 6.417045 5.130320 18 C 3.791619 4.762959 5.959708 6.058493 4.719119 19 C 2.506239 3.609351 4.766411 4.811150 3.529878 20 H 2.701027 3.903075 4.979585 4.891257 3.683196 21 H 4.652487 5.688762 6.891102 6.924484 5.562450 22 H 5.382255 6.076192 7.238866 7.478464 6.177544 23 H 4.668810 4.919287 5.867767 6.297902 5.275873 24 H 2.736461 2.673418 3.436300 3.957705 3.234433 25 H 1.093700 2.055287 2.853120 2.842696 2.176656 6 7 8 9 10 6 H 0.000000 7 H 1.769276 0.000000 8 C 2.629029 3.110040 0.000000 9 O 2.520373 3.509147 1.203174 0.000000 10 O 3.924937 4.050709 1.346681 2.247202 0.000000 11 H 4.450663 4.766214 1.879679 2.301319 0.970847 12 H 3.050865 2.458849 2.135040 3.234505 2.416847 13 O 3.912938 4.481971 2.959663 3.645507 3.340212 14 C 2.679134 3.068295 4.872160 5.010488 6.044692 15 C 2.928433 3.961084 5.133371 4.991437 6.400580 16 C 4.086803 5.072339 6.427055 6.158821 7.724093 17 C 4.846381 5.438565 7.333749 7.157898 8.608500 18 C 4.702069 4.831305 7.157657 7.174540 8.352461 19 C 3.740081 3.648404 6.022202 6.201919 7.145153 20 H 4.146568 3.567538 6.211444 6.555478 7.209916 21 H 5.618212 5.521832 8.067586 8.124051 9.226537 22 H 5.832397 6.450463 8.344744 8.097461 9.637072 23 H 4.685500 5.896928 6.888059 6.473683 8.196550 24 H 2.750837 4.121857 4.576153 4.342756 5.834747 25 H 3.055638 2.416516 4.317757 4.946487 5.150188 11 12 13 14 15 11 H 0.000000 12 H 3.370217 0.000000 13 O 3.980168 2.874617 0.000000 14 C 6.746741 4.347149 4.590977 0.000000 15 C 6.963563 5.133128 4.781982 1.395940 0.000000 16 C 8.240091 6.484341 6.115593 2.415157 1.388913 17 C 9.192912 7.103761 7.093543 2.794723 2.412099 18 C 9.034764 6.563734 6.969727 2.419132 2.782044 19 C 7.887473 5.230173 5.828433 1.393491 2.405474 20 H 8.019020 5.085420 6.068489 2.148788 3.389727 21 H 9.934288 7.330689 7.919932 3.397875 3.865423 22 H 10.189611 8.179563 8.114260 3.878107 3.393397 23 H 8.618969 7.206778 6.546050 3.394440 2.143313 24 H 6.316117 4.908271 4.128656 2.151016 1.083248 25 H 6.030928 2.918562 3.930494 2.131620 3.396757 16 17 18 19 20 16 C 0.000000 17 C 1.392600 0.000000 18 C 2.406367 1.389699 0.000000 19 C 2.775390 2.408181 1.391652 0.000000 20 H 3.860230 3.389355 2.147092 1.084919 0.000000 21 H 3.390632 2.149364 1.083400 2.147298 2.468327 22 H 2.151001 1.083387 2.148810 3.391276 4.284930 23 H 1.083420 2.150253 3.389093 3.858770 4.943573 24 H 2.145046 3.392227 3.865214 3.388622 4.286585 25 H 4.537069 4.769939 3.973118 2.588124 2.338076 21 22 23 24 25 21 H 0.000000 22 H 2.478834 0.000000 23 H 4.287541 2.478411 0.000000 24 H 4.948574 4.285742 2.465177 0.000000 25 H 4.645956 5.832226 5.491909 3.754178 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.355313 0.677760 0.668980 2 8 0 -0.292279 1.402288 -0.415022 3 6 0 -1.621449 1.151381 -0.462941 4 6 0 -1.978708 0.135557 0.639500 5 6 0 -0.622583 -0.463632 1.000135 6 1 0 -0.426294 -1.327564 0.364331 7 1 0 -0.542465 -0.775023 2.041096 8 6 0 -3.004158 -0.861552 0.142431 9 8 0 -2.744910 -1.868914 -0.462251 10 8 0 -4.258499 -0.484318 0.455277 11 1 0 -4.862229 -1.133273 0.059155 12 1 0 -2.414072 0.710462 1.461129 13 8 0 -2.356992 1.669679 -1.248127 14 6 0 1.738628 0.247354 0.261828 15 6 0 1.976328 -0.335325 -0.984219 16 6 0 3.252529 -0.765056 -1.324396 17 6 0 4.304014 -0.625311 -0.422074 18 6 0 4.074428 -0.044673 0.819463 19 6 0 2.797643 0.395438 1.155346 20 1 0 2.626252 0.862167 2.119627 21 1 0 4.888829 0.075859 1.523721 22 1 0 5.298368 -0.961866 -0.689879 23 1 0 3.428033 -1.208454 -2.297225 24 1 0 1.165338 -0.437267 -1.695083 25 1 0 0.427776 1.373440 1.509788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4981406 0.3036563 0.2943985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.2735783165 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.23D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999480 0.032245 -0.000322 0.000104 Ang= 3.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -726.341347305 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0038 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 -0.000014187 -0.000046643 -0.000038100 2 8 0.000011865 -0.000000290 0.000078353 3 6 -0.000048441 0.000001339 -0.000023457 4 6 0.000018908 -0.000000778 -0.000007540 5 6 -0.000015074 0.000004490 0.000006678 6 1 -0.000016359 -0.000008942 0.000009889 7 1 0.000001170 0.000001416 0.000002230 8 6 -0.000005434 -0.000006779 -0.000006202 9 8 -0.000001406 0.000000827 0.000002551 10 8 -0.000001454 0.000003019 -0.000007802 11 1 -0.000002308 -0.000001134 -0.000000451 12 1 0.000003033 -0.000001102 0.000005845 13 8 0.000010181 0.000006417 0.000003780 14 6 0.000037379 0.000053714 -0.000082999 15 6 -0.000004572 0.000005832 0.000017045 16 6 0.000009948 0.000004912 0.000023519 17 6 0.000007898 0.000011211 -0.000007407 18 6 -0.000007947 -0.000009788 0.000000002 19 6 -0.000000836 -0.000009188 0.000001469 20 1 -0.000005654 -0.000001404 0.000008629 21 1 -0.000002037 -0.000002846 0.000000376 22 1 0.000000978 -0.000000957 -0.000002061 23 1 0.000001246 -0.000000750 -0.000001808 24 1 0.000015200 -0.000008320 0.000009485 25 1 0.000007903 0.000005745 0.000007977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082999 RMS 0.000019300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108495 RMS 0.000016199 Search for a local minimum. Step number 17 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -4.37D-06 DEPred=-3.44D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 2.8541D+00 1.8080D-01 Trust test= 1.27D+00 RLast= 6.03D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00094 0.00247 0.00517 0.00992 0.01767 Eigenvalues --- 0.02015 0.02311 0.02653 0.02829 0.02831 Eigenvalues --- 0.02851 0.02860 0.02865 0.02867 0.02920 Eigenvalues --- 0.03613 0.04292 0.04614 0.04796 0.05242 Eigenvalues --- 0.05534 0.05748 0.06751 0.07016 0.08682 Eigenvalues --- 0.08717 0.13101 0.15514 0.15950 0.15981 Eigenvalues --- 0.16000 0.16003 0.16053 0.17513 0.20163 Eigenvalues --- 0.21968 0.22013 0.22515 0.23384 0.24593 Eigenvalues --- 0.25355 0.26088 0.27224 0.27625 0.28167 Eigenvalues --- 0.29650 0.30665 0.31662 0.31806 0.31951 Eigenvalues --- 0.32096 0.32282 0.33287 0.33295 0.33333 Eigenvalues --- 0.33439 0.33792 0.36000 0.48884 0.50451 Eigenvalues --- 0.50535 0.50798 0.51880 0.54307 0.56654 Eigenvalues --- 0.56830 0.57901 0.99400 1.00249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.50751168D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36253 -0.47168 0.17244 -0.10103 0.00494 RFO-DIIS coefs: 0.03281 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00258216 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75108 0.00005 0.00031 0.00006 0.00038 2.75145 R2 2.90841 -0.00003 -0.00014 -0.00003 -0.00017 2.90824 R3 2.84376 -0.00005 -0.00018 0.00002 -0.00016 2.84360 R4 2.06679 0.00000 -0.00003 0.00001 -0.00002 2.06677 R5 2.55773 -0.00003 -0.00009 -0.00005 -0.00014 2.55759 R6 2.91221 0.00002 0.00002 0.00011 0.00012 2.91233 R7 2.25676 0.00001 0.00004 -0.00002 0.00003 2.25679 R8 2.88340 -0.00001 -0.00000 -0.00005 -0.00006 2.88335 R9 2.86146 -0.00001 -0.00000 -0.00003 -0.00003 2.86142 R10 2.06589 -0.00000 -0.00002 -0.00001 -0.00004 2.06585 R11 2.06071 0.00001 0.00005 -0.00003 0.00002 2.06073 R12 2.05883 -0.00000 -0.00000 0.00000 0.00000 2.05883 R13 2.27367 -0.00000 0.00000 -0.00001 -0.00000 2.27367 R14 2.54486 -0.00000 -0.00002 0.00003 0.00001 2.54486 R15 1.83464 -0.00000 0.00000 -0.00001 -0.00000 1.83463 R16 2.63794 0.00001 0.00001 0.00007 0.00008 2.63803 R17 2.63332 -0.00001 -0.00004 -0.00002 -0.00006 2.63326 R18 2.62467 -0.00002 -0.00008 -0.00001 -0.00009 2.62458 R19 2.04704 0.00002 0.00006 -0.00002 0.00005 2.04709 R20 2.63163 0.00001 0.00007 -0.00002 0.00005 2.63169 R21 2.04737 -0.00000 -0.00000 -0.00000 -0.00001 2.04736 R22 2.62615 -0.00000 -0.00005 0.00001 -0.00004 2.62611 R23 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 R24 2.62984 0.00001 0.00006 -0.00001 0.00005 2.62990 R25 2.04733 0.00000 0.00000 -0.00001 -0.00001 2.04732 R26 2.05020 -0.00001 -0.00003 -0.00000 -0.00003 2.05017 A1 1.82003 0.00000 -0.00019 0.00010 -0.00009 1.81994 A2 1.92814 0.00001 -0.00012 0.00004 -0.00008 1.92806 A3 1.86016 -0.00000 0.00011 -0.00026 -0.00015 1.86000 A4 2.01548 -0.00004 -0.00004 -0.00004 -0.00008 2.01540 A5 1.92667 0.00001 0.00016 -0.00002 0.00013 1.92680 A6 1.90606 0.00002 0.00008 0.00016 0.00025 1.90631 A7 1.95082 -0.00002 0.00001 -0.00014 -0.00014 1.95068 A8 1.90131 0.00001 -0.00000 0.00010 0.00009 1.90140 A9 2.15038 0.00001 0.00016 -0.00011 0.00005 2.15043 A10 2.23146 -0.00001 -0.00015 0.00001 -0.00015 2.23132 A11 1.79455 0.00000 -0.00001 -0.00003 -0.00004 1.79451 A12 1.93502 0.00000 -0.00036 0.00024 -0.00013 1.93489 A13 1.85806 0.00000 0.00006 0.00005 0.00012 1.85818 A14 2.00522 -0.00000 -0.00002 -0.00008 -0.00010 2.00512 A15 1.96365 0.00000 0.00015 -0.00004 0.00011 1.96376 A16 1.90003 -0.00000 0.00016 -0.00012 0.00004 1.90007 A17 1.79531 0.00000 0.00009 -0.00001 0.00008 1.79538 A18 1.92593 -0.00001 -0.00001 -0.00013 -0.00015 1.92579 A19 1.95069 0.00000 -0.00009 0.00012 0.00003 1.95072 A20 1.91059 0.00000 -0.00002 -0.00002 -0.00003 1.91055 A21 1.98605 -0.00000 0.00000 -0.00000 0.00000 1.98605 A22 1.89379 0.00000 0.00003 0.00003 0.00006 1.89385 A23 2.17778 0.00001 0.00007 -0.00007 -0.00000 2.17777 A24 1.94987 -0.00001 -0.00007 0.00006 -0.00000 1.94987 A25 2.15553 0.00000 -0.00000 0.00001 0.00001 2.15554 A26 1.87254 -0.00000 0.00001 -0.00005 -0.00004 1.87250 A27 2.11463 -0.00011 -0.00033 -0.00017 -0.00050 2.11413 A28 2.08830 0.00009 0.00030 0.00019 0.00049 2.08879 A29 2.07980 0.00001 0.00003 -0.00001 0.00002 2.07981 A30 2.09929 -0.00000 -0.00000 0.00004 0.00004 2.09933 A31 2.09159 -0.00000 -0.00001 0.00002 0.00001 2.09160 A32 2.09216 0.00000 0.00001 -0.00005 -0.00004 2.09212 A33 2.09906 -0.00001 -0.00002 -0.00005 -0.00007 2.09899 A34 2.08908 0.00000 0.00002 0.00005 0.00007 2.08915 A35 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A36 2.08984 0.00001 0.00004 0.00002 0.00005 2.08989 A37 2.09632 -0.00000 -0.00004 0.00000 -0.00004 2.09628 A38 2.09701 -0.00001 0.00000 -0.00002 -0.00002 2.09699 A39 2.09362 -0.00000 -0.00004 0.00004 -0.00000 2.09362 A40 2.09791 -0.00000 0.00002 -0.00004 -0.00001 2.09789 A41 2.09161 0.00000 0.00002 -0.00000 0.00002 2.09163 A42 2.10468 -0.00001 -0.00001 -0.00003 -0.00004 2.10464 A43 2.08928 0.00000 -0.00000 0.00000 -0.00000 2.08928 A44 2.08921 0.00001 0.00001 0.00003 0.00004 2.08925 D1 0.35025 0.00001 0.00051 0.00006 0.00058 0.35082 D2 2.52616 -0.00003 0.00028 0.00010 0.00038 2.52653 D3 -1.68831 0.00000 0.00038 0.00016 0.00054 -1.68777 D4 -0.51615 -0.00001 -0.00027 -0.00003 -0.00030 -0.51645 D5 1.52064 -0.00000 -0.00025 -0.00011 -0.00036 1.52028 D6 -2.65353 -0.00000 -0.00029 -0.00008 -0.00037 -2.65390 D7 -2.63510 0.00000 0.00003 -0.00012 -0.00009 -2.63518 D8 -0.59831 0.00000 0.00006 -0.00021 -0.00015 -0.59846 D9 1.51070 0.00000 0.00002 -0.00017 -0.00015 1.51055 D10 1.47571 -0.00001 -0.00018 -0.00029 -0.00047 1.47524 D11 -2.77069 -0.00000 -0.00016 -0.00037 -0.00053 -2.77122 D12 -0.66168 -0.00000 -0.00019 -0.00034 -0.00053 -0.66221 D13 -0.79368 0.00000 -0.00360 -0.00002 -0.00362 -0.79730 D14 2.38060 0.00001 -0.00362 -0.00018 -0.00380 2.37680 D15 1.26593 -0.00001 -0.00396 0.00011 -0.00385 1.26208 D16 -1.84297 -0.00001 -0.00398 -0.00005 -0.00403 -1.84701 D17 -2.83419 -0.00001 -0.00371 0.00018 -0.00353 -2.83772 D18 0.34009 -0.00000 -0.00373 0.00002 -0.00371 0.33638 D19 -0.03064 -0.00001 -0.00054 -0.00009 -0.00063 -0.03128 D20 3.10190 -0.00000 -0.00031 -0.00033 -0.00064 3.10126 D21 -0.30262 0.00001 0.00034 0.00009 0.00043 -0.30219 D22 -2.45424 0.00001 0.00056 0.00008 0.00064 -2.45360 D23 1.76498 0.00001 0.00053 0.00006 0.00059 1.76557 D24 2.84856 0.00000 0.00010 0.00034 0.00044 2.84900 D25 0.69694 0.00000 0.00032 0.00033 0.00065 0.69759 D26 -1.36703 0.00000 0.00028 0.00031 0.00059 -1.36643 D27 0.48838 0.00000 0.00003 -0.00007 -0.00004 0.48834 D28 -1.55931 0.00001 0.00001 0.00009 0.00010 -1.55921 D29 2.60179 0.00000 -0.00002 0.00006 0.00005 2.60184 D30 2.59242 0.00000 -0.00043 0.00016 -0.00027 2.59214 D31 0.54472 0.00001 -0.00045 0.00032 -0.00013 0.54459 D32 -1.57735 0.00000 -0.00048 0.00029 -0.00019 -1.57754 D33 -1.50359 -0.00000 -0.00010 -0.00010 -0.00020 -1.50379 D34 2.73190 0.00000 -0.00012 0.00006 -0.00006 2.73184 D35 0.60982 -0.00000 -0.00015 0.00003 -0.00011 0.60971 D36 1.49153 -0.00000 -0.00150 0.00001 -0.00148 1.49004 D37 -1.64649 -0.00000 -0.00125 -0.00025 -0.00151 -1.64800 D38 -0.53339 -0.00000 -0.00122 -0.00007 -0.00128 -0.53467 D39 2.61178 -0.00000 -0.00097 -0.00033 -0.00130 2.61047 D40 -2.75333 -0.00000 -0.00153 0.00014 -0.00139 -2.75472 D41 0.39183 -0.00000 -0.00129 -0.00012 -0.00141 0.39042 D42 3.07835 -0.00000 -0.00046 0.00042 -0.00004 3.07831 D43 -0.05972 -0.00000 -0.00022 0.00016 -0.00006 -0.05978 D44 -3.10538 0.00000 -0.00017 0.00003 -0.00014 -3.10551 D45 0.05441 -0.00001 -0.00028 -0.00025 -0.00053 0.05388 D46 0.00368 0.00000 -0.00014 0.00019 0.00005 0.00373 D47 -3.11972 -0.00001 -0.00025 -0.00009 -0.00034 -3.12005 D48 3.09678 -0.00001 0.00014 -0.00002 0.00012 3.09689 D49 -0.04981 -0.00001 0.00021 -0.00008 0.00013 -0.04968 D50 -0.01278 -0.00000 0.00012 -0.00017 -0.00005 -0.01283 D51 3.12382 -0.00000 0.00019 -0.00023 -0.00004 3.12378 D52 0.00659 -0.00000 0.00005 -0.00007 -0.00001 0.00658 D53 -3.13272 -0.00000 -0.00002 -0.00019 -0.00020 -3.13292 D54 3.12998 0.00001 0.00016 0.00021 0.00038 3.13036 D55 -0.00932 0.00000 0.00009 0.00009 0.00018 -0.00914 D56 -0.00783 -0.00000 0.00005 -0.00008 -0.00003 -0.00787 D57 3.14103 -0.00000 0.00003 -0.00012 -0.00009 3.14094 D58 3.13146 0.00000 0.00012 0.00004 0.00016 3.13163 D59 -0.00285 0.00000 0.00010 0.00000 0.00010 -0.00275 D60 -0.00121 0.00000 -0.00006 0.00010 0.00003 -0.00118 D61 -3.13197 0.00000 -0.00009 0.00006 -0.00004 -3.13201 D62 3.13310 0.00000 -0.00004 0.00014 0.00009 3.13319 D63 0.00234 0.00000 -0.00007 0.00010 0.00003 0.00237 D64 0.01160 -0.00000 -0.00002 0.00003 0.00001 0.01161 D65 -3.12500 0.00000 -0.00009 0.00009 -0.00000 -3.12500 D66 -3.14079 0.00000 0.00001 0.00007 0.00008 -3.14071 D67 0.00580 0.00000 -0.00006 0.00013 0.00006 0.00586 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009173 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-1.638397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173718 -0.011313 -0.340261 2 8 0 -0.004725 0.465483 1.023842 3 6 0 1.165482 0.492130 1.703288 4 6 0 2.286134 -0.043080 0.790711 5 6 0 1.512190 -0.770060 -0.304999 6 1 0 1.352114 -1.807522 -0.009662 7 1 0 2.008479 -0.759166 -1.274826 8 6 0 3.250112 -0.910414 1.572553 9 8 0 3.097749 -2.084459 1.787096 10 8 0 4.311170 -0.206269 2.010610 11 1 0 4.853296 -0.805920 2.548251 12 1 0 2.823202 0.831439 0.414064 13 8 0 1.260953 0.887000 2.826307 14 6 0 -1.017923 -0.820904 -0.774858 15 6 0 -1.571770 -1.794416 0.058388 16 6 0 -2.644870 -2.561020 -0.377191 17 6 0 -3.172201 -2.370126 -1.651905 18 6 0 -2.626519 -1.401589 -2.485790 19 6 0 -1.558194 -0.626513 -2.044523 20 1 0 -1.145332 0.138958 -2.693073 21 1 0 -3.036665 -1.240737 -3.475566 22 1 0 -4.008920 -2.969943 -1.989324 23 1 0 -3.072555 -3.308410 0.280293 24 1 0 -1.173299 -1.941035 1.054984 25 1 0 0.255669 0.877015 -0.972966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456006 0.000000 3 C 2.326617 1.353419 0.000000 4 C 2.396332 2.358182 1.541138 0.000000 5 C 1.538976 2.365041 2.397196 1.525802 0.000000 6 H 2.173540 2.841776 2.873574 2.150871 1.090493 7 H 2.190671 3.291903 3.338495 2.203705 1.089488 8 C 3.732484 3.576051 2.515930 1.514199 2.562279 9 O 4.168157 4.087799 3.221721 2.412204 2.935729 10 O 4.762679 4.477936 3.236905 2.369716 3.676166 11 H 5.556379 5.247919 3.999858 3.203309 4.393781 12 H 2.880799 2.915977 2.127266 1.093201 2.191028 13 O 3.466439 2.242431 1.194240 2.461645 3.551626 14 C 1.504766 2.432424 3.554227 3.738022 2.573873 15 C 2.526877 2.914597 3.927664 4.299639 3.269888 16 C 3.800895 4.253584 5.307438 5.658517 4.527018 17 C 4.298789 5.023267 6.185898 6.416770 5.130096 18 C 3.791766 4.762066 5.959347 6.059304 4.720549 19 C 2.506492 3.608405 4.766117 4.812256 3.531828 20 H 2.701517 3.901674 4.979215 4.893347 3.686683 21 H 4.652760 5.687576 6.890675 6.925871 5.564720 22 H 5.382134 6.075763 7.238492 7.478156 6.177304 23 H 4.668429 4.920032 5.867707 6.295908 5.273109 24 H 2.735871 2.675418 3.436639 3.954712 3.229951 25 H 1.093690 2.055336 2.852758 2.842520 2.176667 6 7 8 9 10 6 H 0.000000 7 H 1.769323 0.000000 8 C 2.628802 3.109999 0.000000 9 O 2.520371 3.509740 1.203172 0.000000 10 O 3.924477 4.049959 1.346684 2.247209 0.000000 11 H 4.450213 4.765615 1.879656 2.301296 0.970846 12 H 3.050862 2.458891 2.135042 3.234664 2.416577 13 O 3.912988 4.481958 2.959620 3.644633 3.341321 14 C 2.678808 3.068043 4.871804 5.009883 6.044488 15 C 2.924705 3.958204 5.130760 4.987681 6.398622 16 C 4.083958 5.070116 6.424703 6.155397 7.722236 17 C 4.845917 5.438458 7.333075 7.156857 8.607969 18 C 4.703776 4.833461 7.158644 7.175730 8.353318 19 C 3.742371 3.651190 6.023591 6.203605 7.146338 20 H 4.150508 3.572754 6.214231 6.558904 7.212297 21 H 5.620953 5.525273 8.069459 8.126408 9.228159 22 H 5.831892 6.450359 8.343990 8.096306 9.636455 23 H 4.681286 5.893551 6.884507 6.468474 8.193697 24 H 2.743903 4.116860 4.571282 4.335713 5.831126 25 H 3.055631 2.416723 4.317552 4.946280 5.149982 11 12 13 14 15 11 H 0.000000 12 H 3.370012 0.000000 13 O 3.980983 2.874478 0.000000 14 C 6.746443 4.347185 4.591144 0.000000 15 C 6.961180 5.131998 4.782854 1.395984 0.000000 16 C 8.237783 6.483415 6.116101 2.415180 1.388867 17 C 9.192206 7.103739 7.093385 2.794676 2.412037 18 C 9.035708 6.564680 6.969107 2.419104 2.782022 19 C 7.888788 5.231339 5.827804 1.393460 2.405497 20 H 8.021708 5.087543 6.067399 2.148747 3.389737 21 H 9.936142 7.332201 7.918989 3.397852 3.865398 22 H 10.188790 8.179527 8.114054 3.878061 3.393329 23 H 8.615405 7.205290 6.546980 3.394487 2.143310 24 H 6.311749 4.906058 4.130490 2.151083 1.083273 25 H 6.030706 2.918588 3.930034 2.131716 3.397023 16 17 18 19 20 16 C 0.000000 17 C 1.392629 0.000000 18 C 2.406410 1.389676 0.000000 19 C 2.775460 2.408185 1.391681 0.000000 20 H 3.860285 3.389355 2.147129 1.084904 0.000000 21 H 3.390661 2.149332 1.083397 2.147331 2.468399 22 H 2.151005 1.083388 2.148778 3.391279 4.284934 23 H 1.083417 2.150279 3.389120 3.858839 4.943626 24 H 2.145000 3.392194 3.865221 3.388666 4.286616 25 H 4.537417 4.770239 3.973371 2.588229 2.338012 21 22 23 24 25 21 H 0.000000 22 H 2.478780 0.000000 23 H 4.287545 2.478407 0.000000 24 H 4.948579 4.285698 2.465164 0.000000 25 H 4.646218 5.832563 