Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556239/Gau-2888.inp" -scrdir="/scratch/webmo-13362/556239/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2889. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C10H12O4 D-A product -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 8 D6 0 H 6 B9 7 A8 8 D7 0 H 5 B10 6 A9 7 D8 0 C 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 O 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 O 15 B15 14 A14 13 D13 0 C 15 B16 14 A15 13 D14 0 H 17 B17 15 A16 14 D15 0 O 13 B18 14 A17 15 D16 0 H 12 B19 13 A18 14 D17 0 H 4 B20 5 A19 6 D18 0 H 3 B21 4 A20 5 D19 0 H 2 B22 3 A21 4 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.53314 B2 1.5143 B3 1.33765 B4 1.51065 B5 1.53556 B6 1.42311 B7 0.97 B8 1.10157 B9 1.09063 B10 1.10506 B11 1.55435 B12 1.52845 B13 1.38814 B14 1.38599 B15 1.19856 B16 1.52348 B17 1.09479 B18 1.19821 B19 1.0963 B20 1.08805 B21 1.08802 B22 1.1019 B23 1.09325 B24 1.09454 B25 1.09579 A1 113.4403 A2 119.44537 A3 118.22645 A4 114.48924 A5 112.04589 A6 107.82307 A7 111.31019 A8 105.91065 A9 106.43652 A10 113.77754 A11 112.47733 A12 109.77907 A13 111.36098 A14 121.10454 A15 109.97217 A16 106.84774 A17 120.60552 A18 106.68702 A19 119.76229 A20 121.76134 A21 107.11189 A22 111.93271 A23 111.46824 A24 109.50941 D1 -176.27619 D2 2.63735 D3 175.72576 D4 176.00432 D5 -70.45607 D6 51.54872 D7 168.84662 D8 56.44581 D9 -59.03499 D10 -63.82236 D11 -132.79135 D12 3.99483 D13 -176.00382 D14 3.92927 D15 -128.93929 D16 -177.14081 D17 108.38314 D18 -2.55882 D19 -178.64458 D20 65.63487 D21 59.58284 D22 179.923 D23 -60.47115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 estimate D2E/DX2 ! ! R2 R(1,24) 1.0933 estimate D2E/DX2 ! ! R3 R(1,25) 1.0945 estimate D2E/DX2 ! ! R4 R(1,26) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.5143 estimate D2E/DX2 ! ! R6 R(2,17) 1.5734 estimate D2E/DX2 ! ! R7 R(2,23) 1.1019 estimate D2E/DX2 ! ! R8 R(3,4) 1.3376 estimate D2E/DX2 ! ! R9 R(3,22) 1.088 estimate D2E/DX2 ! ! R10 R(4,5) 1.5106 estimate D2E/DX2 ! ! R11 R(4,21) 1.0881 estimate D2E/DX2 ! ! R12 R(5,6) 1.5356 estimate D2E/DX2 ! ! R13 R(5,11) 1.1051 estimate D2E/DX2 ! ! R14 R(5,12) 1.5543 estimate D2E/DX2 ! ! R15 R(6,7) 1.4231 estimate D2E/DX2 ! ! R16 R(6,9) 1.1016 estimate D2E/DX2 ! ! R17 R(6,10) 1.0906 estimate D2E/DX2 ! ! R18 R(7,8) 0.97 estimate D2E/DX2 ! ! R19 R(12,13) 1.5285 estimate D2E/DX2 ! ! R20 R(12,17) 1.5466 estimate D2E/DX2 ! ! R21 R(12,20) 1.0963 estimate D2E/DX2 ! ! R22 R(13,14) 1.3881 estimate D2E/DX2 ! ! R23 R(13,19) 1.1982 estimate D2E/DX2 ! ! R24 R(14,15) 1.386 estimate D2E/DX2 ! ! R25 R(15,16) 1.1986 estimate D2E/DX2 ! ! R26 R(15,17) 1.5235 estimate D2E/DX2 ! ! R27 R(17,18) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,24) 111.9327 estimate D2E/DX2 ! ! A2 A(2,1,25) 111.4682 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.5094 estimate D2E/DX2 ! ! A4 A(24,1,25) 107.4193 estimate D2E/DX2 ! ! A5 A(24,1,26) 108.2495 estimate D2E/DX2 ! ! A6 A(25,1,26) 108.1276 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.4403 estimate D2E/DX2 ! ! A8 A(1,2,17) 114.2279 estimate D2E/DX2 ! ! A9 A(1,2,23) 107.2065 estimate D2E/DX2 ! ! A10 A(3,2,17) 110.3369 estimate D2E/DX2 ! ! A11 A(3,2,23) 107.1119 estimate D2E/DX2 ! ! A12 A(17,2,23) 103.7473 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.4454 estimate D2E/DX2 ! ! A14 A(2,3,22) 118.7812 estimate D2E/DX2 ! ! A15 A(4,3,22) 121.7613 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.2265 estimate D2E/DX2 ! ! A17 A(3,4,21) 121.9881 estimate D2E/DX2 ! ! A18 A(5,4,21) 119.7623 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.4892 estimate D2E/DX2 ! ! A20 A(4,5,11) 108.258 estimate D2E/DX2 ! ! A21 A(4,5,12) 108.0636 estimate D2E/DX2 ! ! A22 A(6,5,11) 106.4365 estimate D2E/DX2 ! ! A23 A(6,5,12) 113.7775 estimate D2E/DX2 ! ! A24 A(11,5,12) 105.279 estimate D2E/DX2 ! ! A25 A(5,6,7) 112.0459 estimate D2E/DX2 ! ! A26 A(5,6,9) 108.7381 estimate D2E/DX2 ! ! A27 A(5,6,10) 110.619 estimate D2E/DX2 ! ! A28 A(7,6,9) 111.3102 estimate D2E/DX2 ! ! A29 A(7,6,10) 105.9106 estimate D2E/DX2 ! ! A30 A(9,6,10) 108.1355 estimate D2E/DX2 ! ! A31 A(6,7,8) 107.8231 estimate D2E/DX2 ! ! A32 A(5,12,13) 112.4773 estimate D2E/DX2 ! ! A33 A(5,12,17) 113.4198 estimate D2E/DX2 ! ! A34 A(5,12,20) 108.48 estimate D2E/DX2 ! ! A35 A(13,12,17) 103.6746 estimate D2E/DX2 ! ! A36 A(13,12,20) 106.687 estimate D2E/DX2 ! ! A37 A(17,12,20) 111.8899 estimate D2E/DX2 ! ! A38 A(12,13,14) 109.7791 estimate D2E/DX2 ! ! A39 A(12,13,19) 129.6036 estimate D2E/DX2 ! ! A40 A(14,13,19) 120.6055 estimate D2E/DX2 ! ! A41 A(13,14,15) 111.361 estimate D2E/DX2 ! ! A42 A(14,15,16) 121.1045 estimate D2E/DX2 ! ! A43 A(14,15,17) 109.9722 estimate D2E/DX2 ! ! A44 A(16,15,17) 128.9233 estimate D2E/DX2 ! ! A45 A(2,17,12) 113.1602 estimate D2E/DX2 ! ! A46 A(2,17,15) 112.6875 estimate D2E/DX2 ! ! A47 A(2,17,18) 107.7135 estimate D2E/DX2 ! ! A48 A(12,17,15) 103.8369 estimate D2E/DX2 ! ! A49 A(12,17,18) 112.4714 estimate D2E/DX2 ! ! A50 A(15,17,18) 106.8477 estimate D2E/DX2 ! ! D1 D(24,1,2,3) 59.5828 estimate D2E/DX2 ! ! D2 D(24,1,2,17) -68.0426 estimate D2E/DX2 ! ! D3 D(24,1,2,23) 177.617 estimate D2E/DX2 ! ! D4 D(25,1,2,3) 179.923 estimate D2E/DX2 ! ! D5 D(25,1,2,17) 52.2976 estimate D2E/DX2 ! ! D6 D(25,1,2,23) -62.0428 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -60.4712 estimate D2E/DX2 ! ! D8 D(26,1,2,17) 171.9034 estimate D2E/DX2 ! ! D9 D(26,1,2,23) 57.563 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -176.2762 estimate D2E/DX2 ! ! D11 D(1,2,3,22) 4.9674 estimate D2E/DX2 ! ! D12 D(17,2,3,4) -46.6546 estimate D2E/DX2 ! ! D13 D(17,2,3,22) 134.589 estimate D2E/DX2 ! ! D14 D(23,2,3,4) 65.6349 estimate D2E/DX2 ! ! D15 D(23,2,3,22) -113.1216 estimate D2E/DX2 ! ! D16 D(1,2,17,12) 165.6987 estimate D2E/DX2 ! ! D17 D(1,2,17,15) 48.2619 estimate D2E/DX2 ! ! D18 D(1,2,17,18) -69.3381 estimate D2E/DX2 ! ! D19 D(3,2,17,12) 36.5006 estimate D2E/DX2 ! ! D20 D(3,2,17,15) -80.9363 estimate D2E/DX2 ! ! D21 D(3,2,17,18) 161.4637 estimate D2E/DX2 ! ! D22 D(23,2,17,12) -77.9389 estimate D2E/DX2 ! ! D23 D(23,2,17,15) 164.6243 estimate D2E/DX2 ! ! D24 D(23,2,17,18) 47.0243 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 2.6373 estimate D2E/DX2 ! ! D26 D(2,3,4,21) -179.1184 estimate D2E/DX2 ! ! D27 D(22,3,4,5) -178.6446 estimate D2E/DX2 ! ! D28 D(22,3,4,21) -0.4003 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 175.7258 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -65.7403 estimate D2E/DX2 ! ! D31 D(3,4,5,12) 47.805 estimate D2E/DX2 ! ! D32 D(21,4,5,6) -2.5588 estimate D2E/DX2 ! ! D33 D(21,4,5,11) 115.9751 estimate D2E/DX2 ! ! D34 D(21,4,5,12) -130.4796 estimate D2E/DX2 ! ! D35 D(4,5,6,7) 176.0043 estimate D2E/DX2 ! ! D36 D(4,5,6,9) 52.5411 estimate D2E/DX2 ! ! D37 D(4,5,6,10) -66.067 estimate D2E/DX2 ! ! D38 D(11,5,6,7) 56.4458 estimate D2E/DX2 ! ! D39 D(11,5,6,9) -67.0174 estimate D2E/DX2 ! ! D40 D(11,5,6,10) 174.3745 estimate D2E/DX2 ! ! D41 D(12,5,6,7) -59.035 estimate D2E/DX2 ! ! D42 D(12,5,6,9) 177.5018 estimate D2E/DX2 ! ! D43 D(12,5,6,10) 58.8937 estimate D2E/DX2 ! ! D44 D(4,5,12,13) 64.5047 estimate D2E/DX2 ! ! D45 D(4,5,12,17) -52.7552 estimate D2E/DX2 ! ! D46 D(4,5,12,20) -177.7252 estimate D2E/DX2 ! ! D47 D(6,5,12,13) -63.8224 estimate D2E/DX2 ! ! D48 D(6,5,12,17) 178.9177 estimate D2E/DX2 ! ! D49 D(6,5,12,20) 53.9477 estimate D2E/DX2 ! ! D50 D(11,5,12,13) -179.9827 estimate D2E/DX2 ! ! D51 D(11,5,12,17) 62.7574 estimate D2E/DX2 ! ! D52 D(11,5,12,20) -62.2126 estimate D2E/DX2 ! ! D53 D(5,6,7,8) -70.4561 estimate D2E/DX2 ! ! D54 D(9,6,7,8) 51.5487 estimate D2E/DX2 ! ! D55 D(10,6,7,8) 168.8466 estimate D2E/DX2 ! ! D56 D(5,12,13,14) -132.7914 estimate D2E/DX2 ! ! D57 D(5,12,13,19) 48.4773 estimate D2E/DX2 ! ! D58 D(17,12,13,14) -9.8788 estimate D2E/DX2 ! ! D59 D(17,12,13,19) 171.3898 estimate D2E/DX2 ! ! D60 D(20,12,13,14) 108.3831 estimate D2E/DX2 ! ! D61 D(20,12,13,19) -70.3482 estimate D2E/DX2 ! ! D62 D(5,12,17,2) 11.1564 estimate D2E/DX2 ! ! D63 D(5,12,17,15) 133.6643 estimate D2E/DX2 ! ! D64 D(5,12,17,18) -111.1916 estimate D2E/DX2 ! ! D65 D(13,12,17,2) -111.1321 estimate D2E/DX2 ! ! D66 D(13,12,17,15) 11.3757 estimate D2E/DX2 ! ! D67 D(13,12,17,18) 126.5199 estimate D2E/DX2 ! ! D68 D(20,12,17,2) 134.2704 estimate D2E/DX2 ! ! D69 D(20,12,17,15) -103.2217 estimate D2E/DX2 ! ! D70 D(20,12,17,18) 11.9225 estimate D2E/DX2 ! ! D71 D(12,13,14,15) 3.9948 estimate D2E/DX2 ! ! D72 D(19,13,14,15) -177.1408 estimate D2E/DX2 ! ! D73 D(13,14,15,16) -176.0038 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 3.9293 estimate D2E/DX2 ! ! D75 D(14,15,17,2) 112.951 estimate D2E/DX2 ! ! D76 D(14,15,17,12) -9.8686 estimate D2E/DX2 ! ! D77 D(14,15,17,18) -128.9393 estimate D2E/DX2 ! ! D78 D(16,15,17,2) -67.1226 estimate D2E/DX2 ! ! D79 D(16,15,17,12) 170.0577 estimate D2E/DX2 ! ! D80 D(16,15,17,18) 50.9871 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533141 3 6 0 1.389333 0.000000 2.135520 4 6 0 1.530252 -0.075654 3.463573 5 6 0 0.285347 -0.219630 4.307103 6 6 0 0.551313 -0.402121 5.808402 7 8 0 -0.654261 -0.441035 6.563600 8 1 0 -1.035366 0.450958 6.560658 9 1 0 1.212788 0.409058 6.151768 10 1 0 1.052982 -1.351999 5.996896 11 1 0 -0.310709 0.705308 4.205315 12 6 0 -0.591226 -1.342355 3.684928 13 6 0 0.086343 -2.711280 3.740696 14 8 0 -0.010514 -3.334084 2.503904 15 6 0 -0.606830 -2.505288 1.566641 16 8 0 -0.841875 -2.893470 0.457311 17 6 0 -0.875971 -1.136427 2.178828 18 1 0 -1.926459 -0.900884 1.979948 19 8 0 0.622836 -3.261114 4.660247 20 1 0 -1.515840 -1.424764 4.268174 21 1 0 2.507894 -0.064624 3.941018 22 1 0 2.247866 0.082572 1.472271 23 1 0 -0.494714 0.929085 1.859102 24 1 0 0.513444 -0.874544 -0.408349 25 1 0 -1.018602 -0.001369 -0.400586 26 1 0 0.509065 0.898713 -0.365951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533141 0.000000 3 C 2.547684 1.514301 0.000000 4 C 3.787312 2.464541 1.337650 0.000000 5 C 4.322128 2.797235 2.445975 1.510648 0.000000 6 C 5.848348 4.329377 3.788673 2.561860 1.535559 7 O 6.610856 5.091963 4.896804 3.809957 2.454316 8 H 6.657145 5.152793 5.066002 4.056064 2.696754 9 H 6.283505 4.792692 4.040885 2.749931 2.158283 10 H 6.236941 4.781399 4.105028 2.876554 2.174149 11 H 4.275356 2.781099 2.769775 2.132890 1.105058 12 C 3.966126 2.604160 2.850473 2.480765 1.554347 13 C 4.620747 3.497398 3.409606 3.017979 2.562956 14 O 4.169624 3.472551 3.634749 3.729918 3.610940 15 C 3.016467 2.577951 3.253423 3.750812 3.678362 16 O 3.047960 3.199740 4.020802 4.754439 4.820887 17 C 2.608846 1.573436 2.534747 2.926724 2.592051 18 H 2.905689 2.173125 3.439516 3.851103 3.282048 19 O 5.721949 4.560875 4.194834 3.521731 3.080461 20 H 4.748161 3.436296 3.875332 3.427267 2.167520 21 H 4.671759 3.477295 2.124895 1.088053 2.257822 22 H 2.688364 2.250205 1.088024 2.122567 3.461080 23 H 2.136399 1.101903 2.118782 2.772060 2.814382 24 H 1.093253 2.190396 2.829006 4.082145 4.766175 25 H 1.094541 2.185601 3.497140 4.629676 4.889811 26 H 1.095788 2.161801 2.799985 4.081356 4.810215 6 7 8 9 10 6 C 0.000000 7 O 1.423112 0.000000 8 H 1.952225 0.970001 0.000000 9 H 1.101572 2.092399 2.285420 0.000000 10 H 1.090628 2.016355 2.815968 1.775061 0.000000 11 H 2.130579 2.644549 2.477391 2.489475 3.049906 12 C 2.588161 3.017136 3.418049 3.522388 2.837025 13 C 3.134298 3.697472 4.382941 4.101055 2.805793 14 O 4.453287 5.026458 5.642173 5.367913 4.154597 15 C 4.874130 5.406755 5.819213 5.729556 4.869519 16 O 6.064814 6.583039 6.962290 6.896026 6.054223 17 C 3.968646 4.445105 4.663221 4.747177 4.283103 18 H 4.587502 4.779102 4.858439 5.382834 5.021597 19 O 3.081756 3.634085 4.487836 4.005351 2.369890 20 H 2.773305 2.641784 3.000779 3.788963 3.097196 21 H 2.725663 4.125390 4.436556 2.605588 2.828557 22 H 4.681373 5.883718 6.066878 4.803715 4.894688 23 H 4.296888 4.902549 4.756631 4.648976 4.971925 24 H 6.234790 7.082340 7.261049 6.721001 6.445636 25 H 6.416912 6.987556 6.975945 6.934039 6.858822 26 H 6.310039 7.153107 7.110813 6.573861 6.771069 11 12 13 14 15 11 H 0.000000 12 C 2.131294 0.000000 13 C 3.470821 1.528453 0.000000 14 O 4.393359 2.387264 1.388136 0.000000 15 C 4.166319 2.416567 2.291166 1.385987 0.000000 16 O 5.223110 3.589748 3.416928 2.252520 1.198559 17 C 2.796097 1.546552 2.417777 2.384196 1.523480 18 H 3.184769 2.210135 3.229418 3.140993 2.118102 19 O 4.100119 2.471201 1.198214 2.248616 3.413760 20 H 2.448162 1.096302 2.121402 3.004023 3.048297 21 H 2.933798 3.361952 3.592886 4.370017 4.614761 22 H 3.795212 3.871267 4.198041 4.223516 3.854246 23 H 2.364032 2.915886 4.138875 4.338759 3.448626 24 H 4.945812 4.265449 4.557476 3.847738 2.795518 25 H 4.713261 4.321147 5.070971 4.534236 3.210786 26 H 4.648215 4.758428 5.484095 5.140292 4.070301 16 17 18 19 20 16 O 0.000000 17 C 2.460078 0.000000 18 H 2.732242 1.094787 0.000000 19 O 4.466006 3.594185 4.387892 0.000000 20 H 4.139324 2.204073 2.383072 2.846022 0.000000 21 H 5.599959 3.962905 4.920225 3.779985 4.259982 22 H 4.408341 3.426884 4.318554 4.897362 4.924898 23 H 4.086253 2.124599 2.326646 5.162664 3.519507 24 H 2.581147 2.948311 3.414350 5.603423 5.127436 25 H 3.021832 2.821715 2.701902 6.239575 4.906182 26 H 4.108948 3.540623 3.830609 6.525318 5.565420 21 22 23 24 25 21 H 0.000000 22 H 2.486764 0.000000 23 H 3.786487 2.896198 0.000000 24 H 4.852916 2.731487 3.067702 0.000000 25 H 5.593720 3.766225 2.499278 1.763423 0.000000 26 H 4.844927 2.658679 2.441179 1.773769 1.773446 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894372 -1.614315 -0.166207 2 6 0 -1.377219 -1.410371 -0.250914 3 6 0 -0.664872 -1.634018 1.066527 4 6 0 0.652253 -1.415033 1.147365 5 6 0 1.365940 -0.891445 -0.076794 6 6 0 2.852441 -0.573477 0.140349 7 8 0 3.494327 -0.171801 -1.064593 8 1 0 3.564110 -0.951148 -1.637873 9 1 0 3.342682 -1.456594 0.579927 10 1 0 2.969576 0.260148 0.833760 11 1 0 1.323785 -1.668789 -0.861085 12 6 0 0.545272 0.302785 -0.639211 13 6 0 0.496652 1.485385 0.327878 14 8 0 -0.808368 1.944101 0.443734 15 6 0 -1.688580 1.148615 -0.272777 16 8 0 -2.851521 1.427694 -0.351688 17 6 0 -0.944803 -0.034372 -0.879678 18 1 0 -1.201890 -0.058836 -1.943570 19 8 0 1.387038 2.021924 0.923743 20 1 0 1.035408 0.662202 -1.551606 21 1 0 1.207815 -1.575946 2.068949 22 1 0 -1.239687 -1.989786 1.919060 23 1 0 -0.987120 -2.156982 -0.961256 24 1 0 -3.358038 -0.935483 0.554489 25 1 0 -3.376171 -1.443562 -1.134057 26 1 0 -3.108541 -2.643082 0.144472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1015488 0.5936995 0.4597391 