5.492314 3.754455 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.355382 0.683689 0.663200 2 8 0 -0.292061 1.398500 -0.427588 3 6 0 -1.621252 1.147627 -0.472945 4 6 0 -1.978673 0.141490 0.638381 5 6 0 -0.622615 -0.454563 1.004303 6 1 0 -0.426321 -1.323981 0.376007 7 1 0 -0.542568 -0.756869 2.047945 8 6 0 -3.003932 -0.859947 0.149746 9 8 0 -2.744570 -1.871808 -0.447325 10 8 0 -4.258252 -0.480969 0.460575 11 1 0 -4.861892 -1.133269 0.069852 12 1 0 -2.414209 0.723470 1.454896 13 8 0 -2.356912 1.659306 -1.262373 14 6 0 1.738589 0.249468 0.260070 15 6 0 1.974900 -0.348389 -0.979081 16 6 0 3.250872 -0.781304 -1.315875 17 6 0 4.303588 -0.629578 -0.416885 18 6 0 4.075440 -0.033798 0.817697 19 6 0 2.798793 0.409457 1.150071 20 1 0 2.628462 0.887955 2.108738 21 1 0 4.890813 0.096013 1.519171 22 1 0 5.297789 -0.968726 -0.681977 23 1 0 3.425268 -1.236722 -2.283333 24 1 0 1.162841 -0.460064 -1.687296 25 1 0 0.427620 1.387053 1.497596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4982361 0.3037100 0.2944083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.2950397319 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.23D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004821 -0.000057 0.000021 Ang= 0.55 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) = -726.341347207 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0038 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 -0.000009095 -0.000011098 -0.000014265 2 8 0.000004754 -0.000009534 0.000010461 3 6 -0.000005693 0.000006652 -0.000005627 4 6 -0.000000586 0.000000354 0.000017183 5 6 -0.000003284 -0.000001344 -0.000000344 6 1 -0.000001538 -0.000003276 0.000000885 7 1 -0.000001686 -0.000001502 -0.000000751 8 6 -0.000001607 0.000004616 -0.000008730 9 8 0.000000543 -0.000003785 0.000003188 10 8 -0.000000610 -0.000002359 0.000001573 11 1 0.000003645 -0.000001165 0.000000922 12 1 0.000000121 0.000004035 0.000000778 13 8 0.000006580 0.000001372 0.000004297 14 6 0.000000454 0.000026874 -0.000030281 15 6 0.000002325 -0.000009395 0.000007911 16 6 0.000005148 0.000000453 0.000004668 17 6 -0.000000795 0.000005488 -0.000000895 18 6 -0.000000524 -0.000005088 0.000001804 19 6 0.000003555 -0.000006402 0.000007965 20 1 0.000000168 0.000002397 0.000002898 21 1 -0.000001423 -0.000000817 -0.000000702 22 1 0.000000079 -0.000000341 -0.000002559 23 1 -0.000001940 0.000002012 0.000001071 24 1 -0.000000060 0.000002320 0.000002885 25 1 0.000001469 -0.000000467 -0.000004336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030281 RMS 0.000006721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024398 RMS 0.000004138 Search for a local minimum. Step number 18 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= 9.81D-08 DEPred=-1.64D-07 R=-5.99D-01 Trust test=-5.99D-01 RLast= 1.02D-02 DXMaxT set to 8.49D-01 ITU= -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00120 0.00230 0.00516 0.00946 0.01803 Eigenvalues --- 0.02018 0.02321 0.02652 0.02804 0.02835 Eigenvalues --- 0.02850 0.02860 0.02867 0.02868 0.02921 Eigenvalues --- 0.03611 0.04291 0.04565 0.04789 0.05332 Eigenvalues --- 0.05545 0.05744 0.06761 0.07015 0.08656 Eigenvalues --- 0.08728 0.12961 0.15550 0.15950 0.15974 Eigenvalues --- 0.15997 0.16004 0.16125 0.17527 0.19910 Eigenvalues --- 0.21516 0.22012 0.22399 0.22984 0.23760 Eigenvalues --- 0.24685 0.26195 0.27243 0.27679 0.28227 Eigenvalues --- 0.29662 0.30691 0.31561 0.31746 0.31953 Eigenvalues --- 0.32087 0.32273 0.33286 0.33295 0.33334 Eigenvalues --- 0.33439 0.33667 0.35961 0.48829 0.50423 Eigenvalues --- 0.50560 0.50853 0.51896 0.54221 0.56650 Eigenvalues --- 0.56930 0.57975 0.99410 1.00248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.12909752D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13696 -0.16323 0.03735 -0.01813 0.00705 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012463 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75145 0.00001 0.00001 0.00005 0.00006 2.75151 R2 2.90824 -0.00000 -0.00000 -0.00001 -0.00002 2.90823 R3 2.84360 -0.00001 -0.00001 -0.00003 -0.00004 2.84356 R4 2.06677 0.00000 -0.00000 0.00001 0.00001 2.06678 R5 2.55759 0.00000 -0.00001 0.00001 -0.00001 2.55759 R6 2.91233 -0.00000 0.00002 -0.00003 -0.00001 2.91232 R7 2.25679 0.00001 -0.00000 0.00001 0.00001 2.25679 R8 2.88335 0.00001 -0.00000 0.00004 0.00003 2.88338 R9 2.86142 0.00000 -0.00001 0.00000 -0.00000 2.86142 R10 2.06585 0.00000 -0.00000 0.00002 0.00001 2.06586 R11 2.06073 0.00000 -0.00000 0.00001 0.00001 2.06074 R12 2.05883 -0.00000 0.00000 -0.00000 -0.00000 2.05883 R13 2.27367 0.00000 -0.00000 0.00001 0.00001 2.27367 R14 2.54486 0.00000 0.00001 -0.00001 -0.00000 2.54486 R15 1.83463 0.00000 -0.00000 0.00001 0.00000 1.83464 R16 2.63803 0.00001 0.00000 0.00002 0.00002 2.63805 R17 2.63326 -0.00001 0.00000 -0.00003 -0.00003 2.63323 R18 2.62458 -0.00000 -0.00000 -0.00001 -0.00001 2.62457 R19 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R20 2.63169 0.00000 -0.00000 0.00001 0.00001 2.63170 R21 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R22 2.62611 -0.00000 0.00000 -0.00001 -0.00001 2.62610 R23 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R24 2.62990 0.00000 -0.00000 0.00001 0.00001 2.62990 R25 2.04732 0.00000 -0.00000 0.00000 0.00000 2.04733 R26 2.05017 -0.00000 -0.00000 0.00000 -0.00000 2.05017 A1 1.81994 -0.00001 0.00000 -0.00007 -0.00007 1.81987 A2 1.92806 0.00000 0.00000 -0.00003 -0.00002 1.92804 A3 1.86000 0.00000 -0.00002 0.00006 0.00004 1.86005 A4 2.01540 0.00000 -0.00003 0.00002 -0.00000 2.01540 A5 1.92680 0.00000 0.00001 0.00001 0.00001 1.92682 A6 1.90631 -0.00000 0.00003 0.00000 0.00003 1.90634 A7 1.95068 0.00000 -0.00002 0.00004 0.00003 1.95071 A8 1.90140 -0.00000 0.00001 -0.00003 -0.00001 1.90139 A9 2.15043 0.00001 -0.00001 0.00005 0.00004 2.15047 A10 2.23132 -0.00001 -0.00001 -0.00002 -0.00003 2.23129 A11 1.79451 0.00000 -0.00001 0.00000 -0.00000 1.79451 A12 1.93489 0.00000 0.00001 0.00005 0.00006 1.93495 A13 1.85818 -0.00000 0.00002 -0.00005 -0.00003 1.85815 A14 2.00512 -0.00000 -0.00001 -0.00002 -0.00003 2.00509 A15 1.96376 0.00000 0.00000 0.00001 0.00001 1.96377 A16 1.90007 0.00000 -0.00001 0.00000 -0.00000 1.90007 A17 1.79538 0.00000 -0.00000 0.00002 0.00002 1.79540 A18 1.92579 0.00000 -0.00003 0.00002 -0.00001 1.92578 A19 1.95072 -0.00000 0.00001 -0.00003 -0.00001 1.95071 A20 1.91055 -0.00000 -0.00000 0.00000 -0.00000 1.91055 A21 1.98605 0.00000 0.00000 0.00001 0.00001 1.98606 A22 1.89385 0.00000 0.00001 -0.00002 -0.00000 1.89385 A23 2.17777 0.00000 -0.00001 0.00001 0.00001 2.17778 A24 1.94987 0.00000 0.00000 0.00001 0.00001 1.94988 A25 2.15554 -0.00000 0.00000 -0.00002 -0.00002 2.15552 A26 1.87250 0.00000 -0.00001 0.00003 0.00002 1.87252 A27 2.11413 -0.00002 -0.00004 -0.00008 -0.00012 2.11401 A28 2.08879 0.00002 0.00004 0.00007 0.00011 2.08890 A29 2.07981 0.00000 0.00000 0.00001 0.00001 2.07983 A30 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A31 2.09160 -0.00000 0.00000 -0.00000 -0.00000 2.09160 A32 2.09212 0.00000 -0.00000 0.00001 0.00000 2.09212 A33 2.09899 -0.00000 -0.00001 -0.00001 -0.00001 2.09898 A34 2.08915 0.00000 0.00001 0.00001 0.00001 2.08916 A35 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A36 2.08989 0.00000 0.00001 0.00000 0.00001 2.08990 A37 2.09628 0.00000 -0.00000 0.00001 0.00001 2.09629 A38 2.09699 -0.00000 -0.00000 -0.00002 -0.00002 2.09697 A39 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A40 2.09789 -0.00000 -0.00001 -0.00001 -0.00001 2.09788 A41 2.09163 0.00000 0.00000 0.00001 0.00001 2.09163 A42 2.10464 -0.00000 -0.00001 -0.00001 -0.00001 2.10463 A43 2.08928 -0.00000 -0.00000 -0.00002 -0.00002 2.08927 A44 2.08925 0.00000 0.00001 0.00002 0.00003 2.08928 D1 0.35082 0.00000 0.00004 0.00009 0.00014 0.35096 D2 2.52653 0.00000 0.00002 0.00006 0.00008 2.52661 D3 -1.68777 0.00000 0.00004 0.00009 0.00013 -1.68764 D4 -0.51645 0.00000 -0.00002 -0.00006 -0.00008 -0.51653 D5 1.52028 0.00000 -0.00004 -0.00004 -0.00008 1.52020 D6 -2.65390 -0.00000 -0.00003 -0.00007 -0.00010 -2.65400 D7 -2.63518 0.00000 -0.00001 0.00001 -0.00001 -2.63519 D8 -0.59846 0.00000 -0.00003 0.00003 -0.00000 -0.59846 D9 1.51055 0.00000 -0.00002 -0.00000 -0.00002 1.51052 D10 1.47524 0.00000 -0.00004 -0.00002 -0.00006 1.47518 D11 -2.77122 0.00000 -0.00005 -0.00000 -0.00006 -2.77128 D12 -0.66221 -0.00000 -0.00005 -0.00003 -0.00008 -0.66229 D13 -0.79730 0.00000 -0.00014 0.00005 -0.00008 -0.79738 D14 2.37680 0.00000 -0.00011 0.00006 -0.00004 2.37676 D15 1.26208 -0.00000 -0.00015 -0.00004 -0.00019 1.26189 D16 -1.84701 -0.00000 -0.00012 -0.00003 -0.00015 -1.84715 D17 -2.83772 -0.00000 -0.00013 -0.00001 -0.00014 -2.83786 D18 0.33638 -0.00000 -0.00011 0.00000 -0.00010 0.33628 D19 -0.03128 -0.00000 -0.00005 -0.00008 -0.00013 -0.03140 D20 3.10126 0.00000 -0.00007 -0.00004 -0.00011 3.10115 D21 -0.30219 0.00000 0.00004 0.00003 0.00006 -0.30212 D22 -2.45360 0.00000 0.00005 0.00002 0.00007 -2.45352 D23 1.76557 0.00000 0.00004 0.00002 0.00006 1.76563 D24 2.84900 -0.00000 0.00006 -0.00001 0.00005 2.84905 D25 0.69759 0.00000 0.00007 -0.00002 0.00005 0.69765 D26 -1.36643 0.00000 0.00006 -0.00002 0.00004 -1.36639 D27 0.48834 0.00000 -0.00001 0.00005 0.00003 0.48838 D28 -1.55921 -0.00000 0.00002 0.00001 0.00004 -1.55917 D29 2.60184 -0.00000 0.00001 0.00003 0.00003 2.60188 D30 2.59214 0.00000 -0.00001 0.00010 0.00009 2.59223 D31 0.54459 0.00000 0.00002 0.00007 0.00009 0.54468 D32 -1.57754 0.00000 0.00001 0.00008 0.00009 -1.57745 D33 -1.50379 0.00000 -0.00003 0.00010 0.00007 -1.50373 D34 2.73184 0.00000 0.00001 0.00006 0.00007 2.73191 D35 0.60971 0.00000 -0.00001 0.00008 0.00007 0.60978 D36 1.49004 -0.00000 -0.00013 0.00001 -0.00012 1.48992 D37 -1.64800 -0.00000 -0.00015 0.00003 -0.00012 -1.64812 D38 -0.53467 -0.00000 -0.00012 -0.00002 -0.00014 -0.53481 D39 2.61047 -0.00000 -0.00014 0.00001 -0.00014 2.61033 D40 -2.75472 0.00000 -0.00011 -0.00002 -0.00013 -2.75485 D41 0.39042 -0.00000 -0.00013 0.00001 -0.00013 0.39030 D42 3.07831 0.00000 0.00004 0.00004 0.00008 3.07839 D43 -0.05978 0.00000 0.00001 0.00006 0.00008 -0.05971 D44 -3.10551 0.00000 0.00005 -0.00003 0.00002 -3.10550 D45 0.05388 0.00000 0.00001 0.00005 0.00006 0.05394 D46 0.00373 -0.00000 0.00002 -0.00004 -0.00002 0.00372 D47 -3.12005 0.00000 -0.00001 0.00004 0.00002 -3.12003 D48 3.09689 -0.00000 -0.00005 0.00000 -0.00005 3.09685 D49 -0.04968 -0.00000 -0.00006 -0.00002 -0.00008 -0.04976 D50 -0.01283 -0.00000 -0.00002 0.00002 -0.00001 -0.01284 D51 3.12378 -0.00000 -0.00003 -0.00001 -0.00004 3.12374 D52 0.00658 0.00000 -0.00000 0.00003 0.00003 0.00661 D53 -3.13292 0.00000 -0.00002 0.00007 0.00005 -3.13288 D54 3.13036 -0.00000 0.00003 -0.00005 -0.00001 3.13035 D55 -0.00914 -0.00000 0.00001 -0.00001 0.00000 -0.00914 D56 -0.00787 -0.00000 -0.00001 0.00000 -0.00001 -0.00788 D57 3.14094 -0.00000 -0.00001 -0.00003 -0.00004 3.14091 D58 3.13163 -0.00000 0.00001 -0.00003 -0.00003 3.13160 D59 -0.00275 -0.00000 0.00001 -0.00006 -0.00005 -0.00280 D60 -0.00118 -0.00000 0.00001 -0.00003 -0.00001 -0.00120 D61 -3.13201 0.00000 0.00001 -0.00000 0.00001 -3.13200 D62 3.13319 0.00000 0.00001 -0.00000 0.00001 3.13320 D63 0.00237 0.00000 0.00001 0.00002 0.00003 0.00240 D64 0.01161 0.00000 0.00001 0.00002 0.00003 0.01164 D65 -3.12500 0.00000 0.00002 0.00004 0.00006 -3.12494 D66 -3.14071 -0.00000 0.00001 -0.00001 0.00000 -3.14071 D67 0.00586 0.00000 0.00002 0.00002 0.00004 0.00590 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-6.966954D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,5) 1.539 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5048 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3534 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5411 -DE/DX = 0.0 ! ! R7 R(3,13) 1.1942 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5258 -DE/DX = 0.0 ! ! R9 R(4,8) 1.5142 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0932 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2032 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3467 -DE/DX = 0.0 ! ! R15 R(10,11) 0.9708 -DE/DX = 0.0 ! ! R16 R(14,15) 1.396 -DE/DX = 0.0 ! ! R17 R(14,19) 1.3935 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3889 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0833 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0834 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3897 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3917 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.2748 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.4698 -DE/DX = 0.0 ! ! A3 A(2,1,25) 106.5704 -DE/DX = 0.0 ! ! A4 A(5,1,14) 115.474 -DE/DX = 0.0 ! ! A5 A(5,1,25) 110.3977 -DE/DX = 0.0 ! ! A6 A(14,1,25) 109.2234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7659 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.9423 -DE/DX = 0.0 ! ! A9 A(2,3,13) 123.2103 -DE/DX = 0.0 ! ! A10 A(4,3,13) 127.845 -DE/DX = 0.0 ! ! A11 A(3,4,5) 102.818 -DE/DX = 0.0 ! ! A12 A(3,4,8) 110.8611 -DE/DX = 0.0 ! ! A13 A(3,4,12) 106.4657 -DE/DX = 0.0 ! ! A14 A(5,4,8) 114.8851 -DE/DX = 0.0 ! ! A15 A(5,4,12) 112.515 -DE/DX = 0.0 ! ! A16 A(8,4,12) 108.8659 -DE/DX = 0.0 ! ! A17 A(1,5,4) 102.8678 -DE/DX = 0.0 ! ! A18 A(1,5,6) 110.3395 -DE/DX = 0.0 ! ! A19 A(1,5,7) 111.7681 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.4666 -DE/DX = 0.0 ! ! A21 A(4,5,7) 113.7924 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.5097 -DE/DX = 0.0 ! ! A23 A(4,8,9) 124.7771 -DE/DX = 0.0 ! ! A24 A(4,8,10) 111.719 -DE/DX = 0.0 ! ! A25 A(9,8,10) 123.5035 -DE/DX = 0.0 ! ! A26 A(8,10,11) 107.2866 -DE/DX = 0.0 ! ! A27 A(1,14,15) 121.1307 -DE/DX = 0.0 ! ! A28 A(1,14,19) 119.679 -DE/DX = 0.0 ! ! A29 A(15,14,19) 119.1646 -DE/DX = 0.0 ! ! A30 A(14,15,16) 120.2826 -DE/DX = 0.0 ! ! A31 A(14,15,24) 119.8399 -DE/DX = 0.0 ! ! A32 A(16,15,24) 119.8697 -DE/DX = 0.0 ! ! A33 A(15,16,17) 120.2634 -DE/DX = 0.0 ! ! A34 A(15,16,23) 119.6995 -DE/DX = 0.0 ! ! A35 A(17,16,23) 120.0371 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.7421 -DE/DX = 0.0 ! ! A37 A(16,17,22) 120.1079 -DE/DX = 0.0 ! ! A38 A(18,17,22) 120.1487 -DE/DX = 0.0 ! ! A39 A(17,18,19) 119.9555 -DE/DX = 0.0 ! ! A40 A(17,18,21) 120.2004 -DE/DX = 0.0 ! ! A41 A(19,18,21) 119.8413 -DE/DX = 0.0 ! ! A42 A(14,19,18) 120.5869 -DE/DX = 0.0 ! ! A43 A(14,19,20) 119.7072 -DE/DX = 0.0 ! ! A44 A(18,19,20) 119.7053 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 20.1007 -DE/DX = 0.0 ! ! D2 D(14,1,2,3) 144.7596 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -96.7023 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -29.5904 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 87.1055 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -152.0573 -DE/DX = 0.0 ! ! D7 D(14,1,5,4) -150.985 -DE/DX = 0.0 ! ! D8 D(14,1,5,6) -34.2891 -DE/DX = 0.0 ! ! D9 D(14,1,5,7) 86.5481 -DE/DX = 0.0 ! ! D10 D(25,1,5,4) 84.5249 -DE/DX = 0.0 ! ! D11 D(25,1,5,6) -158.7792 -DE/DX = 0.0 ! ! D12 D(25,1,5,7) -37.942 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) -45.6818 -DE/DX = 0.0 ! ! D14 D(2,1,14,19) 136.1808 -DE/DX = 0.0 ! ! D15 D(5,1,14,15) 72.3118 -DE/DX = 0.0 ! ! D16 D(5,1,14,19) -105.8256 -DE/DX = 0.0 ! ! D17 D(25,1,14,15) -162.5894 -DE/DX = 0.0 ! ! D18 D(25,1,14,19) 19.2732 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.7919 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 177.6892 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -17.3141 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -140.5807 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 101.1595 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 163.2356 -DE/DX = 0.0 ! ! D25 D(13,3,4,8) 39.969 -DE/DX = 0.0 ! ! D26 D(13,3,4,12) -78.2908 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 27.9799 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -89.3361 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) 149.0747 -DE/DX = 0.0 ! ! D30 D(8,4,5,1) 148.5189 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 31.2029 -DE/DX = 0.0 ! ! D32 D(8,4,5,7) -90.3864 -DE/DX = 0.0 ! ! D33 D(12,4,5,1) -86.161 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 156.523 -DE/DX = 0.0 ! ! D35 D(12,4,5,7) 34.9337 -DE/DX = 0.0 ! ! D36 D(3,4,8,9) 85.3733 -DE/DX = 0.0 ! ! D37 D(3,4,8,10) -94.4233 -DE/DX = 0.0 ! ! D38 D(5,4,8,9) -30.6344 -DE/DX = 0.0 ! ! D39 D(5,4,8,10) 149.569 -DE/DX = 0.0 ! ! D40 D(12,4,8,9) -157.8339 -DE/DX = 0.0 ! ! D41 D(12,4,8,10) 22.3696 -DE/DX = 0.0 ! ! D42 D(4,8,10,11) 176.3742 -DE/DX = 0.0 ! ! D43 D(9,8,10,11) -3.4254 -DE/DX = 0.0 ! ! D44 D(1,14,15,16) -177.9329 -DE/DX = 0.0 ! ! D45 D(1,14,15,24) 3.0873 -DE/DX = 0.0 ! ! D46 D(19,14,15,16) 0.214 -DE/DX = 0.0 ! ! D47 D(19,14,15,24) -178.7658 -DE/DX = 0.0 ! ! D48 D(1,14,19,18) 177.439 -DE/DX = 0.0 ! ! D49 D(1,14,19,20) -2.8462 -DE/DX = 0.0 ! ! D50 D(15,14,19,18) -0.7352 -DE/DX = 0.0 ! ! D51 D(15,14,19,20) 178.9796 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 0.3769 -DE/DX = 0.0 ! ! D53 D(14,15,16,23) -179.5032 -DE/DX = 0.0 ! ! D54 D(24,15,16,17) 179.3564 -DE/DX = 0.0 ! ! D55 D(24,15,16,23) -0.5237 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) -0.4507 -DE/DX = 0.0 ! ! D57 D(15,16,17,22) 179.9627 -DE/DX = 0.0 ! ! D58 D(23,16,17,18) 179.429 -DE/DX = 0.0 ! ! D59 D(23,16,17,22) -0.1576 -DE/DX = 0.0 ! ! D60 D(16,17,18,19) -0.0677 -DE/DX = 0.0 ! ! D61 D(16,17,18,21) -179.4509 -DE/DX = 0.0 ! ! D62 D(22,17,18,19) 179.5187 -DE/DX = 0.0 ! ! D63 D(22,17,18,21) 0.1355 -DE/DX = 0.0 ! ! D64 D(17,18,19,14) 0.6652 -DE/DX = 0.0 ! ! D65 D(17,18,19,20) -179.0496 -DE/DX = 0.0 ! ! D66 D(21,18,19,14) -179.9494 -DE/DX = 0.0 ! ! D67 D(21,18,19,20) 0.3358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173718 -0.011313 -0.340261 2 8 0 -0.004725 0.465483 1.023842 3 6 0 1.165482 0.492130 1.703288 4 6 0 2.286134 -0.043080 0.790711 5 6 0 1.512190 -0.770060 -0.304999 6 1 0 1.352114 -1.807522 -0.009662 7 1 0 2.008479 -0.759166 -1.274826 8 6 0 3.250112 -0.910414 1.572553 9 8 0 3.097749 -2.084459 1.787096 10 8 0 4.311170 -0.206269 2.010610 11 1 0 4.853296 -0.805920 2.548251 12 1 0 2.823202 0.831439 0.414064 13 8 0 1.260953 0.887000 2.826307 14 6 0 -1.017923 -0.820904 -0.774858 15 6 0 -1.571770 -1.794416 0.058388 16 6 0 -2.644870 -2.561020 -0.377191 17 6 0 -3.172201 -2.370126 -1.651905 18 6 0 -2.626519 -1.401589 -2.485790 19 6 0 -1.558194 -0.626513 -2.044523 20 1 0 -1.145332 0.138958 -2.693073 21 1 0 -3.036665 -1.240737 -3.475566 22 1 0 -4.008920 -2.969943 -1.989324 23 1 0 -3.072555 -3.308410 0.280293 24 1 0 -1.173299 -1.941035 1.054984 25 1 0 0.255669 0.877015 -0.972966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456006 0.000000 3 C 2.326617 1.353419 0.000000 4 C 2.396332 2.358182 1.541138 0.000000 5 C 1.538976 2.365041 2.397196 1.525802 0.000000 6 H 2.173540 2.841776 2.873574 2.150871 1.090493 7 H 2.190671 3.291903 3.338495 2.203705 1.089488 8 C 3.732484 3.576051 2.515930 1.514199 2.562279 9 O 4.168157 4.087799 3.221721 2.412204 2.935729 10 O 4.762679 4.477936 3.236905 2.369716 3.676166 11 H 5.556379 5.247919 3.999858 3.203309 4.393781 12 H 2.880799 2.915977 2.127266 1.093201 2.191028 13 O 3.466439 2.242431 1.194240 2.461645 3.551626 14 C 1.504766 2.432424 3.554227 3.738022 2.573873 15 C 2.526877 2.914597 3.927664 4.299639 3.269888 16 C 3.800895 4.253584 5.307438 5.658517 4.527018 17 C 4.298789 5.023267 6.185898 6.416770 5.130096 18 C 3.791766 4.762066 5.959347 6.059304 4.720549 19 C 2.506492 3.608405 4.766117 4.812256 3.531828 20 H 2.701517 3.901674 4.979215 4.893347 3.686683 21 H 4.652760 5.687576 6.890675 6.925871 5.564720 22 H 5.382134 6.075763 7.238492 7.478156 6.177304 23 H 4.668429 4.920032 5.867707 6.295908 5.273109 24 H 2.735871 2.675418 3.436639 3.954712 3.229951 25 H 1.093690 2.055336 2.852758 2.842520 2.176667 6 7 8 9 10 6 H 0.000000 7 H 1.769323 0.000000 8 C 2.628802 3.109999 0.000000 9 O 2.520371 3.509740 1.203172 0.000000 10 O 3.924477 4.049959 1.346684 2.247209 0.000000 11 H 4.450213 4.765615 1.879656 2.301296 0.970846 12 H 3.050862 2.458891 2.135042 3.234664 2.416577 13 O 3.912988 4.481958 2.959620 3.644633 3.341321 14 C 2.678808 3.068043 4.871804 5.009883 6.044488 15 C 2.924705 3.958204 5.130760 4.987681 6.398622 16 C 4.083958 5.070116 6.424703 6.155397 7.722236 17 C 4.845917 5.438458 7.333075 7.156857 8.607969 18 C 4.703776 4.833461 7.158644 7.175730 8.353318 19 C 3.742371 3.651190 6.023591 6.203605 7.146338 20 H 4.150508 3.572754 6.214231 6.558904 7.212297 21 H 5.620953 5.525273 8.069459 8.126408 9.228159 22 H 5.831892 6.450359 8.343990 8.096306 9.636455 23 H 4.681286 5.893551 6.884507 6.468474 8.193697 24 H 2.743903 4.116860 4.571282 4.335713 5.831126 25 H 3.055631 2.416723 4.317552 4.946280 5.149982 11 12 13 14 15 11 H 0.000000 12 H 3.370012 0.000000 13 O 3.980983 2.874478 0.000000 14 C 6.746443 4.347185 4.591144 0.000000 15 C 6.961180 5.131998 4.782854 1.395984 0.000000 16 C 8.237783 6.483415 6.116101 2.415180 1.388867 17 C 9.192206 7.103739 7.093385 2.794676 2.412037 18 C 9.035708 6.564680 6.969107 2.419104 2.782022 19 C 7.888788 5.231339 5.827804 1.393460 2.405497 20 H 8.021708 5.087543 6.067399 2.148747 3.389737 21 H 9.936142 7.332201 7.918989 3.397852 3.865398 22 H 10.188790 8.179527 8.114054 3.878061 3.393329 23 H 8.615405 7.205290 6.546980 3.394487 2.143310 24 H 6.311749 4.906058 4.130490 2.151083 1.083273 25 H 6.030706 2.918588 3.930034 2.131716 3.397023 16 17 18 19 20 16 C 0.000000 17 C 1.392629 0.000000 18 C 2.406410 1.389676 0.000000 19 C 2.775460 2.408185 1.391681 0.000000 20 H 3.860285 3.389355 2.147129 1.084904 0.000000 21 H 3.390661 2.149332 1.083397 2.147331 2.468399 22 H 2.151005 1.083388 2.148778 3.391279 4.284934 23 H 1.083417 2.150279 3.389120 3.858839 4.943626 24 H 2.145000 3.392194 3.865221 3.388666 4.286616 25 H 4.537417 4.770239 3.973371 2.588229 2.338012 21 22 23 24 25 21 H 0.000000 22 H 2.478780 0.000000 23 H 4.287545 2.478407 0.000000 24 H 4.948579 4.285698 2.465164 0.000000 25 H 4.646218 5.832563 5.492314 3.754455 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.355382 0.683689 0.663200 2 8 0 -0.292061 1.398500 -0.427588 3 6 0 -1.621252 1.147627 -0.472945 4 6 0 -1.978673 0.141490 0.638381 5 6 0 -0.622615 -0.454563 1.004303 6 1 0 -0.426321 -1.323981 0.376007 7 1 0 -0.542568 -0.756869 2.047945 8 6 0 -3.003932 -0.859947 0.149746 9 8 0 -2.744570 -1.871808 -0.447325 10 8 0 -4.258252 -0.480969 0.460575 11 1 0 -4.861892 -1.133269 0.069852 12 1 0 -2.414209 0.723470 1.454896 13 8 0 -2.356912 1.659306 -1.262373 14 6 0 1.738589 0.249468 0.260070 15 6 0 1.974900 -0.348389 -0.979081 16 6 0 3.250872 -0.781304 -1.315875 17 6 0 4.303588 -0.629578 -0.416885 18 6 0 4.075440 -0.033798 0.817697 19 6 0 2.798793 0.409457 1.150071 20 1 0 2.628462 0.887955 2.108738 21 1 0 4.890813 0.096013 1.519171 22 1 0 5.297789 -0.968726 -0.681977 23 1 0 3.425268 -1.236722 -2.283333 24 1 0 1.162841 -0.460064 -1.687296 25 1 0 0.427620 1.387053 1.497596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4982361 0.3037100 0.2944083 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19278 -19.18482 -19.13570 -19.12608 -10.32926 Alpha occ. eigenvalues -- -10.31935 -10.26202 -10.22545 -10.20425 -10.19968 Alpha occ. eigenvalues -- -10.19098 -10.18840 -10.18784 -10.18734 -10.18687 Alpha occ. eigenvalues -- -1.13505 -1.12426 -1.04819 -1.04568 -0.87980 Alpha occ. eigenvalues -- -0.84227 -0.79978 -0.76488 -0.73590 -0.68574 Alpha occ. eigenvalues -- -0.63452 -0.62641 -0.61241 -0.58203 -0.55162 Alpha occ. eigenvalues -- -0.54380 -0.51961 -0.50758 -0.48744 -0.48377 Alpha occ. eigenvalues -- -0.46759 -0.46382 -0.45704 -0.44293 -0.43905 Alpha occ. eigenvalues -- -0.43355 -0.42056 -0.41217 -0.38795 -0.38270 Alpha occ. eigenvalues -- -0.37412 -0.36168 -0.36156 -0.34852 -0.32185 Alpha occ. eigenvalues -- -0.30708 -0.29429 -0.27208 -0.26696 Alpha virt. eigenvalues -- -0.03613 -0.02955 -0.02660 -0.01537 -0.00816 Alpha virt. eigenvalues -- -0.00248 0.00530 0.01974 0.02192 0.02974 Alpha virt. eigenvalues -- 0.03711 0.04311 0.05125 0.05509 0.06309 Alpha virt. eigenvalues -- 0.06549 0.07433 0.07678 0.08350 0.08989 Alpha virt. eigenvalues -- 0.09286 0.10058 0.10534 0.10774 0.10994 Alpha virt. eigenvalues -- 0.11370 0.12013 0.12789 0.13241 0.13907 Alpha virt. eigenvalues -- 0.13941 0.14298 0.14439 0.15220 0.15692 Alpha virt. eigenvalues -- 0.15993 0.16556 0.17533 0.17834 0.18485 Alpha virt. eigenvalues -- 0.18542 0.18952 0.19423 0.19668 0.19985 Alpha virt. eigenvalues -- 0.20243 0.20645 0.20965 0.21216 0.21807 Alpha virt. eigenvalues -- 0.22088 0.22724 0.23435 0.23597 0.23954 Alpha virt. eigenvalues -- 0.24285 0.24528 0.25140 0.25872 0.26183 Alpha virt. eigenvalues -- 0.26657 0.27342 0.28385 0.28928 0.29150 Alpha virt. eigenvalues -- 0.29288 0.29604 0.30447 0.30914 0.31462 Alpha virt. eigenvalues -- 0.31541 0.31912 0.32606 0.32858 0.33375 Alpha virt. eigenvalues -- 0.33966 0.34194 0.34799 0.35152 0.37037 Alpha virt. eigenvalues -- 0.37161 0.38377 0.38655 0.39427 0.40844 Alpha virt. eigenvalues -- 0.42469 0.43299 0.44474 0.45811 0.46771 Alpha virt. eigenvalues -- 0.47782 0.48870 0.49840 0.50722 0.51511 Alpha virt. eigenvalues -- 0.51924 0.52696 0.52889 0.53262 0.53930 Alpha virt. eigenvalues -- 0.54625 0.54976 0.56085 0.56478 0.57830 Alpha virt. eigenvalues -- 0.58403 0.58960 0.60367 0.61592 0.61973 Alpha virt. eigenvalues -- 0.62489 0.63039 0.63335 0.63922 0.64220 Alpha virt. eigenvalues -- 0.64965 0.66282 0.66812 0.67270 0.67673 Alpha virt. eigenvalues -- 0.68589 0.69554 0.70308 0.70839 0.71607 Alpha virt. eigenvalues -- 0.72871 0.73819 0.74459 0.75720 0.75766 Alpha virt. eigenvalues -- 0.76468 0.77270 0.78571 0.78969 0.79639 Alpha virt. eigenvalues -- 0.80764 0.81213 0.81981 0.82311 0.82427 Alpha virt. eigenvalues -- 0.83673 0.84096 0.84839 0.86252 0.87319 Alpha virt. eigenvalues -- 0.88525 0.89933 0.91966 0.94686 0.96640 Alpha virt. eigenvalues -- 0.98548 0.98995 0.99731 1.00945 1.02733 Alpha virt. eigenvalues -- 1.04294 1.05067 1.06001 1.06646 1.08275 Alpha virt. eigenvalues -- 1.08872 1.09772 1.10516 1.11670 1.13597 Alpha virt. eigenvalues -- 1.13860 1.15047 1.15562 1.16433 1.17578 Alpha virt. eigenvalues -- 1.17860 1.18288 1.18961 1.20466 1.22338 Alpha virt. eigenvalues -- 1.22661 1.23277 1.25339 1.25740 1.26755 Alpha virt. eigenvalues -- 1.27479 1.29194 1.29717 1.30817 1.31429 Alpha virt. eigenvalues -- 1.32650 1.32959 1.33812 1.34634 1.35591 Alpha virt. eigenvalues -- 1.38078 1.39169 1.40320 1.42849 1.44478 Alpha virt. eigenvalues -- 1.45867 1.47290 1.47883 1.49811 1.50967 Alpha virt. eigenvalues -- 1.51856 1.52130 1.53475 1.54854 1.57031 Alpha virt. eigenvalues -- 1.58124 1.58691 1.61267 1.62155 1.62916 Alpha virt. eigenvalues -- 1.64795 1.66078 1.66277 1.67955 1.69754 Alpha virt. eigenvalues -- 1.72673 1.74266 1.75388 1.75895 1.77451 Alpha virt. eigenvalues -- 1.78891 1.82994 1.84944 1.85938 1.86895 Alpha virt. eigenvalues -- 1.91105 1.91575 1.93610 1.93953 1.95148 Alpha virt. eigenvalues -- 1.97836 1.98947 2.01135 2.04674 2.08229 Alpha virt. eigenvalues -- 2.10571 2.14218 2.16985 2.17582 2.20110 Alpha virt. eigenvalues -- 2.22057 2.22813 2.25966 2.28436 2.30795 Alpha virt. eigenvalues -- 2.32798 2.33549 2.36273 2.37437 2.39869 Alpha virt. eigenvalues -- 2.42007 2.44082 2.46370 2.52333 2.52851 Alpha virt. eigenvalues -- 2.56230 2.58112 2.59378 2.61450 2.62809 Alpha virt. eigenvalues -- 2.65268 2.65889 2.66459 2.68900 2.70415 Alpha virt. eigenvalues -- 2.73023 2.74487 2.76115 2.77719 2.80988 Alpha virt. eigenvalues -- 2.82935 2.83370 2.84996 2.85949 2.87720 Alpha virt. eigenvalues -- 2.89519 2.90821 2.92708 2.93286 2.94419 Alpha virt. eigenvalues -- 2.95852 2.98830 3.02345 3.05607 3.07524 Alpha virt. eigenvalues -- 3.10238 3.11282 3.13632 3.15291 3.17165 Alpha virt. eigenvalues -- 3.20279 3.22851 3.25725 3.27864 3.28306 Alpha virt. eigenvalues -- 3.28672 3.29908 3.30575 3.31338 3.32912 Alpha virt. eigenvalues -- 3.34354 3.35271 3.36903 3.37959 3.41018 Alpha virt. eigenvalues -- 3.41364 3.42968 3.43908 3.44945 3.46366 Alpha virt. eigenvalues -- 3.47498 3.47560 3.48026 3.50810 3.53757 Alpha virt. eigenvalues -- 3.54135 3.54625 3.56505 3.56797 3.57809 Alpha virt. eigenvalues -- 3.59231 3.60453 3.61631 3.63470 3.64132 Alpha virt. eigenvalues -- 3.66178 3.67606 3.68828 3.70105 3.71837 Alpha virt. eigenvalues -- 3.72627 3.74308 3.75232 3.76277 3.76585 Alpha virt. eigenvalues -- 3.77926 3.82066 3.82774 3.86548 3.87885 Alpha virt. eigenvalues -- 3.88652 3.89617 3.92264 3.93517 3.94197 Alpha virt. eigenvalues -- 3.96304 3.97712 3.99982 4.06202 4.10305 Alpha virt. eigenvalues -- 4.13080 4.21420 4.25724 4.29568 4.30914 Alpha virt. eigenvalues -- 4.35833 4.46655 4.53145 4.55525 4.59265 Alpha virt. eigenvalues -- 4.67105 4.82438 4.89380 4.97384 5.05406 Alpha virt. eigenvalues -- 5.08320 5.11448 5.23116 5.25112 5.29453 Alpha virt. eigenvalues -- 5.42888 5.53811 5.75036 5.79849 6.10556 Alpha virt. eigenvalues -- 6.17441 6.74361 6.79292 6.82195 6.84365 Alpha virt. eigenvalues -- 6.85913 6.95230 6.95598 6.99500 7.05098 Alpha virt. eigenvalues -- 7.08078 7.11978 7.13773 7.14332 7.18731 Alpha virt. eigenvalues -- 7.21345 7.24102 7.29301 7.35725 7.42884 Alpha virt. eigenvalues -- 7.50097 23.65587 23.87908 23.93927 23.99556 Alpha virt. eigenvalues -- 24.03091 24.04713 24.08421 24.09630 24.10713 Alpha virt. eigenvalues -- 24.14179 24.21369 49.92950 50.00357 50.03110 Alpha virt. eigenvalues -- 50.06798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 15.102196 0.034732 -0.669665 1.197165 -2.147974 -0.033414 2 O 0.034732 8.121371 0.185848 0.026607 -0.006510 -0.005686 3 C -0.669665 0.185848 5.281422 -0.559601 0.561787 0.022510 4 C 1.197165 0.026607 -0.559601 8.029740 -1.451384 -0.112747 5 C -2.147974 -0.006510 0.561787 -1.451384 7.334991 0.488053 6 H -0.033414 -0.005686 0.022510 -0.112747 0.488053 0.497761 7 H -0.072641 0.004714 0.006843 -0.044284 0.442701 -0.031087 8 C 0.244042 -0.002148 0.058612 -0.679380 0.075693 0.017550 9 O 0.041507 -0.001536 -0.045718 0.049903 -0.001734 0.002717 10 O 0.019273 -0.000512 -0.075147 0.161258 -0.053022 0.000581 11 H -0.003916 0.000111 0.005728 -0.079500 0.011918 -0.000072 12 H 0.010408 -0.000399 -0.024275 0.384830 -0.054150 0.006023 13 O 0.024625 0.006882 0.326495 0.107333 -0.058108 0.000454 14 C -9.007184 0.154254 0.325772 -1.296567 1.272330 -0.017576 15 C -3.124137 -0.079574 0.081713 -0.001193 0.531666 -0.046958 16 C 0.146295 0.065646 -0.069413 0.140008 -0.005345 -0.017118 17 C -0.026936 0.003738 0.015756 0.002374 0.038782 0.001898 18 C -0.850163 -0.005086 -0.002816 -0.097961 0.058740 0.001686 19 C 4.555658 -0.045654 0.009130 0.157939 -0.435510 0.053333 20 H 0.017201 -0.000120 0.001244 -0.000392 0.003473 0.000067 21 H 0.005432 0.000014 0.000006 0.000030 0.000085 0.000003 22 H 0.000315 0.000003 -0.000027 0.000015 -0.000431 0.000000 23 H -0.001228 0.000002 0.000051 -0.000357 0.000318 0.000032 24 H 0.028704 0.001059 -0.000429 0.007840 -0.006420 0.000527 25 H 0.675399 -0.054575 -0.010374 0.059166 -0.062275 0.005583 7 8 9 10 11 12 1 C -0.072641 0.244042 0.041507 0.019273 -0.003916 0.010408 2 O 0.004714 -0.002148 -0.001536 -0.000512 0.000111 -0.000399 3 C 0.006843 0.058612 -0.045718 -0.075147 0.005728 -0.024275 4 C -0.044284 -0.679380 0.049903 0.161258 -0.079500 0.384830 5 C 0.442701 0.075693 -0.001734 -0.053022 0.011918 -0.054150 6 H -0.031087 0.017550 0.002717 0.000581 -0.000072 0.006023 7 H 0.568059 0.004865 -0.002313 0.000174 -0.000024 -0.010511 8 C 0.004865 5.620628 0.389329 0.229187 0.057665 0.027856 9 O -0.002313 0.389329 8.123818 -0.097433 0.023086 0.001220 10 O 0.000174 0.229187 -0.097433 7.934313 0.245822 -0.002135 11 H -0.000024 0.057665 0.023086 0.245822 0.440887 0.000616 12 H -0.010511 0.027856 0.001220 -0.002135 0.000616 0.553322 13 O -0.000667 -0.038712 -0.004579 0.003906 -0.000521 -0.004887 14 C 0.019143 -0.364966 -0.056561 -0.001491 -0.001558 -0.015258 15 C 0.035333 -0.068662 0.014592 0.001533 -0.000342 -0.012151 16 C -0.000294 -0.005061 0.000071 0.000195 -0.000050 -0.001858 17 C 0.000191 0.001376 0.000134 -0.000002 0.000000 0.000128 18 C 0.000552 -0.005662 -0.000669 -0.000022 -0.000000 0.000451 19 C -0.037802 0.077761 -0.001533 0.000122 0.000181 0.011924 20 H -0.000004 0.000094 -0.000002 -0.000000 -0.000000 0.000009 21 H -0.000002 0.000009 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000004 0.000000 0.000000 -0.000000 0.000000 23 H -0.000002 0.000015 0.000002 0.000000 0.000000 0.000000 24 H 0.000022 -0.000768 -0.000552 -0.000015 -0.000001 -0.000007 25 H -0.008775 0.005227 -0.000269 0.000014 0.000001 0.001687 13 14 15 16 17 18 1 C 0.024625 -9.007184 -3.124137 0.146295 -0.026936 -0.850163 2 O 0.006882 0.154254 -0.079574 0.065646 0.003738 -0.005086 3 C 0.326495 0.325772 0.081713 -0.069413 0.015756 -0.002816 4 C 0.107333 -1.296567 -0.001193 0.140008 0.002374 -0.097961 5 C -0.058108 1.272330 0.531666 -0.005345 0.038782 0.058740 6 H 0.000454 -0.017576 -0.046958 -0.017118 0.001898 0.001686 7 H -0.000667 0.019143 0.035333 -0.000294 0.000191 0.000552 8 C -0.038712 -0.364966 -0.068662 -0.005061 0.001376 -0.005662 9 O -0.004579 -0.056561 0.014592 0.000071 0.000134 -0.000669 10 O 0.003906 -0.001491 0.001533 0.000195 -0.000002 -0.000022 11 H -0.000521 -0.001558 -0.000342 -0.000050 0.000000 -0.000000 12 H -0.004887 -0.015258 -0.012151 -0.001858 0.000128 0.000451 13 O 8.091285 0.004933 -0.036018 -0.001151 -0.000635 0.000789 14 C 0.004933 18.110431 2.562524 -0.306421 -0.862108 1.240725 15 C -0.036018 2.562524 11.306771 -1.620978 0.249591 -0.184596 16 C -0.001151 -0.306421 -1.620978 8.159272 0.119557 0.516767 17 C -0.000635 -0.862108 0.249591 0.119557 5.417928 0.136993 18 C 0.000789 1.240725 -0.184596 0.516767 0.136993 6.279847 19 C 0.009840 -6.445698 -3.775176 -1.070896 0.602156 -1.183579 20 H 0.000002 -0.112915 -0.015040 -0.000904 0.019609 -0.066255 21 H -0.000000 0.008973 -0.008949 0.020339 -0.060927 0.404752 22 H 0.000000 -0.005972 0.029038 -0.077307 0.441429 -0.071427 23 H -0.000001 0.040219 -0.053330 0.417628 -0.084508 0.024592 24 H -0.000446 -0.034734 0.386798 -0.108912 0.023365 -0.016246 25 H 0.001330 -0.405231 -0.113864 0.006013 -0.000375 0.000785 19 20 21 22 23 24 1 C 4.555658 0.017201 0.005432 0.000315 -0.001228 0.028704 2 O -0.045654 -0.000120 0.000014 0.000003 0.000002 0.001059 3 C 0.009130 0.001244 0.000006 -0.000027 0.000051 -0.000429 4 C 0.157939 -0.000392 0.000030 0.000015 -0.000357 0.007840 5 C -0.435510 0.003473 0.000085 -0.000431 0.000318 -0.006420 6 H 0.053333 0.000067 0.000003 0.000000 0.000032 0.000527 7 H -0.037802 -0.000004 -0.000002 0.000000 -0.000002 0.000022 8 C 0.077761 0.000094 0.000009 -0.000004 0.000015 -0.000768 9 O -0.001533 -0.000002 -0.000000 0.000000 0.000002 -0.000552 10 O 0.000122 -0.000000 -0.000000 0.000000 0.000000 -0.000015 11 H 0.000181 -0.000000 0.000000 -0.000000 0.000000 -0.000001 12 H 0.011924 0.000009 0.000000 0.000000 0.000000 -0.000007 13 O 0.009840 0.000002 -0.000000 0.000000 -0.000001 -0.000446 14 C -6.445698 -0.112915 0.008973 -0.005972 0.040219 -0.034734 15 C -3.775176 -0.015040 -0.008949 0.029038 -0.053330 0.386798 16 C -1.070896 -0.000904 0.020339 -0.077307 0.417628 -0.108912 17 C 0.602156 0.019609 -0.060927 0.441429 -0.084508 0.023365 18 C -1.183579 -0.066255 0.404752 -0.071427 0.024592 -0.016246 19 C 13.275623 0.484141 -0.033083 0.021468 -0.006158 0.060412 20 H 0.484141 0.589927 -0.006148 -0.000434 0.000102 -0.000389 21 H -0.033083 -0.006148 0.587434 -0.005600 -0.000406 0.000096 22 H 0.021468 -0.000434 -0.005600 0.587026 -0.005568 -0.000399 23 H -0.006158 0.000102 -0.000406 -0.005568 0.583832 -0.005643 24 H 0.060412 -0.000389 0.000096 -0.000399 -0.005643 0.554907 25 H 0.188742 0.007803 -0.000065 -0.000004 0.000028 -0.000047 25 1 C 0.675399 2 O -0.054575 3 C -0.010374 4 C 0.059166 5 C -0.062275 6 H 0.005583 7 H -0.008775 8 C 0.005227 9 O -0.000269 10 O 0.000014 11 H 0.000001 12 H 0.001687 13 O 0.001330 14 C -0.405231 15 C -0.113864 16 C 0.006013 17 C -0.000375 18 C 0.000785 19 C 0.188742 20 H 0.007803 21 H -0.000065 22 H -0.000004 23 H 0.000028 24 H -0.000047 25 H 0.604968 Mulliken charges: 1 1 C -0.165694 2 O -0.403179 3 C 0.574547 4 C -0.000840 5 C -0.537672 6 H 0.165881 7 H 0.125809 8 C 0.355454 9 O -0.433479 10 O -0.366599 11 H 0.299968 12 H 0.127157 13 O -0.432147 14 C 1.194935 15 C -0.058592 16 C -0.306081 17 C -0.039514 18 C -0.182198 19 C -0.473341 20 H 0.078931 21 H 0.088008 22 H 0.087878 23 H 0.090380 24 H 0.111279 25 H 0.099109 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066585 2 O -0.403179 3 C 0.574547 4 C 0.126317 5 C -0.245982 8 C 0.355454 9 O -0.433479 10 O -0.066630 13 O -0.432147 14 C 1.194935 15 C 0.052687 16 C -0.215702 17 C 0.048364 18 C -0.094191 19 C -0.394410 Electronic spatial extent (au): = 3751.5306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6712 Y= -1.3518 Z= 3.6644 Tot= 4.2483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1884 YY= -96.1780 ZZ= -84.0551 XY= 3.5060 XZ= -5.3938 YZ= 6.2303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2854 YY= -10.7042 ZZ= 1.4188 XY= 3.5060 XZ= -5.3938 YZ= 6.2303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.3459 YYY= 5.8408 ZZZ= 1.6638 XYY= -5.7431 XXY= -39.3485 XXZ= 7.9649 XZZ= 2.0352 YZZ= -4.0958 YYZ= 11.3853 XYZ= 4.1870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3318.5980 YYYY= -588.4471 ZZZZ= -466.2335 XXXY= 132.7357 XXXZ= 27.3788 YYYX= 11.0647 YYYZ= 3.0162 ZZZX= -7.3975 ZZZY= 16.6934 XXYY= -782.8290 XXZZ= -726.7890 YYZZ= -177.5045 XXYZ= 44.0062 YYXZ= -31.7248 ZZXY= 8.2226 N-N= 9.532950397319D+02 E-N=-3.604018343861D+03 KE= 7.235846271086D+02 B after Tr= -0.054564 -0.136391 0.317737 Rot= 0.993522 -0.094126 -0.040519 -0.049115 Ang= -13.05 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 C,4,B7,5,A6,1,D5,0 O,8,B8,4,A7,5,D6,0 O,8,B9,4,A8,5,D7,0 H,10,B10,8,A9,4,D8,0 H,4,B11,5,A10,1,D9,0 O,3,B12,2,A11,1,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 C,15,B15,14,A14,1,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 H,19,B19,18,A18,17,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,15,D19,0 H,16,B22,15,A21,14,D20,0 H,15,B23,14,A22,1,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.45600647 B2=1.35341896 B3=1.5411381 B4=1.5389758 B5=1.09049307 B6=1.08948804 B7=1.5141987 B8=1.20317243 B9=1.34668442 B10=0.97084555 B11=1.0932015 B12=1.19423964 B13=1.50476629 B14=1.39598351 B15=1.38886718 B16=1.39262905 B17=1.38967564 B18=1.39168115 B19=1.0849036 B20=1.0833971 B21=1.08338819 B22=1.08341725 B23=1.08327318 B24=1.09368955 A1=111.76591851 A2=108.94232501 A3=104.2747514 A4=110.33953067 A5=111.76810977 A6=114.88511443 A7=124.77712493 A8=111.71904531 A9=107.28660491 A10=112.51498257 A11=123.21029607 A12=110.46978574 A13=121.13067157 A14=120.28257217 A15=120.26335751 A16=119.74208905 A17=119.95545585 A18=119.70532121 A19=120.20037539 A20=120.10793539 A21=119.69945862 A22=119.83987697 A23=106.57036344 D1=-1.79194079 D2=20.10072867 D3=87.10552242 D4=-152.05730002 D5=148.51893237 D6=-30.6343977 D7=149.56904371 D8=176.37419906 D9=-86.16098012 D10=177.68921175 D11=144.75960868 D12=-45.68178708 D13=-177.93287075 D14=0.37691148 D15=-0.45068846 D16=-0.06774635 D17=-179.04958458 D18=-179.45086065 D19=179.96274021 D20=-179.50315445 D21=3.08732081 D22=-96.70234079 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C11H10O4\ESSELMAN\21-Ju l-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H10O4 lactone\\0,1\C,0.1 737182975,-0.0113130547,-0.3402614221\O,-0.0047252695,0.465482902,1.02 38420705\C,1.1654823521,0.4921303184,1.7032881011\C,2.2861338832,-0.04 30802325,0.7907112835\C,1.5121897472,-0.7700602431,-0.3049994961\H,1.3 521137196,-1.8075217155,-0.0096615737\H,2.0084785414,-0.7591657542,-1. 