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 946.5647645329 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -689.170433609 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22010 -19.16003 -19.15977 -19.15685 -10.33631 Alpha occ. eigenvalues -- -10.33585 -10.23958 -10.23203 -10.23010 -10.22480 Alpha occ. eigenvalues -- -10.22060 -10.20441 -10.20319 -10.18824 -1.14034 Alpha occ. eigenvalues -- -1.07312 -1.03409 -1.02813 -0.87716 -0.80027 Alpha occ. eigenvalues -- -0.78966 -0.72417 -0.69900 -0.65197 -0.63675 Alpha occ. eigenvalues -- -0.62863 -0.56104 -0.55009 -0.52769 -0.50503 Alpha occ. eigenvalues -- -0.49727 -0.47660 -0.46835 -0.46440 -0.45868 Alpha occ. eigenvalues -- -0.44851 -0.42950 -0.41661 -0.41350 -0.40846 Alpha occ. eigenvalues -- -0.39754 -0.38556 -0.38169 -0.36993 -0.35745 Alpha occ. eigenvalues -- -0.34244 -0.32853 -0.32534 -0.30221 -0.28044 Alpha occ. eigenvalues -- -0.27491 -0.26680 Alpha virt. eigenvalues -- -0.02707 -0.00833 -0.00683 0.05684 0.08323 Alpha virt. eigenvalues -- 0.09649 0.10967 0.11310 0.13851 0.14102 Alpha virt. eigenvalues -- 0.14579 0.15595 0.16540 0.16757 0.17513 Alpha virt. eigenvalues -- 0.18157 0.18787 0.18988 0.20894 0.22467 Alpha virt. eigenvalues -- 0.24070 0.24670 0.25903 0.27387 0.30986 Alpha virt. eigenvalues -- 0.31438 0.35119 0.37100 0.39372 0.41196 Alpha virt. eigenvalues -- 0.44259 0.48319 0.49495 0.51753 0.52672 Alpha virt. eigenvalues -- 0.54917 0.55992 0.57717 0.58182 0.58386 Alpha virt. eigenvalues -- 0.59708 0.60710 0.62500 0.63435 0.64718 Alpha virt. eigenvalues -- 0.66684 0.67460 0.68115 0.69032 0.72228 Alpha virt. eigenvalues -- 0.72958 0.74022 0.75715 0.76263 0.79119 Alpha virt. eigenvalues -- 0.80896 0.81374 0.82207 0.82997 0.83938 Alpha virt. eigenvalues -- 0.83995 0.84928 0.86633 0.88139 0.88653 Alpha virt. eigenvalues -- 0.89645 0.90940 0.91994 0.93124 0.95036 Alpha virt. eigenvalues -- 0.95534 0.96391 0.97754 0.98620 1.01015 Alpha virt. eigenvalues -- 1.01268 1.03617 1.05511 1.06779 1.07593 Alpha virt. eigenvalues -- 1.09609 1.10573 1.13087 1.14539 1.18237 Alpha virt. eigenvalues -- 1.21698 1.23053 1.31167 1.33592 1.36079 Alpha virt. eigenvalues -- 1.37470 1.40457 1.41096 1.42462 1.46722 Alpha virt. eigenvalues -- 1.48977 1.52491 1.52956 1.57472 1.60307 Alpha virt. eigenvalues -- 1.62239 1.65256 1.66312 1.67768 1.72569 Alpha virt. eigenvalues -- 1.72808 1.73888 1.74813 1.76415 1.77229 Alpha virt. eigenvalues -- 1.78922 1.79380 1.80524 1.81709 1.82090 Alpha virt. eigenvalues -- 1.86028 1.86668 1.88264 1.90206 1.92083 Alpha virt. eigenvalues -- 1.93486 1.95210 1.96479 1.97826 1.99257 Alpha virt. eigenvalues -- 2.00838 2.02289 2.03155 2.05919 2.08459 Alpha virt. eigenvalues -- 2.11726 2.12406 2.16260 2.18659 2.20810 Alpha virt. eigenvalues -- 2.24992 2.26220 2.27554 2.29112 2.29772 Alpha virt. eigenvalues -- 2.34103 2.36291 2.38297 2.42507 2.45379 Alpha virt. eigenvalues -- 2.47501 2.48617 2.49475 2.52755 2.56381 Alpha virt. eigenvalues -- 2.59521 2.60827 2.64500 2.66236 2.68717 Alpha virt. eigenvalues -- 2.70599 2.71648 2.73648 2.76869 2.80490 Alpha virt. eigenvalues -- 2.83051 2.87253 2.92770 2.98555 2.99392 Alpha virt. eigenvalues -- 3.04420 3.14566 3.21897 3.77793 4.02005 Alpha virt. eigenvalues -- 4.06513 4.10870 4.20438 4.26154 4.32314 Alpha virt. eigenvalues -- 4.33803 4.37932 4.45802 4.54600 4.58281 Alpha virt. eigenvalues -- 4.72771 4.89440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104460 0.369984 -0.038581 0.004537 0.000259 -0.000005 2 C 0.369984 4.916643 0.386864 -0.036963 -0.016514 0.000337 3 C -0.038581 0.386864 4.951068 0.639603 -0.032501 0.003094 4 C 0.004537 -0.036963 0.639603 4.994347 0.318081 -0.025814 5 C 0.000259 -0.016514 -0.032501 0.318081 5.129820 0.342441 6 C -0.000005 0.000337 0.003094 -0.025814 0.342441 4.881641 7 O 0.000000 0.000009 -0.000105 0.003325 -0.047200 0.250942 8 H -0.000000 0.000002 -0.000014 0.000018 -0.002234 -0.031572 9 H 0.000000 0.000009 0.000020 0.002455 -0.057113 0.357950 10 H 0.000000 0.000016 -0.000245 0.000307 -0.035957 0.373608 11 H -0.000045 0.003801 -0.013276 -0.034102 0.359031 -0.045306 12 C 0.004664 -0.036236 -0.022418 -0.034776 0.324711 -0.034968 13 C -0.000019 0.000049 0.001954 -0.000656 -0.028858 -0.003540 14 O 0.000213 -0.000931 0.001012 -0.001115 0.001367 0.000076 15 C -0.005629 -0.024448 -0.003124 0.002030 0.001703 -0.000059 16 O 0.002041 -0.004708 -0.000364 0.000008 -0.000037 0.000000 17 C -0.045964 0.348312 -0.038421 -0.026905 -0.033464 0.003938 18 H -0.001003 -0.025060 0.004717 0.000650 0.001024 -0.000119 19 O 0.000001 0.000031 -0.000278 -0.000819 -0.000386 -0.005004 20 H -0.000097 0.002466 0.000590 0.006285 -0.028643 -0.006369 21 H -0.000113 0.005323 -0.039625 0.371230 -0.059993 -0.003722 22 H -0.003945 -0.054005 0.368837 -0.039262 0.005269 -0.000065 23 H -0.043887 0.374282 -0.046831 -0.010833 0.003422 -0.000062 24 H 0.375606 -0.029688 -0.003674 0.000122 0.000025 0.000000 25 H 0.373255 -0.029441 0.004010 -0.000156 -0.000003 -0.000000 26 H 0.363780 -0.029006 -0.003369 0.000036 0.000008 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000045 0.004664 2 C 0.000009 0.000002 0.000009 0.000016 0.003801 -0.036236 3 C -0.000105 -0.000014 0.000020 -0.000245 -0.013276 -0.022418 4 C 0.003325 0.000018 0.002455 0.000307 -0.034102 -0.034776 5 C -0.047200 -0.002234 -0.057113 -0.035957 0.359031 0.324711 6 C 0.250942 -0.031572 0.357950 0.373608 -0.045306 -0.034968 7 O 8.223464 0.233289 -0.031391 -0.033809 -0.000298 -0.001850 8 H 0.233289 0.409261 -0.008425 0.006906 0.006438 -0.001256 9 H -0.031391 -0.008425 0.641412 -0.036043 -0.005648 0.006485 10 H -0.033809 0.006906 -0.036043 0.516556 0.005416 -0.012357 11 H -0.000298 0.006438 -0.005648 0.005416 0.634676 -0.050407 12 C -0.001850 -0.001256 0.006485 -0.012357 -0.050407 5.414004 13 C -0.000806 0.000066 0.000004 0.004476 0.004640 0.295726 14 O -0.000001 -0.000000 0.000001 0.000080 -0.000129 -0.091305 15 C -0.000000 0.000000 -0.000001 0.000014 0.000161 -0.042007 16 O 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.002970 17 C 0.000069 -0.000049 -0.000072 -0.000008 -0.009200 0.269771 18 H 0.000000 0.000003 0.000001 -0.000001 0.001041 -0.027751 19 O -0.000070 -0.000026 0.000282 0.014465 -0.000091 -0.074702 20 H 0.015813 -0.000373 0.000437 0.000061 -0.003463 0.342109 21 H 0.000057 0.000023 0.003155 0.001404 0.004081 0.003698 22 H 0.000000 -0.000000 -0.000002 0.000000 -0.000136 -0.000234 23 H -0.000001 -0.000000 -0.000005 0.000004 0.007783 -0.007212 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000008 -0.000126 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 0.000079 26 H 0.000000 0.000000 -0.000000 -0.000000 -0.000007 -0.000095 13 14 15 16 17 18 1 C -0.000019 0.000213 -0.005629 0.002041 -0.045964 -0.001003 2 C 0.000049 -0.000931 -0.024448 -0.004708 0.348312 -0.025060 3 C 0.001954 0.001012 -0.003124 -0.000364 -0.038421 0.004717 4 C -0.000656 -0.001115 0.002030 0.000008 -0.026905 0.000650 5 C -0.028858 0.001367 0.001703 -0.000037 -0.033464 0.001024 6 C -0.003540 0.000076 -0.000059 0.000000 0.003938 -0.000119 7 O -0.000806 -0.000001 -0.000000 0.000000 0.000069 0.000000 8 H 0.000066 -0.000000 0.000000 -0.000000 -0.000049 0.000003 9 H 0.000004 0.000001 -0.000001 -0.000000 -0.000072 0.000001 10 H 0.004476 0.000080 0.000014 0.000000 -0.000008 -0.000001 11 H 0.004640 -0.000129 0.000161 -0.000001 -0.009200 0.001041 12 C 0.295726 -0.091305 -0.042007 0.002970 0.269771 -0.027751 13 C 4.367112 0.221042 -0.018666 0.000071 -0.043345 0.003676 14 O 0.221042 8.305813 0.220285 -0.065848 -0.089660 0.002237 15 C -0.018666 0.220285 4.375339 0.586037 0.296376 -0.031022 16 O 0.000071 -0.065848 0.586037 7.982769 -0.070349 0.000078 17 C -0.043345 -0.089660 0.296376 -0.070349 5.381470 0.349428 18 H 0.003676 0.002237 -0.031022 0.000078 0.349428 0.556064 19 O 0.590192 -0.063860 -0.000032 -0.000029 0.002918 -0.000051 20 H -0.027700 0.001084 0.003187 -0.000031 -0.027353 -0.005054 21 H 0.000753 -0.000024 0.000013 0.000000 -0.000110 0.000015 22 H -0.000056 -0.000002 0.000459 -0.000027 0.003513 -0.000144 23 H 0.000050 -0.000141 0.004688 -0.000107 -0.044030 -0.008399 24 H 0.000051 -0.000223 0.005801 0.003608 -0.007571 -0.000224 25 H -0.000005 0.000018 -0.001025 0.001022 -0.002600 0.002925 26 H -0.000003 0.000002 0.000275 0.000244 0.004720 -0.000049 19 20 21 22 23 24 1 C 0.000001 -0.000097 -0.000113 -0.003945 -0.043887 0.375606 2 C 0.000031 0.002466 0.005323 -0.054005 0.374282 -0.029688 3 C -0.000278 0.000590 -0.039625 0.368837 -0.046831 -0.003674 4 C -0.000819 0.006285 0.371230 -0.039262 -0.010833 0.000122 5 C -0.000386 -0.028643 -0.059993 0.005269 0.003422 0.000025 6 C -0.005004 -0.006369 -0.003722 -0.000065 -0.000062 0.000000 7 O -0.000070 0.015813 0.000057 0.000000 -0.000001 0.000000 8 H -0.000026 -0.000373 0.000023 -0.000000 -0.000000 -0.000000 9 H 0.000282 0.000437 0.003155 -0.000002 -0.000005 -0.000000 10 H 0.014465 0.000061 0.001404 0.000000 0.000004 -0.000000 11 H -0.000091 -0.003463 0.004081 -0.000136 0.007783 0.000008 12 C -0.074702 0.342109 0.003698 -0.000234 -0.007212 -0.000126 13 C 0.590192 -0.027700 0.000753 -0.000056 0.000050 0.000051 14 O -0.063860 0.001084 -0.000024 -0.000002 -0.000141 -0.000223 15 C -0.000032 0.003187 0.000013 0.000459 0.004688 0.005801 16 O -0.000029 -0.000031 0.000000 -0.000027 -0.000107 0.003608 17 C 0.002918 -0.027353 -0.000110 0.003513 -0.044030 -0.007571 18 H -0.000051 -0.005054 0.000015 -0.000144 -0.008399 -0.000224 19 O 7.968727 -0.000888 -0.000170 0.000000 -0.000001 0.000000 20 H -0.000888 0.530030 -0.000117 0.000014 0.000355 0.000000 21 H -0.000170 -0.000117 0.578988 -0.007169 -0.000115 -0.000005 22 H 0.000000 0.000014 -0.007169 0.577883 0.003745 0.001541 23 H -0.000001 0.000355 -0.000115 0.003745 0.615858 0.005307 24 H 0.000000 0.000000 -0.000005 0.001541 0.005307 0.532090 25 H -0.000000 -0.000001 0.000003 0.000038 -0.002984 -0.027821 26 H 0.000000 0.000001 -0.000003 0.002157 -0.004636 -0.029552 25 26 1 C 0.373255 0.363780 2 C -0.029441 -0.029006 3 C 0.004010 -0.003369 4 C -0.000156 0.000036 5 C -0.000003 0.000008 6 C -0.000000 0.000000 7 O 0.000000 0.000000 8 H -0.000000 0.000000 9 H 0.000000 -0.000000 10 H -0.000000 -0.000000 11 H 0.000003 -0.000007 12 C 0.000079 -0.000095 13 C -0.000005 -0.000003 14 O 0.000018 0.000002 15 C -0.001025 0.000275 16 O 0.001022 0.000244 17 C -0.002600 0.004720 18 H 0.002925 -0.000049 19 O -0.000000 0.000000 20 H -0.000001 0.000001 21 H 0.000003 -0.000003 22 H 0.000038 0.002157 23 H -0.002984 -0.004636 24 H -0.027821 -0.029552 25 H 0.555312 -0.029038 26 H -0.029038 0.576279 Mulliken charges: 1 1 C -0.459514 2 C -0.121129 3 C -0.118943 4 C -0.131634 5 C -0.144258 6 C -0.057421 7 O -0.611441 8 H 0.387944 9 H 0.126486 10 H 0.195106 11 H 0.135030 12 C -0.226518 13 C 0.633789 14 O -0.439992 15 C 0.629643 16 O -0.437346 17 C -0.221414 18 H 0.177017 19 O -0.430211 20 H 0.197654 21 H 0.142424 22 H 0.141591 23 H 0.153751 24 H 0.174723 25 H 0.156409 26 H 0.148253 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019872 2 C 0.032622 3 C 0.022647 4 C 0.010790 5 C -0.009228 6 C 0.264172 7 O -0.223497 12 C -0.028863 13 C 0.633789 14 O -0.439992 15 C 0.629643 16 O -0.437346 17 C -0.044397 19 O -0.430211 Electronic spatial extent (au): = 2557.3389 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7159 Y= -5.3673 Z= -1.8901 Tot= 5.7353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.4948 YY= -85.7842 ZZ= -76.3544 XY= -2.0843 XZ= -1.6812 YZ= -1.8877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9503 YY= -1.2397 ZZ= 8.1901 XY= -2.0843 XZ= -1.6812 YZ= -1.8877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0082 YYY= 0.8647 ZZZ= -7.8257 XYY= 8.6386 XXY= -39.0649 XXZ= 2.5168 XZZ= 5.5294 YZZ= -3.5984 YYZ= -11.6517 XYZ= 4.1318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2061.0170 YYYY= -977.9838 ZZZZ= -331.0345 XXXY= -38.0949 XXXZ= -23.0024 YYYX= -12.5594 YYYZ= -4.8858 ZZZX= -22.2680 ZZZY= 6.1727 XXYY= -478.8021 XXZZ= -346.3304 YYZZ= -210.5570 XXYZ= 30.5716 YYXZ= -22.7198 ZZXY= -22.3648 N-N= 9.465647645329D+02 E-N=-3.500649989111D+03 KE= 6.829697740902D+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 0.000006619 0.000000980 0.000010472 2 6 0.000020340 0.000017441 -0.000007930 3 6 -0.000011302 -0.000001481 -0.000015071 4 6 -0.000007327 -0.000004354 0.000015629 5 6 0.000020586 0.000024594 0.000005394 6 6 -0.000007707 0.000008621 -0.000006834 7 8 0.000016650 -0.000004582 0.000016983 8 1 -0.000007872 0.000007459 -0.000015700 9 1 0.000002042 -0.000001943 0.000007073 10 1 -0.000002840 -0.000003944 -0.000005285 11 1 -0.000001890 -0.000002277 -0.000006571 12 6 -0.000022903 -0.000003529 0.000027197 13 6 0.000008527 -0.000015903 -0.000017241 14 8 0.000002759 0.000016898 0.000002294 15 6 -0.000005126 -0.000029367 0.000009874 16 8 -0.000001866 0.000002565 0.000005183 17 6 -0.000016897 -0.000007507 -0.000015175 18 1 0.000006585 0.000004387 0.000000047 19 8 -0.000002662 -0.000000546 0.000001728 20 1 0.000003028 0.000006544 -0.000005789 21 1 0.000005118 -0.000004333 -0.000005565 22 1 0.000005999 -0.000005671 0.000001773 23 1 -0.000005128 -0.000006151 0.000004552 24 1 -0.000002086 0.000000448 -0.000001398 25 1 -0.000003461 0.000001245 -0.000001773 26 1 0.000000816 0.000000407 -0.000003864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029367 RMS 0.000010242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020161 RMS 0.000004558 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00328 0.00355 0.00659 0.00745 Eigenvalues --- 0.00775 0.01218 0.01265 0.01320 0.01386 Eigenvalues --- 0.01751 0.02651 0.03359 0.03761 0.03910 Eigenvalues --- 0.03950 0.04684 0.04734 0.04842 0.05393 Eigenvalues --- 0.05421 0.05609 0.05776 0.05888 0.06350 Eigenvalues --- 0.06436 0.07381 0.09378 0.11604 0.13576 Eigenvalues --- 0.13925 0.15012 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17757 0.18470 Eigenvalues --- 0.20100 0.22049 0.23315 0.24515 0.24993 Eigenvalues --- 0.25000 0.25404 0.26808 0.28649 0.28916 Eigenvalues --- 0.29135 0.29194 0.29675 0.30561 0.33129 Eigenvalues --- 0.33473 0.33509 0.34094 0.34152 0.34265 Eigenvalues --- 0.34293 0.34439 0.34740 0.35039 0.35042 Eigenvalues --- 0.41995 0.44057 0.46431 0.53377 0.54171 Eigenvalues --- 1.05550 1.05726 RFO step: Lambda=-6.72649260D-08 EMin= 2.95576542D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036068 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 -0.00000 0.00000 -0.00002 -0.00002 2.89720 R2 2.06595 -0.00000 0.00000 -0.00001 -0.00001 2.06594 R3 