2748257378\C,3.2501116478,-0.9104141438,1.5725529894\O,3.0977486634,-2 .0844587929,1.7870957249\O,4.311169725,-0.2062685434,2.0106096854\H,4. 8532959493,-0.805920122,2.548251036\H,2.8232017206,0.8314393633,0.4140 640644\O,1.2609526164,0.8870001554,2.8263070506\C,-1.0179230301,-0.820 9043046,-0.7748583962\C,-1.5717704574,-1.7944156113,0.0583875004\C,-2. 6448696011,-2.5610196194,-0.3771909256\C,-3.1722008424,-2.370126477,-1 .6519054939\C,-2.6265185689,-1.4015888117,-2.4857903926\C,-1.558194188 3,-0.6265127041,-2.0445234981\H,-1.1453321573,0.1389576013,-2.69307262 55\H,-3.0366645205,-1.2407373192,-3.475566309\H,-4.0089201031,-2.96994 30344,-1.9893235423\H,-3.0725552862,-3.3084099039,0.2802934146\H,-1.17 32990821,-1.9410347425,1.0549837917\H,0.2556686121,0.8770148846,-0.972 9655018\\Version=ES64L-G16RevC.01\State=1-A\HF=-726.3413472\RMSD=3.540 e-09\RMSF=6.721e-06\Dipole=0.2666289,-0.2042306,-1.6373078\Quadrupole= 7.2173819,-4.4866144,-2.7307675,4.7270725,2.7322175,-5.5440158\PG=C01 [X(C11H10O4)]\\@ The archive entry for this job was punched. ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 7 hours 23 minutes 11.4 seconds. Elapsed time: 0 days 0 hours 27 minutes 53.4 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 20:16:57 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/395167/Gau-2850668.chk" ---------------- C11H10O4 lactone ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1737182975,-0.0113130547,-0.3402614221 O,0,-0.0047252695,0.465482902,1.0238420705 C,0,1.1654823521,0.4921303184,1.7032881011 C,0,2.2861338832,-0.0430802325,0.7907112835 C,0,1.5121897472,-0.7700602431,-0.3049994961 H,0,1.3521137196,-1.8075217155,-0.0096615737 H,0,2.0084785414,-0.7591657542,-1.2748257378 C,0,3.2501116478,-0.9104141438,1.5725529894 O,0,3.0977486634,-2.0844587929,1.7870957249 O,0,4.311169725,-0.2062685434,2.0106096854 H,0,4.8532959493,-0.805920122,2.548251036 H,0,2.8232017206,0.8314393633,0.4140640644 O,0,1.2609526164,0.8870001554,2.8263070506 C,0,-1.0179230301,-0.8209043046,-0.7748583962 C,0,-1.5717704574,-1.7944156113,0.0583875004 C,0,-2.6448696011,-2.5610196194,-0.3771909256 C,0,-3.1722008424,-2.370126477,-1.6519054939 C,0,-2.6265185689,-1.4015888117,-2.4857903926 C,0,-1.5581941883,-0.6265127041,-2.0445234981 H,0,-1.1453321573,0.1389576013,-2.6930726255 H,0,-3.0366645205,-1.2407373192,-3.475566309 H,0,-4.0089201031,-2.9699430344,-1.9893235423 H,0,-3.0725552862,-3.3084099039,0.2802934146 H,0,-1.1732990821,-1.9410347425,1.0549837917 H,0,0.2556686121,0.8770148846,-0.9729655018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.539 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5048 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3534 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5411 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.1942 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5258 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.5142 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0932 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2032 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3467 calculate D2E/DX2 analytically ! ! R15 R(10,11) 0.9708 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.396 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.3935 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3889 calculate D2E/DX2 analytically ! ! R19 R(15,24) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3926 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0834 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3897 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.0834 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3917 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.2748 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.4698 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 106.5704 calculate D2E/DX2 analytically ! ! A4 A(5,1,14) 115.474 calculate D2E/DX2 analytically ! ! A5 A(5,1,25) 110.3977 calculate D2E/DX2 analytically ! ! A6 A(14,1,25) 109.2234 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7659 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 108.9423 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 123.2103 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 127.845 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 102.818 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 110.8611 calculate D2E/DX2 analytically ! ! A13 A(3,4,12) 106.4657 calculate D2E/DX2 analytically ! ! A14 A(5,4,8) 114.8851 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 112.515 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 108.8659 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 102.8678 calculate D2E/DX2 analytically ! ! A18 A(1,5,6) 110.3395 calculate D2E/DX2 analytically ! ! A19 A(1,5,7) 111.7681 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 109.4666 calculate D2E/DX2 analytically ! ! A21 A(4,5,7) 113.7924 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 108.5097 calculate D2E/DX2 analytically ! ! A23 A(4,8,9) 124.7771 calculate D2E/DX2 analytically ! ! A24 A(4,8,10) 111.719 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 123.5035 calculate D2E/DX2 analytically ! ! A26 A(8,10,11) 107.2866 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 121.1307 calculate D2E/DX2 analytically ! ! A28 A(1,14,19) 119.679 calculate D2E/DX2 analytically ! ! A29 A(15,14,19) 119.1646 calculate D2E/DX2 analytically ! ! A30 A(14,15,16) 120.2826 calculate D2E/DX2 analytically ! ! A31 A(14,15,24) 119.8399 calculate D2E/DX2 analytically ! ! A32 A(16,15,24) 119.8697 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 120.2634 calculate D2E/DX2 analytically ! ! A34 A(15,16,23) 119.6995 calculate D2E/DX2 analytically ! ! A35 A(17,16,23) 120.0371 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.7421 calculate D2E/DX2 analytically ! ! A37 A(16,17,22) 120.1079 calculate D2E/DX2 analytically ! ! A38 A(18,17,22) 120.1487 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 119.9555 calculate D2E/DX2 analytically ! ! A40 A(17,18,21) 120.2004 calculate D2E/DX2 analytically ! ! A41 A(19,18,21) 119.8413 calculate D2E/DX2 analytically ! ! A42 A(14,19,18) 120.5869 calculate D2E/DX2 analytically ! ! A43 A(14,19,20) 119.7072 calculate D2E/DX2 analytically ! ! A44 A(18,19,20) 119.7053 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 20.1007 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,3) 144.7596 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) -96.7023 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -29.5904 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 87.1055 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -152.0573 calculate D2E/DX2 analytically ! ! D7 D(14,1,5,4) -150.985 calculate D2E/DX2 analytically ! ! D8 D(14,1,5,6) -34.2891 calculate D2E/DX2 analytically ! ! D9 D(14,1,5,7) 86.5481 calculate D2E/DX2 analytically ! ! D10 D(25,1,5,4) 84.5249 calculate D2E/DX2 analytically ! ! D11 D(25,1,5,6) -158.7792 calculate D2E/DX2 analytically ! ! D12 D(25,1,5,7) -37.942 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,15) -45.6818 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,19) 136.1808 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,15) 72.3118 calculate D2E/DX2 analytically ! ! D16 D(5,1,14,19) -105.8256 calculate D2E/DX2 analytically ! ! D17 D(25,1,14,15) -162.5894 calculate D2E/DX2 analytically ! ! D18 D(25,1,14,19) 19.2732 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -1.7919 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 177.6892 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -17.3141 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -140.5807 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 101.1595 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 163.2356 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,8) 39.969 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,12) -78.2908 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 27.9799 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -89.3361 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) 149.0747 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,1) 148.5189 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 31.2029 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,7) -90.3864 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,1) -86.161 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) 156.523 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,7) 34.9337 calculate D2E/DX2 analytically ! ! D36 D(3,4,8,9) 85.3733 calculate D2E/DX2 analytically ! ! D37 D(3,4,8,10) -94.4233 calculate D2E/DX2 analytically ! ! D38 D(5,4,8,9) -30.6344 calculate D2E/DX2 analytically ! ! D39 D(5,4,8,10) 149.569 calculate D2E/DX2 analytically ! ! D40 D(12,4,8,9) -157.8339 calculate D2E/DX2 analytically ! ! D41 D(12,4,8,10) 22.3696 calculate D2E/DX2 analytically ! ! D42 D(4,8,10,11) 176.3742 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,11) -3.4254 calculate D2E/DX2 analytically ! ! D44 D(1,14,15,16) -177.9329 calculate D2E/DX2 analytically ! ! D45 D(1,14,15,24) 3.0873 calculate D2E/DX2 analytically ! ! D46 D(19,14,15,16) 0.214 calculate D2E/DX2 analytically ! ! D47 D(19,14,15,24) -178.7658 calculate D2E/DX2 analytically ! ! D48 D(1,14,19,18) 177.439 calculate D2E/DX2 analytically ! ! D49 D(1,14,19,20) -2.8462 calculate D2E/DX2 analytically ! ! D50 D(15,14,19,18) -0.7352 calculate D2E/DX2 analytically ! ! D51 D(15,14,19,20) 178.9796 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,17) 0.3769 calculate D2E/DX2 analytically ! ! D53 D(14,15,16,23) -179.5032 calculate D2E/DX2 analytically ! ! D54 D(24,15,16,17) 179.3564 calculate D2E/DX2 analytically ! ! D55 D(24,15,16,23) -0.5237 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,18) -0.4507 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,22) 179.9627 calculate D2E/DX2 analytically ! ! D58 D(23,16,17,18) 179.429 calculate D2E/DX2 analytically ! ! D59 D(23,16,17,22) -0.1576 calculate D2E/DX2 analytically ! ! D60 D(16,17,18,19) -0.0677 calculate D2E/DX2 analytically ! ! D61 D(16,17,18,21) -179.4509 calculate D2E/DX2 analytically ! ! D62 D(22,17,18,19) 179.5187 calculate D2E/DX2 analytically ! ! D63 D(22,17,18,21) 0.1355 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,14) 0.6652 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,20) -179.0496 calculate D2E/DX2 analytically ! ! D66 D(21,18,19,14) -179.9494 calculate D2E/DX2 analytically ! ! D67 D(21,18,19,20) 0.3358 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 0.173718 -0.011313 -0.340261 2 8 0 -0.004725 0.465483 1.023842 3 6 0 1.165482 0.492130 1.703288 4 6 0 2.286134 -0.043080 0.790711 5 6 0 1.512190 -0.770060 -0.304999 6 1 0 1.352114 -1.807522 -0.009662 7 1 0 2.008479 -0.759166 -1.274826 8 6 0 3.250112 -0.910414 1.572553 9 8 0 3.097749 -2.084459 1.787096 10 8 0 4.311170 -0.206269 2.010610 11 1 0 4.853296 -0.805920 2.548251 12 1 0 2.823202 0.831439 0.414064 13 8 0 1.260953 0.887000 2.826307 14 6 0 -1.017923 -0.820904 -0.774858 15 6 0 -1.571770 -1.794416 0.058388 16 6 0 -2.644870 -2.561020 -0.377191 17 6 0 -3.172201 -2.370126 -1.651905 18 6 0 -2.626519 -1.401589 -2.485790 19 6 0 -1.558194 -0.626513 -2.044523 20 1 0 -1.145332 0.138958 -2.693073 21 1 0 -3.036665 -1.240737 -3.475566 22 1 0 -4.008920 -2.969943 -1.989324 23 1 0 -3.072555 -3.308410 0.280293 24 1 0 -1.173299 -1.941035 1.054984 25 1 0 0.255669 0.877015 -0.972966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456006 0.000000 3 C 2.326617 1.353419 0.000000 4 C 2.396332 2.358182 1.541138 0.000000 5 C 1.538976 2.365041 2.397196 1.525802 0.000000 6 H 2.173540 2.841776 2.873574 2.150871 1.090493 7 H 2.190671 3.291903 3.338495 2.203705 1.089488 8 C 3.732484 3.576051 2.515930 1.514199 2.562279 9 O 4.168157 4.087799 3.221721 2.412204 2.935729 10 O 4.762679 4.477936 3.236905 2.369716 3.676166 11 H 5.556379 5.247919 3.999858 3.203309 4.393781 12 H 2.880799 2.915977 2.127266 1.093201 2.191028 13 O 3.466439 2.242431 1.194240 2.461645 3.551626 14 C 1.504766 2.432424 3.554227 3.738022 2.573873 15 C 2.526877 2.914597 3.927664 4.299639 3.269888 16 C 3.800895 4.253584 5.307438 5.658517 4.527018 17 C 4.298789 5.023267 6.185898 6.416770 5.130096 18 C 3.791766 4.762066 5.959347 6.059304 4.720549 19 C 2.506492 3.608405 4.766117 4.812256 3.531828 20 H 2.701517 3.901674 4.979215 4.893347 3.686683 21 H 4.652760 5.687576 6.890675 6.925871 5.564720 22 H 5.382134 6.075763 7.238492 7.478156 6.177304 23 H 4.668429 4.920032 5.867707 6.295908 5.273109 24 H 2.735871 2.675418 3.436639 3.954712 3.229951 25 H 1.093690 2.055336 2.852758 2.842520 2.176667 6 7 8 9 10 6 H 0.000000 7 H 1.769323 0.000000 8 C 2.628802 3.109999 0.000000 9 O 2.520371 3.509740 1.203172 0.000000 10 O 3.924477 4.049959 1.346684 2.247209 0.000000 11 H 4.450213 4.765615 1.879656 2.301296 0.970846 12 H 3.050862 2.458891 2.135042 3.234664 2.416577 13 O 3.912988 4.481958 2.959620 3.644633 3.341321 14 C 2.678808 3.068043 4.871804 5.009883 6.044488 15 C 2.924705 3.958204 5.130760 4.987681 6.398622 16 C 4.083958 5.070116 6.424703 6.155397 7.722236 17 C 4.845917 5.438458 7.333075 7.156857 8.607969 18 C 4.703776 4.833461 7.158644 7.175730 8.353318 19 C 3.742371 3.651190 6.023591 6.203605 7.146338 20 H 4.150508 3.572754 6.214231 6.558904 7.212297 21 H 5.620953 5.525273 8.069459 8.126408 9.228159 22 H 5.831892 6.450359 8.343990 8.096306 9.636455 23 H 4.681286 5.893551 6.884507 6.468474 8.193697 24 H 2.743903 4.116860 4.571282 4.335713 5.831126 25 H 3.055631 2.416723 4.317552 4.946280 5.149982 11 12 13 14 15 11 H 0.000000 12 H 3.370012 0.000000 13 O 3.980983 2.874478 0.000000 14 C 6.746443 4.347185 4.591144 0.000000 15 C 6.961180 5.131998 4.782854 1.395984 0.000000 16 C 8.237783 6.483415 6.116101 2.415180 1.388867 17 C 9.192206 7.103739 7.093385 2.794676 2.412037 18 C 9.035708 6.564680 6.969107 2.419104 2.782022 19 C 7.888788 5.231339 5.827804 1.393460 2.405497 20 H 8.021708 5.087543 6.067399 2.148747 3.389737 21 H 9.936142 7.332201 7.918989 3.397852 3.865398 22 H 10.188790 8.179527 8.114054 3.878061 3.393329 23 H 8.615405 7.205290 6.546980 3.394487 2.143310 24 H 6.311749 4.906058 4.130490 2.151083 1.083273 25 H 6.030706 2.918588 3.930034 2.131716 3.397023 16 17 18 19 20 16 C 0.000000 17 C 1.392629 0.000000 18 C 2.406410 1.389676 0.000000 19 C 2.775460 2.408185 1.391681 0.000000 20 H 3.860285 3.389355 2.147129 1.084904 0.000000 21 H 3.390661 2.149332 1.083397 2.147331 2.468399 22 H 2.151005 1.083388 2.148778 3.391279 4.284934 23 H 1.083417 2.150279 3.389120 3.858839 4.943626 24 H 2.145000 3.392194 3.865221 3.388666 4.286616 25 H 4.537417 4.770239 3.973371 2.588229 2.338012 21 22 23 24 25 21 H 0.000000 22 H 2.478780 0.000000 23 H 4.287545 2.478407 0.000000 24 H 4.948579 4.285698 2.465164 0.000000 25 H 4.646218 5.832563 5.492314 3.754455 0.000000 Stoichiometry C11H10O4 Framework group C1[X(C11H10O4)] Deg. of freedom 69 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 0.355382 0.683689 0.663200 2 8 0 -0.292061 1.398500 -0.427588 3 6 0 -1.621252 1.147627 -0.472945 4 6 0 -1.978673 0.141490 0.638381 5 6 0 -0.622615 -0.454563 1.004303 6 1 0 -0.426321 -1.323981 0.376007 7 1 0 -0.542568 -0.756869 2.047945 8 6 0 -3.003932 -0.859947 0.149746 9 8 0 -2.744570 -1.871808 -0.447325 10 8 0 -4.258252 -0.480969 0.460575 11 1 0 -4.861892 -1.133269 0.069852 12 1 0 -2.414209 0.723470 1.454896 13 8 0 -2.356912 1.659306 -1.262373 14 6 0 1.738589 0.249468 0.260070 15 6 0 1.974900 -0.348389 -0.979081 16 6 0 3.250872 -0.781304 -1.315875 17 6 0 4.303588 -0.629578 -0.416885 18 6 0 4.075440 -0.033798 0.817697 19 6 0 2.798793 0.409457 1.150071 20 1 0 2.628462 0.887955 2.108738 21 1 0 4.890813 0.096013 1.519171 22 1 0 5.297789 -0.968726 -0.681977 23 1 0 3.425268 -1.236722 -2.283333 24 1 0 1.162841 -0.460064 -1.687296 25 1 0 0.427620 1.387053 1.497596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4982361 0.3037100 0.2944083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 495 symmetry adapted cartesian basis functions of A symmetry. There are 465 symmetry adapted basis functions of A symmetry. 