2.06838 0.00000 0.00000 0.00001 0.00001 2.06839 R4 2.07074 0.00000 0.00000 0.00001 0.00001 2.07075 R5 2.86161 -0.00001 0.00000 -0.00003 -0.00003 2.86159 R6 2.97336 0.00002 0.00000 0.00008 0.00008 2.97344 R7 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 R8 2.52779 0.00001 0.00000 0.00001 0.00001 2.52780 R9 2.05607 0.00000 0.00000 0.00001 0.00001 2.05607 R10 2.85471 -0.00001 0.00000 -0.00002 -0.00002 2.85469 R11 2.05612 0.00000 0.00000 0.00001 0.00001 2.05613 R12 2.90179 -0.00000 0.00000 -0.00001 -0.00001 2.90177 R13 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 R14 2.93729 0.00001 0.00000 0.00006 0.00006 2.93735 R15 2.68929 -0.00000 0.00000 -0.00001 -0.00001 2.68928 R16 2.08167 0.00000 0.00000 0.00000 0.00000 2.08167 R17 2.06099 0.00000 0.00000 0.00001 0.00001 2.06099 R18 1.83304 0.00001 0.00000 0.00002 0.00002 1.83305 R19 2.88836 0.00001 0.00000 0.00006 0.00006 2.88841 R20 2.92256 0.00001 0.00000 0.00006 0.00006 2.92262 R21 2.07171 -0.00001 0.00000 -0.00002 -0.00002 2.07169 R22 2.62320 -0.00001 0.00000 -0.00002 -0.00002 2.62317 R23 2.26430 0.00000 0.00000 0.00000 0.00000 2.26430 R24 2.61914 -0.00001 0.00000 -0.00003 -0.00003 2.61911 R25 2.26495 -0.00000 0.00000 -0.00000 -0.00000 2.26494 R26 2.87896 0.00001 0.00000 0.00003 0.00003 2.87899 R27 2.06885 -0.00001 0.00000 -0.00002 -0.00002 2.06883 A1 1.95359 0.00000 0.00000 0.00003 0.00003 1.95362 A2 1.94549 -0.00000 0.00000 -0.00001 -0.00001 1.94548 A3 1.91130 0.00000 0.00000 0.00001 0.00001 1.91131 A4 1.87482 -0.00000 0.00000 -0.00000 -0.00000 1.87482 A5 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A6 1.88718 -0.00000 0.00000 -0.00002 -0.00002 1.88716 A7 1.97991 -0.00000 0.00000 0.00005 0.00005 1.97995 A8 1.99365 0.00001 0.00000 0.00009 0.00009 1.99374 A9 1.87111 -0.00000 0.00000 -0.00001 -0.00001 1.87109 A10 1.92574 -0.00000 0.00000 -0.00005 -0.00005 1.92570 A11 1.86946 0.00000 0.00000 0.00001 0.00001 1.86946 A12 1.81073 -0.00000 0.00000 -0.00010 -0.00010 1.81063 A13 2.08472 0.00000 0.00000 -0.00007 -0.00007 2.08464 A14 2.07312 0.00000 0.00000 0.00007 0.00007 2.07319 A15 2.12514 -0.00001 0.00000 0.00000 0.00000 2.12514 A16 2.06344 0.00000 0.00000 -0.00007 -0.00007 2.06337 A17 2.12909 -0.00001 0.00000 -0.00000 -0.00000 2.12909 A18 2.09025 0.00001 0.00000 0.00008 0.00008 2.09032 A19 1.99821 0.00000 0.00000 0.00005 0.00005 1.99826 A20 1.88946 -0.00000 0.00000 0.00002 0.00002 1.88948 A21 1.88607 -0.00000 0.00000 -0.00008 -0.00008 1.88599 A22 1.85767 0.00000 0.00000 0.00005 0.00005 1.85771 A23 1.98579 -0.00000 0.00000 -0.00001 -0.00001 1.98579 A24 1.83747 -0.00000 0.00000 -0.00003 -0.00003 1.83744 A25 1.95557 0.00000 0.00000 -0.00000 -0.00000 1.95557 A26 1.89784 0.00001 0.00000 0.00005 0.00005 1.89789 A27 1.93067 -0.00000 0.00000 -0.00003 -0.00003 1.93064 A28 1.94273 -0.00000 0.00000 -0.00002 -0.00002 1.94271 A29 1.84849 0.00000 0.00000 -0.00001 -0.00001 1.84848 A30 1.88732 0.00000 0.00000 0.00001 0.00001 1.88733 A31 1.88187 -0.00001 0.00000 -0.00004 -0.00004 1.88183 A32 1.96310 0.00000 0.00000 -0.00004 -0.00004 1.96306 A33 1.97955 0.00000 0.00000 -0.00007 -0.00007 1.97947 A34 1.89333 -0.00000 0.00000 0.00005 0.00005 1.89338 A35 1.80946 -0.00001 0.00000 -0.00004 -0.00004 1.80942 A36 1.86204 0.00000 0.00000 0.00011 0.00011 1.86215 A37 1.95285 -0.00000 0.00000 0.00001 0.00001 1.95286 A38 1.91601 0.00000 0.00000 0.00002 0.00002 1.91602 A39 2.26201 -0.00000 0.00000 -0.00001 -0.00001 2.26200 A40 2.10496 -0.00000 0.00000 -0.00001 -0.00001 2.10495 A41 1.94362 0.00001 0.00000 0.00001 0.00001 1.94362 A42 2.11367 0.00000 0.00000 0.00001 0.00001 2.11369 A43 1.91938 0.00000 0.00000 -0.00001 -0.00001 1.91937 A44 2.25014 -0.00000 0.00000 -0.00000 -0.00000 2.25013 A45 1.97502 -0.00000 0.00000 -0.00011 -0.00011 1.97491 A46 1.96677 0.00001 0.00000 0.00010 0.00010 1.96687 A47 1.87995 -0.00000 0.00000 -0.00002 -0.00002 1.87994 A48 1.81230 -0.00000 0.00000 -0.00002 -0.00002 1.81228 A49 1.96300 0.00000 0.00000 0.00001 0.00001 1.96301 A50 1.86484 0.00000 0.00000 0.00004 0.00004 1.86489 D1 1.03992 0.00000 0.00000 0.00009 0.00009 1.04000 D2 -1.18757 -0.00000 0.00000 0.00003 0.00003 -1.18754 D3 3.10000 0.00000 0.00000 0.00011 0.00011 3.10011 D4 3.14025 0.00000 0.00000 0.00009 0.00009 3.14034 D5 0.91276 -0.00000 0.00000 0.00004 0.00004 0.91280 D6 -1.08285 0.00000 0.00000 0.00012 0.00012 -1.08273 D7 -1.05542 -0.00000 0.00000 0.00007 0.00007 -1.05536 D8 3.00028 -0.00000 0.00000 0.00001 0.00001 3.00029 D9 1.00466 0.00000 0.00000 0.00009 0.00009 1.00476 D10 -3.07660 -0.00001 0.00000 -0.00041 -0.00041 -3.07701 D11 0.08670 -0.00001 0.00000 -0.00041 -0.00041 0.08629 D12 -0.81428 -0.00000 0.00000 -0.00029 -0.00029 -0.81457 D13 2.34902 -0.00000 0.00000 -0.00029 -0.00029 2.34873 D14 1.14554 -0.00001 0.00000 -0.00043 -0.00043 1.14512 D15 -1.97434 -0.00000 0.00000 -0.00043 -0.00043 -1.97477 D16 2.89199 0.00000 0.00000 0.00035 0.00035 2.89234 D17 0.84233 0.00000 0.00000 0.00037 0.00037 0.84270 D18 -1.21018 -0.00000 0.00000 0.00027 0.00027 -1.20991 D19 0.63705 0.00000 0.00000 0.00025 0.00025 0.63730 D20 -1.41261 0.00000 0.00000 0.00027 0.00027 -1.41233 D21 2.81807 -0.00000 0.00000 0.00017 0.00017 2.81825 D22 -1.36029 0.00000 0.00000 0.00031 0.00031 -1.35998 D23 2.87324 0.00000 0.00000 0.00034 0.00034 2.87358 D24 0.82073 -0.00000 0.00000 0.00024 0.00024 0.82097 D25 0.04603 -0.00000 0.00000 0.00001 0.00001 0.04604 D26 -3.12621 -0.00000 0.00000 -0.00002 -0.00002 -3.12622 D27 -3.11794 -0.00000 0.00000 0.00001 0.00001 -3.11793 D28 -0.00699 -0.00000 0.00000 -0.00002 -0.00002 -0.00700 D29 3.06699 0.00000 0.00000 0.00022 0.00022 3.06721 D30 -1.14738 0.00001 0.00000 0.00032 0.00032 -1.14706 D31 0.83435 0.00000 0.00000 0.00026 0.00026 0.83462 D32 -0.04466 -0.00000 0.00000 0.00025 0.00025 -0.04441 D33 2.02415 0.00000 0.00000 0.00035 0.00035 2.02450 D34 -2.27730 0.00000 0.00000 0.00029 0.00029 -2.27701 D35 3.07185 0.00000 0.00000 0.00017 0.00017 3.07203 D36 0.91702 0.00000 0.00000 0.00016 0.00016 0.91717 D37 -1.15309 0.00000 0.00000 0.00013 0.00013 -1.15295 D38 0.98517 -0.00000 0.00000 0.00008 0.00008 0.98525 D39 -1.16967 -0.00000 0.00000 0.00007 0.00007 -1.16960 D40 3.04341 -0.00000 0.00000 0.00004 0.00004 3.04345 D41 -1.03036 0.00000 0.00000 0.00009 0.00009 -1.03026 D42 3.09799 0.00000 0.00000 0.00008 0.00008 3.09807 D43 1.02789 -0.00000 0.00000 0.00005 0.00005 1.02794 D44 1.12582 -0.00000 0.00000 -0.00040 -0.00040 1.12542 D45 -0.92075 0.00000 0.00000 -0.00026 -0.00026 -0.92101 D46 -3.10189 0.00000 0.00000 -0.00026 -0.00026 -3.10215 D47 -1.11391 -0.00001 0.00000 -0.00039 -0.00039 -1.11430 D48 3.12270 -0.00000 0.00000 -0.00025 -0.00025 3.12245 D49 0.94157 0.00000 0.00000 -0.00025 -0.00025 0.94132 D50 -3.14129 -0.00000 0.00000 -0.00042 -0.00042 3.14147 D51 1.09532 0.00000 0.00000 -0.00028 -0.00028 1.09504 D52 -1.08581 0.00000 0.00000 -0.00028 -0.00028 -1.08610 D53 -1.22969 0.00001 0.00000 0.00065 0.00065 -1.22904 D54 0.89969 0.00001 0.00000 0.00070 0.00070 0.90040 D55 2.94693 0.00001 0.00000 0.00070 0.00070 2.94763 D56 -2.31765 0.00000 0.00000 0.00013 0.00013 -2.31752 D57 0.84609 0.00000 0.00000 0.00009 0.00009 0.84618 D58 -0.17242 -0.00000 0.00000 -0.00001 -0.00001 -0.17243 D59 2.99132 -0.00000 0.00000 -0.00006 -0.00006 2.99126 D60 1.89164 -0.00000 0.00000 0.00003 0.00003 1.89167 D61 -1.22781 -0.00000 0.00000 -0.00002 -0.00002 -1.22783 D62 0.19472 -0.00000 0.00000 0.00000 0.00000 0.19472 D63 2.33288 0.00000 0.00000 0.00006 0.00006 2.33294 D64 -1.94066 0.00000 0.00000 0.00010 0.00010 -1.94056 D65 -1.93962 -0.00000 0.00000 0.00013 0.00013 -1.93950 D66 0.19854 0.00000 0.00000 0.00018 0.00018 0.19872 D67 2.20819 0.00000 0.00000 0.00023 0.00023 2.20841 D68 2.34346 -0.00000 0.00000 0.00002 0.00002 2.34348 D69 -1.80156 0.00000 0.00000 0.00007 0.00007 -1.80149 D70 0.20809 0.00000 0.00000 0.00012 0.00012 0.20820 D71 0.06972 -0.00000 0.00000 -0.00019 -0.00019 0.06954 D72 -3.09169 -0.00000 0.00000 -0.00015 -0.00015 -3.09184 D73 -3.07185 -0.00000 0.00000 0.00002 0.00002 -3.07183 D74 0.06858 0.00000 0.00000 0.00032 0.00032 0.06890 D75 1.97137 -0.00001 0.00000 -0.00040 -0.00040 1.97097 D76 -0.17224 -0.00000 0.00000 -0.00031 -0.00031 -0.17255 D77 -2.25042 -0.00000 0.00000 -0.00033 -0.00033 -2.25075 D78 -1.17151 -0.00000 0.00000 -0.00007 -0.00007 -1.17158 D79 2.96807 0.00000 0.00000 0.00002 0.00002 2.96809 D80 0.88989 0.00000 0.00000 -0.00000 -0.00000 0.88989 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.363033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5734 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1019 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3376 -DE/DX = 0.0 ! ! R9 R(3,22) 1.088 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5106 -DE/DX = 0.0 ! ! R11 R(4,21) 1.0881 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5356 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1051 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5543 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4231 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1016 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0906 -DE/DX = 0.0 ! ! R18 R(7,8) 0.97 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5285 -DE/DX = 0.0 ! ! R20 R(12,17) 1.5466 -DE/DX = 0.0 ! ! R21 R(12,20) 1.0963 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3881 -DE/DX = 0.0 ! ! R23 R(13,19) 1.1982 -DE/DX = 0.0 ! ! R24 R(14,15) 1.386 -DE/DX = 0.0 ! ! R25 R(15,16) 1.1986 -DE/DX = 0.0 ! ! R26 R(15,17) 1.5235 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,24) 111.9327 -DE/DX = 0.0 ! ! A2 A(2,1,25) 111.4682 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.5094 -DE/DX = 0.0 ! ! A4 A(24,1,25) 107.4193 -DE/DX = 0.0 ! ! A5 A(24,1,26) 108.2495 -DE/DX = 0.0 ! ! A6 A(25,1,26) 108.1276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4403 -DE/DX = 0.0 ! ! A8 A(1,2,17) 114.2279 -DE/DX = 0.0 ! ! A9 A(1,2,23) 107.2065 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.3369 -DE/DX = 0.0 ! ! A11 A(3,2,23) 107.1119 -DE/DX = 0.0 ! ! A12 A(17,2,23) 103.7473 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.4454 -DE/DX = 0.0 ! ! A14 A(2,3,22) 118.7812 -DE/DX = 0.0 ! ! A15 A(4,3,22) 121.7613 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.2265 -DE/DX = 0.0 ! ! A17 A(3,4,21) 121.9881 -DE/DX = 0.0 ! ! A18 A(5,4,21) 119.7623 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.4892 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.258 -DE/DX = 0.0 ! ! A21 A(4,5,12) 108.0636 -DE/DX = 0.0 ! ! A22 A(6,5,11) 106.4365 -DE/DX = 0.0 ! ! A23 A(6,5,12) 113.7775 -DE/DX = 0.0 ! ! A24 A(11,5,12) 105.279 -DE/DX = 0.0 ! ! A25 A(5,6,7) 112.0459 -DE/DX = 0.0 ! ! A26 A(5,6,9) 108.7381 -DE/DX = 0.0 ! ! A27 A(5,6,10) 110.619 -DE/DX = 0.0 ! ! A28 A(7,6,9) 111.3102 -DE/DX = 0.0 ! ! A29 A(7,6,10) 105.9106 -DE/DX = 0.0 ! ! A30 A(9,6,10) 108.1355 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.8231 -DE/DX = 0.0 ! ! A32 A(5,12,13) 112.4773 -DE/DX = 0.0 ! ! A33 A(5,12,17) 113.4198 -DE/DX = 0.0 ! ! A34 A(5,12,20) 108.48 -DE/DX = 0.0 ! ! A35 A(13,12,17) 103.6746 -DE/DX = 0.0 ! ! A36 A(13,12,20) 106.687 -DE/DX = 0.0 ! ! A37 A(17,12,20) 111.8899 -DE/DX = 0.0 ! ! A38 A(12,13,14) 109.7791 -DE/DX = 0.0 ! ! A39 A(12,13,19) 129.6036 -DE/DX = 0.0 ! ! A40 A(14,13,19) 120.6055 -DE/DX = 0.0 ! ! A41 A(13,14,15) 111.361 -DE/DX = 0.0 ! ! A42 A(14,15,16) 121.1045 -DE/DX = 0.0 ! ! A43 A(14,15,17) 109.9722 -DE/DX = 0.0 ! ! A44 A(16,15,17) 128.9233 -DE/DX = 0.0 ! ! A45 A(2,17,12) 113.1602 -DE/DX = 0.0 ! ! A46 A(2,17,15) 112.6875 -DE/DX = 0.0 ! ! A47 A(2,17,18) 107.7135 -DE/DX = 0.0 ! ! A48 A(12,17,15) 103.8369 -DE/DX = 0.0 ! ! A49 A(12,17,18) 112.4714 -DE/DX = 0.0 ! ! A50 A(15,17,18) 106.8477 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 59.5828 -DE/DX = 0.0 ! ! D2 D(24,1,2,17) -68.0426 -DE/DX = 0.0 ! ! D3 D(24,1,2,23) 177.617 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 179.923 -DE/DX = 0.0 ! ! D5 D(25,1,2,17) 52.2976 -DE/DX = 0.0 ! ! D6 D(25,1,2,23) -62.0428 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -60.4712 -DE/DX = 0.0 ! ! D8 D(26,1,2,17) 171.9034 -DE/DX = 0.0 ! ! D9 D(26,1,2,23) 57.563 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.2762 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) 4.9674 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) -46.6546 -DE/DX = 0.0 ! ! D13 D(17,2,3,22) 134.589 -DE/DX = 0.0 ! ! D14 D(23,2,3,4) 65.6349 -DE/DX = 0.0 ! ! D15 D(23,2,3,22) -113.1216 -DE/DX = 0.0 ! ! D16 D(1,2,17,12) 165.6987 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 48.2619 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -69.3381 -DE/DX = 0.0 ! ! D19 D(3,2,17,12) 36.5006 -DE/DX = 0.0 ! ! D20 D(3,2,17,15) -80.9363 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) 161.4637 -DE/DX = 0.0 ! ! D22 D(23,2,17,12) -77.9389 -DE/DX = 0.0 ! ! D23 D(23,2,17,15) 164.6243 -DE/DX = 0.0 ! ! D24 D(23,2,17,18) 47.0243 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 2.6373 -DE/DX = 0.0 ! ! D26 D(2,3,4,21) -179.1184 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) -178.6446 -DE/DX = 0.0 ! ! D28 D(22,3,4,21) -0.4003 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 175.7258 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -65.7403 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) 47.805 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) -2.5588 -DE/DX = 0.0 ! ! D33 D(21,4,5,11) 115.9751 -DE/DX = 0.0 ! ! D34 D(21,4,5,12) -130.4796 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 176.0043 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 52.5411 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -66.067 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) 56.4458 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) -67.0174 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) 174.3745 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) -59.035 -DE/DX = 0.0 ! ! D42 D(12,5,6,9) 177.5018 -DE/DX = 0.0 ! ! D43 D(12,5,6,10) 58.8937 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) 64.5047 -DE/DX = 0.0 ! ! D45 D(4,5,12,17) -52.7552 -DE/DX = 0.0 ! ! D46 D(4,5,12,20) -177.7252 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) -63.8224 -DE/DX = 0.0 ! ! D48 D(6,5,12,17) 178.9177 -DE/DX = 0.0 ! ! D49 D(6,5,12,20) 53.9477 -DE/DX = 0.0 ! ! D50 D(11,5,12,13) 180.0173 -DE/DX = 0.0 ! ! D51 D(11,5,12,17) 62.7574 -DE/DX = 0.0 ! ! D52 D(11,5,12,20) -62.2126 -DE/DX = 0.0 ! ! D53 D(5,6,7,8) -70.4561 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) 51.5487 -DE/DX = 0.0 ! ! D55 D(10,6,7,8) 168.8466 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -132.7914 -DE/DX = 0.0 ! ! D57 D(5,12,13,19) 48.4773 -DE/DX = 0.0 ! ! D58 D(17,12,13,14) -9.8788 -DE/DX = 0.0 ! ! D59 D(17,12,13,19) 171.3898 -DE/DX = 0.0 ! ! D60 D(20,12,13,14) 108.3831 -DE/DX = 0.0 ! ! D61 D(20,12,13,19) -70.3482 -DE/DX = 0.0 ! ! D62 D(5,12,17,2) 11.1564 -DE/DX = 0.0 ! ! D63 D(5,12,17,15) 133.6643 -DE/DX = 0.0 ! ! D64 D(5,12,17,18) -111.1916 -DE/DX = 0.0 ! ! D65 D(13,12,17,2) -111.1321 -DE/DX = 0.0 ! ! D66 D(13,12,17,15) 11.3757 -DE/DX = 0.0 ! ! D67 D(13,12,17,18) 126.5199 -DE/DX = 0.0 ! ! D68 D(20,12,17,2) 134.2704 -DE/DX = 0.0 ! ! D69 D(20,12,17,15) -103.2217 -DE/DX = 0.0 ! ! D70 D(20,12,17,18) 11.9225 -DE/DX = 0.0 ! ! D71 D(12,13,14,15) 3.9948 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) -177.1408 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -176.0038 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 3.9293 -DE/DX = 0.0 ! ! D75 D(14,15,17,2) 112.951 -DE/DX = 0.0 ! ! D76 D(14,15,17,12) -9.8686 -DE/DX = 0.0 ! ! D77 D(14,15,17,18) -128.9393 -DE/DX = 0.0 ! ! D78 D(16,15,17,2) -67.1226 -DE/DX = 0.0 ! ! D79 D(16,15,17,12) 170.0577 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 50.9871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.533141 3 6 0 1.389333 0.000000 2.135520 4 6 0 1.530252 -0.075654 3.463573 5 6 0 0.285347 -0.219630 4.307103 6 6 0 0.551313 -0.402121 5.808402 7 8 0 -0.654261 -0.441035 6.563600 8 1 0 -1.035366 0.450958 6.560658 9 1 0 1.212788 0.409058 6.151768 10 1 0 1.052982 -1.351999 5.996896 11 1 0 -0.310709 0.705308 4.205315 12 6 0 -0.591226 -1.342355 3.684928 13 6 0 0.086343 -2.711280 3.740696 14 8 0 -0.010514 -3.334084 2.503904 15 6 0 -0.606830 -2.505288 1.566641 16 8 0 -0.841875 -2.893470 0.457311 17 6 0 -0.875971 -1.136427 2.178828 18 1 0 -1.926459 -0.900884 1.979948 19 8 0 0.622836 -3.261114 4.660247 20 1 0 -1.515840 -1.424764 4.268174 21 1 0 2.507894 -0.064624 3.941018 22 1 0 2.247866 0.082572 1.472271 23 1 0 -0.494714 0.929085 1.859102 24 1 0 0.513444 -0.874544 -0.408349 25 1 0 -1.018602 -0.001369 -0.400586 26 1 0 0.509065 0.898713 -0.365951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533141 0.000000 3 C 2.547684 1.514301 0.000000 4 C 3.787312 2.464541 1.337650 0.000000 5 C 4.322128 2.797235 2.445975 1.510648 0.000000 6 C 5.848348 4.329377 3.788673 2.561860 1.535559 7 O 6.610856 5.091963 4.896804 3.809957 2.454316 8 H 6.657145 5.152793 5.066002 4.056064 2.696754 9 H 6.283505 4.792692 4.040885 2.749931 2.158283 10 H 6.236941 4.781399 4.105028 2.876554 2.174149 11 H 4.275356 2.781099 2.769775 2.132890 1.105058 12 C 3.966126 2.604160 2.850473 2.480765 1.554347 13 C 4.620747 3.497398 3.409606 3.017979 2.562956 14 O 4.169624 3.472551 3.634749 3.729918 3.610940 15 C 3.016467 2.577951 3.253423 3.750812 3.678362 16 O 3.047960 3.199740 4.020802 4.754439 4.820887 17 C 2.608846 1.573436 2.534747 2.926724 2.592051 18 H 2.905689 2.173125 3.439516 3.851103 3.282048 19 O 5.721949 4.560875 4.194834 3.521731 3.080461 20 H 4.748161 3.436296 3.875332 3.427267 2.167520 21 H 4.671759 3.477295 2.124895 1.088053 2.257822 22 H 2.688364 2.250205 1.088024 2.122567 3.461080 23 H 2.136399 1.101903 2.118782 2.772060 2.814382 24 H 1.093253 2.190396 2.829006 4.082145 4.766175 25 H 1.094541 2.185601 3.497140 4.629676 4.889811 26 H 1.095788 2.161801 2.799985 4.081356 4.810215 6 7 8 9 10 6 C 0.000000 7 O 1.423112 0.000000 8 H 1.952225 0.970001 0.000000 9 H 1.101572 2.092399 2.285420 0.000000 10 H 1.090628 2.016355 2.815968 1.775061 0.000000 11 H 2.130579 2.644549 2.477391 2.489475 3.049906 12 C 2.588161 3.017136 3.418049 3.522388 2.837025 13 C 3.134298 3.697472 4.382941 4.101055 2.805793 14 O 4.453287 5.026458 5.642173 5.367913 4.154597 15 C 4.874130 5.406755 5.819213 5.729556 4.869519 16 O 6.064814 6.583039 6.962290 6.896026 6.054223 17 C 3.968646 4.445105 4.663221 4.747177 4.283103 18 H 4.587502 4.779102 4.858439 5.382834 5.021597 19 O 3.081756 3.634085 4.487836 4.005351 2.369890 20 H 2.773305 2.641784 3.000779 3.788963 3.097196 21 H 2.725663 4.125390 4.436556 2.605588 2.828557 22 H 4.681373 5.883718 6.066878 4.803715 4.894688 23 H 4.296888 4.902549 4.756631 4.648976 4.971925 24 H 6.234790 7.082340 7.261049 6.721001 6.445636 25 H 6.416912 6.987556 6.975945 6.934039 6.858822 26 H 6.310039 7.153107 7.110813 6.573861 6.771069 11 12 13 14 15 11 H 0.000000 12 C 2.131294 0.000000 13 C 3.470821 1.528453 0.000000 14 O 4.393359 2.387264 1.388136 0.000000 15 C 4.166319 2.416567 2.291166 1.385987 0.000000 16 O 5.223110 3.589748 3.416928 2.252520 1.198559 17 C 2.796097 1.546552 2.417777 2.384196 1.523480 18 H 3.184769 2.210135 3.229418 3.140993 2.118102 19 O 4.100119 2.471201 1.198214 2.248616 3.413760 20 H 2.448162 1.096302 2.121402 3.004023 3.048297 21 H 2.933798 3.361952 3.592886 4.370017 4.614761 22 H 3.795212 3.871267 4.198041 4.223516 3.854246 23 H 2.364032 2.915886 4.138875 4.338759 3.448626 24 H 4.945812 4.265449 4.557476 3.847738 2.795518 25 H 4.713261 4.321147 5.070971 4.534236 3.210786 26 H 4.648215 4.758428 5.484095 5.140292 4.070301 16 17 18 19 20 16 O 0.000000 17 C 2.460078 0.000000 18 H 2.732242 1.094787 0.000000 19 O 4.466006 3.594185 4.387892 0.000000 20 H 4.139324 2.204073 2.383072 2.846022 0.000000 21 H 5.599959 3.962905 4.920225 3.779985 4.259982 22 H 4.408341 3.426884 4.318554 4.897362 4.924898 23 H 4.086253 2.124599 2.326646 5.162664 3.519507 24 H 2.581147 2.948311 3.414350 5.603423 5.127436 25 H 3.021832 2.821715 2.701902 6.239575 4.906182 26 H 4.108948 3.540623 3.830609 6.525318 5.565420 21 22 23 24 25 21 H 0.000000 22 H 2.486764 0.000000 23 H 3.786487 2.896198 0.000000 24 H 4.852916 2.731487 3.067702 0.000000 25 H 5.593720 3.766225 2.499278 1.763423 0.000000 26 H 4.844927 2.658679 2.441179 1.773769 1.773446 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894372 -1.614315 -0.166207 2 6 0 -1.377219 -1.410371 -0.250914 3 6 0 -0.664872 -1.634018 1.066527 4 6 0 0.652253 -1.415033 1.147365 5 6 0 1.365940 -0.891445 -0.076794 6 6 0 2.852441 -0.573477 0.140349 7 8 0 3.494327 -0.171801 -1.064593 8 1 0 3.564110 -0.951148 -1.637873 9 1 0 3.342682 -1.456594 0.579927 10 1 0 2.969576 0.260148 0.833760 11 1 0 1.323785 -1.668789 -0.861085 12 6 0 0.545272 0.302785 -0.639211 13 6 0 0.496652 1.485385 0.327878 14 8 0 -0.808368 1.944101 0.443734 15 6 0 -1.688580 1.148615 -0.272777 16 8 0 -2.851521 1.427694 -0.351688 17 6 0 -0.944803 -0.034372 -0.879678 18 1 0 -1.201890 -0.058836 -1.943570 19 8 0 1.387038 2.021924 0.923743 20 1 0 1.035408 0.662202 -1.551606 21 1 0 1.207815 -1.575946 2.068949 22 1 0 -1.239687 -1.989786 1.919060 23 1 0 -0.987120 -2.156982 -0.961256 24 1 0 -3.358038 -0.935483 0.554489 25 1 0 -3.376171 -1.443562 -1.134057 26 1 0 -3.108541 -2.643082 0.144472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1015488 0.5936995 0.4597391 B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 O,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,7,A7,8,D6,0 H,6,B9,7,A8,8,D7,0 H,5,B10,6,A9,7,D8,0 C,5,B11,6,A10,7,D9,0 C,12,B12,5,A11,6,D10,0 O,13,B13,12,A12,5,D11,0 C,14,B14,13,A13,12,D12,0 O,15,B15,14,A14,13,D13,0 C,15,B16,14,A15,13,D14,0 H,17,B17,15,A16,14,D15,0 O,13,B18,14,A17,15,D16,0 H,12,B19,13,A18,14,D17,0 H,4,B20,5,A19,6,D18,0 H,3,B21,4,A20,5,D19,0 H,2,B22,3,A21,4,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.53314111 B2=1.51430084 B3=1.33764998 B4=1.51064847 B5=1.53555851 B6=1.42311155 B7=0.97000071 B8=1.10157192 B9=1.09062829 B10=1.10505797 B11=1.55434685 B12=1.52845275 B13=1.38813551 B14=1.38598671 B15=1.19855899 B16=1.52347999 B17=1.09478692 B18=1.19821385 B19=1.0963022 B20=1.08805294 B21=1.08802375 B22=1.10190334 B23=1.09325284 B24=1.09454122 B25=1.095788 A1=113.4402956 A2=119.4453716 A3=118.2264522 A4=114.4892437 A5=112.0458925 A6=107.8230719 A7=111.3101896 A8=105.9106471 A9=106.436516 A10=113.7775354 A11=112.4773294 A12=109.7790663 A13=111.3609805 A14=121.1045401 A15=109.9721655 A16=106.84774 A17=120.605521 A18=106.6870239 A19=119.7622923 A20=121.7613393 A21=107.1118903 A22=111.9327077 A23=111.4682404 A24=109.5094053 D1=-176.2761884 D2=2.63734777 D3=175.7257647 D4=176.004318 D5=-70.45607117 D6=51.54872393 D7=168.8466244 D8=56.44580672 D9=-59.03499472 D10=-63.82235665 D11=-132.7913522 D12=3.99482895 D13=-176.0038221 D14=3.92926756 D15=-128.9392941 D16=-177.1408101 D17=108.383143 D18=-2.55881928 D19=-178.6445828 D20=65.63486759 D21=59.58283663 D22=179.9230027 D23=-60.47115432 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H12O4 D-A produ ct\\0,1\C,0.,0.,0.\C,0.,0.,1.533141108\C,1.3893332922,0.,2.1355197448\ C,1.5302519592,-0.0756541148,3.4635731553\C,0.2853472672,-0.2196297331 ,4.3071027126\C,0.5513125606,-0.4021208224,5.8084019559\O,-0.654260967 5,-0.4410351363,6.5636003498\H,-1.0353660075,0.4509579486,6.5606581362 \H,1.2127879509,0.4090577299,6.1517681702\H,1.0529822562,-1.3519985124 ,5.9968958693\H,-0.31070882,0.7053078129,4.2053147606\C,-0.5912261078, -1.3423547257,3.6849276153\C,0.0863432667,-2.7112803688,3.7406961216\O ,-0.0105140522,-3.3340842951,2.5039042587\C,-0.6068300794,-2.505288020 1,1.5666406432\O,-0.8418748828,-2.8934704149,0.4573111096\C,-0.8759705 869,-1.1364265712,2.1788277169\H,-1.9264585982,-0.9008841335,1.9799481 092\O,0.6228361561,-3.2611143183,4.6602473345\H,-1.5158402168,-1.42476 41727,4.2681736579\H,2.5078938712,-0.0646235607,3.9410182483\H,2.24786 57764,0.0825723083,1.472270578\H,-0.4947138084,0.9290848975,1.85910195 52\H,0.5134443374,-0.874544352,-0.4083489397\H,-1.0186016673,-0.001368 8552,-0.400586141\H,0.5090645946,0.8987126169,-0.3659511056\\Version=E S64L-G16RevC.01\State=1-A\HF=-689.1704336\RMSD=4.304e-09\RMSF=1.024e-0 5\Dipole=-0.237684,2.2435395,0.0388892\Quadrupole=6.1251383,-0.8165542 ,-5.3085842,-0.2967372,-1.805275,1.3107163\PG=C01 [X(C10H12O4)]\\@ The archive entry for this job was punched. READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 8 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 40.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:29:32 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556239/Gau-2889.chk" -------------------- C10H12O4 D-A product -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.533141108 C,0,1.3893332922,0.,2.1355197448 C,0,1.5302519592,-0.0756541148,3.4635731553 C,0,0.2853472672,-0.2196297331,4.3071027126 C,0,0.5513125606,-0.4021208224,5.8084019559 O,0,-0.6542609675,-0.4410351363,6.5636003498 H,0,-1.0353660075,0.4509579486,6.5606581362 H,0,1.2127879509,0.4090577299,6.1517681702 H,0,1.0529822562,-1.3519985124,5.9968958693 H,0,-0.31070882,0.7053078129,4.2053147606 C,0,-0.5912261078,-1.3423547257,3.6849276153 C,0,0.0863432667,-2.7112803688,3.7406961216 O,0,-0.0105140522,-3.3340842951,2.5039042587 C,0,-0.6068300794,-2.5052880201,1.5666406432 O,0,-0.8418748828,-2.8934704149,0.4573111096 C,0,-0.8759705869,-1.1364265712,2.1788277169 H,0,-1.9264585982,-0.9008841335,1.9799481092 O,0,0.6228361561,-3.2611143183,4.6602473345 H,0,-1.5158402168,-1.4247641727,4.2681736579 H,0,2.5078938712,-0.0646235607,3.9410182483 H,0,2.2478657764,0.0825723083,1.472270578 H,0,-0.4947138084,0.9290848975,1.8591019552 H,0,0.5134443374,-0.874544352,-0.4083489397 H,0,-1.0186016673,-0.0013688552,-0.400586141 H,0,0.5090645946,0.8987126169,-0.3659511056 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5143 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5734 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3376 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.088 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5106 calculate D2E/DX2 analytically ! ! R11 R(4,21) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5356 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1051 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.5543 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4231 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.1016 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(7,8) 0.97 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5285 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.5466 calculate D2E/DX2 analytically ! ! R21 R(12,20) 1.0963 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3881 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.1982 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.386 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.1986 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.5235 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 111.9327 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 111.4682 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 109.5094 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 107.4193 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 108.2495 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 108.1276 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4403 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 114.2279 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 107.2065 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 110.3369 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 107.1119 calculate D2E/DX2 analytically ! ! A12 A(17,2,23) 103.7473 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.4454 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 118.7812 calculate D2E/DX2 analytically ! ! A15 A(4,3,22) 121.7613 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.2265 calculate D2E/DX2 analytically ! ! A17 A(3,4,21) 121.9881 calculate D2E/DX2 analytically ! ! A18 A(5,4,21) 119.7623 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.4892 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 108.258 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 108.0636 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 106.4365 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 113.7775 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 105.279 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 112.0459 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 108.7381 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 110.619 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 111.3102 calculate D2E/DX2 analytically ! ! A29 A(7,6,10) 105.9106 calculate D2E/DX2 analytically ! ! A30 A(9,6,10) 108.1355 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.8231 calculate D2E/DX2 analytically ! ! A32 A(5,12,13) 112.4773 calculate D2E/DX2 analytically ! ! A33 A(5,12,17) 113.4198 calculate D2E/DX2 analytically ! ! A34 A(5,12,20) 108.48 calculate D2E/DX2 analytically ! ! A35 A(13,12,17) 103.6746 calculate D2E/DX2 analytically ! ! A36 A(13,12,20) 106.687 calculate D2E/DX2 analytically ! ! A37 A(17,12,20) 111.8899 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 109.7791 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 129.6036 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 120.6055 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 111.361 calculate D2E/DX2 analytically ! ! A42 A(14,15,16) 121.1045 calculate D2E/DX2 analytically ! ! A43 A(14,15,17) 109.9722 calculate D2E/DX2 analytically ! ! A44 A(16,15,17) 128.9233 calculate D2E/DX2 analytically ! ! A45 A(2,17,12) 113.1602 calculate D2E/DX2 analytically ! ! A46 A(2,17,15) 112.6875 calculate D2E/DX2 analytically ! ! A47 A(2,17,18) 107.7135 calculate D2E/DX2 analytically ! ! A48 A(12,17,15) 103.8369 calculate D2E/DX2 analytically ! ! A49 A(12,17,18) 112.4714 calculate D2E/DX2 analytically ! ! A50 A(15,17,18) 106.8477 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) 59.5828 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,17) -68.0426 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,23) 177.617 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) 179.923 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,17) 52.2976 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,23) -62.0428 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -60.4712 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,17) 171.9034 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,23) 57.563 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.2762 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,22) 4.9674 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,4) -46.6546 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,22) 134.589 calculate D2E/DX2 analytically ! ! D14 D(23,2,3,4) 65.6349 calculate D2E/DX2 analytically ! ! D15 D(23,2,3,22) -113.1216 calculate D2E/DX2 analytically ! ! D16 D(1,2,17,12) 165.6987 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 48.2619 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -69.3381 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,12) 36.5006 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,15) -80.9363 calculate D2E/DX2 analytically ! ! D21 D(3,2,17,18) 161.4637 calculate D2E/DX2 analytically ! ! D22 D(23,2,17,12) -77.9389 calculate D2E/DX2 analytically ! ! D23 D(23,2,17,15) 164.6243 calculate D2E/DX2 analytically ! ! D24 D(23,2,17,18) 47.0243 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 2.6373 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,21) -179.1184 calculate D2E/DX2 analytically ! ! D27 D(22,3,4,5) -178.6446 calculate D2E/DX2 analytically ! ! D28 D(22,3,4,21) -0.4003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 175.7258 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -65.7403 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) 47.805 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,6) -2.5588 calculate D2E/DX2 analytically ! ! D33 D(21,4,5,11) 115.9751 calculate D2E/DX2 analytically ! ! D34 D(21,4,5,12) -130.4796 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) 176.0043 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) 52.5411 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -66.067 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,7) 56.4458 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,9) -67.0174 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,10) 174.3745 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,7) -59.035 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,9) 177.5018 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,10) 58.8937 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,13) 64.5047 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,17) -52.7552 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,20) -177.7252 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,13) -63.8224 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,17) 178.9177 calculate D2E/DX2 analytically ! ! D49 D(6,5,12,20) 53.9477 calculate D2E/DX2 analytically ! ! D50 D(11,5,12,13) -179.9827 calculate D2E/DX2 analytically ! ! D51 D(11,5,12,17) 62.7574 calculate D2E/DX2 analytically ! ! D52 D(11,5,12,20) -62.2126 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,8) -70.4561 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,8) 51.5487 calculate D2E/DX2 analytically ! ! D55 D(10,6,7,8) 168.8466 calculate D2E/DX2 analytically ! ! D56 D(5,12,13,14) -132.7914 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,19) 48.4773 calculate D2E/DX2 analytically ! ! D58 D(17,12,13,14) -9.8788 calculate D2E/DX2 analytically ! ! D59 D(17,12,13,19) 171.3898 calculate D2E/DX2 analytically ! ! D60 D(20,12,13,14) 108.3831 calculate D2E/DX2 analytically ! ! D61 D(20,12,13,19) -70.3482 calculate D2E/DX2 analytically ! ! D62 D(5,12,17,2) 11.1564 calculate D2E/DX2 analytically ! ! D63 D(5,12,17,15) 133.6643 calculate D2E/DX2 analytically ! ! D64 D(5,12,17,18) -111.1916 calculate D2E/DX2 analytically ! ! D65 D(13,12,17,2) -111.1321 calculate D2E/DX2 analytically ! ! D66 D(13,12,17,15) 11.3757 calculate D2E/DX2 analytically ! ! D67 D(13,12,17,18) 126.5199 calculate D2E/DX2 analytically ! ! D68 D(20,12,17,2) 134.2704 calculate D2E/DX2 analytically ! ! D69 D(20,12,17,15) -103.2217 calculate D2E/DX2 analytically ! ! D70 D(20,12,17,18) 11.9225 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,15) 3.9948 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,15) -177.1408 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,16) -176.0038 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 3.9293 calculate D2E/DX2 analytically ! ! D75 D(14,15,17,2) 112.951 calculate D2E/DX2 analytically ! ! D76 D(14,15,17,12) -9.8686 calculate D2E/DX2 analytically ! ! D77 D(14,15,17,18) -128.9393 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,2) -67.1226 calculate D2E/DX2 analytically ! ! D79 D(16,15,17,12) 170.0577 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,18) 50.9871 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 0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.533141 3 6 0 1.389333 0.000000 2.135520 4 6 0 1.530252 -0.075654 3.463573 5 6 0 0.285347 -0.219630 4.307103 6 6 0 0.551313 -0.402121 5.808402 7 8 0 -0.654261 -0.441035 6.563600 8 1 0 -1.035366 0.450958 6.560658 9 1 0 1.212788 0.409058 6.151768 10 1 0 1.052982 -1.351999 5.996896 11 1 0 -0.310709 0.705308 4.205315 12 6 0 -0.591226 -1.342355 3.684928 13 6 0 0.086343 -2.711280 3.740696 14 8 0 -0.010514 -3.334084 2.503904 15 6 0 -0.606830 -2.505288 1.566641 16 8 0 -0.841875 -2.893470 0.457311 17 6 0 -0.875971 -1.136427 2.178828 18 1 0 -1.926459 -0.900884 1.979948 19 8 0 0.622836 -3.261114 4.660247 20 1 0 -1.515840 -1.424764 4.268174 21 1 0 2.507894 -0.064624 3.941018 22 1 0 2.247866 0.082572 1.472271 23 1 0 -0.494714 0.929085 1.859102 24 1 0 0.513444 -0.874544 -0.408349 25 1 0 -1.018602 -0.001369 -0.400586 26 1 0 0.509065 0.898713 -0.365951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533141 0.000000 3 C 2.547684 1.514301 0.000000 4 C 3.787312 2.464541 1.337650 0.000000 5 C 4.322128 2.797235 2.445975 1.510648 0.000000 6 C 5.848348 4.329377 3.788673 2.561860 1.535559 7 O 6.610856 5.091963 4.896804 3.809957 2.454316 8 H 6.657145 5.152793 5.066002 4.056064 2.696754 9 H 6.283505 4.792692 4.040885 2.749931 2.158283 10 H 6.236941 4.781399 4.105028 2.876554 2.174149 11 H 4.275356 2.781099 2.769775 2.132890 1.105058 12 C 3.966126 2.604160 2.850473 2.480765 1.554347 13 C 4.620747 3.497398 3.409606 3.017979 2.562956 14 O 4.169624 3.472551 3.634749 3.729918 3.610940 15 C 3.016467 2.577951 3.253423 3.750812 3.678362 16 O 3.047960 3.199740 4.020802 4.754439 4.820887 17 C 2.608846 1.573436 2.534747 2.926724 2.592051 18 H 2.905689 2.173125 3.439516 3.851103 3.282048 19 O 5.721949 4.560875 4.194834 3.521731 3.080461 20 H 4.748161 3.436296 3.875332 3.427267 2.167520 21 H 4.671759 3.477295 2.124895 1.088053 2.257822 22 H 2.688364 2.250205 1.088024 2.122567 3.461080 23 H 2.136399 1.101903 2.118782 2.772060 2.814382 24 H 1.093253 2.190396 2.829006 4.082145 4.766175 25 H 1.094541 2.185601 3.497140 4.629676 4.889811 26 H 1.095788 2.161801 2.799985 4.081356 4.810215 6 7 8 9 10 6 C 0.000000 7 O 1.423112 0.000000 8 H 1.952225 0.970001 0.000000 9 H 1.101572 2.092399 2.285420 0.000000 10 H 1.090628 2.016355 2.815968 1.775061 0.000000 11 H 2.130579 2.644549 2.477391 2.489475 3.049906 12 C 2.588161 3.017136 3.418049 3.522388 2.837025 13 C 3.134298 3.697472 4.382941 4.101055 2.805793 14 O 4.453287 5.026458 5.642173 5.367913 4.154597 15 C 4.874130 5.406755 5.819213 5.729556 4.869519 16 O 6.064814 6.583039 6.962290 6.896026 6.054223 17 C 3.968646 4.445105 4.663221 4.747177 4.283103 18 H 4.587502 4.779102 4.858439 5.382834 5.021597 19 O 3.081756 3.634085 4.487836 4.005351 2.369890 20 H 2.773305 2.641784 3.000779 3.788963 3.097196 21 H 2.725663 4.125390 4.436556 2.605588 2.828557 22 H 4.681373 5.883718 6.066878 4.803715 4.894688 23 H 4.296888 4.902549 4.756631 4.648976 4.971925 24 H 6.234790 7.082340 7.261049 6.721001 6.445636 25 H 6.416912 6.987556 6.975945 6.934039 6.858822 26 H 6.310039 7.153107 7.110813 6.573861 6.771069 11 12 13 14 15 11 H 0.000000 12 C 2.131294 0.000000 13 C 3.470821 1.528453 0.000000 14 O 4.393359 2.387264 1.388136 0.000000 15 C 4.166319 2.416567 2.291166 1.385987 0.000000 16 O 5.223110 3.589748 3.416928 2.252520 1.198559 17 C 2.796097 1.546552 2.417777 2.384196 1.523480 18 H 3.184769 2.210135 3.229418 3.140993 2.118102 19 O 4.100119 2.471201 1.198214 2.248616 3.413760 20 H 2.448162 1.096302 2.121402 3.004023 3.048297 21 H 2.933798 3.361952 3.592886 4.370017 4.614761 22 H 3.795212 3.871267 4.198041 4.223516 3.854246 23 H 2.364032 2.915886 4.138875 4.338759 3.448626 24 H 4.945812 4.265449 4.557476 3.847738 2.795518 25 H 4.713261 4.321147 5.070971 4.534236 3.210786 26 H 4.648215 4.758428 5.484095 5.140292 4.070301 16 17 18 19 20 16 O 0.000000 17 C 2.460078 0.000000 18 H 2.732242 1.094787 0.000000 19 O 4.466006 3.594185 4.387892 0.000000 20 H 4.139324 2.204073 2.383072 2.846022 0.000000 21 H 5.599959 3.962905 4.920225 3.779985 4.259982 22 H 4.408341 3.426884 4.318554 4.897362 4.924898 23 H 4.086253 2.124599 2.326646 5.162664 3.519507 24 H 2.581147 2.948311 3.414350 5.603423 5.127436 25 H 3.021832 2.821715 2.701902 6.239575 4.906182 26 H 4.108948 3.540623 3.830609 6.525318 5.565420 21 22 23 24 25 21 H 0.000000 22 H 2.486764 0.000000 23 H 3.786487 2.896198 0.000000 24 H 4.852916 2.731487 3.067702 0.000000 25 H 5.593720 3.766225 2.499278 1.763423 0.000000 26 H 4.844927 2.658679 2.441179 1.773769 1.773446 26 26 H 0.000000 Stoichiometry C10H12O4 Framework group C1[X(C10H12O4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894372 -1.614315 -0.166207 2 6 0 -1.377219 -1.410371 -0.250914 3 6 0 -0.664872 -1.634018 1.066527 4 6 0 0.652253 -1.415033 1.147365 5 6 0 1.365940 -0.891445 -0.076794 6 6 0 2.852441 -0.573477 0.140349 7 8 0 3.494327 -0.171801 -1.064593 8 1 0 3.564110 -0.951148 -1.637873 9 1 0 3.342682 -1.456594 0.579927 10 1 0 2.969576 0.260148 0.833760 11 1 0 1.323785 -1.668789 -0.861085 12 6 0 0.545272 0.302785 -0.639211 13 6 0 0.496652 1.485385 0.327878 14 8 0 -0.808368 1.944101 0.443734 15 6 0 -1.688580 1.148615 -0.272777 16 8 0 -2.851521 1.427694 -0.351688 17 6 0 -0.944803 -0.034372 -0.879678 18 1 0 -1.201890 -0.058836 -1.943570 19 8 0 1.387038 2.021924 0.923743 20 1 0 1.035408 0.662202 -1.551606 21 1 0 1.207815 -1.575946 2.068949 22 1 0 -1.239687 -1.989786 1.919060 23 1 0 -0.987120 -2.156982 -0.961256 24 1 0 -3.358038 -0.935483 0.554489 25 1 0 -3.376171 -1.443562 -1.134057 26 1 0 -3.108541 -2.643082 0.144472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1015488 0.5936995 0.4597391 Standard basis: 6-31G(d) (6D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 946.5647645329 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/556239/Gau-2889.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -689.170433609 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 234 NOA= 52 NOB= 52 NVA= 182 NVB= 182 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.17D-14 1.23D-09 XBig12= 1.13D+02 4.22D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 2.90D+01 1.11D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 2.97D-01 1.02D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.11D-03 5.95D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 2.01D-06 1.70D-04. 58 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 2.54D-09 4.46D-06. 5 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 2.45D-12 1.44D-07. 2 vectors produced by pass 7 Test12= 1.17D-14 1.23D-09 XBig12= 2.29D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.91D-15 Solved reduced A of dimension 455 with 81 vectors. Isotropic polarizability for W= 0.000000 104.