465 basis functions, 710 primitive gaussians, 495 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 953.2950397319 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 465 RedAO= T EigKep= 1.23D-06 NBF= 465 NBsUse= 465 1.00D-06 EigRej= -1.00D+00 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395167/Gau-2850668.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) = -726.341347207 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 465 NBasis= 465 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 465 NOA= 54 NOB= 54 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.17934961D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 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=5930399844. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.85D-14 1.28D-09 XBig12= 1.63D+02 5.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.85D-14 1.28D-09 XBig12= 4.00D+01 9.48D-01. 75 vectors produced by pass 2 Test12= 2.85D-14 1.28D-09 XBig12= 6.02D-01 1.02D-01. 75 vectors produced by pass 3 Test12= 2.85D-14 1.28D-09 XBig12= 3.94D-03 6.57D-03. 75 vectors produced by pass 4 Test12= 2.85D-14 1.28D-09 XBig12= 1.45D-05 3.16D-04. 72 vectors produced by pass 5 Test12= 2.85D-14 1.28D-09 XBig12= 2.82D-08 1.15D-05. 25 vectors produced by pass 6 Test12= 2.85D-14 1.28D-09 XBig12= 3.83D-11 4.71D-07. 3 vectors produced by pass 7 Test12= 2.85D-14 1.28D-09 XBig12= 4.50D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 78 vectors. Isotropic polarizability for W= 0.000000 138.31 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19278 -19.18482 -19.13570 -19.12608 -10.32926 Alpha occ. eigenvalues -- -10.31935 -10.26202 -10.22545 -10.20425 -10.19968 Alpha occ. eigenvalues -- -10.19098 -10.18840 -10.18784 -10.18734 -10.18687 Alpha occ. eigenvalues -- -1.13505 -1.12426 -1.04819 -1.04568 -0.87980 Alpha occ. eigenvalues -- -0.84227 -0.79978 -0.76488 -0.73590 -0.68574 Alpha occ. eigenvalues -- -0.63452 -0.62641 -0.61241 -0.58203 -0.55162 Alpha occ. eigenvalues -- -0.54380 -0.51961 -0.50758 -0.48744 -0.48377 Alpha occ. eigenvalues -- -0.46759 -0.46382 -0.45704 -0.44293 -0.43905 Alpha occ. eigenvalues -- -0.43355 -0.42056 -0.41217 -0.38795 -0.38270 Alpha occ. eigenvalues -- -0.37412 -0.36168 -0.36156 -0.34852 -0.32185 Alpha occ. eigenvalues -- -0.30708 -0.29429 -0.27208 -0.26696 Alpha virt. eigenvalues -- -0.03613 -0.02955 -0.02660 -0.01537 -0.00816 Alpha virt. eigenvalues -- -0.00248 0.00530 0.01974 0.02192 0.02974 Alpha virt. eigenvalues -- 0.03711 0.04311 0.05125 0.05509 0.06309 Alpha virt. eigenvalues -- 0.06549 0.07433 0.07678 0.08350 0.08989 Alpha virt. eigenvalues -- 0.09286 0.10058 0.10534 0.10774 0.10994 Alpha virt. eigenvalues -- 0.11370 0.12013 0.12789 0.13241 0.13907 Alpha virt. eigenvalues -- 0.13941 0.14298 0.14439 0.15220 0.15692 Alpha virt. eigenvalues -- 0.15993 0.16556 0.17533 0.17834 0.18485 Alpha virt. eigenvalues -- 0.18542 0.18952 0.19423 0.19668 0.19985 Alpha virt. eigenvalues -- 0.20243 0.20645 0.20965 0.21216 0.21807 Alpha virt. eigenvalues -- 0.22088 0.22724 0.23435 0.23597 0.23954 Alpha virt. eigenvalues -- 0.24285 0.24528 0.25140 0.25872 0.26183 Alpha virt. eigenvalues -- 0.26657 0.27342 0.28385 0.28928 0.29150 Alpha virt. eigenvalues -- 0.29288 0.29604 0.30447 0.30914 0.31462 Alpha virt. eigenvalues -- 0.31541 0.31912 0.32606 0.32858 0.33375 Alpha virt. eigenvalues -- 0.33966 0.34194 0.34799 0.35152 0.37037 Alpha virt. eigenvalues -- 0.37161 0.38377 0.38655 0.39427 0.40844 Alpha virt. eigenvalues -- 0.42469 0.43299 0.44474 0.45811 0.46771 Alpha virt. eigenvalues -- 0.47782 0.48870 0.49840 0.50722 0.51511 Alpha virt. eigenvalues -- 0.51924 0.52696 0.52889 0.53262 0.53930 Alpha virt. eigenvalues -- 0.54625 0.54976 0.56085 0.56478 0.57830 Alpha virt. eigenvalues -- 0.58403 0.58960 0.60367 0.61592 0.61973 Alpha virt. eigenvalues -- 0.62489 0.63039 0.63335 0.63922 0.64220 Alpha virt. eigenvalues -- 0.64965 0.66282 0.66812 0.67270 0.67673 Alpha virt. eigenvalues -- 0.68589 0.69554 0.70308 0.70839 0.71607 Alpha virt. eigenvalues -- 0.72871 0.73819 0.74459 0.75720 0.75766 Alpha virt. eigenvalues -- 0.76468 0.77270 0.78571 0.78969 0.79639 Alpha virt. eigenvalues -- 0.80764 0.81213 0.81981 0.82311 0.82427 Alpha virt. eigenvalues -- 0.83673 0.84096 0.84839 0.86252 0.87319 Alpha virt. eigenvalues -- 0.88525 0.89933 0.91966 0.94686 0.96640 Alpha virt. eigenvalues -- 0.98548 0.98995 0.99731 1.00945 1.02733 Alpha virt. eigenvalues -- 1.04294 1.05067 1.06001 1.06646 1.08275 Alpha virt. eigenvalues -- 1.08872 1.09772 1.10516 1.11670 1.13597 Alpha virt. eigenvalues -- 1.13860 1.15047 1.15562 1.16433 1.17578 Alpha virt. eigenvalues -- 1.17860 1.18288 1.18961 1.20466 1.22338 Alpha virt. eigenvalues -- 1.22661 1.23277 1.25339 1.25740 1.26755 Alpha virt. eigenvalues -- 1.27479 1.29194 1.29717 1.30817 1.31429 Alpha virt. eigenvalues -- 1.32650 1.32959 1.33812 1.34634 1.35591 Alpha virt. eigenvalues -- 1.38078 1.39169 1.40320 1.42849 1.44478 Alpha virt. eigenvalues -- 1.45867 1.47290 1.47883 1.49811 1.50967 Alpha virt. eigenvalues -- 1.51856 1.52130 1.53475 1.54854 1.57031 Alpha virt. eigenvalues -- 1.58124 1.58691 1.61267 1.62155 1.62916 Alpha virt. eigenvalues -- 1.64795 1.66078 1.66277 1.67955 1.69754 Alpha virt. eigenvalues -- 1.72673 1.74266 1.75388 1.75895 1.77451 Alpha virt. eigenvalues -- 1.78891 1.82994 1.84944 1.85938 1.86895 Alpha virt. eigenvalues -- 1.91105 1.91575 1.93610 1.93953 1.95148 Alpha virt. eigenvalues -- 1.97836 1.98947 2.01135 2.04674 2.08229 Alpha virt. eigenvalues -- 2.10571 2.14218 2.16985 2.17582 2.20110 Alpha virt. eigenvalues -- 2.22057 2.22813 2.25966 2.28436 2.30795 Alpha virt. eigenvalues -- 2.32798 2.33549 2.36273 2.37437 2.39869 Alpha virt. eigenvalues -- 2.42007 2.44082 2.46370 2.52333 2.52851 Alpha virt. eigenvalues -- 2.56230 2.58112 2.59378 2.61450 2.62809 Alpha virt. eigenvalues -- 2.65268 2.65889 2.66459 2.68900 2.70415 Alpha virt. eigenvalues -- 2.73023 2.74487 2.76115 2.77719 2.80988 Alpha virt. eigenvalues -- 2.82935 2.83370 2.84996 2.85949 2.87720 Alpha virt. eigenvalues -- 2.89519 2.90821 2.92708 2.93286 2.94419 Alpha virt. eigenvalues -- 2.95852 2.98830 3.02345 3.05607 3.07524 Alpha virt. eigenvalues -- 3.10238 3.11282 3.13632 3.15291 3.17165 Alpha virt. eigenvalues -- 3.20279 3.22851 3.25725 3.27864 3.28306 Alpha virt. eigenvalues -- 3.28672 3.29908 3.30575 3.31338 3.32912 Alpha virt. eigenvalues -- 3.34354 3.35271 3.36903 3.37959 3.41018 Alpha virt. eigenvalues -- 3.41364 3.42968 3.43908 3.44945 3.46366 Alpha virt. eigenvalues -- 3.47498 3.47560 3.48026 3.50810 3.53757 Alpha virt. eigenvalues -- 3.54135 3.54625 3.56505 3.56797 3.57809 Alpha virt. eigenvalues -- 3.59231 3.60453 3.61631 3.63470 3.64132 Alpha virt. eigenvalues -- 3.66178 3.67606 3.68828 3.70105 3.71837 Alpha virt. eigenvalues -- 3.72627 3.74308 3.75232 3.76277 3.76585 Alpha virt. eigenvalues -- 3.77926 3.82066 3.82774 3.86548 3.87885 Alpha virt. eigenvalues -- 3.88652 3.89617 3.92264 3.93517 3.94197 Alpha virt. eigenvalues -- 3.96304 3.97712 3.99982 4.06202 4.10305 Alpha virt. eigenvalues -- 4.13080 4.21420 4.25724 4.29568 4.30914 Alpha virt. eigenvalues -- 4.35833 4.46655 4.53145 4.55525 4.59265 Alpha virt. eigenvalues -- 4.67105 4.82438 4.89380 4.97384 5.05406 Alpha virt. eigenvalues -- 5.08320 5.11448 5.23116 5.25112 5.29453 Alpha virt. eigenvalues -- 5.42888 5.53811 5.75036 5.79849 6.10556 Alpha virt. eigenvalues -- 6.17441 6.74361 6.79292 6.82195 6.84365 Alpha virt. eigenvalues -- 6.85913 6.95230 6.95598 6.99500 7.05098 Alpha virt. eigenvalues -- 7.08078 7.11978 7.13773 7.14332 7.18731 Alpha virt. eigenvalues -- 7.21345 7.24102 7.29301 7.35725 7.42884 Alpha virt. eigenvalues -- 7.50097 23.65587 23.87908 23.93927 23.99556 Alpha virt. eigenvalues -- 24.03091 24.04713 24.08421 24.09630 24.10713 Alpha virt. eigenvalues -- 24.14179 24.21369 49.92950 50.00357 50.03110 Alpha virt. eigenvalues -- 50.06798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 15.102197 0.034732 -0.669665 1.197166 -2.147974 -0.033414 2 O 0.034732 8.121371 0.185848 0.026607 -0.006510 -0.005686 3 C -0.669665 0.185848 5.281422 -0.559601 0.561787 0.022510 4 C 1.197166 0.026607 -0.559601 8.029741 -1.451385 -0.112747 5 C -2.147974 -0.006510 0.561787 -1.451385 7.334991 0.488053 6 H -0.033414 -0.005686 0.022510 -0.112747 0.488053 0.497761 7 H -0.072641 0.004714 0.006843 -0.044284 0.442701 -0.031087 8 C 0.244042 -0.002148 0.058612 -0.679380 0.075693 0.017550 9 O 0.041507 -0.001536 -0.045718 0.049903 -0.001734 0.002717 10 O 0.019273 -0.000512 -0.075147 0.161258 -0.053022 0.000581 11 H -0.003916 0.000111 0.005728 -0.079500 0.011918 -0.000072 12 H 0.010408 -0.000399 -0.024275 0.384830 -0.054150 0.006023 13 O 0.024625 0.006882 0.326495 0.107333 -0.058108 0.000454 14 C -9.007184 0.154254 0.325772 -1.296567 1.272331 -0.017576 15 C -3.124137 -0.079574 0.081713 -0.001193 0.531666 -0.046958 16 C 0.146295 0.065646 -0.069413 0.140008 -0.005345 -0.017118 17 C -0.026936 0.003738 0.015756 0.002374 0.038782 0.001898 18 C -0.850163 -0.005086 -0.002816 -0.097961 0.058740 0.001686 19 C 4.555658 -0.045654 0.009130 0.157939 -0.435510 0.053333 20 H 0.017201 -0.000120 0.001244 -0.000392 0.003473 0.000067 21 H 0.005432 0.000014 0.000006 0.000030 0.000085 0.000003 22 H 0.000315 0.000003 -0.000027 0.000015 -0.000431 0.000000 23 H -0.001228 0.000002 0.000051 -0.000357 0.000318 0.000032 24 H 0.028704 0.001059 -0.000429 0.007840 -0.006420 0.000527 25 H 0.675399 -0.054575 -0.010374 0.059166 -0.062275 0.005583 7 8 9 10 11 12 1 C -0.072641 0.244042 0.041507 0.019273 -0.003916 0.010408 2 O 0.004714 -0.002148 -0.001536 -0.000512 0.000111 -0.000399 3 C 0.006843 0.058612 -0.045718 -0.075147 0.005728 -0.024275 4 C -0.044284 -0.679380 0.049903 0.161258 -0.079500 0.384830 5 C 0.442701 0.075693 -0.001734 -0.053022 0.011918 -0.054150 6 H -0.031087 0.017550 0.002717 0.000581 -0.000072 0.006023 7 H 0.568059 0.004865 -0.002313 0.000174 -0.000024 -0.010511 8 C 0.004865 5.620628 0.389329 0.229187 0.057665 0.027856 9 O -0.002313 0.389329 8.123817 -0.097433 0.023086 0.001220 10 O 0.000174 0.229187 -0.097433 7.934313 0.245822 -0.002135 11 H -0.000024 0.057665 0.023086 0.245822 0.440887 0.000616 12 H -0.010511 0.027856 0.001220 -0.002135 0.000616 0.553322 13 O -0.000667 -0.038712 -0.004579 0.003906 -0.000521 -0.004887 14 C 0.019143 -0.364966 -0.056561 -0.001491 -0.001558 -0.015258 15 C 0.035333 -0.068662 0.014592 0.001533 -0.000342 -0.012151 16 C -0.000294 -0.005061 0.000071 0.000195 -0.000050 -0.001858 17 C 0.000191 0.001376 0.000134 -0.000002 0.000000 0.000128 18 C 0.000552 -0.005662 -0.000669 -0.000022 -0.000000 0.000451 19 C -0.037802 0.077761 -0.001533 0.000122 0.000181 0.011924 20 H -0.000004 0.000094 -0.000002 -0.000000 -0.000000 0.000009 21 H -0.000002 0.000009 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000004 0.000000 0.000000 -0.000000 0.000000 23 H -0.000002 0.000015 0.000002 0.000000 0.000000 0.000000 24 H 0.000022 -0.000768 -0.000552 -0.000015 -0.000001 -0.000007 25 H -0.008775 0.005227 -0.000269 0.000014 0.000001 0.001687 13 14 15 16 17 18 1 C 0.024625 -9.007184 -3.124137 0.146295 -0.026936 -0.850163 2 O 0.006882 0.154254 -0.079574 0.065646 0.003738 -0.005086 3 C 0.326495 0.325772 0.081713 -0.069413 0.015756 -0.002816 4 C 0.107333 -1.296567 -0.001193 0.140008 0.002374 -0.097961 5 C -0.058108 1.272331 0.531666 -0.005345 0.038782 0.058740 6 H 0.000454 -0.017576 -0.046958 -0.017118 0.001898 0.001686 7 H -0.000667 0.019143 0.035333 -0.000294 0.000191 0.000552 8 C -0.038712 -0.364966 -0.068662 -0.005061 0.001376 -0.005662 9 O -0.004579 -0.056561 0.014592 0.000071 0.000134 -0.000669 10 O 0.003906 -0.001491 0.001533 0.000195 -0.000002 -0.000022 11 H -0.000521 -0.001558 -0.000342 -0.000050 0.000000 -0.000000 12 H -0.004887 -0.015258 -0.012151 -0.001858 0.000128 0.000451 13 O 8.091285 0.004933 -0.036018 -0.001151 -0.000635 0.000789 14 C 0.004933 18.110432 2.562525 -0.306421 -0.862108 1.240725 15 C -0.036018 2.562525 11.306771 -1.620978 0.249591 -0.184596 16 C -0.001151 -0.306421 -1.620978 8.159272 0.119557 0.516768 17 C -0.000635 -0.862108 0.249591 0.119557 5.417928 0.136993 18 C 0.000789 1.240725 -0.184596 0.516768 0.136993 6.279847 19 C 0.009840 -6.445699 -3.775176 -1.070896 0.602156 -1.183580 20 H 0.000002 -0.112915 -0.015040 -0.000904 0.019609 -0.066255 21 H -0.000000 0.008973 -0.008949 0.020339 -0.060927 0.404752 22 H 0.000000 -0.005972 0.029038 -0.077307 0.441429 -0.071427 23 H -0.000001 0.040219 -0.053330 0.417628 -0.084508 0.024592 24 H -0.000446 -0.034734 0.386798 -0.108912 0.023365 -0.016246 25 H 0.001330 -0.405231 -0.113864 0.006013 -0.000374 0.000785 19 20 21 22 23 24 1 C 4.555658 0.017201 0.005432 0.000315 -0.001228 0.028704 2 O -0.045654 -0.000120 0.000014 0.000003 0.000002 0.001059 3 C 0.009130 0.001244 0.000006 -0.000027 0.000051 -0.000429 4 C 0.157939 -0.000392 0.000030 0.000015 -0.000357 0.007840 5 C -0.435510 0.003473 0.000085 -0.000431 0.000318 -0.006420 6 H 0.053333 0.000067 0.000003 0.000000 0.000032 0.000527 7 H -0.037802 -0.000004 -0.000002 0.000000 -0.000002 0.000022 8 C 0.077761 0.000094 0.000009 -0.000004 0.000015 -0.000768 9 O -0.001533 -0.000002 -0.000000 0.000000 0.000002 -0.000552 10 O 0.000122 -0.000000 -0.000000 0.000000 0.000000 -0.000015 11 H 0.000181 -0.000000 0.000000 -0.000000 0.000000 -0.000001 12 H 0.011924 0.000009 0.000000 0.000000 0.000000 -0.000007 13 O 0.009840 0.000002 -0.000000 0.000000 -0.000001 -0.000446 14 C -6.445699 -0.112915 0.008973 -0.005972 0.040219 -0.034734 15 C -3.775176 -0.015040 -0.008949 0.029038 -0.053330 0.386798 16 C -1.070896 -0.000904 0.020339 -0.077307 0.417628 -0.108912 17 C 0.602156 0.019609 -0.060927 0.441429 -0.084508 0.023365 18 C -1.183580 -0.066255 0.404752 -0.071427 0.024592 -0.016246 19 C 13.275624 0.484141 -0.033083 0.021468 -0.006158 0.060412 20 H 0.484141 0.589927 -0.006148 -0.000434 0.000102 -0.000389 21 H -0.033083 -0.006148 0.587434 -0.005600 -0.000406 0.000096 22 H 0.021468 -0.000434 -0.005600 0.587026 -0.005568 -0.000399 23 H -0.006158 0.000102 -0.000406 -0.005568 0.583832 -0.005643 24 H 0.060412 -0.000389 0.000096 -0.000399 -0.005643 0.554907 25 H 0.188742 0.007803 -0.000065 -0.000004 0.000028 -0.000047 25 1 C 0.675399 2 O -0.054575 3 C -0.010374 4 C 0.059166 5 C -0.062275 6 H 0.005583 7 H -0.008775 8 C 0.005227 9 O -0.000269 10 O 0.000014 11 H 0.000001 12 H 0.001687 13 O 0.001330 14 C -0.405231 15 C -0.113864 16 C 0.006013 17 C -0.000374 18 C 0.000785 19 C 0.188742 20 H 0.007803 21 H -0.000065 22 H -0.000004 23 H 0.000028 24 H -0.000047 25 H 0.604968 Mulliken charges: 1 1 C -0.165694 2 O -0.403179 3 C 0.574547 4 C -0.000840 5 C -0.537672 6 H 0.165881 7 H 0.125809 8 C 0.355454 9 O -0.433479 10 O -0.366599 11 H 0.299968 12 H 0.127157 13 O -0.432147 14 C 1.194935 15 C -0.058592 16 C -0.306081 17 C -0.039514 18 C -0.182198 19 C -0.473342 20 H 0.078931 21 H 0.088008 22 H 0.087878 23 H 0.090380 24 H 0.111279 25 H 0.099109 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066585 2 O -0.403179 3 C 0.574547 4 C 0.126317 5 C -0.245982 8 C 0.355454 9 O -0.433479 10 O -0.066631 13 O -0.432147 14 C 1.194935 15 C 0.052687 16 C -0.215701 17 C 0.048364 18 C -0.094191 19 C -0.394411 APT charges: 1 1 C 0.588758 2 O -0.909340 3 C 1.281750 4 C -0.174720 5 C 0.012152 6 H 0.038966 7 H 0.002735 8 C 1.175512 9 O -0.731680 10 O -0.724149 11 H 0.295415 12 H 0.017849 13 O -0.799517 14 C -0.010239 15 C -0.065376 16 C -0.015565 17 C -0.036785 18 C -0.026428 19 C -0.049810 20 H 0.034903 21 H 0.029772 22 H 0.034163 23 H 0.032306 24 H 0.054781 25 H -0.055451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.533307 2 O -0.909340 3 C 1.281750 4 C -0.156871 5 C 0.053853 8 C 1.175512 9 O -0.731680 10 O -0.428734 13 O -0.799517 14 C -0.010239 15 C -0.010596 16 C 0.016741 17 C -0.002622 18 C 0.003344 19 C -0.014908 Electronic spatial extent (au): = 3751.5306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6712 Y= -1.3518 Z= 3.6644 Tot= 4.2483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1884 YY= -96.1780 ZZ= -84.0550 XY= 3.5060 XZ= -5.3938 YZ= 6.2303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2854 YY= -10.7042 ZZ= 1.4188 XY= 3.5060 XZ= -5.3938 YZ= 6.2303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.3459 YYY= 5.8407 ZZZ= 1.6638 XYY= -5.7431 XXY= -39.3485 XXZ= 7.9649 XZZ= 2.0352 YZZ= -4.0958 YYZ= 11.3853 XYZ= 4.1870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3318.5980 YYYY= -588.4471 ZZZZ= -466.2335 XXXY= 132.7357 XXXZ= 27.3788 YYYX= 11.0647 YYYZ= 3.0162 ZZZX= -7.3975 ZZZY= 16.6934 XXYY= -782.8290 XXZZ= -726.7890 YYZZ= -177.5045 XXYZ= 44.0062 YYXZ= -31.7248 ZZXY= 8.2226 N-N= 9.532950397319D+02 E-N=-3.604018345641D+03 KE= 7.235846275788D+02 Exact polarizability: 184.725 -8.414 106.900 4.304 9.918 123.307 Approx polarizability: 244.175 -18.141 170.722 9.915 24.103 208.818 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 --- -3.4151 -1.2230 -0.0008 -0.0003 0.0005 5.4068 Low frequencies --- 24.2917 40.7550 46.0216 Diagonal vibrational polarizability: 45.3057437 50.7444240 37.9375956 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 -- 24.2602 40.7547 46.0213 Red. masses -- 4.2200 5.7801 8.8614 Frc consts -- 0.0015 0.0057 0.0111 IR Inten -- 0.6661 0.6648 2.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 0.00 0.14 0.06 -0.00 0.09 -0.06 2 8 -0.01 -0.01 -0.07 -0.02 0.10 0.05 -0.01 0.03 -0.09 3 6 -0.01 -0.03 -0.06 -0.01 0.05 0.03 -0.01 0.03 -0.06 4 6 0.01 0.02 -0.01 -0.01 0.06 0.04 -0.01 0.07 -0.02 5 6 0.02 0.04 -0.00 0.00 0.16 0.16 0.00 0.10 0.01 6 1 0.02 0.03 0.02 0.05 0.09 0.28 0.02 0.07 0.05 7 1 0.03 0.08 0.01 -0.03 0.29 0.20 0.01 0.16 0.02 8 6 -0.00 -0.00 0.07 0.12 -0.05 -0.03 0.04 0.02 -0.02 9 8 -0.01 -0.04 0.13 0.28 -0.06 0.05 0.07 0.22 -0.35 10 8 0.01 0.02 0.06 0.06 -0.13 -0.21 0.05 -0.31 0.42 11 1 -0.00 0.00 0.11 0.16 -0.19 -0.25 0.07 -0.33 0.42 12 1 0.03 0.06 -0.03 -0.13 0.04 -0.02 -0.02 0.08 -0.04 13 8 -0.01 -0.08 -0.09 -0.01 0.02 0.01 -0.03 0.01 -0.05 14 6 0.00 0.04 -0.03 -0.03 0.06 0.01 -0.01 0.04 -0.02 15 6 0.06 0.22 -0.11 -0.12 0.04 0.01 -0.00 -0.00 0.00 16 6 0.06 0.20 -0.08 -0.16 -0.06 -0.03 -0.01 -0.08 0.06 17 6 -0.00 -0.02 0.03 -0.13 -0.15 -0.05 -0.04 -0.12 0.09 18 6 -0.06 -0.21 0.11 -0.04 -0.13 -0.05 -0.04 -0.07 0.06 19 6 -0.05 -0.18 0.08 0.00 -0.02 -0.01 -0.03 0.01 0.01 20 1 -0.10 -0.32 0.15 0.07 -0.01 -0.01 -0.03 0.05 -0.01 21 1 -0.11 -0.38 0.20 -0.01 -0.20 -0.07 -0.06 -0.09 0.09 22 1 -0.00 -0.05 0.06 -0.16 -0.24 -0.08 -0.05 -0.19 0.13 23 1 0.11 0.34 -0.14 -0.23 -0.08 -0.03 -0.01 -0.12 0.07 24 1 0.11 0.40 -0.19 -0.15 0.11 0.03 0.01 0.02 -0.02 25 1 -0.01 0.08 -0.07 0.06 0.18 0.02 -0.00 0.13 -0.09 4 5 6 A A A Frequencies -- 80.3474 123.2702 154.3595 Red. masses -- 7.5559 4.6257 7.1634 Frc consts -- 0.0287 0.0414 0.1006 IR Inten -- 2.1311 1.1810 2.