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22010 -19.16003 -19.15977 -19.15685 -10.33631 Alpha occ. eigenvalues -- -10.33585 -10.23958 -10.23203 -10.23010 -10.22480 Alpha occ. eigenvalues -- -10.22060 -10.20441 -10.20319 -10.18824 -1.14034 Alpha occ. eigenvalues -- -1.07312 -1.03409 -1.02813 -0.87716 -0.80027 Alpha occ. eigenvalues -- -0.78966 -0.72417 -0.69900 -0.65197 -0.63675 Alpha occ. eigenvalues -- -0.62863 -0.56104 -0.55009 -0.52769 -0.50503 Alpha occ. eigenvalues -- -0.49727 -0.47660 -0.46835 -0.46440 -0.45868 Alpha occ. eigenvalues -- -0.44851 -0.42950 -0.41661 -0.41350 -0.40846 Alpha occ. eigenvalues -- -0.39754 -0.38556 -0.38169 -0.36993 -0.35745 Alpha occ. eigenvalues -- -0.34244 -0.32853 -0.32534 -0.30221 -0.28044 Alpha occ. eigenvalues -- -0.27491 -0.26680 Alpha virt. eigenvalues -- -0.02707 -0.00833 -0.00683 0.05684 0.08323 Alpha virt. eigenvalues -- 0.09649 0.10967 0.11310 0.13851 0.14102 Alpha virt. eigenvalues -- 0.14579 0.15595 0.16540 0.16757 0.17513 Alpha virt. eigenvalues -- 0.18157 0.18787 0.18988 0.20894 0.22467 Alpha virt. eigenvalues -- 0.24070 0.24670 0.25903 0.27387 0.30986 Alpha virt. eigenvalues -- 0.31438 0.35119 0.37100 0.39372 0.41196 Alpha virt. eigenvalues -- 0.44259 0.48319 0.49495 0.51753 0.52672 Alpha virt. eigenvalues -- 0.54917 0.55992 0.57717 0.58182 0.58386 Alpha virt. eigenvalues -- 0.59708 0.60710 0.62500 0.63435 0.64718 Alpha virt. eigenvalues -- 0.66684 0.67460 0.68115 0.69032 0.72228 Alpha virt. eigenvalues -- 0.72958 0.74022 0.75715 0.76263 0.79119 Alpha virt. eigenvalues -- 0.80896 0.81374 0.82207 0.82997 0.83938 Alpha virt. eigenvalues -- 0.83995 0.84928 0.86633 0.88139 0.88653 Alpha virt. eigenvalues -- 0.89645 0.90940 0.91994 0.93124 0.95036 Alpha virt. eigenvalues -- 0.95534 0.96391 0.97754 0.98619 1.01015 Alpha virt. eigenvalues -- 1.01268 1.03617 1.05511 1.06779 1.07593 Alpha virt. eigenvalues -- 1.09609 1.10573 1.13087 1.14539 1.18237 Alpha virt. eigenvalues -- 1.21698 1.23053 1.31167 1.33592 1.36079 Alpha virt. eigenvalues -- 1.37470 1.40457 1.41096 1.42462 1.46722 Alpha virt. eigenvalues -- 1.48977 1.52491 1.52956 1.57472 1.60307 Alpha virt. eigenvalues -- 1.62239 1.65256 1.66312 1.67768 1.72569 Alpha virt. eigenvalues -- 1.72808 1.73888 1.74813 1.76415 1.77229 Alpha virt. eigenvalues -- 1.78922 1.79380 1.80524 1.81709 1.82090 Alpha virt. eigenvalues -- 1.86028 1.86668 1.88264 1.90206 1.92083 Alpha virt. eigenvalues -- 1.93486 1.95210 1.96479 1.97826 1.99257 Alpha virt. eigenvalues -- 2.00838 2.02289 2.03155 2.05919 2.08459 Alpha virt. eigenvalues -- 2.11726 2.12406 2.16260 2.18659 2.20810 Alpha virt. eigenvalues -- 2.24992 2.26220 2.27554 2.29112 2.29772 Alpha virt. eigenvalues -- 2.34103 2.36291 2.38297 2.42507 2.45379 Alpha virt. eigenvalues -- 2.47501 2.48617 2.49475 2.52755 2.56381 Alpha virt. eigenvalues -- 2.59521 2.60827 2.64500 2.66236 2.68717 Alpha virt. eigenvalues -- 2.70599 2.71648 2.73648 2.76869 2.80490 Alpha virt. eigenvalues -- 2.83051 2.87253 2.92770 2.98555 2.99392 Alpha virt. eigenvalues -- 3.04420 3.14566 3.21897 3.77793 4.02005 Alpha virt. eigenvalues -- 4.06513 4.10870 4.20438 4.26154 4.32314 Alpha virt. eigenvalues -- 4.33803 4.37932 4.45802 4.54600 4.58281 Alpha virt. eigenvalues -- 4.72771 4.89440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104460 0.369984 -0.038581 0.004537 0.000259 -0.000005 2 C 0.369984 4.916644 0.386864 -0.036963 -0.016514 0.000337 3 C -0.038581 0.386864 4.951068 0.639603 -0.032501 0.003094 4 C 0.004537 -0.036963 0.639603 4.994346 0.318081 -0.025814 5 C 0.000259 -0.016514 -0.032501 0.318081 5.129821 0.342441 6 C -0.000005 0.000337 0.003094 -0.025814 0.342441 4.881640 7 O 0.000000 0.000009 -0.000105 0.003325 -0.047200 0.250942 8 H -0.000000 0.000002 -0.000014 0.000018 -0.002234 -0.031572 9 H 0.000000 0.000009 0.000020 0.002455 -0.057113 0.357950 10 H 0.000000 0.000016 -0.000245 0.000307 -0.035957 0.373608 11 H -0.000045 0.003801 -0.013276 -0.034102 0.359031 -0.045306 12 C 0.004664 -0.036236 -0.022418 -0.034776 0.324711 -0.034968 13 C -0.000019 0.000049 0.001954 -0.000656 -0.028858 -0.003540 14 O 0.000213 -0.000931 0.001012 -0.001115 0.001367 0.000076 15 C -0.005629 -0.024448 -0.003124 0.002030 0.001703 -0.000059 16 O 0.002041 -0.004708 -0.000364 0.000008 -0.000037 0.000000 17 C -0.045964 0.348312 -0.038421 -0.026905 -0.033464 0.003938 18 H -0.001003 -0.025060 0.004717 0.000650 0.001024 -0.000119 19 O 0.000001 0.000031 -0.000278 -0.000819 -0.000386 -0.005004 20 H -0.000097 0.002466 0.000590 0.006285 -0.028643 -0.006369 21 H -0.000113 0.005323 -0.039625 0.371230 -0.059993 -0.003722 22 H -0.003945 -0.054005 0.368837 -0.039262 0.005269 -0.000065 23 H -0.043887 0.374282 -0.046831 -0.010833 0.003422 -0.000062 24 H 0.375606 -0.029688 -0.003674 0.000122 0.000025 0.000000 25 H 0.373255 -0.029441 0.004010 -0.000156 -0.000003 -0.000000 26 H 0.363780 -0.029006 -0.003369 0.000036 0.000008 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000045 0.004664 2 C 0.000009 0.000002 0.000009 0.000016 0.003801 -0.036236 3 C -0.000105 -0.000014 0.000020 -0.000245 -0.013276 -0.022418 4 C 0.003325 0.000018 0.002455 0.000307 -0.034102 -0.034776 5 C -0.047200 -0.002234 -0.057113 -0.035957 0.359031 0.324711 6 C 0.250942 -0.031572 0.357950 0.373608 -0.045306 -0.034968 7 O 8.223464 0.233289 -0.031391 -0.033809 -0.000298 -0.001850 8 H 0.233289 0.409261 -0.008425 0.006906 0.006438 -0.001256 9 H -0.031391 -0.008425 0.641412 -0.036043 -0.005648 0.006485 10 H -0.033809 0.006906 -0.036043 0.516556 0.005416 -0.012357 11 H -0.000298 0.006438 -0.005648 0.005416 0.634676 -0.050407 12 C -0.001850 -0.001256 0.006485 -0.012357 -0.050407 5.414004 13 C -0.000806 0.000066 0.000004 0.004476 0.004640 0.295726 14 O -0.000001 -0.000000 0.000001 0.000080 -0.000129 -0.091304 15 C -0.000000 0.000000 -0.000001 0.000014 0.000161 -0.042007 16 O 0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.002970 17 C 0.000069 -0.000049 -0.000072 -0.000008 -0.009200 0.269771 18 H 0.000000 0.000003 0.000001 -0.000001 0.001041 -0.027751 19 O -0.000070 -0.000026 0.000282 0.014465 -0.000091 -0.074702 20 H 0.015813 -0.000373 0.000437 0.000061 -0.003463 0.342109 21 H 0.000057 0.000023 0.003155 0.001404 0.004081 0.003698 22 H 0.000000 -0.000000 -0.000002 0.000000 -0.000136 -0.000234 23 H -0.000001 -0.000000 -0.000005 0.000004 0.007783 -0.007212 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000008 -0.000126 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000003 0.000079 26 H 0.000000 0.000000 -0.000000 -0.000000 -0.000007 -0.000095 13 14 15 16 17 18 1 C -0.000019 0.000213 -0.005629 0.002041 -0.045964 -0.001003 2 C 0.000049 -0.000931 -0.024448 -0.004708 0.348312 -0.025060 3 C 0.001954 0.001012 -0.003124 -0.000364 -0.038421 0.004717 4 C -0.000656 -0.001115 0.002030 0.000008 -0.026905 0.000650 5 C -0.028858 0.001367 0.001703 -0.000037 -0.033464 0.001024 6 C -0.003540 0.000076 -0.000059 0.000000 0.003938 -0.000119 7 O -0.000806 -0.000001 -0.000000 0.000000 0.000069 0.000000 8 H 0.000066 -0.000000 0.000000 -0.000000 -0.000049 0.000003 9 H 0.000004 0.000001 -0.000001 -0.000000 -0.000072 0.000001 10 H 0.004476 0.000080 0.000014 0.000000 -0.000008 -0.000001 11 H 0.004640 -0.000129 0.000161 -0.000001 -0.009200 0.001041 12 C 0.295726 -0.091304 -0.042007 0.002970 0.269771 -0.027751 13 C 4.367111 0.221042 -0.018666 0.000071 -0.043345 0.003676 14 O 0.221042 8.305814 0.220285 -0.065848 -0.089660 0.002237 15 C -0.018666 0.220285 4.375339 0.586037 0.296376 -0.031022 16 O 0.000071 -0.065848 0.586037 7.982768 -0.070349 0.000078 17 C -0.043345 -0.089660 0.296376 -0.070349 5.381470 0.349428 18 H 0.003676 0.002237 -0.031022 0.000078 0.349428 0.556064 19 O 0.590192 -0.063860 -0.000032 -0.000029 0.002918 -0.000051 20 H -0.027700 0.001084 0.003187 -0.000031 -0.027353 -0.005054 21 H 0.000753 -0.000024 0.000013 0.000000 -0.000110 0.000015 22 H -0.000056 -0.000002 0.000459 -0.000027 0.003513 -0.000144 23 H 0.000050 -0.000141 0.004688 -0.000107 -0.044030 -0.008399 24 H 0.000051 -0.000223 0.005801 0.003608 -0.007571 -0.000224 25 H -0.000005 0.000018 -0.001025 0.001022 -0.002600 0.002925 26 H -0.000003 0.000002 0.000275 0.000244 0.004720 -0.000049 19 20 21 22 23 24 1 C 0.000001 -0.000097 -0.000113 -0.003945 -0.043887 0.375606 2 C 0.000031 0.002466 0.005323 -0.054005 0.374282 -0.029688 3 C -0.000278 0.000590 -0.039625 0.368837 -0.046831 -0.003674 4 C -0.000819 0.006285 0.371230 -0.039262 -0.010833 0.000122 5 C -0.000386 -0.028643 -0.059993 0.005269 0.003422 0.000025 6 C -0.005004 -0.006369 -0.003722 -0.000065 -0.000062 0.000000 7 O -0.000070 0.015813 0.000057 0.000000 -0.000001 0.000000 8 H -0.000026 -0.000373 0.000023 -0.000000 -0.000000 -0.000000 9 H 0.000282 0.000437 0.003155 -0.000002 -0.000005 -0.000000 10 H 0.014465 0.000061 0.001404 0.000000 0.000004 -0.000000 11 H -0.000091 -0.003463 0.004081 -0.000136 0.007783 0.000008 12 C -0.074702 0.342109 0.003698 -0.000234 -0.007212 -0.000126 13 C 0.590192 -0.027700 0.000753 -0.000056 0.000050 0.000051 14 O -0.063860 0.001084 -0.000024 -0.000002 -0.000141 -0.000223 15 C -0.000032 0.003187 0.000013 0.000459 0.004688 0.005801 16 O -0.000029 -0.000031 0.000000 -0.000027 -0.000107 0.003608 17 C 0.002918 -0.027353 -0.000110 0.003513 -0.044030 -0.007571 18 H -0.000051 -0.005054 0.000015 -0.000144 -0.008399 -0.000224 19 O 7.968728 -0.000888 -0.000170 0.000000 -0.000001 0.000000 20 H -0.000888 0.530030 -0.000117 0.000014 0.000355 0.000000 21 H -0.000170 -0.000117 0.578988 -0.007169 -0.000115 -0.000005 22 H 0.000000 0.000014 -0.007169 0.577883 0.003745 0.001541 23 H -0.000001 0.000355 -0.000115 0.003745 0.615858 0.005307 24 H 0.000000 0.000000 -0.000005 0.001541 0.005307 0.532090 25 H -0.000000 -0.000001 0.000003 0.000038 -0.002984 -0.027821 26 H 0.000000 0.000001 -0.000003 0.002157 -0.004636 -0.029552 25 26 1 C 0.373255 0.363780 2 C -0.029441 -0.029006 3 C 0.004010 -0.003369 4 C -0.000156 0.000036 5 C -0.000003 0.000008 6 C -0.000000 0.000000 7 O 0.000000 0.000000 8 H -0.000000 0.000000 9 H 0.000000 -0.000000 10 H -0.000000 -0.000000 11 H 0.000003 -0.000007 12 C 0.000079 -0.000095 13 C -0.000005 -0.000003 14 O 0.000018 0.000002 15 C -0.001025 0.000275 16 O 0.001022 0.000244 17 C -0.002600 0.004720 18 H 0.002925 -0.000049 19 O -0.000000 0.000000 20 H -0.000001 0.000001 21 H 0.000003 -0.000003 22 H 0.000038 0.002157 23 H -0.002984 -0.004636 24 H -0.027821 -0.029552 25 H 0.555312 -0.029038 26 H -0.029038 0.576279 Mulliken charges: 1 1 C -0.459514 2 C -0.121130 3 C -0.118943 4 C -0.131634 5 C -0.144258 6 C -0.057421 7 O -0.611441 8 H 0.387944 9 H 0.126486 10 H 0.195106 11 H 0.135030 12 C -0.226518 13 C 0.633791 14 O -0.439993 15 C 0.629643 16 O -0.437346 17 C -0.221414 18 H 0.177017 19 O -0.430212 20 H 0.197654 21 H 0.142424 22 H 0.141591 23 H 0.153751 24 H 0.174723 25 H 0.156409 26 H 0.148253 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019872 2 C 0.032621 3 C 0.022647 4 C 0.010790 5 C -0.009228 6 C 0.264172 7 O -0.223497 12 C -0.028863 13 C 0.633791 14 O -0.439993 15 C 0.629643 16 O -0.437346 17 C -0.044397 19 O -0.430212 APT charges: 1 1 C 0.072860 2 C 0.183848 3 C -0.048321 4 C -0.048520 5 C 0.094596 6 C 0.508141 7 O -0.588288 8 H 0.240007 9 H -0.086393 10 H 0.026688 11 H -0.075037 12 C -0.077214 13 C 1.097911 14 O -0.883120 15 C 1.099885 16 O -0.699468 17 C -0.072986 18 H -0.012491 19 O -0.689364 20 H 0.022865 21 H 0.016946 22 H 0.010076 23 H -0.068227 24 H 0.008516 25 H -0.011412 26 H -0.021500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048463 2 C 0.115621 3 C -0.038245 4 C -0.031574 5 C 0.019559 6 C 0.448436 7 O -0.348281 12 C -0.054348 13 C 1.097911 14 O -0.883120 15 C 1.099885 16 O -0.699468 17 C -0.085476 19 O -0.689364 Electronic spatial extent (au): = 2557.3389 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7159 Y= -5.3673 Z= -1.8901 Tot= 5.7353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.4948 YY= -85.7842 ZZ= -76.3544 XY= -2.0843 XZ= -1.6812 YZ= -1.8877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9503 YY= -1.2397 ZZ= 8.1901 XY= -2.0843 XZ= -1.6812 YZ= -1.8877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0081 YYY= 0.8646 ZZZ= -7.8257 XYY= 8.6386 XXY= -39.0649 XXZ= 2.5168 XZZ= 5.5294 YZZ= -3.5984 YYZ= -11.6517 XYZ= 4.1318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2061.0167 YYYY= -977.9838 ZZZZ= -331.0344 XXXY= -38.0950 XXXZ= -23.0024 YYYX= -12.5594 YYYZ= -4.8858 ZZZX= -22.2680 ZZZY= 6.1727 XXYY= -478.8021 XXZZ= -346.3304 YYZZ= -210.5570 XXYZ= 30.5716 YYXZ= -22.7198 ZZXY= -22.3648 N-N= 9.465647645329D+02 E-N=-3.500649997552D+03 KE= 6.829697781817D+02 Exact polarizability: 132.854 4.358 92.865 5.395 -0.354 88.553 Approx polarizability: 196.373 7.648 134.947 11.793 4.397 139.113 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 --- 0.0006 0.0008 0.0009 3.4157 5.0367 10.4198 Low frequencies --- 34.4532 75.7403 117.0457 Diagonal vibrational polarizability: 57.3921029 16.4460623 16.3153336 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 -- 34.4470 75.7402 117.0455 Red. masses -- 7.3734 4.9680 3.7176 Frc consts -- 0.0052 0.0168 0.0300 IR Inten -- 0.1726 0.8805 0.9026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.24 -0.09 0.09 0.14 -0.04 0.10 0.14 2 6 0.01 -0.02 -0.10 -0.08 -0.02 0.02 -0.03 0.00 -0.03 3 6 -0.08 -0.01 -0.05 -0.01 -0.11 -0.03 0.06 -0.12 -0.10 4 6 -0.10 0.04 0.02 -0.00 -0.14 -0.07 0.05 -0.09 -0.11 5 6 -0.04 0.01 0.05 -0.00 -0.07 -0.04 0.03 0.05 -0.06 6 6 -0.04 -0.01 0.11 -0.03 -0.02 0.07 0.02 0.06 0.05 7 8 0.03 -0.08 0.12 -0.01 0.32 0.19 0.19 -0.18 0.06 8 1 0.04 -0.10 0.16 0.10 0.46 0.02 0.22 -0.28 0.20 9 1 -0.09 -0.00 0.17 0.02 -0.08 -0.12 -0.07 0.12 0.26 10 1 -0.06 0.02 0.08 -0.12 -0.17 0.27 -0.03 0.17 -0.08 11 1 -0.01 -0.01 0.06 0.06 -0.05 -0.07 0.10 0.10 -0.11 12 6 -0.00 0.01 -0.04 -0.01 -0.08 -0.03 -0.02 0.05 -0.00 13 6 0.06 0.08 -0.13 0.05 -0.04 -0.08 -0.05 0.05 0.00 14 8 0.06 0.02 0.03 0.06 0.00 -0.06 -0.07 -0.01 0.05 15 6 -0.00 -0.02 0.16 0.02 -0.00 -0.01 -0.04 -0.00 0.01 16 8 -0.03 -0.10 0.35 0.03 0.03 0.00 -0.04 -0.01 -0.02 17 6 -0.02 0.03 0.01 -0.03 -0.04 0.01 -0.02 0.02 0.00 18 1 -0.07 0.14 0.02 -0.05 -0.04 0.01 -0.02 0.03 0.00 19 8 0.12 0.18 -0.30 0.08 -0.03 -0.14 -0.05 0.12 -0.05 20 1 0.01 -0.09 -0.07 -0.03 -0.11 -0.05 -0.05 0.08 -0.01 21 1 -0.14 0.07 0.06 0.02 -0.23 -0.09 0.07 -0.20 -0.15 22 1 -0.13 -0.00 -0.08 0.02 -0.16 -0.03 0.11 -0.25 -0.12 23 1 0.11 0.04 -0.10 -0.19 -0.04 -0.02 -0.16 0.01 -0.10 24 1 -0.10 -0.16 -0.27 0.03 0.10 0.21 0.11 0.04 0.30 25 1 0.09 -0.13 -0.29 -0.16 0.17 0.19 -0.16 0.26 0.23 26 1 0.05 -0.14 -0.29 -0.14 0.09 0.12 -0.07 0.08 0.04 4 5 6 A A A Frequencies -- 140.3271 163.3970 193.9808 Red. masses -- 14.1323 5.3283 3.4604 Frc consts -- 0.1640 0.0838 0.0767 IR Inten -- 2.3768 3.5807 2.3293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 -0.02 0.01 0.06 0.04 -0.25 -0.01 2 6 0.01 -0.00 0.01 -0.03 0.06 0.01 0.01 -0.04 0.04 3 6 -0.03 0.06 0.04 -0.01 0.25 0.03 0.04 -0.05 0.02 4 6 -0.03 0.05 0.06 0.00 0.20 -0.06 0.04 -0.05 -0.05 5 6 -0.01 -0.01 0.03 -0.00 0.03 -0.14 -0.02 0.00 -0.06 6 6 -0.02 0.02 -0.01 -0.00 -0.02 -0.01 -0.02 -0.01 -0.01 7 8 -0.09 0.05 -0.04 0.22 0.02 0.13 0.08 -0.02 0.05 8 1 -0.09 0.06 -0.05 0.30 0.05 0.10 0.11 -0.01 0.05 9 1 0.03 0.03 -0.04 -0.11 -0.07 0.02 -0.08 -0.03 0.02 10 1 -0.01 0.01 -0.01 -0.06 -0.07 0.06 -0.05 -0.03 0.01 11 1 -0.03 -0.04 0.06 -0.01 -0.03 -0.08 -0.02 0.03 -0.08 12 6 0.00 -0.01 -0.01 -0.03 0.01 -0.17 -0.07 0.01 0.00 13 6 0.00 -0.06 0.05 -0.02 -0.10 -0.05 -0.02 0.01 -0.00 14 8 -0.08 -0.44 0.58 -0.01 -0.12 0.07 0.01 0.07 -0.00 15 6 0.02 -0.07 0.03 -0.03 -0.03 -0.00 -0.04 0.10 0.03 16 8 0.10 0.18 -0.33 -0.04 -0.04 0.09 -0.00 0.24 -0.06 17 6 0.02 -0.02 -0.03 -0.06 0.01 -0.11 -0.10 0.02 0.08 18 1 0.01 -0.03 -0.03 -0.12 -0.01 -0.09 -0.13 0.01 0.08 19 8 0.10 0.20 -0.31 -0.00 -0.21 0.03 0.02 -0.02 -0.02 20 1 0.05 -0.01 0.02 -0.07 0.05 -0.17 -0.13 0.02 -0.03 21 1 -0.05 0.11 0.08 0.02 0.35 -0.05 0.10 -0.09 -0.09 22 1 -0.06 0.13 0.05 -0.00 0.45 0.11 0.08 -0.08 0.04 23 1 0.03 -0.03 0.05 -0.01 -0.01 0.09 0.11 0.04 0.02 24 1 -0.02 0.09 -0.12 -0.05 0.11 -0.05 -0.14 -0.11 -0.25 25 1 0.06 -0.03 -0.08 -0.04 -0.18 0.03 0.09 -0.64 -0.10 26 1 -0.04 0.06 0.02 0.03 0.05 0.23 0.19 -0.20 0.28 7 8 9 A A A Frequencies -- 216.8776 245.0348 293.0162 Red. masses -- 2.7371 1.1622 2.4689 Frc consts -- 0.0759 0.0411 0.1249 IR Inten -- 2.7489 0.7989 8.