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.19 0.01 0.06 0.03 -0.03 -0.05 0.01 2 8 -0.07 -0.04 -0.19 -0.03 0.22 0.15 0.08 0.07 0.02 3 6 -0.11 0.08 0.06 0.01 0.01 -0.00 0.06 0.15 -0.11 4 6 0.02 -0.02 0.02 0.07 -0.09 -0.08 -0.06 0.08 -0.19 5 6 0.07 -0.00 -0.12 0.10 -0.08 -0.22 -0.11 0.01 -0.12 6 1 0.03 0.02 -0.17 0.15 0.07 -0.41 -0.12 0.02 -0.15 7 1 0.17 -0.03 -0.14 0.13 -0.32 -0.29 -0.21 -0.06 -0.13 8 6 0.04 -0.04 0.02 0.00 -0.05 -0.01 -0.03 -0.06 0.01 9 8 0.06 -0.08 0.09 -0.09 -0.10 0.03 0.03 -0.18 0.21 10 8 0.03 -0.01 -0.07 0.04 0.03 0.05 -0.04 -0.20 0.11 11 1 0.04 -0.03 -0.07 -0.02 0.05 0.12 0.01 -0.41 0.37 12 1 0.04 -0.11 0.09 0.15 -0.14 0.00 -0.06 0.09 -0.20 13 8 -0.24 0.25 0.29 0.01 -0.07 -0.06 0.17 0.35 -0.08 14 6 0.02 0.05 -0.14 0.02 0.15 -0.02 -0.03 -0.09 0.04 15 6 0.12 -0.02 -0.09 -0.02 0.09 0.00 -0.03 -0.08 0.03 16 6 0.13 -0.10 0.07 -0.06 -0.07 0.04 -0.01 0.02 -0.01 17 6 0.05 -0.12 0.17 -0.07 -0.16 0.06 0.00 0.08 -0.03 18 6 -0.04 -0.03 0.11 -0.01 -0.04 0.01 -0.01 0.01 -0.01 19 6 -0.05 0.05 -0.05 0.03 0.12 -0.03 -0.03 -0.08 0.03 20 1 -0.12 0.11 -0.09 0.06 0.17 -0.05 -0.04 -0.11 0.05 21 1 -0.10 -0.03 0.18 -0.01 -0.09 0.02 -0.00 0.05 -0.02 22 1 0.06 -0.20 0.29 -0.11 -0.31 0.11 0.03 0.17 -0.07 23 1 0.21 -0.17 0.11 -0.10 -0.15 0.07 -0.00 0.05 -0.02 24 1 0.18 -0.03 -0.15 -0.03 0.12 0.00 -0.03 -0.11 0.04 25 1 -0.02 0.06 -0.22 -0.04 -0.10 0.16 -0.02 -0.10 0.05 7 8 9 A A A Frequencies -- 221.9933 254.7061 282.0370 Red. masses -- 6.3542 4.2051 4.6070 Frc consts -- 0.1845 0.1607 0.2159 IR Inten -- 0.3295 0.5044 1.6599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.03 -0.03 -0.03 -0.03 0.02 0.09 -0.03 2 8 -0.09 0.24 0.21 0.03 -0.04 -0.08 -0.01 0.14 0.03 3 6 -0.06 0.07 0.07 0.02 0.00 -0.00 0.01 -0.00 -0.03 4 6 -0.06 0.10 0.09 0.08 0.03 0.04 0.09 -0.09 -0.09 5 6 -0.06 0.01 -0.03 0.06 -0.09 -0.20 0.08 0.09 0.11 6 1 -0.19 0.03 -0.10 -0.02 0.08 -0.46 0.22 -0.04 0.34 7 1 -0.00 -0.06 -0.06 0.16 -0.38 -0.29 0.02 0.35 0.19 8 6 -0.01 0.07 0.05 0.11 0.07 0.05 0.09 -0.09 -0.07 9 8 0.14 0.11 0.06 0.18 0.09 0.04 -0.11 -0.13 -0.08 10 8 -0.06 -0.05 -0.03 0.11 0.06 0.02 0.18 0.12 0.06 11 1 0.04 -0.12 -0.08 0.11 0.08 -0.01 0.01 0.24 0.13 12 1 -0.02 0.08 0.12 0.20 0.01 0.12 -0.03 -0.09 -0.15 13 8 -0.03 -0.14 -0.09 -0.03 -0.05 -0.00 -0.05 0.01 0.04 14 6 -0.04 -0.13 -0.16 -0.07 -0.04 0.05 -0.05 -0.07 -0.05 15 6 0.10 -0.16 -0.13 -0.12 -0.08 0.07 -0.05 -0.15 -0.00 16 6 0.19 -0.05 -0.02 -0.12 0.01 0.02 -0.00 -0.02 0.01 17 6 0.12 0.05 0.04 -0.10 0.11 -0.02 -0.01 0.14 -0.01 18 6 -0.04 0.01 0.03 -0.10 0.01 0.03 -0.08 -0.01 0.04 19 6 -0.10 -0.09 -0.09 -0.10 -0.07 0.08 -0.12 -0.12 0.02 20 1 -0.21 -0.10 -0.11 -0.13 -0.11 0.10 -0.18 -0.16 0.03 21 1 -0.12 0.08 0.11 -0.08 0.02 0.01 -0.11 0.02 0.07 22 1 0.17 0.16 0.11 -0.08 0.23 -0.08 0.04 0.32 -0.05 23 1 0.30 -0.05 -0.00 -0.11 0.03 0.01 0.05 -0.02 0.01 24 1 0.18 -0.26 -0.21 -0.16 -0.11 0.11 -0.04 -0.24 0.00 25 1 0.20 -0.19 0.07 -0.13 -0.06 -0.00 0.13 0.11 -0.06 10 11 12 A A A Frequencies -- 298.8990 411.9751 412.9210 Red. masses -- 5.3326 5.0084 2.9917 Frc consts -- 0.2807 0.5008 0.3005 IR Inten -- 1.8436 4.3226 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 0.01 -0.10 -0.14 0.06 -0.02 -0.04 0.02 2 8 0.07 -0.11 0.07 -0.10 -0.02 0.05 -0.03 -0.00 0.01 3 6 0.10 -0.03 0.03 -0.11 0.01 -0.07 -0.02 0.00 -0.02 4 6 0.04 -0.04 0.03 -0.06 0.03 -0.10 -0.01 0.01 -0.03 5 6 -0.01 -0.09 0.11 -0.18 -0.06 0.02 -0.05 -0.02 0.00 6 1 -0.04 -0.18 0.22 -0.22 -0.13 0.11 -0.06 -0.04 0.03 7 1 -0.05 0.04 0.16 -0.34 0.01 0.06 -0.08 -0.00 0.01 8 6 0.05 -0.00 0.01 0.10 0.00 -0.06 0.02 0.00 -0.02 9 8 0.04 0.00 -0.00 0.13 -0.03 -0.00 0.03 -0.01 0.00 10 8 0.07 0.04 0.03 0.21 0.15 0.08 0.05 0.03 0.02 11 1 0.03 0.09 0.02 -0.00 0.24 0.26 0.00 0.05 0.07 12 1 0.02 -0.01 0.01 -0.14 0.03 -0.15 -0.03 0.01 -0.04 13 8 0.21 0.06 -0.00 -0.13 0.03 -0.05 -0.04 0.01 -0.01 14 6 -0.09 -0.01 -0.15 -0.02 -0.07 0.07 -0.00 -0.02 0.03 15 6 -0.04 0.09 -0.20 0.07 0.13 -0.01 -0.03 -0.16 0.09 16 6 -0.02 0.03 -0.04 0.03 -0.04 0.03 0.05 0.19 -0.08 17 6 -0.14 -0.06 0.12 0.05 -0.11 0.01 0.01 -0.04 0.01 18 6 -0.18 0.10 0.04 0.09 0.09 -0.08 -0.02 -0.17 0.06 19 6 -0.18 0.14 -0.12 0.05 -0.05 0.02 0.06 0.19 -0.08 20 1 -0.29 0.23 -0.19 0.10 -0.09 0.05 0.13 0.43 -0.19 21 1 -0.22 0.14 0.08 0.12 0.24 -0.15 -0.06 -0.37 0.15 22 1 -0.14 -0.20 0.27 0.02 -0.21 0.03 -0.01 -0.09 0.02 23 1 0.10 0.02 -0.01 -0.03 -0.06 0.03 0.09 0.43 -0.19 24 1 0.01 0.14 -0.26 0.11 0.29 -0.09 -0.07 -0.36 0.17 25 1 0.07 -0.16 0.03 -0.13 -0.16 0.08 -0.03 -0.05 0.02 13 14 15 A A A Frequencies -- 482.6017 526.2068 549.5777 Red. masses -- 4.9070 3.4800 2.8482 Frc consts -- 0.6734 0.5677 0.5068 IR Inten -- 8.0288 15.9546 26.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.00 -0.01 -0.07 -0.00 -0.01 0.01 0.04 2 8 0.17 0.12 -0.03 -0.04 0.02 0.05 0.05 -0.08 -0.00 3 6 0.16 -0.02 -0.04 0.02 -0.11 -0.13 0.03 0.06 0.13 4 6 0.08 0.07 -0.18 0.06 -0.08 -0.13 -0.07 0.10 0.01 5 6 -0.03 -0.01 -0.00 0.02 -0.14 0.06 -0.10 0.03 -0.02 6 1 -0.01 -0.11 0.15 0.09 -0.32 0.35 -0.18 0.11 -0.15 7 1 -0.14 0.16 0.06 -0.14 0.19 0.17 -0.12 -0.13 -0.07 8 6 -0.03 0.12 -0.11 -0.04 0.07 0.02 0.01 0.04 -0.15 9 8 -0.02 0.03 0.06 0.09 0.10 0.05 -0.02 -0.07 0.00 10 8 -0.07 -0.05 -0.03 -0.08 0.01 0.01 0.06 0.03 -0.01 11 1 0.06 -0.42 0.38 -0.03 -0.06 0.05 0.02 -0.31 0.61 12 1 0.10 0.18 -0.24 0.20 0.11 -0.19 -0.22 -0.06 0.04 13 8 -0.16 -0.15 0.19 -0.05 0.05 0.02 0.03 -0.09 0.05 14 6 0.00 -0.15 0.05 0.05 0.19 -0.08 0.02 0.14 -0.07 15 6 -0.02 0.02 -0.03 0.01 0.02 0.00 0.01 0.02 -0.02 16 6 -0.02 0.06 -0.03 -0.02 -0.08 0.03 -0.00 -0.07 0.03 17 6 -0.08 -0.07 0.06 0.03 0.12 -0.06 0.04 0.09 -0.04 18 6 -0.01 0.08 -0.00 -0.02 -0.09 0.04 -0.02 -0.07 0.02 19 6 -0.01 0.02 0.02 0.01 0.02 0.00 -0.01 0.02 -0.03 20 1 -0.03 0.13 -0.04 -0.02 -0.16 0.09 -0.03 -0.11 0.03 21 1 0.04 0.20 -0.08 -0.06 -0.31 0.13 -0.08 -0.25 0.12 22 1 -0.10 -0.14 0.08 0.04 0.17 -0.08 0.05 0.12 -0.04 23 1 0.03 0.17 -0.08 -0.08 -0.30 0.13 -0.04 -0.25 0.10 24 1 -0.02 0.16 -0.05 -0.04 -0.19 0.09 -0.01 -0.14 0.03 25 1 0.09 -0.09 0.02 -0.09 -0.13 0.05 -0.02 0.00 0.05 16 17 18 A A A Frequencies -- 608.7672 616.0541 633.9038 Red. masses -- 4.1223 1.5775 6.3951 Frc consts -- 0.9001 0.3527 1.5141 IR Inten -- 9.8583 67.1218 1.1739 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.20 -0.16 -0.00 0.02 -0.02 0.07 -0.03 0.03 2 8 -0.00 0.08 -0.05 -0.08 -0.02 0.01 -0.02 -0.04 0.01 3 6 -0.05 0.21 0.07 -0.07 0.01 0.02 -0.03 0.01 -0.02 4 6 0.02 0.06 0.10 0.04 -0.05 0.02 -0.00 0.02 -0.01 5 6 -0.01 -0.10 0.04 0.10 -0.03 0.02 0.01 0.01 -0.00 6 1 -0.23 -0.36 0.34 0.17 -0.06 0.09 -0.00 0.03 -0.04 7 1 0.04 0.28 0.15 0.11 0.06 0.05 -0.03 -0.06 -0.02 8 6 0.05 0.01 0.01 -0.00 0.04 -0.03 0.01 0.00 0.00 9 8 -0.10 -0.03 -0.00 0.00 0.03 0.00 -0.01 -0.00 -0.00 10 8 0.06 -0.06 -0.02 -0.02 0.03 -0.06 0.01 -0.01 -0.00 11 1 0.14 -0.04 -0.17 0.07 -0.53 0.74 0.02 -0.01 -0.02 12 1 0.00 -0.11 0.21 0.08 -0.12 0.09 -0.00 0.02 -0.01 13 8 -0.04 -0.01 -0.10 0.02 0.03 -0.06 -0.04 0.02 -0.03 14 6 0.14 0.00 -0.00 -0.01 -0.03 0.02 0.01 -0.06 -0.14 15 6 0.01 0.02 -0.01 -0.01 -0.02 0.02 -0.29 0.00 -0.17 16 6 -0.06 -0.03 -0.06 0.00 0.02 -0.01 -0.17 0.13 0.24 17 6 -0.13 0.06 -0.00 -0.00 -0.03 0.01 -0.01 0.08 0.13 18 6 0.02 0.01 0.07 0.01 0.02 -0.01 0.31 -0.00 0.19 19 6 0.06 0.06 0.14 -0.00 -0.02 0.01 0.16 -0.12 -0.21 20 1 -0.01 0.00 0.15 0.01 0.03 -0.01 -0.04 -0.10 -0.25 21 1 0.11 -0.14 -0.01 0.03 0.10 -0.05 0.24 0.02 0.27 22 1 -0.14 0.03 0.00 -0.00 -0.02 0.00 -0.14 -0.04 -0.23 23 1 -0.03 -0.13 -0.01 0.02 0.10 -0.04 0.05 0.07 0.30 24 1 -0.12 0.02 0.13 0.01 0.03 -0.00 -0.22 -0.05 -0.23 25 1 0.03 -0.29 -0.09 -0.00 0.04 -0.03 0.13 -0.02 0.01 19 20 21 A A A Frequencies -- 651.8383 669.3413 705.8035 Red. masses -- 4.7241 4.2769 4.2249 Frc consts -- 1.1826 1.1289 1.2400 IR Inten -- 32.3804 26.9834 16.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.11 0.13 -0.00 0.15 -0.05 -0.03 -0.16 2 8 -0.03 0.00 0.03 -0.06 -0.13 0.13 0.01 0.15 -0.03 3 6 -0.03 -0.08 0.07 -0.06 -0.12 -0.13 0.08 -0.21 -0.10 4 6 -0.13 -0.08 -0.05 0.01 0.09 -0.04 -0.07 0.00 0.14 5 6 -0.01 0.09 -0.06 0.03 0.12 -0.01 -0.14 0.03 -0.03 6 1 0.00 0.05 -0.01 0.00 0.33 -0.32 -0.40 -0.00 -0.07 7 1 0.03 0.13 -0.05 -0.07 -0.32 -0.13 0.11 0.04 -0.05 8 6 -0.13 -0.09 -0.10 0.07 0.02 0.08 0.03 -0.13 0.21 9 8 0.22 -0.04 -0.02 -0.10 0.03 -0.01 -0.03 0.02 -0.08 10 8 -0.12 0.13 0.09 0.07 -0.03 -0.06 0.06 0.05 -0.09 11 1 -0.50 0.37 0.28 0.24 -0.25 0.02 0.08 -0.34 0.51 12 1 -0.20 -0.13 -0.05 -0.01 0.28 -0.18 -0.07 0.29 -0.07 13 8 0.07 -0.02 0.03 -0.10 0.06 -0.02 0.08 0.02 0.10 14 6 0.15 -0.05 -0.02 0.13 -0.04 -0.02 -0.01 -0.02 0.01 15 6 0.00 -0.04 -0.06 0.04 -0.03 -0.10 -0.00 0.04 0.02 16 6 -0.04 -0.03 -0.10 0.01 -0.08 -0.13 -0.03 -0.01 0.04 17 6 -0.15 0.03 0.03 -0.13 0.06 0.01 0.01 0.02 -0.02 18 6 0.04 0.04 0.09 -0.03 0.02 0.07 0.03 -0.04 0.02 19 6 0.06 0.03 0.13 0.02 0.06 0.10 0.03 0.03 -0.00 20 1 -0.04 0.09 0.08 -0.07 0.07 0.07 0.05 0.09 -0.03 21 1 0.16 0.01 -0.06 0.06 -0.07 -0.02 0.04 -0.03 0.01 22 1 -0.14 0.07 0.02 -0.09 0.11 0.09 0.00 0.07 -0.09 23 1 0.09 -0.00 -0.09 0.13 -0.12 -0.10 -0.05 -0.01 0.03 24 1 -0.10 0.07 0.03 -0.04 0.04 -0.02 0.00 0.10 -0.00 25 1 0.20 0.02 -0.12 0.25 0.06 0.08 -0.07 -0.10 -0.10 22 23 24 A A A Frequencies -- 711.1301 748.0531 779.0237 Red. masses -- 1.6899 4.1002 2.2466 Frc consts -- 0.5035 1.3518 0.8033 IR Inten -- 45.5692 32.7640 18.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 -0.03 0.17 0.01 0.00 0.06 2 8 0.01 -0.00 -0.01 0.16 0.04 -0.07 0.05 0.01 -0.02 3 6 -0.01 0.03 0.01 0.01 0.16 -0.09 0.03 0.04 -0.04 4 6 0.01 -0.01 -0.01 0.01 -0.03 0.08 -0.01 0.02 0.03 5 6 0.02 -0.01 0.01 0.03 -0.03 0.08 -0.04 -0.06 0.04 6 1 0.05 -0.01 0.01 0.09 0.10 -0.10 -0.08 -0.02 -0.03 7 1 0.00 -0.00 0.01 0.05 -0.26 0.01 -0.06 -0.14 0.02 8 6 -0.01 0.01 -0.01 -0.05 -0.18 0.12 -0.01 -0.05 0.04 9 8 0.01 -0.00 0.00 0.08 -0.04 -0.09 0.01 -0.01 -0.03 10 8 -0.01 0.00 0.01 -0.10 0.09 -0.02 -0.01 0.02 -0.01 11 1 -0.02 0.02 -0.02 -0.27 -0.01 0.43 -0.06 0.01 0.09 12 1 0.02 -0.05 0.02 0.04 -0.06 0.12 -0.02 0.04 0.01 13 8 -0.01 -0.00 -0.02 -0.14 0.02 -0.09 -0.04 0.00 -0.01 14 6 -0.02 -0.08 0.04 -0.02 -0.07 0.03 0.05 0.20 -0.09 15 6 0.02 0.06 -0.02 0.01 0.04 -0.04 -0.02 -0.09 0.01 16 6 -0.02 -0.12 0.05 0.02 -0.01 -0.01 0.01 0.00 -0.02 17 6 0.02 0.05 -0.03 0.02 0.06 -0.02 -0.04 -0.11 0.06 18 6 -0.03 -0.13 0.05 -0.03 0.00 -0.01 0.01 0.01 0.01 19 6 0.01 0.06 -0.03 -0.01 0.05 -0.05 -0.02 -0.08 0.04 20 1 0.10 0.46 -0.21 -0.05 -0.12 0.03 -0.00 0.03 -0.01 21 1 0.03 0.18 -0.08 -0.13 -0.31 0.15 0.12 0.50 -0.22 22 1 0.13 0.53 -0.23 -0.04 -0.24 0.15 0.09 0.44 -0.17 23 1 0.03 0.17 -0.07 -0.04 -0.32 0.12 0.15 0.47 -0.22 24 1 0.10 0.45 -0.18 -0.00 -0.09 0.00 -0.00 -0.01 -0.02 25 1 0.01 0.01 0.01 0.06 0.02 0.13 -0.06 -0.02 0.08 25 26 27 A A A Frequencies -- 832.7688 850.9283 854.6420 Red. masses -- 4.5038 3.3705 1.2667 Frc consts -- 1.8402 1.4379 0.5451 IR Inten -- 1.4161 7.5184 0.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.15 -0.11 -0.09 0.10 0.05 -0.01 0.02 0.01 2 8 0.04 -0.13 0.15 0.02 -0.04 -0.02 0.00 -0.00 -0.00 3 6 -0.05 0.04 0.05 -0.02 0.10 0.14 0.00 0.01 0.01 4 6 0.01 0.11 -0.10 0.02 -0.09 -0.17 0.00 -0.01 -0.01 5 6 0.09 0.16 -0.15 -0.11 0.03 -0.12 -0.01 -0.00 -0.00 6 1 -0.04 -0.09 0.17 0.21 -0.13 0.21 0.01 -0.01 0.01 7 1 0.01 0.52 -0.04 -0.53 0.36 0.01 -0.03 0.01 0.00 8 6 -0.01 -0.11 0.12 0.02 -0.07 0.22 0.00 -0.00 0.01 9 8 0.01 -0.01 -0.06 -0.01 0.08 -0.02 -0.00 0.01 0.00 10 8 -0.03 0.03 -0.02 0.02 0.01 -0.05 0.00 -0.00 -0.00 11 1 -0.09 0.01 0.09 0.15 -0.14 0.00 0.01 -0.01 -0.00 12 1 0.09 0.12 -0.06 0.24 -0.23 0.05 0.02 -0.02 0.01 13 8 -0.05 -0.02 -0.01 0.04 -0.06 0.02 0.00 -0.00 0.00 14 6 0.01 0.04 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 15 6 0.00 0.06 0.13 -0.01 -0.04 -0.06 0.02 0.06 -0.04 16 6 -0.04 0.08 0.14 0.02 -0.05 -0.07 0.02 0.06 -0.04 17 6 0.07 -0.05 -0.02 -0.03 0.02 0.01 -0.00 0.01 -0.00 18 6 -0.11 -0.03 -0.08 0.06 0.02 0.04 -0.01 -0.06 0.03 19 6 -0.07 -0.02 -0.05 0.03 0.02 0.02 -0.01 -0.07 0.04 20 1 -0.02 -0.00 -0.06 -0.01 -0.07 0.06 0.11 0.47 -0.21 21 1 -0.17 0.18 -0.06 0.07 -0.12 0.05 0.11 0.40 -0.18 22 1 0.09 0.07 -0.10 -0.03 -0.01 0.04 -0.01 -0.03 0.02 23 1 -0.23 0.12 0.09 0.14 0.03 -0.09 -0.08 -0.45 0.18 24 1 -0.01 -0.05 0.16 0.01 0.08 -0.11 -0.10 -0.45 0.17 25 1 0.26 -0.29 0.01 -0.17 0.09 0.07 -0.02 0.01 0.01 28 29 30 A A A Frequencies -- 929.9431 948.2509 966.3593 Red. masses -- 1.4384 2.8986 3.9384 Frc consts -- 0.7329 1.5356 2.1669 IR Inten -- 2.4290 6.0823 66.3160 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.22 0.03 -0.00 -0.05 0.05 -0.04 2 8 0.01 -0.01 0.01 -0.00 0.05 -0.07 0.23 -0.04 0.11 3 6 -0.00 0.00 -0.00 -0.05 -0.01 0.03 -0.03 -0.03 -0.12 4 6 -0.00 0.02 -0.00 -0.07 -0.16 -0.04 -0.16 -0.21 0.13 5 6 -0.01 -0.03 0.01 -0.12 -0.05 0.05 -0.02 0.07 -0.11 6 1 -0.04 -0.04 0.01 -0.00 0.07 -0.09 0.06 -0.10 0.16 7 1 -0.04 -0.02 0.01 -0.42 -0.35 -0.01 0.26 0.46 -0.02 8 6 -0.00 -0.01 0.01 0.00 0.04 0.04 -0.00 0.09 -0.06 9 8 0.00 -0.00 -0.01 -0.01 0.07 0.04 -0.01 0.06 0.06 10 8 0.00 0.00 -0.00 0.05 -0.01 -0.01 0.07 -0.02 0.01 11 1 -0.01 0.01 0.00 0.16 -0.09 -0.05 0.16 -0.07 -0.05 12 1 0.00 0.04 -0.01 -0.17 -0.30 0.00 -0.28 -0.45 0.23 13 8 -0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.10 0.04 -0.04 14 6 0.02 0.06 -0.03 0.08 -0.03 -0.03 -0.01 0.02 0.00 15 6 -0.02 -0.09 0.04 0.02 0.03 0.07 0.00 -0.00 -0.01 16 6 -0.00 0.00 0.01 -0.02 0.05 0.09 -0.00 -0.02 -0.01 17 6 0.02 0.08 -0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.02 -0.01 -0.09 -0.01 -0.06 0.02 0.02 0.00 19 6 -0.03 -0.10 0.04 -0.02 -0.01 -0.04 -0.01 -0.02 -0.00 20 1 0.11 0.53 -0.24 -0.04 -0.06 -0.02 0.00 0.08 -0.05 21 1 -0.04 -0.11 0.05 -0.14 0.05 -0.02 -0.00 -0.08 0.04 22 1 -0.11 -0.50 0.22 0.01 0.03 -0.01 -0.00 -0.00 0.01 23 1 -0.01 0.02 -0.00 -0.13 0.02 0.09 0.04 0.06 -0.05 24 1 0.10 0.48 -0.19 -0.01 0.03 0.11 -0.00 -0.03 -0.00 25 1 0.01 -0.01 0.01 0.49 0.17 -0.16 -0.08 -0.16 0.16 31 32 33 A A A Frequencies -- 980.5636 1001.5772 1021.3863 Red. masses -- 1.3835 1.3101 6.2866 Frc consts -- 0.7837 0.7744 3.8641 IR Inten -- 0.4307 0.6902 4.7899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.06 -0.05 0.05 2 8 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.04 3 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.00 4 6 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.03 -0.02 0.01 5 6 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 0.03 -0.02 6 1 0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.01 0.03 7 1 0.01 0.04 0.00 0.01 -0.00 -0.00 -0.03 0.06 -0.01 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 9 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 10 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 12 1 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.06 -0.07 0.02 13 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 14 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 15 6 -0.02 -0.08 0.03 0.01 0.05 -0.02 -0.29 -0.04 -0.26 16 6 0.02 0.07 -0.03 -0.02 -0.09 0.04 -0.01 0.02 0.04 17 6 0.01 0.03 -0.01 0.01 0.09 -0.04 0.37 -0.12 -0.09 18 6 -0.02 -0.09 0.04 -0.02 -0.06 0.03 -0.05 -0.01 -0.04 19 6 0.02 0.07 -0.03 0.01 0.02 -0.01 -0.07 0.17 0.34 20 1 -0.08 -0.40 0.18 -0.03 -0.15 0.06 -0.03 0.17 0.36 21 1 0.11 0.52 -0.23 0.08 0.37 -0.17 -0.05 0.03 -0.01 22 1 -0.03 -0.15 0.07 -0.12 -0.51 0.23 0.38 -0.15 -0.06 23 1 -0.08 -0.38 0.16 0.12 0.52 -0.22 -0.03 0.04 0.01 24 1 0.09 0.44 -0.18 -0.06 -0.30 0.12 -0.30 -0.09 -0.27 25 1 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.04 0.03 34 35 36 A A A Frequencies -- 1025.7001 1040.8950 1050.5887 Red. masses -- 2.5919 3.0926 2.1535 Frc consts -- 1.6066 1.9742 1.4004 IR Inten -- 26.0637 70.2368 5.2677 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.18 0.03 0.23 -0.14 -0.04 0.01 -0.01 2 8 -0.05 0.06 -0.10 0.07 -0.06 0.12 0.00 -0.01 0.01 3 6 -0.03 -0.12 -0.03 -0.04 -0.03 -0.04 0.01 0.02 -0.00 4 6 0.02 0.06 0.13 0.12 0.09 0.09 -0.00 -0.00 -0.01 5 6 -0.02 0.03 -0.15 -0.12 -0.13 -0.01 0.00 -0.00 0.01 6 1 0.05 -0.23 0.25 -0.12 -0.18 0.06 0.00 0.01 -0.01 7 1 -0.39 0.44 0.00 -0.45 -0.06 0.03 0.08 0.00 0.00 8 6 -0.02 0.01 -0.07 -0.01 -0.01 -0.05 0.00 -0.00 0.01 9 8 0.00 -0.04 -0.01 0.01 -0.06 -0.02 0.00 0.00 -0.00 10 8 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 11 1 -0.09 0.05 0.05 -0.14 0.08 0.04 0.01 -0.00 -0.00 12 1 0.34 -0.06 0.38 0.54 0.15 0.27 -0.03 0.02 -0.03 13 8 0.03 0.03 0.01 -0.04 0.02 -0.02 -0.00 -0.00 0.00 14 6 0.03 0.01 0.02 0.00 -0.06 0.01 0.01 -0.01 -0.00 15 6 -0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.04 -0.08 16 6 0.01 -0.00 0.00 -0.01 0.00 0.02 0.04 0.07 0.17 17 6 -0.03 0.02 0.03 0.02 -0.01 -0.02 -0.12 0.04 0.03 18 6 -0.05 -0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.05 -0.15 19 6 0.01 -0.04 -0.05 -0.00 0.04 0.03 0.07 0.01 0.06 20 1 0.10 0.00 -0.06 -0.06 -0.08 0.08 0.39 -0.02 0.14 21 1 -0.09 -0.00 0.00 0.02 0.01 -0.02 0.16 -0.22 -0.41 22 1 0.01 0.06 0.13 0.01 -0.03 -0.05 -0.14 0.04 0.01 23 1 0.09 -0.02 0.03 -0.02 0.05 -0.00 0.41 0.01 0.27 24 1 -0.01 0.02 0.01 -0.03 -0.11 0.03 0.25 -0.19 -0.33 25 1 -0.06 -0.10 0.25 0.16 0.25 -0.16 -0.08 0.01 -0.00 37 38 39 A A A Frequencies -- 1075.6115 1108.4735 1150.7347 Red. masses -- 3.6263 1.7148 2.6294 Frc consts -- 2.4718 1.2414 2.0514 IR Inten -- 95.9558 17.3183 414.1341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.15 -0.02 -0.01 -0.01 -0.05 0.05 0.08 0.03 2 8 -0.05 -0.01 0.01 -0.01 -0.01 0.02 -0.06 -0.02 0.01 3 6 0.07 0.03 -0.05 0.01 0.02 -0.00 0.08 0.02 -0.05 4 6 0.24 -0.15 0.07 0.06 -0.04 -0.00 -0.03 0.04 0.02 5 6 -0.14 0.22 0.02 -0.04 0.03 0.02 0.00 -0.08 -0.07 6 1 -0.06 0.39 -0.19 -0.15 0.06 -0.06 -0.14 -0.24 0.11 7 1 -0.26 -0.10 -0.07 0.06 -0.05 -0.01 0.02 0.16 0.00 8 6 0.07 0.03 -0.05 0.03 0.01 -0.00 0.22 0.01 0.02 9 8 0.01 -0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.06 -0.04 10 8 -0.11 0.03 0.03 -0.04 0.01 0.01 -0.16 0.09 0.06 11 1 0.09 -0.12 -0.05 0.06 -0.06 -0.03 0.43 -0.31 -0.22 12 1 0.31 -0.35 0.25 -0.02 -0.04 -0.05 -0.56 -0.25 -0.07 13 8 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 