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.01 -0.02 0.06 -0.00 0.05 -0.10 0.18 2 6 -0.03 -0.03 -0.03 -0.02 0.01 -0.00 0.02 -0.01 -0.13 3 6 -0.01 -0.04 -0.03 -0.01 -0.01 -0.01 -0.02 -0.04 -0.13 4 6 -0.02 0.01 0.02 0.00 -0.04 -0.02 -0.06 0.09 0.01 5 6 0.02 0.03 0.05 0.01 -0.01 0.00 -0.02 0.05 0.04 6 6 -0.02 0.28 0.07 0.01 0.02 0.00 -0.03 -0.03 0.05 7 8 -0.06 -0.01 -0.05 -0.01 0.00 -0.01 -0.08 -0.03 0.03 8 1 0.14 -0.20 0.23 0.01 -0.01 0.01 -0.43 0.05 -0.11 9 1 0.09 0.48 0.35 0.03 0.03 0.02 -0.07 -0.08 -0.00 10 1 -0.16 0.50 -0.19 -0.00 0.03 -0.02 0.04 -0.06 0.07 11 1 0.17 -0.02 0.10 0.03 0.01 -0.01 -0.03 0.03 0.06 12 6 -0.02 -0.05 -0.04 0.02 -0.00 0.01 0.03 0.05 -0.03 13 6 0.02 -0.07 -0.03 0.00 0.01 0.01 0.02 0.03 -0.01 14 8 0.06 -0.03 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.02 15 6 0.02 0.00 0.01 0.01 -0.01 -0.00 0.03 0.01 -0.02 16 8 0.03 0.07 0.03 0.00 -0.05 0.02 0.02 -0.01 -0.00 17 6 -0.03 -0.03 -0.01 0.02 -0.00 -0.01 0.03 0.04 -0.08 18 1 -0.05 -0.01 -0.01 0.04 0.00 -0.02 0.04 0.10 -0.09 19 8 0.05 -0.14 0.01 -0.01 0.03 0.01 0.03 -0.01 0.02 20 1 -0.02 -0.09 -0.05 0.03 0.00 0.02 0.08 0.03 -0.01 21 1 -0.06 -0.00 0.04 0.00 -0.10 -0.03 -0.13 0.15 0.06 22 1 -0.01 -0.09 -0.05 -0.00 -0.03 -0.02 -0.08 -0.08 -0.19 23 1 -0.05 -0.02 -0.04 -0.05 -0.01 0.01 -0.03 0.01 -0.19 24 1 -0.01 0.01 0.00 -0.09 0.44 -0.41 0.18 -0.06 0.23 25 1 -0.04 0.01 -0.00 0.06 -0.48 -0.14 -0.22 -0.27 0.28 26 1 -0.05 0.00 -0.01 -0.03 0.22 0.54 0.24 -0.08 0.37 10 11 12 A A A Frequencies -- 328.1833 349.9726 360.9691 Red. masses -- 1.5362 2.7823 2.7715 Frc consts -- 0.0975 0.2008 0.2128 IR Inten -- 93.1571 13.8199 27.9515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.05 -0.12 -0.02 -0.00 0.15 0.13 -0.02 2 6 -0.01 0.04 -0.01 -0.08 -0.12 -0.05 0.14 -0.04 -0.01 3 6 -0.03 0.07 -0.00 -0.05 -0.11 -0.06 0.09 -0.12 0.00 4 6 -0.02 -0.05 -0.03 -0.09 0.16 0.07 0.05 0.07 0.06 5 6 -0.02 -0.06 -0.04 0.03 0.05 0.06 -0.06 0.04 0.01 6 6 -0.05 -0.01 -0.01 0.11 -0.04 -0.07 -0.07 -0.07 0.01 7 8 -0.07 0.02 -0.02 0.10 0.05 -0.07 -0.10 -0.01 0.03 8 1 0.81 -0.18 0.35 0.60 -0.02 0.08 0.55 -0.13 0.28 9 1 0.01 0.04 0.01 0.09 -0.12 -0.21 -0.12 -0.14 -0.08 10 1 -0.13 0.00 -0.01 0.23 -0.13 0.02 -0.02 -0.15 0.10 11 1 -0.02 -0.03 -0.07 -0.05 0.01 0.11 -0.11 0.01 0.04 12 6 0.03 -0.01 0.01 0.00 0.00 0.04 -0.03 0.04 -0.06 13 6 0.02 0.01 0.03 0.01 0.02 0.02 -0.04 0.00 -0.06 14 8 0.02 -0.00 0.00 0.01 0.02 -0.01 -0.04 -0.00 0.00 15 6 0.03 0.01 -0.02 0.01 -0.03 0.04 -0.05 0.00 0.01 16 8 0.02 -0.03 -0.00 0.03 0.03 -0.02 -0.04 0.06 0.02 17 6 0.02 0.03 -0.03 -0.01 -0.06 0.06 -0.00 -0.00 -0.00 18 1 0.05 0.03 -0.03 0.01 0.01 0.05 -0.06 -0.03 0.01 19 8 -0.01 0.06 0.03 0.01 0.02 0.02 -0.01 -0.08 -0.03 20 1 0.06 -0.00 0.03 -0.05 -0.01 0.00 -0.01 -0.01 -0.06 21 1 -0.02 -0.05 -0.03 -0.20 0.35 0.17 0.08 0.14 0.05 22 1 -0.06 0.15 0.01 -0.04 -0.13 -0.06 0.07 -0.23 -0.06 23 1 0.02 0.04 0.00 -0.15 -0.10 -0.10 0.12 -0.01 -0.06 24 1 0.01 -0.14 0.12 -0.05 0.06 -0.03 0.25 0.28 -0.10 25 1 -0.08 -0.07 0.09 -0.13 -0.04 0.00 0.19 0.12 -0.04 26 1 0.13 -0.10 0.02 -0.19 0.01 0.06 -0.02 0.20 0.09 13 14 15 A A A Frequencies -- 385.8392 401.4144 471.5232 Red. masses -- 5.9998 5.8225 3.1285 Frc consts -- 0.5263 0.5528 0.4098 IR Inten -- 10.0547 9.2084 17.5288 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.03 -0.01 0.02 -0.01 -0.12 -0.06 -0.02 2 6 0.04 0.05 -0.12 0.02 -0.17 0.02 -0.09 0.08 0.12 3 6 -0.01 0.10 -0.06 0.02 -0.04 0.03 0.04 -0.05 0.05 4 6 0.02 -0.11 0.11 -0.00 0.10 -0.07 0.04 -0.00 -0.01 5 6 0.14 -0.13 0.15 -0.05 -0.06 -0.15 0.05 0.14 0.06 6 6 0.20 -0.04 0.02 -0.14 0.01 -0.02 0.08 -0.04 0.07 7 8 0.04 0.03 -0.06 -0.03 -0.02 0.06 -0.09 -0.02 -0.00 8 1 0.06 0.04 -0.07 -0.31 0.05 -0.07 0.12 -0.08 0.11 9 1 0.30 -0.03 -0.07 -0.12 0.10 0.13 -0.00 -0.18 -0.11 10 1 0.24 -0.05 0.02 -0.32 0.08 -0.07 0.29 -0.15 0.17 11 1 0.18 -0.17 0.19 -0.07 -0.10 -0.11 0.09 0.13 0.06 12 6 0.03 -0.14 0.05 0.05 -0.03 -0.10 0.06 0.08 -0.13 13 6 -0.08 -0.10 -0.02 0.06 0.01 -0.01 0.02 0.07 -0.12 14 8 -0.06 -0.10 -0.06 0.09 -0.13 -0.08 0.01 -0.09 0.02 15 6 -0.10 0.06 -0.06 0.08 -0.08 -0.00 0.03 0.02 -0.09 16 8 -0.09 0.24 0.18 0.13 0.18 0.12 0.02 0.02 0.06 17 6 -0.03 0.02 -0.13 0.02 -0.14 -0.01 0.01 0.02 -0.08 18 1 0.07 0.03 -0.16 -0.01 -0.17 -0.01 -0.01 -0.12 -0.07 19 8 -0.17 0.05 -0.04 -0.18 0.23 0.16 -0.05 -0.01 0.05 20 1 0.15 -0.17 0.10 -0.02 -0.02 -0.13 0.08 -0.04 -0.17 21 1 -0.13 -0.17 0.19 0.05 0.38 -0.05 0.11 -0.31 -0.11 22 1 -0.15 0.22 -0.11 0.06 0.11 0.12 0.17 -0.38 0.00 23 1 0.06 0.03 -0.09 -0.02 -0.22 0.05 -0.11 0.04 0.14 24 1 0.17 0.01 0.10 0.08 0.09 -0.02 -0.33 -0.18 -0.04 25 1 -0.07 0.01 0.10 0.05 0.12 -0.03 0.00 -0.07 -0.08 26 1 0.13 0.02 0.07 -0.20 0.05 -0.04 -0.01 -0.12 -0.14 16 17 18 A A A Frequencies -- 501.5972 554.8797 585.6926 Red. masses -- 4.2162 4.7333 3.8012 Frc consts -- 0.6250 0.8586 0.7683 IR Inten -- 8.8504 12.6450 1.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.02 0.07 0.03 0.00 -0.10 -0.01 -0.02 2 6 0.04 0.09 0.05 0.03 0.04 -0.03 -0.06 0.13 0.01 3 6 -0.11 -0.13 0.10 -0.07 0.04 -0.02 0.18 -0.11 -0.08 4 6 -0.12 -0.07 0.18 -0.05 -0.07 0.00 0.13 0.16 0.10 5 6 -0.17 -0.01 0.05 0.05 -0.07 0.03 0.03 -0.17 -0.02 6 6 -0.10 0.05 -0.16 0.08 -0.01 0.03 -0.05 -0.03 -0.02 7 8 0.21 0.05 -0.04 -0.00 0.01 -0.02 -0.01 -0.00 0.03 8 1 0.04 0.14 -0.19 -0.03 0.01 -0.02 -0.05 0.04 -0.02 9 1 -0.10 0.10 -0.06 0.14 0.02 0.02 0.06 0.10 0.12 10 1 -0.16 0.10 -0.21 0.06 0.01 0.01 -0.26 0.06 -0.09 11 1 -0.31 -0.09 0.14 0.12 -0.12 0.06 -0.06 -0.32 0.14 12 6 -0.01 0.02 -0.06 0.02 -0.06 -0.21 0.02 -0.13 -0.02 13 6 0.03 0.03 -0.06 0.06 0.09 -0.24 0.05 -0.09 0.02 14 8 0.02 -0.05 0.02 0.02 0.04 0.06 0.02 0.01 0.03 15 6 0.04 0.04 -0.09 0.01 -0.02 0.27 -0.00 0.12 -0.01 16 8 0.02 -0.03 0.03 0.03 -0.05 -0.13 -0.06 -0.07 -0.03 17 6 0.03 0.06 -0.08 -0.07 0.04 0.17 -0.04 0.13 -0.00 18 1 0.01 -0.06 -0.07 -0.37 0.25 0.23 -0.06 0.13 0.01 19 8 -0.02 0.01 0.04 -0.14 0.01 0.10 -0.04 0.06 0.01 20 1 0.13 -0.11 -0.04 -0.09 -0.34 -0.37 0.05 -0.12 -0.01 21 1 -0.05 -0.31 0.09 -0.11 -0.10 0.03 0.09 0.35 0.16 22 1 -0.18 -0.44 -0.07 -0.13 0.13 -0.03 0.21 -0.21 -0.09 23 1 0.08 0.09 0.07 0.08 0.09 -0.07 -0.16 0.23 -0.15 24 1 0.03 -0.05 0.04 0.12 0.04 0.02 -0.29 -0.09 -0.07 25 1 0.06 -0.04 0.03 0.00 0.00 0.04 -0.00 -0.08 -0.08 26 1 0.19 -0.02 0.02 0.09 0.04 0.06 0.03 -0.05 -0.08 19 20 21 A A A Frequencies -- 623.8635 645.8338 674.2794 Red. masses -- 6.5447 4.0513 4.9568 Frc consts -- 1.5008 0.9956 1.3278 IR Inten -- 3.3501 12.0443 10.2982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.06 -0.03 0.00 -0.14 -0.02 -0.02 2 6 -0.02 0.13 -0.02 -0.00 -0.13 0.02 -0.02 -0.10 -0.15 3 6 0.04 0.08 -0.06 0.01 -0.10 0.05 0.17 0.16 -0.04 4 6 0.03 0.08 0.01 0.02 -0.09 0.01 0.22 -0.13 0.17 5 6 -0.04 0.10 0.03 0.03 -0.11 -0.02 -0.08 0.05 0.13 6 6 -0.04 -0.00 -0.02 0.02 -0.01 0.01 -0.12 0.01 -0.07 7 8 0.00 -0.01 0.01 0.00 0.01 -0.00 0.03 -0.00 0.02 8 1 0.05 -0.01 0.02 -0.04 0.02 -0.03 0.06 0.01 -0.00 9 1 -0.17 -0.12 -0.12 0.14 0.10 0.10 -0.22 -0.07 -0.11 10 1 0.09 -0.09 0.06 -0.12 0.07 -0.06 -0.02 -0.06 -0.00 11 1 -0.05 0.05 0.07 0.01 -0.04 -0.08 -0.16 0.03 0.15 12 6 -0.11 -0.08 0.07 0.04 0.03 -0.07 -0.13 -0.01 0.03 13 6 -0.24 -0.17 0.05 -0.14 0.11 -0.07 0.04 0.15 -0.06 14 8 0.01 0.08 -0.02 -0.10 0.17 0.16 0.02 0.02 0.03 15 6 0.25 -0.06 0.12 0.11 0.13 -0.08 0.01 -0.07 0.03 16 8 0.31 -0.02 0.03 0.09 -0.01 0.06 0.04 -0.01 -0.02 17 6 0.02 -0.03 0.02 0.11 0.01 -0.10 -0.11 -0.05 -0.14 18 1 -0.07 0.14 0.04 0.09 -0.06 -0.09 -0.12 0.16 -0.15 19 8 -0.24 -0.05 -0.15 -0.07 -0.09 -0.05 0.06 0.01 0.08 20 1 -0.10 0.11 0.14 0.16 0.00 -0.01 -0.02 -0.25 -0.00 21 1 0.10 -0.36 -0.11 -0.07 0.50 0.17 0.20 -0.30 0.16 22 1 0.11 -0.37 -0.20 -0.08 0.48 0.24 0.06 0.24 -0.08 23 1 -0.03 0.10 -0.00 -0.04 -0.11 -0.01 -0.03 -0.16 -0.09 24 1 -0.10 -0.09 0.02 -0.00 0.03 -0.01 0.04 0.08 -0.01 25 1 -0.02 -0.06 -0.00 -0.03 0.02 -0.00 -0.19 0.06 0.02 26 1 0.18 -0.04 -0.03 -0.19 -0.01 0.01 -0.30 0.02 0.01 22 23 24 A A A Frequencies -- 724.8107 747.9630 789.6654 Red. masses -- 4.6050 1.9333 4.4603 Frc consts -- 1.4254 0.6372 1.6387 IR Inten -- 0.5105 16.9253 9.0814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.00 0.00 0.01 0.01 0.00 -0.09 -0.02 -0.00 2 6 -0.01 0.08 -0.02 -0.01 0.07 0.02 0.03 -0.05 -0.04 3 6 0.04 0.03 -0.04 0.02 -0.09 -0.03 -0.01 -0.08 0.16 4 6 0.04 0.01 0.03 0.03 -0.11 -0.01 0.02 -0.09 0.09 5 6 -0.01 -0.05 0.00 -0.03 0.08 0.03 -0.02 0.05 -0.02 6 6 -0.11 -0.02 -0.06 -0.02 0.03 -0.00 0.02 0.02 0.02 7 8 0.02 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 8 1 0.01 0.06 -0.06 -0.00 -0.03 0.02 -0.01 -0.03 0.03 9 1 0.01 0.14 0.12 -0.12 -0.08 -0.10 -0.02 -0.03 -0.04 10 1 -0.34 0.09 -0.16 0.13 -0.05 0.06 0.10 -0.02 0.05 11 1 -0.25 0.03 -0.06 0.01 0.19 -0.07 0.05 0.03 0.01 12 6 0.21 0.10 0.10 -0.06 0.03 0.07 0.11 0.13 -0.17 13 6 -0.04 0.09 -0.13 0.01 -0.02 -0.05 -0.00 -0.20 0.15 14 8 -0.10 -0.06 -0.07 0.05 -0.10 -0.05 0.05 0.03 -0.09 15 6 -0.08 -0.18 0.14 0.03 -0.00 -0.03 -0.05 -0.07 0.22 16 8 -0.02 0.11 -0.00 0.02 -0.02 0.00 -0.03 0.01 -0.06 17 6 0.23 0.01 0.12 -0.03 0.07 0.07 0.01 0.14 -0.16 18 1 0.36 0.14 0.09 0.01 0.03 0.06 -0.27 0.36 -0.10 19 8 -0.01 -0.11 -0.04 -0.03 -0.01 -0.01 -0.02 0.04 -0.05 20 1 0.28 -0.02 0.09 -0.07 -0.03 0.04 0.34 0.41 0.06 21 1 0.03 -0.02 0.03 -0.11 0.56 0.19 0.11 0.10 0.07 22 1 0.03 -0.01 -0.06 -0.12 0.58 0.15 -0.10 0.15 0.20 23 1 -0.14 -0.00 -0.01 -0.05 0.18 -0.11 0.05 -0.09 0.03 24 1 -0.26 -0.14 0.03 -0.09 -0.03 -0.02 0.00 0.02 0.02 25 1 -0.15 -0.14 0.00 0.04 -0.04 -0.02 -0.17 0.00 0.04 26 1 0.15 -0.06 -0.01 0.11 -0.01 -0.02 -0.15 0.00 0.04 25 26 27 A A A Frequencies -- 809.7344 880.0938 917.8916 Red. masses -- 4.1106 2.5988 3.5450 Frc consts -- 1.5880 1.1860 1.7597 IR Inten -- 8.0181 1.5900 0.6415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.01 -0.04 -0.03 -0.03 0.03 0.01 -0.01 2 6 0.02 -0.17 -0.06 0.02 -0.04 -0.06 -0.02 0.01 -0.00 3 6 -0.01 0.08 0.03 -0.01 0.01 0.09 -0.02 -0.05 0.14 4 6 0.01 0.01 -0.03 0.01 0.04 0.04 -0.02 0.07 -0.14 5 6 -0.03 0.11 0.03 0.02 -0.08 -0.05 -0.04 -0.01 -0.01 6 6 -0.09 0.03 -0.04 0.10 -0.07 0.03 0.04 0.02 0.03 7 8 0.02 -0.00 0.00 -0.03 0.01 0.01 0.01 0.00 -0.01 8 1 0.01 -0.01 0.01 0.02 0.06 -0.05 -0.03 -0.03 0.02 9 1 -0.24 -0.10 -0.14 0.33 0.17 0.26 0.02 -0.03 -0.04 10 1 0.07 -0.06 0.05 -0.20 0.12 -0.14 0.08 -0.01 0.06 11 1 -0.02 0.15 -0.02 -0.17 -0.01 -0.11 0.00 0.12 -0.14 12 6 0.11 -0.04 0.06 -0.07 0.14 0.08 -0.06 -0.12 0.22 13 6 0.06 -0.15 -0.10 -0.03 0.05 -0.04 0.02 0.07 -0.14 14 8 0.09 -0.03 0.05 0.01 -0.11 -0.05 0.08 0.01 0.03 15 6 0.01 0.24 -0.04 0.05 0.00 -0.07 -0.04 -0.05 0.12 16 8 -0.10 -0.05 -0.01 0.06 -0.03 0.01 -0.02 0.01 -0.04 17 6 0.11 0.07 0.15 -0.09 0.13 0.06 -0.00 0.07 -0.22 18 1 0.33 0.09 0.10 -0.08 0.18 0.06 0.17 0.27 -0.26 19 8 -0.12 -0.01 -0.04 -0.01 -0.03 -0.01 -0.04 -0.02 0.02 20 1 0.14 -0.14 0.04 -0.19 0.22 0.04 0.20 -0.30 0.29 21 1 0.11 -0.28 -0.14 0.13 -0.13 -0.06 0.16 0.31 -0.21 22 1 0.07 -0.03 0.04 0.01 -0.20 0.02 0.20 -0.27 0.20 23 1 0.18 -0.10 -0.04 0.25 0.14 -0.11 0.01 -0.09 0.11 24 1 0.27 0.14 0.02 0.28 0.12 0.04 0.04 -0.01 0.02 25 1 -0.18 0.09 0.07 -0.25 0.07 0.09 -0.03 -0.01 0.02 26 1 -0.35 0.04 0.10 -0.22 0.05 0.12 0.06 0.01 0.01 28 29 30 A A A Frequencies -- 925.9885 955.0558 980.1073 Red. masses -- 2.1165 3.2507 1.2945 Frc consts -- 1.0692 1.7470 0.7327 IR Inten -- 8.9502 97.4629 0.4300 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.09 -0.01 0.07 -0.04 0.01 0.01 0.00 2 6 -0.02 -0.08 0.12 0.01 0.05 -0.06 -0.01 -0.00 -0.01 3 6 0.01 0.05 -0.14 -0.00 0.01 0.03 0.02 -0.11 -0.01 4 6 -0.02 -0.01 -0.04 0.03 -0.04 0.08 -0.02 0.11 0.01 5 6 -0.01 -0.01 0.07 0.02 0.02 -0.05 -0.01 -0.00 0.00 6 6 0.01 -0.05 -0.01 0.05 -0.06 -0.01 0.01 -0.01 0.00 7 8 0.00 0.01 0.00 -0.03 -0.00 0.02 -0.00 0.00 0.00 8 1 0.06 0.08 -0.09 0.05 0.07 -0.07 0.01 0.01 -0.01 9 1 0.15 0.11 0.17 0.17 0.11 0.19 0.03 0.01 0.02 10 1 -0.16 0.09 -0.15 -0.16 0.09 -0.14 -0.01 0.01 -0.01 11 1 -0.21 0.06 0.01 -0.13 0.07 -0.09 -0.04 -0.03 0.04 12 6 0.02 0.09 0.04 -0.06 0.09 0.01 -0.01 -0.00 0.01 13 6 -0.02 -0.02 -0.02 -0.05 -0.02 -0.03 -0.00 0.01 -0.01 14 8 0.09 -0.01 0.00 0.25 0.06 0.09 0.02 0.00 0.00 15 6 -0.01 0.01 0.03 -0.08 0.00 -0.01 -0.01 -0.01 0.00 16 8 -0.01 -0.01 -0.02 -0.08 -0.01 -0.02 -0.00 0.00 -0.00 17 6 -0.05 0.04 -0.06 0.04 -0.17 -0.01 0.00 0.00 -0.01 18 1 -0.13 0.01 -0.03 0.20 -0.26 -0.05 0.03 0.01 -0.02 19 8 -0.04 -0.01 -0.02 -0.08 -0.00 -0.02 -0.00 -0.00 0.00 20 1 0.20 0.09 0.13 -0.28 0.25 -0.05 -0.00 -0.01 0.02 21 1 -0.22 -0.07 0.06 0.02 0.08 0.11 0.16 -0.62 -0.22 22 1 0.04 0.02 -0.14 -0.10 -0.07 -0.07 -0.10 0.65 0.23 23 1 -0.12 -0.09 0.07 -0.16 -0.13 0.03 -0.07 0.01 -0.05 24 1 -0.17 0.06 -0.15 -0.13 -0.15 0.09 -0.04 -0.02 0.00 25 1 0.57 0.14 -0.14 -0.23 -0.18 0.03 0.02 -0.02 -0.01 26 1 -0.29 -0.03 -0.16 0.43 -0.01 0.01 0.06 -0.01 -0.01 31 32 33 A A A Frequencies -- 1016.3468 1033.6056 1054.5813 Red. masses -- 1.7612 2.4043 3.6520 Frc consts -- 1.0719 1.5134 2.3930 IR Inten -- 17.2024 209.8449 6.1794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.05 -0.05 -0.04 0.09 0.03 -0.03 2 6 -0.03 0.03 -0.00 0.05 0.07 0.06 -0.12 -0.02 -0.02 3 6 0.02 -0.01 0.01 0.02 -0.01 -0.05 -0.04 -0.02 0.05 4 6 0.01 -0.01 -0.11 -0.01 0.03 -0.05 -0.00 0.01 0.08 5 6 -0.04 0.08 0.13 0.00 -0.07 0.04 0.23 0.01 -0.06 6 6 0.01 -0.08 -0.03 -0.07 0.04 0.05 -0.09 0.06 -0.18 7 8 -0.01 0.00 0.02 0.04 0.02 -0.06 -0.04 -0.04 0.10 8 1 0.16 0.21 -0.23 -0.10 -0.14 0.13 0.01 0.02 0.03 9 1 0.11 0.14 0.29 -0.11 -0.11 -0.21 -0.25 -0.07 -0.25 10 1 -0.12 0.16 -0.30 0.02 -0.12 0.22 -0.03 -0.07 -0.03 11 1 -0.21 0.10 0.11 0.12 -0.16 0.11 0.36 0.07 -0.12 12 6 0.07 -0.02 -0.03 0.06 0.01 -0.01 0.18 0.02 0.10 13 6 0.00 -0.03 0.03 -0.13 0.08 0.04 -0.03 0.05 -0.04 14 8 -0.03 0.01 0.00 0.14 0.02 0.04 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.06 -0.11 -0.06 0.01 0.02 -0.03 16 8 0.01 -0.00 0.00 -0.02 0.01 -0.00 0.01 -0.02 -0.00 17 6 -0.07 -0.06 0.01 -0.02 0.01 0.02 -0.18 -0.03 -0.02 18 1 -0.25 -0.13 0.05 -0.23 -0.22 0.08 -0.42 0.03 0.03 19 8 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.03 -0.01 20 1 0.29 -0.18 0.03 0.20 -0.03 0.06 0.24 0.23 0.21 21 1 0.01 0.13 -0.09 -0.09 -0.01 -0.02 -0.14 -0.12 0.15 22 1 0.20 0.08 0.17 0.08 0.04 0.01 -0.02 -0.04 0.07 23 1 0.11 0.07 0.03 0.38 0.30 0.00 -0.16 -0.03 -0.03 24 1 0.20 -0.01 