14 6 -0.01 0.04 -0.06 0.03 0.01 0.04 0.02 -0.03 0.01 15 6 0.05 -0.02 0.03 -0.11 0.02 -0.01 0.02 -0.00 -0.01 16 6 -0.01 0.02 0.03 0.03 -0.03 -0.06 -0.01 0.01 0.01 17 6 -0.02 -0.01 -0.04 0.03 0.03 0.07 0.00 -0.00 -0.01 18 6 0.04 -0.00 0.02 -0.08 0.00 -0.04 0.00 0.00 0.00 19 6 -0.03 0.01 0.05 0.09 -0.05 -0.06 -0.01 0.01 -0.01 20 1 -0.12 0.10 -0.01 0.46 -0.08 0.02 -0.11 -0.01 -0.02 21 1 0.13 -0.06 -0.06 -0.24 0.10 0.11 -0.01 0.01 0.02 22 1 -0.09 -0.08 -0.21 0.19 0.17 0.48 -0.02 -0.02 -0.06 23 1 -0.11 0.02 0.02 0.24 -0.05 -0.01 -0.08 0.01 -0.01 24 1 0.16 0.01 -0.10 -0.36 0.18 0.25 0.06 -0.06 -0.05 25 1 0.12 -0.05 -0.12 -0.05 0.00 -0.05 -0.08 0.09 0.03 40 41 42 A A A Frequencies -- 1162.9745 1185.0703 1196.3805 Red. masses -- 3.4806 1.1506 1.6176 Frc consts -- 2.7736 0.9520 1.3642 IR Inten -- 163.9545 0.4739 3.2921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.01 0.00 -0.05 -0.07 -0.06 2 8 -0.17 -0.06 0.06 -0.01 -0.00 0.00 0.04 0.03 0.01 3 6 0.31 0.15 -0.13 0.01 0.01 -0.00 -0.02 -0.06 -0.02 4 6 -0.11 -0.00 0.04 0.01 -0.01 0.00 -0.08 0.10 -0.02 5 6 -0.04 -0.03 -0.05 -0.01 0.00 -0.00 0.07 -0.01 0.03 6 1 0.41 -0.02 0.08 -0.05 -0.01 -0.00 0.56 0.14 -0.01 7 1 0.15 0.14 -0.01 0.05 0.01 -0.00 -0.47 -0.19 0.02 8 6 -0.08 -0.01 0.02 -0.01 0.00 -0.00 0.04 -0.01 0.01 9 8 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 10 8 0.08 -0.03 -0.03 0.01 -0.00 -0.00 -0.02 0.02 0.01 11 1 -0.19 0.14 0.10 -0.02 0.01 0.01 0.09 -0.05 -0.05 12 1 0.18 -0.14 0.29 0.01 0.02 -0.02 -0.04 -0.33 0.31 13 8 -0.03 -0.03 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.01 14 6 0.03 -0.02 -0.02 0.01 -0.00 0.01 -0.06 0.02 -0.01 15 6 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.02 16 6 -0.00 0.00 0.01 -0.05 0.01 -0.01 0.02 -0.01 -0.02 17 6 0.00 -0.00 -0.01 0.02 0.02 0.07 -0.00 0.01 0.01 18 6 -0.02 0.01 0.00 0.03 -0.02 -0.04 0.02 -0.00 0.00 19 6 0.02 -0.01 0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.01 20 1 0.07 -0.01 0.01 -0.19 0.02 -0.05 0.11 0.01 0.03 21 1 -0.09 0.05 0.07 0.31 -0.21 -0.33 0.12 -0.08 -0.10 22 1 0.01 0.00 0.00 0.23 0.21 0.59 0.05 0.05 0.15 23 1 -0.04 0.00 -0.00 -0.46 0.06 -0.11 0.05 -0.01 -0.01 24 1 -0.05 0.05 0.06 0.10 -0.07 -0.11 -0.05 0.03 0.04 25 1 0.14 0.42 -0.38 -0.01 0.01 -0.00 0.17 0.04 -0.18 43 44 45 A A A Frequencies -- 1205.8949 1233.4505 1258.5619 Red. masses -- 1.1431 2.4443 1.3130 Frc consts -- 0.9794 2.1910 1.2253 IR Inten -- 0.0588 15.3571 37.4769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.14 0.01 -0.00 -0.02 -0.02 0.01 2 8 0.01 0.00 -0.00 0.03 0.02 0.01 0.02 0.00 -0.01 3 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 0.03 0.03 4 6 -0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.07 -0.06 0.05 5 6 0.00 0.00 0.00 0.02 0.02 0.04 -0.03 -0.01 -0.02 6 1 0.02 0.01 -0.01 0.25 0.13 -0.04 0.41 0.05 0.04 7 1 -0.03 -0.01 0.00 -0.12 -0.09 0.02 0.06 0.06 -0.01 8 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.03 9 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.05 -0.02 10 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 0.03 11 1 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.36 -0.22 -0.16 12 1 0.00 -0.01 0.01 0.07 -0.08 0.11 0.32 0.63 -0.22 13 8 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 14 6 -0.03 0.01 0.00 0.27 -0.07 -0.03 0.01 -0.00 -0.03 15 6 0.03 -0.02 -0.03 0.05 -0.03 -0.04 -0.00 0.00 0.01 16 6 -0.05 0.00 -0.02 -0.06 0.04 0.07 0.00 0.00 0.01 17 6 -0.01 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.01 18 6 -0.02 0.02 0.04 -0.08 -0.00 -0.04 -0.01 0.00 0.00 19 6 0.05 -0.01 0.01 0.03 -0.02 -0.02 0.01 -0.00 0.01 20 1 0.51 -0.06 0.12 -0.35 0.03 -0.13 0.02 0.01 0.01 21 1 -0.27 0.19 0.29 -0.28 0.13 0.15 0.01 -0.01 -0.01 22 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.01 0.01 0.02 23 1 -0.47 0.05 -0.12 -0.29 0.07 0.02 -0.05 0.01 -0.00 24 1 0.33 -0.21 -0.34 -0.07 0.05 0.09 -0.03 0.03 0.04 25 1 0.04 -0.02 -0.00 -0.61 0.02 0.03 0.17 0.04 -0.06 46 47 48 A A A Frequencies -- 1292.0533 1312.8925 1331.3720 Red. masses -- 1.3521 2.4747 1.8792 Frc consts -- 1.3299 2.5132 1.9625 IR Inten -- 7.8788 5.9384 1.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.08 -0.05 -0.05 0.01 -0.04 0.01 2 8 0.01 0.01 -0.01 -0.00 0.01 0.03 0.02 0.01 0.00 3 6 -0.03 -0.04 0.00 0.02 0.01 0.00 -0.06 -0.03 0.02 4 6 -0.02 0.07 -0.10 -0.06 -0.02 -0.01 0.06 0.02 0.01 5 6 -0.09 -0.02 0.04 0.05 0.03 0.03 -0.13 -0.04 -0.03 6 1 -0.03 0.05 -0.03 -0.23 -0.01 -0.01 0.56 0.08 0.02 7 1 0.67 0.06 0.01 -0.18 -0.13 -0.00 0.35 0.15 -0.01 8 6 -0.02 -0.01 0.01 -0.07 -0.00 -0.01 0.12 0.00 0.00 9 8 0.01 -0.02 -0.01 0.02 -0.02 -0.01 -0.03 0.02 0.01 10 8 -0.00 0.03 0.02 0.02 0.03 0.02 -0.03 -0.04 -0.02 11 1 0.24 -0.13 -0.12 0.33 -0.18 -0.14 -0.40 0.22 0.17 12 1 0.37 -0.33 0.38 0.26 0.04 0.12 -0.22 0.05 -0.15 13 8 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 14 6 0.00 0.00 -0.01 0.01 0.08 0.20 0.03 0.04 0.08 15 6 0.00 -0.00 0.00 0.03 -0.03 -0.07 0.03 -0.02 -0.04 16 6 0.00 0.00 0.00 -0.10 -0.00 -0.05 -0.06 0.01 -0.02 17 6 0.00 -0.00 -0.00 0.03 0.03 0.08 0.02 0.02 0.05 18 6 -0.00 0.00 0.00 0.08 -0.05 -0.07 0.04 -0.03 -0.05 19 6 0.00 0.00 0.00 -0.10 0.00 -0.05 -0.06 0.00 -0.02 20 1 0.00 -0.00 0.01 -0.11 0.00 -0.05 -0.01 0.01 -0.01 21 1 0.00 -0.00 -0.01 -0.14 0.10 0.15 -0.08 0.06 0.08 22 1 -0.00 -0.00 -0.01 -0.04 -0.03 -0.10 -0.02 -0.02 -0.06 23 1 -0.01 0.00 -0.00 0.35 -0.06 0.05 0.13 -0.02 0.03 24 1 -0.01 0.01 0.01 0.15 -0.12 -0.19 0.01 -0.02 -0.02 25 1 0.14 -0.04 0.06 -0.34 0.24 -0.26 0.16 0.19 -0.20 49 50 51 A A A Frequencies -- 1348.9754 1357.5133 1402.2313 Red. masses -- 1.3613 1.6334 2.0426 Frc consts -- 1.4595 1.7735 2.3663 IR Inten -- 34.7760 9.5012 56.5677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.08 -0.06 0.01 0.04 -0.05 0.01 0.01 2 8 0.05 0.02 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.02 3 6 -0.05 -0.03 0.03 0.00 0.00 -0.00 0.01 0.02 -0.01 4 6 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.15 -0.07 -0.05 5 6 0.03 -0.00 -0.04 0.04 0.00 -0.01 0.07 0.02 0.02 6 1 -0.34 -0.14 0.02 -0.21 -0.07 0.01 -0.40 -0.08 0.01 7 1 0.07 0.10 -0.01 -0.06 0.01 -0.00 -0.02 -0.10 -0.00 8 6 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.21 0.04 -0.00 9 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.01 10 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 11 1 0.02 -0.01 -0.01 0.04 -0.02 -0.02 -0.38 0.21 0.16 12 1 -0.04 -0.02 -0.02 -0.01 -0.02 0.01 0.56 0.14 0.17 13 8 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 14 6 0.01 0.00 -0.04 0.02 -0.02 -0.04 0.02 0.00 0.01 15 6 -0.02 0.01 0.02 0.10 -0.05 -0.07 0.00 0.00 0.00 16 6 0.03 -0.00 0.01 -0.05 0.02 0.01 -0.02 0.00 -0.00 17 6 -0.01 -0.01 -0.03 0.04 0.04 0.10 -0.00 -0.00 -0.01 18 6 -0.02 0.01 0.02 0.03 -0.02 -0.02 0.01 -0.01 -0.02 19 6 0.04 -0.01 0.01 -0.11 0.02 -0.00 0.01 0.00 0.01 20 1 -0.06 0.02 -0.03 0.51 -0.05 0.15 -0.10 0.02 -0.02 21 1 0.00 -0.01 -0.01 0.12 -0.08 -0.12 -0.08 0.05 0.07 22 1 0.02 0.02 0.04 -0.11 -0.10 -0.28 0.03 0.03 0.08 23 1 -0.05 0.01 -0.01 -0.25 0.04 -0.03 0.10 -0.01 0.03 24 1 0.04 -0.02 -0.04 -0.35 0.25 0.41 0.05 -0.02 -0.05 25 1 0.04 0.69 -0.57 0.22 0.06 -0.03 0.30 -0.07 0.06 52 53 54 A A A Frequencies -- 1404.8560 1492.0368 1502.5039 Red. masses -- 1.4992 2.0128 1.1218 Frc consts -- 1.7433 2.6400 1.4921 IR Inten -- 42.9812 7.9020 11.0367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.02 0.04 0.01 0.02 0.02 -0.01 0.00 2 8 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.05 0.02 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 5 6 0.03 -0.02 -0.02 -0.01 0.02 -0.01 0.02 -0.07 0.04 6 1 -0.10 -0.04 -0.04 0.05 -0.11 0.19 -0.08 0.38 -0.60 7 1 -0.08 0.09 0.02 0.07 -0.18 -0.07 -0.14 0.61 0.23 8 6 -0.08 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 9 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 8 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.14 -0.07 -0.06 0.00 -0.00 0.00 -0.01 0.01 0.00 12 1 -0.21 -0.07 -0.05 0.00 0.00 0.00 0.04 0.01 0.01 13 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.05 0.01 0.03 -0.06 -0.05 -0.13 -0.01 -0.01 -0.02 15 6 0.01 -0.00 0.00 0.09 -0.01 0.02 0.01 0.00 0.01 16 6 -0.07 0.01 -0.00 -0.10 0.04 0.04 -0.02 0.01 0.00 17 6 -0.00 -0.00 -0.01 -0.05 -0.04 -0.11 -0.00 -0.01 -0.02 18 6 0.03 -0.03 -0.05 0.12 -0.04 -0.02 0.02 -0.00 0.00 19 6 0.02 0.00 0.02 -0.06 0.04 0.06 -0.02 0.01 0.01 20 1 -0.23 0.04 -0.04 0.18 0.02 0.13 0.06 -0.00 0.03 21 1 -0.20 0.13 0.19 -0.16 0.17 0.30 -0.00 0.01 0.03 22 1 0.07 0.06 0.18 0.20 0.18 0.52 0.04 0.03 0.08 23 1 0.22 -0.02 0.07 0.31 -0.00 0.15 0.07 -0.00 0.03 24 1 0.09 -0.05 -0.08 -0.05 0.09 0.19 -0.00 0.01 0.03 25 1 0.74 -0.14 0.09 -0.32 0.07 -0.01 -0.10 0.02 -0.01 55 56 57 A A A Frequencies -- 1534.5024 1626.3235 1645.6027 Red. masses -- 2.1988 5.2837 5.3577 Frc consts -- 3.0505 8.2339 8.5483 IR Inten -- 5.6063 0.4237 1.2514 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.02 0.01 0.03 0.03 -0.01 -0.01 2 8 0.00 -0.00 0.00 0.01 -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 -0.00 -0.00 -0.00 5 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 1 -0.01 0.03 -0.05 -0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.02 0.04 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 8 6 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 8 -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 1 0.01 0.00 0.00 0.01 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 -0.13 0.04 0.04 -0.10 -0.10 -0.26 -0.21 0.06 0.04 15 6 0.02 -0.05 -0.10 -0.03 0.09 0.19 0.24 -0.11 -0.14 16 6 0.15 -0.00 0.07 -0.12 -0.04 -0.16 -0.27 0.06 0.00 17 6 -0.10 0.03 0.02 0.11 0.11 0.31 0.12 -0.04 -0.03 18 6 0.07 -0.07 -0.12 0.00 -0.09 -0.20 -0.21 0.10 0.11 19 6 0.09 0.01 0.07 0.15 0.03 0.14 0.30 -0.06 0.01 20 1 -0.42 0.07 -0.04 -0.29 0.08 0.05 -0.39 0.02 -0.15 21 1 -0.33 0.20 0.28 -0.25 0.07 0.04 0.13 -0.14 -0.25 22 1 -0.12 0.04 0.03 -0.18 -0.15 -0.43 0.13 -0.05 -0.04 23 1 -0.49 0.08 -0.08 0.19 -0.09 -0.10 0.30 -0.00 0.15 24 1 -0.33 0.17 0.25 0.27 -0.10 -0.11 -0.21 0.18 0.34 25 1 0.01 -0.00 -0.02 -0.24 0.05 0.01 -0.01 0.02 -0.02 58 59 60 A A A Frequencies -- 1803.4181 1842.3982 3035.1727 Red. masses -- 9.8595 12.7230 1.0858 Frc consts -- 18.8929 25.4452 5.8936 IR Inten -- 355.0889 401.9345 22.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.05 0.02 -0.02 -0.00 -0.06 -0.06 2 8 0.01 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 3 6 -0.13 0.07 -0.12 0.46 -0.36 0.54 0.00 0.00 -0.00 4 6 0.01 -0.04 -0.02 -0.03 -0.01 -0.04 0.00 -0.00 -0.00 5 6 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.01 6 1 0.05 0.02 0.03 0.02 -0.00 0.03 0.02 -0.09 -0.06 7 1 0.04 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 0.01 -0.04 8 6 -0.11 0.59 0.34 0.01 0.18 0.12 0.00 0.00 0.00 9 8 0.09 -0.37 -0.22 0.02 -0.11 -0.07 0.00 -0.00 -0.00 10 8 0.02 -0.05 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 11 1 -0.36 0.22 0.15 -0.13 0.07 0.05 -0.00 -0.00 0.00 12 1 -0.20 -0.16 -0.03 -0.03 -0.03 -0.01 -0.01 0.01 0.02 13 8 0.08 -0.05 0.08 -0.31 0.23 -0.34 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.02 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 25 1 -0.03 0.01 -0.00 0.05 -0.07 0.03 0.06 0.64 0.75 61 62 63 A A A Frequencies -- 3060.3900 3071.2690 3120.6473 Red. masses -- 1.0827 1.0597 1.1067 Frc consts -- 5.9746 5.8895 6.3501 IR Inten -- 1.4896 7.8581 7.8638 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 -0.01 -0.01 2 8 -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 0.03 -0.04 -0.06 -0.00 0.01 0.01 0.00 -0.01 -0.01 5 6 -0.00 0.01 0.01 -0.02 0.06 -0.02 0.01 -0.02 -0.09 6 1 0.03 -0.16 -0.12 0.14 -0.57 -0.43 -0.12 0.51 0.36 7 1 0.00 -0.00 0.02 0.04 -0.17 0.63 0.05 -0.21 0.72 8 6 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 8 -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 1 -0.39 0.51 0.74 0.07 -0.09 -0.12 -0.05 0.06 0.09 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 21 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 25 1 -0.00 -0.03 -0.03 -0.00 -0.03 -0.03 0.01 0.07 0.08 64 65 66 A A A Frequencies -- 3154.3418 3165.5682 3174.5597 Red. masses -- 1.0876 1.0867 1.0900 Frc consts -- 6.3756 6.4162 6.4721 IR Inten -- 6.9591 0.3021 10.6019 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 8 -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 -0.00 -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 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 8 6 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 8 -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 1 -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 6 0.00 0.00 0.00 0.02 0.00 0.02 0.03 0.01 0.03 16 6 0.00 -0.00 -0.01 0.01 -0.02 -0.05 0.00 -0.02 -0.03 17 6 -0.01 0.00 0.00 -0.05 0.02 0.01 0.03 -0.01 -0.01 18 6 0.02 0.00 0.02 0.02 0.00 0.01 -0.04 -0.00 -0.03 19 6 0.01 -0.03 -0.07 -0.00 0.01 0.02 0.00 -0.01 -0.02 20 1 -0.14 0.40 0.79 0.05 -0.13 -0.26 -0.04 0.11 0.21 21 1 -0.29 -0.05 -0.25 -0.18 -0.03 -0.15 0.42 0.07 0.36 22 1 0.15 -0.05 -0.04 0.54 -0.19 -0.15 -0.38 0.13 0.10 23 1 -0.02 0.04 0.09 -0.10 0.26 0.56 -0.07 0.18 0.39 24 1 -0.03 -0.00 -0.03 -0.25 -0.04 -0.22 -0.39 -0.05 -0.34 25 1 -0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3183.0663 3190.4863 3744.4385 Red. masses -- 1.0935 1.0974 1.0641 Frc consts -- 6.5275 6.5813 8.7905 IR Inten -- 17.6560 9.0757 87.1703 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 8 -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 0.00 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 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 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 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.02 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.64 0.66 0.39 12 1 -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 6 -0.04 -0.01 -0.04 0.03 0.00 0.02 0.00 -0.00 -0.00 16 6 0.01 -0.01 -0.02 -0.01 0.02 0.05 -0.00 0.00 0.00 17 6 -0.03 0.01 0.01 -0.05 0.02 0.01 -0.00 -0.00 -0.00 18 6 -0.04 -0.01 -0.03 -0.03 -0.00 -0.02 -0.00 0.00 -0.00 19 6 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 20 1 -0.03 0.08 0.15 -0.02 0.05 0.10 -0.00 -0.00 -0.00 21 1 0.43 0.07 0.37 0.30 0.05 0.26 0.00 0.00 0.00 22 1 0.33 -0.11 -0.09 0.51 -0.18 -0.14 0.00 -0.00 -0.00 23 1 -0.05 0.12 0.26 0.09 -0.24 -0.50 0.00 -0.00 -0.00 24 1 0.49 0.07 0.42 -0.33 -0.04 -0.28 -0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.00 0.00 0.00 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Molecular mass: 206.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1204.577268 5942.316833 6130.061460 X 0.999993 -0.000911 -0.003529 Y 0.001388 0.990496 0.137534 Z 0.003370 -0.137538 0.990491 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07190 0.01458 0.01413 Rotational constants (GHZ): 1.49824 0.30371 0.29441 Zero-point vibrational energy 507881.9 (Joules/Mol) 121.38668 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.91 58.64 66.21 115.60 177.36 (Kelvin) 222.09 319.40 366.47 405.79 430.05 592.74 594.10 694.36 757.09 790.72 875.88 886.36 912.05 937.85 963.03 1015.49 1023.16 1076.28 1120.84 1198.17 1224.30 1229.64 1337.98 1364.32 1390.38 1410.81 1441.05 1469.55 1475.75 1497.62 1511.56 1547.56 1594.85 1655.65 1673.26 1705.05 1721.32 1735.01 1774.66 1810.79 1858.98 1888.96 1915.55 1940.87 1953.16 2017.50 2021.27 2146.71 2161.77 2207.81 2339.92 2367.66 2594.72 2650.80 4366.94 4403.22 4418.87 4489.92 4538.39 4554.55 4567.48 4579.72 4590.40 5387.41 Zero-point correction= 0.193442 (Hartree/Particle) Thermal correction to Energy= 0.205963 Thermal correction to Enthalpy= 0.206907 Thermal correction to Gibbs Free Energy= 0.152103 Sum of electronic and zero-point Energies= -726.147905 Sum of electronic and thermal Energies= -726.135384 Sum of electronic and thermal Enthalpies= -726.134440 Sum of electronic and thermal Free Energies= -726.189245 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.244 47.435 115.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.873 Rotational 0.889 2.981 32.151 Vibrational 127.466 41.473 41.323 Vibration 1 0.593 1.985 6.251 Vibration 2 0.594 1.981 5.222 Vibration 3 0.595 1.979 4.981 Vibration 4 0.600 1.962 3.882 Vibration 5 0.610 1.930 3.048 Vibration 6 0.620 1.898 2.618 Vibration 7 0.648 1.808 1.943 Vibration 8 0.665 1.755 1.698 Vibration 9 0.681 1.707 1.521 Vibration 10 0.692 1.676 1.423 Vibration 11 0.776 1.444 0.920 Vibration 12 0.777 1.442 0.916 Vibration 13 0.839 1.289 0.703 Vibration 14 0.881 1.192 0.596 Vibration 15 0.905 1.141 0.545 Vibration 16 0.968 1.013 0.435 Vibration 17 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.109085D-69 -69.962233 -161.093995 Total V=0 0.103473D+20 19.014829 43.783262 Vib (Bot) 0.395691D-84 -84.402644 -194.344270 Vib (Bot) 1 0.853686D+01 0.931298 2.144393 Vib (Bot) 2 0.507649D+01 0.705563 1.624620 Vib (Bot) 3 0.449356D+01 0.652591 1.502645 Vib (Bot) 4 0.256302D+01 0.408753 0.941188 Vib (Bot) 5 0.165653D+01 0.219199 0.504724 Vib (Bot) 6 0.131194D+01 0.117913 0.271506 Vib (Bot) 7 0.890286D+00 -0.050470 -0.116212 Vib (Bot) 8 0.764540D+00 -0.116600 -0.268481 Vib (Bot) 9 0.680954D+00 -0.166882 -0.384260 Vib (Bot) 10 0.636651D+00 -0.196099 -0.451534 Vib (Bot) 11 0.428813D+00 -0.367732 -0.846735 Vib (Bot) 12 0.427526D+00 -0.369037 -0.849740 Vib (Bot) 13 0.345777D+00 -0.461203 -1.061960 Vib (Bot) 14 0.305000D+00 -0.515700 -1.187444 Vib (Bot) 15 0.285666D+00 -0.544141 -1.252931 Vib (Bot) 16 0.243067D+00 -0.614273 -1.414416 Vib (Bot) 17 0.238370D+00 -0.622748 -1.433930 Vib (V=0) 0.375334D+05 4.574418 10.532986 Vib (V=0) 1 0.905149D+01 0.956720 2.202929 Vib (V=0) 2 0.560105D+01 0.748270 1.722955 Vib (V=0) 3 0.502129D+01 0.700816 1.613687 Vib (V=0) 4 0.311134D+01 0.492947 1.135053 Vib (V=0) 5 0.223034D+01 0.348372 0.802155 Vib (V=0) 6 0.190399D+01 0.279664 0.643951 Vib (V=0) 7 0.152108D+01 0.182153 0.419422 Vib (V=0) 8 0.141352D+01 0.150302 0.346084 Vib (V=0) 9 0.134481D+01 0.128660 0.296251 Vib (V=0) 10 0.130952D+01 0.117112 0.269661 Vib (V=0) 11 0.115870D+01 0.063969 0.147295 Vib (V=0) 12 0.115786D+01 0.063656 0.146573 Vib (V=0) 13 0.110792D+01 0.044507 0.102481 Vib (V=0) 14 0.108568D+01 0.035703 0.082210 Vib (V=0) 15 0.107585D+01 0.031752 0.073113 Vib (V=0) 16 0.105595D+01 0.023644 0.054442 Vib (V=0) 17 0.105391D+01 0.022805 0.052511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116262D+09 8.065438 18.571357 Rotational 0.237123D+07 6.374973 14.678918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009102 -0.000011098 -0.000014285 2 8 0.000004748 -0.000009533 0.000010458 3 6 -0.000005696 0.000006659 -0.000005622 4 6 -0.000000590 0.000000348 0.000017177 5 6 -0.000003284 -0.000001348 -0.000000357 6 1 -0.000001537 -0.000003277 0.000000886 7 1 -0.000001688 -0.000001502 -0.000000747 8 6 -0.000001633 0.000004572 -0.000008738 9 8 0.000000548 -0.000003770 0.000003188 10 8 -0.000000588 -0.000002333 0.000001576 11 1 0.000003656 -0.000001169 0.000000931 12 1 0.000000124 0.000004041 0.000000776 13 8 0.000006579 0.000001379 0.000004312 14 6 0.000000454 0.000026879 -0.000030284 15 6 0.000002327 -0.000009390 0.000007904 16 6 0.000005137 0.000000443 0.000004669 17 6 -0.000000800 0.000005480 -0.000000891 18 6 -0.000000530 -0.000005097 0.000001808 19 6 0.000003574 -0.000006392 0.000007978 20 1 0.000000168 0.000002398 0.000002897 21 1 -0.000001426 -0.000000815 -0.000000709 22 1 0.000000082 -0.000000338 -0.000002558 23 1 -0.000001937 0.000002016 0.000001067 24 1 -0.000000057 0.000002318 0.000002894 25 1 0.000001469 -0.000000470 -0.000004332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030284 RMS 0.000006722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024395 RMS 0.000004139 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 --- 0.00095 0.00193 0.00249 0.00477 0.01589 Eigenvalues --- 0.01680 0.01721 0.01950 0.02028 0.02288 Eigenvalues --- 0.02313 0.02466 0.02662 0.02741 0.02833 Eigenvalues --- 0.02874 0.03735 0.04098 0.04479 0.04778 Eigenvalues --- 0.04910 0.05356 0.05931 0.06063 0.07692 Eigenvalues --- 0.08883 0.10948 0.11064 0.11511 0.11966 Eigenvalues --- 0.12384 0.12797 0.13023 0.15371 0.17697 Eigenvalues --- 0.18289 0.19278 0.19612 0.19651 0.19840 Eigenvalues --- 0.20256 0.21607 0.22342 0.23859 0.24682 Eigenvalues --- 0.27682 0.28170 0.29563 0.31223 0.33209 Eigenvalues --- 0.33371 0.33493 0.34083 0.34419 0.35167 Eigenvalues --- 0.35507 0.35543 0.35750 0.35878 0.36125 Eigenvalues --- 0.40450 0.40927 0.41248 0.46026 0.46162 Eigenvalues --- 0.50542 0.51040 0.86825 0.89757 Angle between quadratic step and forces= 69.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013495 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75145 0.00001 0.00000 0.00007 0.00007 2.75152 R2 2.90824 -0.00000 0.00000 -0.00002 -0.00002 2.90823 R3 2.84360 -0.00001 0.00000 -0.00005 -0.00005 2.84355 R4 2.06677 0.00000 0.00000 0.00001 0.00001 2.06678 R5 2.55759 0.00000 0.00000 -0.00001 -0.00001 2.55758 R6 2.91233 -0.00000 0.00000 -0.00003 -0.00003 2.91230 R7 2.25679 0.00001 0.00000 0.00001 0.00001 2.25679 R8 2.88335 0.00001 0.00000 0.00004 0.00004 2.88339 R9 2.86142 0.00000 0.00000 -0.00001 -0.00001 2.86141 R10 2.06585 0.00000 0.00000 0.00001 0.00001 2.06586 R11 2.06073 0.00000 0.00000 0.00001 0.00001 2.06074 R12 2.05883 -0.00000 0.00000 0.00000 0.00000 2.05884 R13 2.27367 0.00000 0.00000 0.00001 0.00001 2.27367 R14 2.54486 0.00000 0.00000 0.00001 0.00001 2.54487 R15 1.83463 0.00000 0.00000 0.00001 0.00001 1.83464 R16 2.63803 0.00001 0.00000 0.00004 0.00004 2.63807 R17 2.63326 -0.00001 0.00000 -0.00005 -0.00005 2.63321 R18 2.62458 -0.00000 0.00000 -0.00002 -0.00002 2.62456 R19 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R20 2.63169 0.00000 0.00000 0.00002 0.00002 2.63171 R21 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R22 2.62611 -0.00000 0.00000 -0.00002 -0.00002 2.62609 R23 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R24 2.62990 0.00000 0.00000 0.00002 0.00002 2.62991 R25 2.04732 0.00000 0.00000 0.00000 0.00000 2.04733 R26 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 A1 1.81994 -0.00001 0.00000 -0.00006 -0.00006 1.81988 A2 1.92806 0.00000 0.00000 -0.00003 -0.00003 1.92803 A3 1.86000 0.00000 0.00000 0.00003 0.00003 1.86004 A4 2.01540 0.00000 0.00000 0.00001 0.00001 2.01541 A5 1.92680 0.00000 0.00000 0.00000 0.00000 1.92681 A6 1.90631 -0.00000 0.00000 0.00004 0.00004 1.90635 A7 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A8 1.90140 -0.00000 0.00000 -0.00000 -0.00000 1.90140 A9 2.15043 0.00001 0.00000 0.00003 0.00003 2.15046 A10 2.23132 -0.00001 0.00000 -0.00003 -0.00003 2.23129 A11 1.79451 0.00000 0.00000 -0.00001 -0.00001 1.79451 A12 1.93489 0.00000 0.00000 0.00008 0.00008 1.93497 A13 1.85818 -0.00000 0.00000 -0.00003 -0.00003 1.85815 A14 2.00512 -0.00000 0.00000 -0.00004 -0.00004 2.00508 A15 1.96376 0.00000 0.00000 -0.00001 -0.00001 1.96375 A16 1.90007 0.00000 0.00000 0.00001 0.00001 1.90008 A17 1.79538 0.00000 0.00000 -0.00000 -0.00000 1.79538 A18 1.92579 0.00000 0.00000 -0.00001 -0.00001 1.92577 A19 1.95072 -0.00000 0.00000 0.00000 0.00000 1.95072 A20 1.91055 -0.00000 0.00000 -0.00001 -0.00001 1.91055 A21 1.98605 0.00000 0.00000 0.00002 0.00002 1.98607 A22 1.89385 0.00000 0.00000 0.00000 0.00000 1.89385 A23 2.17777 0.00000 0.00000 -0.00000 -0.00000 2.17777 A24 1.94987 0.00000 0.00000 0.00002 0.00002 1.94989 A25 2.15554 -0.00000 0.00000 -0.00002 -0.00002 2.15552 A26 1.87250 0.00000 0.00000 0.00001 0.00001 1.87252 A27 2.11413 -0.00002 0.00000 -0.00013 -0.00013 2.11400 A28 2.08879 0.00002 0.00000 0.00010 0.00010 2.08890 A29 2.07981 0.00000 0.00000 0.00002 0.00002 2.07983 A30 2.09933 -0.00000 0.00000 -0.00001 -0.00001 2.09932 A31 2.09160 -0.00000 0.00000 -0.00001 -0.00001 2.09159 A32 2.09212 0.00000 0.00000 0.00002 0.00002 2.09214 A33 2.09899 -0.00000 0.00000 -0.00001 -0.00001 2.09898 A34 2.08915 0.00000 0.00000 0.00001 0.00001 2.08916 A35 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A36 2.08989 0.00000 0.00000 0.00001 0.00001 2.08990 A37 2.09628 0.00000 0.00000 0.00001 0.00001 2.09629 A38 2.09699 -0.00000 0.00000 -0.00002 -0.00002 2.09697 A39 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A40 2.09789 -0.00000 0.00000 -0.00001 -0.00001 2.09788 A41 2.09163 0.00000 0.00000 0.00001 0.00001 2.09163 A42 2.10464 -0.00000 0.00000 -0.00001 -0.00001 2.10462 A43 2.08928 -0.00000 0.00000 -0.00001 -0.00001 2.08927 A44 2.08925 0.00000 0.00000 0.00003 0.00003 2.08928 D1 0.35082 0.00000 0.00000 0.00018 0.00018 0.35100 D2 2.52653 0.00000 0.00000 0.00013 0.00013 2.52667 D3 -1.68777 0.00000 0.00000 0.00019 0.00019 -1.68759 D4 -0.51645 0.00000 0.00000 -0.00013 -0.00013 -0.51658 D5 1.52028 0.00000 0.00000 -0.00014 -0.00014 1.52013 D6 -2.65390 -0.00000 0.00000 -0.00015 -0.00015 -2.65405 D7 -2.63518 0.00000 0.00000 -0.00006 -0.00006 -2.63524 D8 -0.59846 0.00000 0.00000 -0.00007 -0.00007 -0.59853 D9 1.51055 0.00000 0.00000 -0.00008 -0.00008 1.51047 D10 1.47524 0.00000 0.00000 -0.00012 -0.00012 1.47512 D11 -2.77122 0.00000 0.00000 -0.00014 -0.00014 -2.77136 D12 -0.66221 -0.00000 0.00000 -0.00015 -0.00015 -0.66236 D13 -0.79730 0.00000 0.00000 0.00001 0.00001 -0.79729 D14 2.37680 0.00000 0.00000 0.00008 0.00008 2.37688 D15 1.26208 -0.00000 0.00000 -0.00008 -0.00008 1.26200 D16 -1.84701 -0.00000 0.00000 -0.00001 -0.00001 -1.84702 D17 -2.83772 -0.00000 0.00000 -0.00004 -0.00004 -2.83776 D18 0.33638 -0.00000 0.00000 0.00003 0.00003 0.33641 D19 -0.03128 -0.00000 0.00000 -0.00014 -0.00014 -0.03142 D20 3.10126 0.00000 0.00000 -0.00014 -0.00014 3.10112 D21 -0.30219 0.00000 0.00000 0.00005 0.00005 -0.30214 D22 -2.45360 0.00000 0.00000 0.00007 0.00007 -2.45353 D23 1.76557 0.00000 0.00000 0.00003 0.00003 1.76559 D24 2.84900 -0.00000 0.00000 0.00005 0.00005 2.84905 D25 0.69759 0.00000 0.00000 0.00006 0.00006 0.69765 D26 -1.36643 0.00000 0.00000 0.00002 0.00002 -1.36641 D27 0.48834 0.00000 0.00000 0.00007 0.00007 0.48841 D28 -1.55921 -0.00000 0.00000 0.00009 0.00009 -1.55912 D29 2.60184 -0.00000 0.00000 0.00008 0.00008 2.60192 D30 2.59214 0.00000 0.00000 0.00014 0.00014 2.59228 D31 0.54459 0.00000 0.00000 0.00016 0.00016 0.54475 D32 -1.57754 0.00000 0.00000 0.00015 0.00015 -1.57739 D33 -1.50379 0.00000 0.00000 0.00011 0.00011 -1.50369 D34 2.73184 0.00000 0.00000 0.00013 0.00013 2.73197 D35 0.60971 0.00000 0.00000 0.00012 0.00012 0.60982 D36 1.49004 -0.00000 0.00000 -0.00025 -0.00025 1.48980 D37 -1.64800 -0.00000 0.00000 -0.00027 -0.00027 -1.64827 D38 -0.53467 -0.00000 0.00000 -0.00026 -0.00026 -0.53493 D39 2.61047 -0.00000 0.00000 -0.00029 -0.00029 2.61019 D40 -2.75472 0.00000 0.00000 -0.00023 -0.00023 -2.75495 D41 0.39042 -0.00000 0.00000 -0.00025 -0.00025 0.39017 D42 3.07831 0.00000 0.00000 0.00011 0.00011 3.07842 D43 -0.05978 0.00000 0.00000 0.00009 0.00009 -0.05970 D44 -3.10551 0.00000 0.00000 0.00005 0.00005 -3.10547 D45 0.05388 0.00000 0.00000 0.00012 0.00012 0.05400 D46 0.00373 -0.00000 0.00000 -0.00002 -0.00002 0.00372 D47 -3.12005 0.00000 0.00000 0.00005 0.00005 -3.12000 D48 3.09689 -0.00000 0.00000 -0.00008 -0.00008 3.09681 D49 -0.04968 -0.00000 0.00000 -0.00013 -0.00013 -0.04981 D50 -0.01283 -0.00000 0.00000 -0.00001 -0.00001 -0.01284 D51 3.12378 -0.00000 0.00000 -0.00006 -0.00006 3.12372 D52 0.00658 0.00000 0.00000 0.00003 0.00003 0.00661 D53 -3.13292 0.00000 0.00000 0.00007 0.00007 -3.13285 D54 3.13036 -0.00000 0.00000 -0.00003 -0.00003 3.13033 D55 -0.00914 -0.00000 0.00000 0.00000 0.00000 -0.00914 D56 -0.00787 -0.00000 0.00000 -0.00002 -0.00002 -0.00789 D57 3.14094 -0.00000 0.00000 -0.00005 -0.00005 3.14089 D58 3.13163 -0.00000 0.00000 -0.00005 -0.00005 3.13157 D59 -0.00275 -0.00000 0.00000 -0.00008 -0.00008 -0.00283 D60 -0.00118 -0.00000 0.00000 -0.00001 -0.00001 -0.00119 D61 -3.13201 0.00000 0.00000 0.00001 0.00001 -3.13199 D62 3.13319 0.00000 0.00000 0.00002 0.00002 3.13321 D63 0.00237 0.00000 0.00000 0.00005 0.00005 0.00241 D64 0.01161 0.00000 0.00000 0.00003 0.00003 0.01164 D65 -3.12500 0.00000 0.00000 0.00007 0.00007 -3.12493 D66 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D67 0.00586 0.00000 0.00000 0.00005 0.00005 0.00591 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-8.308122D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.456 -DE/DX = 0.0 ! ! R2 R(1,5) 1.539 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5048 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3534 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5411 -DE/DX = 0.0 ! ! R7 R(3,13) 1.1942 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5258 -DE/DX = 0.0 ! ! R9 R(4,8) 1.5142 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0932 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2032 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3467 -DE/DX = 0.0 ! ! R15 R(10,11) 0.9708 -DE/DX = 0.0 ! ! R16 R(14,15) 1.396 -DE/DX = 0.0 ! ! R17 R(14,19) 1.3935 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3889 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0833 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0834 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3897 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0834 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3917 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.2748 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.4698 -DE/DX = 0.0 ! ! A3 A(2,1,25) 106.5704 -DE/DX = 0.0 ! ! A4 A(5,1,14) 115.474 -DE/DX = 0.0 ! ! A5 A(5,1,25) 110.3977 -DE/DX = 0.0 ! ! A6 A(14,1,25) 109.2234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7659 -DE/DX = 0.0 ! ! A8 A(2,3,4) 108.9423 -DE/DX = 0.0 ! ! A9 A(2,3,13) 123.2103 -DE/DX = 0.0 ! ! A10 A(4,3,13) 127.845 -DE/DX = 0.0 ! ! A11 A(3,4,5) 102.818 -DE/DX = 0.0 ! ! A12 A(3,4,8) 110.8611 -DE/DX = 0.0 ! ! A13 A(3,4,12) 106.4657 -DE/DX = 0.0 ! ! A14 A(5,4,8) 114.8851 -DE/DX = 0.0 ! ! A15 A(5,4,12) 112.515 -DE/DX = 0.0 ! ! A16 A(8,4,12) 108.8659 -DE/DX = 0.0 ! ! A17 A(1,5,4) 102.8678 -DE/DX = 0.0 ! ! A18 A(1,5,6) 110.3395 -DE/DX = 0.0 ! ! A19 A(1,5,7) 111.7681 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.4666 -DE/DX = 0.0 ! ! A21 A(4,5,7) 113.7924 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.5097 -DE/DX = 0.0 ! ! A23 A(4,8,9) 124.7771 -DE/DX = 0.0 ! ! A24 A(4,8,10) 111.719 -DE/DX = 0.0 ! ! A25 A(9,8,10) 123.5035 -DE/DX = 0.0 ! ! A26 A(8,10,11) 107.2866 -DE/DX = 0.0 ! ! A27 A(1,14,15) 121.1307 -DE/DX = 0.0 ! ! A28 A(1,14,19) 119.679 -DE/DX = 0.0 ! ! A29 A(15,14,19) 119.1646 -DE/DX = 0.0 ! ! A30 A(14,15,16) 120.2826 -DE/DX = 0.0 ! ! A31 A(14,15,24) 119.8399 -DE/DX = 0.0 ! ! A32 A(16,15,24) 119.8697 -DE/DX = 0.0 ! ! A33 A(15,16,17) 120.2634 -DE/DX = 0.0 ! ! A34 A(15,16,23) 119.6995 -DE/DX = 0.0 ! ! A35 A(17,16,23) 120.0371 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.7421 -DE/DX = 0.0 ! ! A37 A(16,17,22) 120.1079 -DE/DX = 0.0 ! ! A38 A(18,17,22) 120.1487 -DE/DX = 0.0 ! ! A39 A(17,18,19) 119.9555 -DE/DX = 0.0 ! ! A40 A(17,18,21) 120.2004 -DE/DX = 0.0 ! ! A41 A(19,18,21) 119.8413 -DE/DX = 0.0 ! ! A42 A(14,19,18) 120.5869 -DE/DX = 0.0 ! ! A43 A(14,19,20) 119.7072 -DE/DX = 0.0 ! ! A44 A(18,19,20) 119.7053 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 20.1007 -DE/DX = 0.0 ! ! D2 D(14,1,2,3) 144.7596 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -96.7023 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -29.5904 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 87.1055 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -152.0573 -DE/DX = 0.0 ! ! D7 D(14,1,5,4) -150.985 -DE/DX = 0.0 ! ! D8 D(14,1,5,6) -34.2891 -DE/DX = 0.0 ! ! D9 D(14,1,5,7) 86.5481 -DE/DX = 0.0 ! ! D10 D(25,1,5,4) 84.5249 -DE/DX = 0.0 ! ! D11 D(25,1,5,6) -158.7792 -DE/DX = 0.0 ! ! D12 D(25,1,5,7) -37.942 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) -45.6818 -DE/DX = 0.0 ! ! D14 D(2,1,14,19) 136.1808 -DE/DX = 0.0 ! ! D15 D(5,1,14,15) 72.3118 -DE/DX = 0.0 ! ! D16 D(5,1,14,19) -105.8256 -DE/DX = 0.0 ! ! D17 D(25,1,14,15) -162.5894 -DE/DX = 0.0 ! ! D18 D(25,1,14,19) 19.2732 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.7919 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 177.6892 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -17.3141 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -140.5807 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 101.1595 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 163.2356 -DE/DX = 0.0 ! ! D25 D(13,3,4,8) 39.969 -DE/DX = 0.0 ! ! D26 D(13,3,4,12) -78.2908 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 27.9799 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -89.3361 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) 149.0747 -DE/DX = 0.0 ! ! D30 D(8,4,5,1) 148.5189 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 31.2029 -DE/DX = 0.0 ! ! D32 D(8,4,5,7) -90.3864 -DE/DX = 0.0 ! ! D33 D(12,4,5,1) -86.161 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 156.523 -DE/DX = 0.0 ! ! D35 D(12,4,5,7) 34.9337 -DE/DX = 0.0 ! ! D36 D(3,4,8,9) 85.3733 -DE/DX = 0.0 ! ! D37 D(3,4,8,10) -94.4233 -DE/DX = 0.0 ! ! D38 D(5,4,8,9) -30.6344 -DE/DX = 0.0 ! ! D39 D(5,4,8,10) 149.569 -DE/DX = 0.0 ! ! D40 D(12,4,8,9) -157.8339 -DE/DX = 0.0 ! ! D41 D(12,4,8,10) 22.3696 -DE/DX = 0.0 ! ! D42 D(4,8,10,11) 176.3742 -DE/DX = 0.0 ! ! D43 D(9,8,10,11) -3.4254 -DE/DX = 0.0 ! ! D44 D(1,14,15,16) -177.9329 -DE/DX = 0.0 ! ! D45 D(1,14,15,24) 3.0873 -DE/DX = 0.0 ! ! D46 D(19,14,15,16) 0.214 -DE/DX = 0.0 ! ! D47 D(19,14,15,24) -178.7658 -DE/DX = 0.0 ! ! D48 D(1,14,19,18) 177.439 -DE/DX = 0.0 ! ! D49 D(1,14,19,20) -2.8462 -DE/DX = 0.0 ! ! D50 D(15,14,19,18) -0.7352 -DE/DX = 0.0 ! ! D51 D(15,14,19,20) 178.9796 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 0.3769 -DE/DX = 0.0 ! ! D53 D(14,15,16,23) -179.5032 -DE/DX = 0.0 ! ! D54 D(24,15,16,17) 179.3564 -DE/DX = 0.0 ! ! D55 D(24,15,16,23) -0.5237 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) -0.4507 -DE/DX = 0.0 ! ! D57 D(15,16,17,22) 179.9627 -DE/DX = 0.0 ! ! D58 D(23,16,17,18) 179.429 -DE/DX = 0.0 ! ! D59 D(23,16,17,22) -0.1576 -DE/DX = 0.0 ! ! D60 D(16,17,18,19) -0.0677 -DE/DX = 0.0 ! ! D61 D(16,17,18,21) -179.4509 -DE/DX = 0.0 ! ! D62 D(22,17,18,19) 179.5187 -DE/DX = 0.0 ! ! D63 D(22,17,18,21) 0.1355 -DE/DX = 0.0 ! ! D64 D(17,18,19,14) 0.6652 -DE/DX = 0.0 ! ! D65 D(17,18,19,20) -179.0496 -DE/DX = 0.0 ! ! D66 D(21,18,19,14) -179.9494 -DE/DX = 0.0 ! ! D67 D(21,18,19,20) 0.3358 -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 0.167140D+01 0.424828D+01 0.141707D+02 x 0.266629D+00 0.677703D+00 0.226057D+01 y -0.204231D+00 -0.519103D+00 -0.173154D+01 z -0.163731D+01 -0.416162D+01 -0.138817D+02 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 0.138310D+03 0.204955D+02 0.228043D+02 aniso 0.749141D+02 0.111011D+02 0.123517D+02 xx 0.153645D+03 0.227679D+02 0.253327D+02 yx 0.232266D+02 0.344183D+01 0.382955D+01 yy 0.119841D+03 0.177585D+02 0.197590D+02 zx 0.322011D+02 0.477171D+01 0.530924D+01 zy 0.112377D+01 0.166526D+00 0.185285D+00 zz 0.141445D+03 0.209600D+02 0.233212D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.22127520 -0.06058444 0.68486624 8 0.30849128 -0.63649882 -2.00422507 6 2.69675547 -0.55136006 -2.91538811 6 4.50219468 0.22083857 -0.76463050 6 2.71461625 1.34566222 1.19828305 1 2.48573218 3.36256813 0.84286197 1 3.34825171 1.09205394 3.14070073 6 6.51998390 2.01009684 -1.72108787 8 6.27859024 4.26436100 -1.89307909 8 8.64447492 0.77089802 -2.37473973 1 9.80669312 2.00958689 -3.06811845 1 5.40678870 -1.51626411 -0.10741968 8 3.22073849 -1.03438956 -5.05669767 6 -2.14772931 1.37960358 1.31709660 6 -2.94782161 3.40810737 -0.16756113 6 -5.09518954 4.76524157 0.49229533 6 -6.45961062 4.12269633 2.64897560 6 -5.67503505 2.10352486 4.13350324 6 -3.53470165 0.73190383 3.45972074 1 -2.94580121 -0.86115316 4.60800880 1 -6.73551699 1.58093619 5.80497382 1 -8.13333295 5.18529276 3.15986520 1 -5.70871252 6.32672901 -0.68117695 1 -1.90679694 3.90579574 -1.85846321 1 0.19994452 -1.87424142 1.67569768 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167140D+01 0.424828D+01 0.141707D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.167140D+01 0.424828D+01 0.141707D+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 0.138310D+03 0.204955D+02 0.228043D+02 aniso 0.749141D+02 0.111011D+02 0.123517D+02 xx 0.163928D+03 0.242916D+02 0.270281D+02 yx -0.190078D+02 -0.281667D+01 -0.313397D+01 yy 0.120270D+03 0.178222D+02 0.198299D+02 zx -0.311700D+02 -0.461892D+01 -0.513924D+01 zy -0.427442D+01 -0.633403D+00 -0.704756D+00 zz 0.130733D+03 0.193726D+02 0.215549D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C11H10O4\ESSELMAN\21-Ju l-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C11H10O4 lactone\\0,1\C,0.1737182975,-0.0113130547,-0.3 402614221\O,-0.0047252695,0.465482902,1.0238420705\C,1.1654823521,0.49 21303184,1.7032881011\C,2.2861338832,-0.0430802325,0.7907112835\C,1.51 21897472,-0.7700602431,-0.3049994961\H,1.3521137196,-1.8075217155,-0.0 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 2 hours 53 minutes 18.3 seconds. Elapsed time: 0 days 0 hours 10 minutes 53.4 seconds. File lengths (MBytes): RWF= 457 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 20:27:51 2026.