0.08 0.27 0.11 0.02 0.14 -0.01 0.03 25 1 -0.29 -0.04 0.08 -0.24 0.09 0.08 0.01 -0.02 0.01 26 1 0.16 0.04 0.11 -0.27 0.05 0.15 0.19 0.02 0.01 34 35 36 A A A Frequencies -- 1056.2380 1085.1167 1099.4847 Red. masses -- 2.4715 2.6339 2.3338 Frc consts -- 1.6246 1.8273 1.6623 IR Inten -- 52.9215 49.3029 15.1620 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.01 0.07 0.04 0.00 -0.02 -0.00 0.05 2 6 -0.08 -0.08 -0.07 -0.10 -0.11 -0.03 0.05 0.00 -0.05 3 6 0.02 0.04 0.03 -0.00 0.03 0.06 -0.01 0.02 0.01 4 6 0.03 0.01 -0.00 0.01 -0.01 -0.08 0.01 -0.00 0.02 5 6 -0.09 -0.06 0.01 0.02 -0.03 0.10 -0.15 0.01 -0.06 6 6 -0.04 -0.01 0.17 -0.01 0.02 -0.08 0.16 0.08 -0.09 7 8 0.07 0.05 -0.14 -0.02 -0.02 0.05 -0.05 -0.03 0.10 8 1 -0.15 -0.21 0.17 0.08 0.09 -0.07 -0.07 -0.06 0.15 9 1 0.05 -0.05 -0.04 -0.04 -0.01 -0.09 0.20 0.05 -0.18 10 1 -0.06 -0.10 0.29 0.11 0.02 -0.10 0.19 0.02 -0.01 11 1 -0.14 -0.01 -0.04 0.14 -0.29 0.35 -0.28 0.10 -0.15 12 6 0.07 0.06 0.01 -0.06 -0.01 -0.09 0.08 -0.05 -0.01 13 6 -0.01 0.00 0.00 -0.11 0.06 0.08 -0.06 0.03 0.04 14 8 -0.00 -0.02 -0.00 0.08 -0.02 -0.01 0.03 0.01 0.02 15 6 0.02 0.05 -0.04 -0.03 -0.07 -0.07 -0.02 -0.04 -0.07 16 8 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 17 6 -0.08 -0.03 0.06 0.09 0.14 0.06 -0.03 -0.01 0.06 18 1 -0.24 0.08 0.09 0.16 0.37 0.04 -0.22 0.02 0.10 19 8 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 20 1 0.30 0.01 0.11 -0.20 -0.10 -0.19 0.33 -0.30 0.03 21 1 0.16 0.03 -0.08 -0.03 0.02 -0.05 0.31 0.10 -0.14 22 1 0.13 -0.08 0.05 0.32 -0.09 0.23 -0.26 -0.02 -0.18 23 1 -0.36 -0.18 -0.11 -0.26 -0.08 -0.14 -0.07 0.08 -0.20 24 1 -0.14 -0.13 0.05 -0.05 -0.07 0.02 -0.19 -0.00 -0.06 25 1 0.04 -0.15 -0.04 0.11 -0.08 -0.04 0.18 0.00 -0.05 26 1 0.42 -0.02 -0.08 0.22 -0.01 -0.05 -0.09 -0.03 -0.09 37 38 39 A A A Frequencies -- 1113.7997 1136.6987 1179.8476 Red. masses -- 2.0156 2.2477 1.9185 Frc consts -- 1.4732 1.7111 1.5734 IR Inten -- 37.2200 1.3753 9.8163 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.13 0.09 0.05 0.00 -0.05 0.06 2 6 -0.02 0.03 -0.07 0.24 -0.06 -0.02 0.01 0.09 -0.11 3 6 -0.03 -0.01 0.06 -0.02 0.00 0.02 -0.02 -0.01 0.07 4 6 0.01 -0.01 0.04 -0.04 0.02 -0.06 -0.00 -0.00 -0.08 5 6 0.04 0.10 -0.05 0.06 -0.03 0.05 0.02 -0.05 0.12 6 6 -0.06 -0.10 0.09 -0.05 -0.01 -0.01 -0.04 0.02 -0.04 7 8 0.02 0.03 -0.07 0.00 -0.01 0.00 0.01 -0.00 0.01 8 1 0.16 0.19 -0.29 0.11 0.13 -0.17 -0.02 -0.05 0.06 9 1 -0.19 -0.03 0.37 -0.14 -0.03 0.05 0.08 0.03 -0.16 10 1 -0.08 0.10 -0.15 0.07 0.03 -0.09 -0.00 -0.04 0.03 11 1 0.25 0.13 -0.08 0.31 -0.05 0.06 0.01 -0.25 0.32 12 6 0.07 -0.09 -0.01 -0.04 -0.00 0.02 0.02 0.08 0.01 13 6 -0.05 0.03 0.03 -0.01 0.03 -0.01 0.04 -0.03 -0.03 14 8 0.03 0.02 0.02 0.01 -0.03 -0.01 -0.02 0.01 0.01 15 6 -0.02 -0.05 -0.05 0.01 0.04 -0.02 0.01 0.02 0.02 16 8 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 17 6 -0.02 0.01 0.02 -0.02 0.02 0.01 -0.05 -0.10 -0.00 18 1 0.04 0.20 -0.00 -0.35 -0.01 0.09 0.17 -0.13 -0.05 19 8 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 20 1 -0.08 -0.17 -0.11 0.12 0.06 0.14 -0.17 0.35 0.01 21 1 0.20 0.06 -0.06 -0.01 -0.02 -0.09 0.36 0.19 -0.27 22 1 -0.24 -0.02 -0.08 -0.12 -0.03 -0.07 -0.02 -0.01 0.08 23 1 -0.08 0.14 -0.21 0.14 -0.12 -0.02 -0.07 0.16 -0.23 24 1 -0.08 0.08 -0.11 -0.55 -0.19 0.04 -0.07 0.10 -0.12 25 1 0.30 0.10 -0.06 -0.05 -0.21 -0.05 0.25 0.11 -0.04 26 1 -0.25 -0.02 -0.08 0.23 -0.05 -0.13 -0.25 -0.03 -0.08 40 41 42 A A A Frequencies -- 1204.4481 1229.2655 1238.1970 Red. masses -- 1.3069 1.7000 1.8741 Frc consts -- 1.1170 1.5135 1.6929 IR Inten -- 30.3853 100.8076 78.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.01 0.02 0.03 -0.01 -0.03 0.03 2 6 -0.06 -0.01 0.04 0.02 -0.02 -0.04 0.03 0.08 -0.08 3 6 0.00 0.01 -0.04 0.02 0.02 0.03 0.04 -0.00 0.02 4 6 0.02 0.01 0.02 -0.03 0.00 0.02 -0.04 -0.02 0.01 5 6 -0.08 -0.06 -0.02 -0.03 -0.03 -0.03 -0.07 0.01 -0.07 6 6 0.02 0.03 0.03 0.01 0.02 0.02 0.04 0.02 0.02 7 8 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 8 1 0.21 0.25 -0.31 0.07 0.10 -0.13 0.05 0.06 -0.07 9 1 -0.25 -0.08 0.12 -0.12 -0.04 0.05 -0.11 -0.04 0.09 10 1 0.43 0.12 -0.15 0.18 0.04 -0.04 0.17 0.05 -0.04 11 1 0.32 -0.16 0.05 0.08 0.10 -0.17 -0.05 -0.15 0.09 12 6 -0.02 0.03 0.00 -0.00 0.04 0.01 0.02 -0.04 -0.00 13 6 0.01 0.02 -0.03 0.09 -0.09 -0.05 -0.06 0.09 0.02 14 8 -0.00 -0.01 -0.00 -0.02 0.08 0.04 0.02 -0.06 -0.03 15 6 0.00 0.01 0.02 -0.02 -0.11 -0.05 0.02 0.10 0.04 16 8 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 17 6 0.03 -0.00 0.01 -0.04 0.04 0.01 0.03 -0.10 0.00 18 1 -0.01 -0.18 0.03 0.18 -0.34 -0.03 -0.16 0.21 0.04 19 8 -0.00 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 20 1 0.18 0.24 0.19 0.10 -0.05 0.03 0.04 0.23 0.11 21 1 0.27 0.08 -0.11 -0.33 -0.16 0.17 -0.44 -0.13 0.23 22 1 -0.15 -0.01 -0.15 0.41 -0.05 0.26 0.49 0.02 0.34 23 1 -0.08 -0.01 0.03 0.01 0.29 -0.37 -0.03 -0.06 0.03 24 1 0.15 0.02 0.02 -0.11 -0.01 -0.02 -0.03 0.06 -0.07 25 1 -0.06 0.02 0.02 0.08 -0.03 -0.03 0.11 0.08 -0.01 26 1 0.02 0.02 0.05 0.02 -0.01 -0.05 -0.16 -0.02 -0.04 43 44 45 A A A Frequencies -- 1250.6522 1263.1690 1293.1663 Red. masses -- 1.7700 1.4671 1.8693 Frc consts -- 1.6311 1.3792 1.8417 IR Inten -- 16.4376 5.2346 45.4586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.00 2 6 0.03 -0.03 0.04 0.02 0.06 -0.02 0.02 -0.04 0.01 3 6 0.02 -0.00 -0.03 0.02 -0.03 -0.02 0.00 0.00 -0.01 4 6 -0.00 -0.03 -0.02 -0.01 0.02 -0.00 0.00 -0.01 0.00 5 6 -0.06 0.06 -0.05 -0.02 -0.09 0.03 -0.02 -0.00 -0.03 6 6 0.04 0.01 0.02 -0.02 0.03 0.00 0.00 0.01 0.01 7 8 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 1 0.01 -0.00 0.01 0.07 0.09 -0.12 0.02 0.03 -0.03 9 1 -0.11 -0.04 0.09 -0.03 -0.01 -0.05 -0.06 -0.02 0.01 10 1 0.07 0.03 -0.01 0.19 0.03 -0.03 0.09 0.02 -0.02 11 1 -0.21 -0.41 0.42 0.17 0.17 -0.23 0.01 -0.12 0.08 12 6 0.13 -0.05 0.06 0.02 0.10 -0.01 0.10 0.02 0.01 13 6 0.04 -0.02 -0.05 0.01 -0.04 0.02 -0.09 0.06 0.07 14 8 -0.02 0.05 0.04 0.00 0.02 0.01 0.01 -0.05 -0.04 15 6 -0.01 -0.07 -0.07 -0.00 -0.01 -0.05 0.02 0.08 0.11 16 8 0.01 0.01 0.01 0.01 -0.00 0.01 0.02 -0.02 -0.02 17 6 -0.08 0.04 -0.00 -0.07 -0.06 0.03 -0.13 0.03 -0.03 18 1 0.06 0.29 -0.05 0.23 0.54 -0.07 0.62 -0.46 -0.19 19 8 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.02 20 1 -0.37 0.40 -0.04 -0.01 -0.32 -0.18 -0.16 -0.32 -0.27 21 1 -0.05 0.03 0.02 -0.02 0.01 -0.00 -0.02 -0.01 0.02 22 1 -0.05 0.06 -0.05 0.03 0.01 0.01 -0.01 0.01 -0.02 23 1 0.15 -0.14 0.23 0.13 -0.30 0.42 0.12 0.08 -0.06 24 1 -0.05 -0.06 0.05 -0.00 0.02 -0.02 -0.08 -0.06 0.04 25 1 -0.06 -0.06 0.00 0.01 0.03 0.00 -0.02 -0.07 -0.01 26 1 0.10 0.01 0.01 -0.03 -0.00 -0.00 0.09 0.01 -0.01 46 47 48 A A A Frequencies -- 1302.0068 1332.3399 1361.9254 Red. masses -- 1.2879 1.3149 1.3830 Frc consts -- 1.2864 1.3752 1.5114 IR Inten -- 1.5922 28.4125 1.7307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.03 0.02 0.00 0.03 0.06 2 6 0.00 0.00 0.01 -0.05 -0.03 -0.01 -0.09 -0.01 -0.09 3 6 0.00 -0.01 0.02 0.00 0.00 -0.04 -0.04 -0.02 -0.03 4 6 0.02 -0.00 -0.02 -0.02 -0.00 0.04 0.01 -0.01 0.03 5 6 0.03 0.05 -0.05 -0.07 0.02 0.04 0.05 -0.00 -0.03 6 6 0.01 -0.02 -0.01 -0.02 -0.03 -0.01 0.03 0.01 -0.01 7 8 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 8 1 -0.04 -0.05 0.07 -0.03 -0.03 0.04 -0.03 -0.03 0.05 9 1 0.01 -0.00 0.03 0.35 0.11 -0.15 -0.30 -0.10 0.17 10 1 -0.15 -0.02 0.02 -0.11 -0.01 -0.03 -0.02 -0.00 0.02 11 1 0.03 -0.24 0.24 0.38 0.25 -0.23 -0.22 -0.13 0.11 12 6 -0.08 0.00 -0.05 0.02 -0.08 -0.05 -0.03 0.03 0.01 13 6 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.06 -0.03 0.05 -0.02 0.01 0.02 0.04 0.02 0.01 18 1 0.48 0.20 -0.08 0.19 0.02 -0.03 -0.15 -0.22 0.06 19 8 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 20 1 0.63 0.01 0.32 -0.00 0.42 0.13 0.10 -0.18 0.00 21 1 -0.13 -0.03 0.07 0.15 0.05 -0.05 0.18 0.07 -0.05 22 1 -0.16 0.01 -0.08 0.19 0.01 0.08 0.11 0.01 0.09 23 1 0.06 0.04 0.00 0.43 0.10 0.12 0.62 -0.04 0.34 24 1 -0.01 -0.00 0.01 -0.09 -0.02 0.02 -0.12 0.04 -0.03 25 1 0.01 0.00 -0.00 0.08 -0.05 -0.03 0.18 -0.04 -0.04 26 1 0.01 0.00 0.01 0.10 -0.01 -0.05 0.07 -0.04 -0.14 49 50 51 A A A Frequencies -- 1363.1074 1384.4786 1409.9805 Red. masses -- 1.3338 1.4157 1.3250 Frc consts -- 1.4602 1.5988 1.5519 IR Inten -- 5.9330 3.3546 7.6348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.02 2 6 -0.04 -0.06 0.07 -0.03 -0.02 0.02 0.04 -0.00 0.04 3 6 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.04 4 6 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.04 -0.01 0.03 5 6 0.03 -0.04 0.02 -0.06 0.06 -0.07 -0.02 -0.01 0.02 6 6 -0.00 0.03 0.01 -0.01 -0.04 0.00 0.06 -0.06 -0.07 7 8 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.07 -0.00 8 1 0.04 0.04 -0.06 -0.01 -0.01 0.01 -0.26 -0.31 0.45 9 1 -0.17 -0.05 0.05 0.36 0.11 -0.15 -0.41 -0.13 0.35 10 1 0.12 0.01 0.02 -0.09 -0.00 -0.03 -0.03 0.07 -0.23 11 1 -0.29 0.09 -0.09 0.53 -0.33 0.28 0.29 0.02 -0.04 12 6 0.01 0.01 -0.01 0.00 0.09 0.08 0.00 0.02 0.00 13 6 -0.00 0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 14 8 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 16 8 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 17 6 0.02 -0.10 -0.04 0.05 -0.05 -0.04 -0.01 -0.02 -0.01 18 1 0.01 0.45 -0.06 -0.25 0.11 0.03 0.04 0.12 -0.02 19 8 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 20 1 -0.08 0.07 -0.03 -0.03 -0.39 -0.12 -0.01 -0.02 -0.02 21 1 -0.02 -0.02 0.00 -0.02 -0.00 0.03 0.19 0.06 -0.09 22 1 -0.10 -0.02 -0.07 0.02 0.00 0.01 0.20 -0.00 0.10 23 1 0.33 0.55 -0.37 0.15 0.20 -0.11 -0.13 0.04 -0.10 24 1 -0.03 -0.05 0.07 -0.00 -0.00 0.02 0.05 -0.02 0.03 25 1 0.03 -0.06 -0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.01 26 1 0.13 0.01 0.01 0.05 -0.00 -0.01 0.02 0.01 0.06 52 53 54 A A A Frequencies -- 1427.3526 1440.3441 1450.9009 Red. masses -- 1.5559 1.2998 1.2338 Frc consts -- 1.8677 1.5888 1.5303 IR Inten -- 9.8471 23.8700 3.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 -0.02 -0.00 0.00 -0.13 -0.03 0.01 2 6 0.07 0.00 0.05 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 -0.07 0.02 -0.09 -0.02 0.00 -0.02 0.01 -0.00 0.02 4 6 -0.07 -0.05 0.09 -0.01 -0.01 0.02 0.01 0.01 -0.02 5 6 0.06 0.03 -0.04 0.06 0.01 -0.04 -0.02 -0.01 0.01 6 6 0.00 0.04 0.03 -0.11 -0.05 0.02 0.01 0.00 -0.00 7 8 -0.01 -0.04 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 8 1 0.15 0.18 -0.27 -0.10 -0.14 0.21 -0.00 0.00 -0.00 9 1 0.04 0.00 -0.11 0.33 0.17 -0.03 -0.03 -0.02 0.01 10 1 -0.19 -0.08 0.22 0.72 0.14 -0.35 -0.07 -0.01 0.02 11 1 -0.17 -0.06 0.07 -0.26 -0.04 0.03 0.05 0.02 -0.01 12 6 -0.02 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 13 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 8 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 -0.01 -0.00 0.00 -0.00 0.00 16 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 18 1 0.07 0.13 -0.03 0.01 -0.00 0.00 -0.01 -0.05 0.00 19 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.09 -0.09 0.02 0.06 -0.03 0.03 -0.03 0.02 -0.01 21 1 0.47 0.15 -0.20 0.08 0.02 -0.03 -0.11 -0.03 0.04 22 1 0.46 0.01 0.26 0.08 0.00 0.05 -0.11 -0.00 -0.05 23 1 -0.17 0.01 -0.09 -0.01 -0.02 0.01 -0.02 -0.04 0.02 24 1 0.12 -0.00 0.07 0.07 0.03 0.02 0.48 0.25 0.12 25 1 0.07 0.06 -0.06 0.07 0.02 -0.04 0.48 0.17 -0.25 26 1 0.09 0.00 0.11 0.07 -0.02 0.02 0.53 -0.13 0.06 55 56 57 A A A Frequencies -- 1522.0631 1530.5172 1534.6057 Red. masses -- 1.0424 1.0519 1.0827 Frc consts -- 1.4228 1.4518 1.5023 IR Inten -- 6.1579 5.0037 6.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.00 0.01 -0.05 -0.00 0.00 -0.00 2 6 -0.00 -0.02 -0.00 -0.01 0.01 -0.03 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.08 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.11 0.37 0.57 10 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.25 -0.47 0.48 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 14 8 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 8 -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 0.01 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 0.00 -0.00 -0.03 -0.04 0.01 0.00 0.00 -0.00 19 8 -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 0.01 0.00 0.00 21 1 0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.00 22 1 -0.00 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 0.00 -0.00 23 1 0.06 0.02 -0.01 0.06 -0.02 0.03 0.00 0.00 -0.00 24 1 -0.36 0.12 -0.39 -0.15 -0.50 0.35 -0.00 -0.01 0.01 25 1 -0.14 0.66 0.19 0.32 0.16 -0.16 0.00 -0.00 -0.00 26 1 0.34 -0.01 0.30 -0.17 0.23 0.60 -0.00 0.00 0.01 58 59 60 A A A Frequencies -- 1703.8694 1862.2735 1932.0527 Red. masses -- 7.0201 12.8223 12.7193 Frc consts -- 12.0079 26.2000 27.9737 IR Inten -- 0.8367 506.9002 94.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.08 0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 3 6 -0.50 -0.07 -0.09 0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 6 0.50 0.10 -0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.00 5 6 -0.08 -0.02 0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.01 6 6 -0.00 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 9 1 0.04 0.01 -0.00 -0.02 -0.03 -0.05 0.02 0.03 0.03 10 1 0.02 0.01 -0.01 -0.08 0.04 -0.03 0.06 -0.03 0.01 11 1 0.10 0.00 -0.03 -0.03 0.03 -0.02 0.04 -0.04 0.04 12 6 0.02 -0.01 0.00 -0.03 -0.03 -0.03 0.01 0.03 0.03 13 6 0.01 0.01 0.00 0.38 0.30 0.31 -0.43 -0.28 -0.30 14 8 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 15 6 -0.00 0.00 -0.01 0.54 -0.19 -0.00 0.57 -0.15 0.03 16 8 0.00 -0.00 0.00 -0.37 0.10 -0.02 -0.35 0.09 -0.02 17 6 -0.02 -0.01 -0.00 -0.05 0.02 0.01 -0.04 0.03 0.01 18 1 0.02 0.07 -0.01 0.06 -0.04 -0.01 0.08 -0.06 0.01 19 8 -0.00 -0.00 -0.00 -0.28 -0.18 -0.20 0.27 0.17 0.18 20 1 -0.05 0.07 -0.01 0.03 0.01 0.02 -0.02 -0.03 -0.02 21 1 -0.16 -0.16 0.40 0.01 0.01 -0.00 -0.01 -0.01 0.01 22 1 0.15 -0.09 0.42 0.01 -0.00 0.00 0.01 -0.00 0.01 23 1 -0.08 -0.04 -0.03 -0.03 -0.04 0.02 -0.03 -0.05 0.04 24 1 -0.02 -0.00 -0.00 -0.01 -0.06 0.04 -0.01 -0.04 0.02 25 1 0.02 -0.00 0.01 0.01 -0.03 -0.00 0.01 -0.02 -0.00 26 1 -0.04 -0.00 -0.00 -0.05 0.01 0.02 -0.04 0.01 0.01 61 62 63 A A A Frequencies -- 2954.6477 2988.1534 3006.9456 Red. masses -- 1.0818 1.0829 1.0736 Frc consts -- 5.5642 5.6969 5.7191 IR Inten -- 37.5609 16.7672 64.4780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.01 -0.00 0.03 -0.06 -0.05 -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 -0.06 -0.06 0.00 0.01 0.01 -0.00 -0.01 -0.00 6 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.04 -0.05 0.04 7 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 9 1 0.03 -0.06 0.03 -0.01 0.02 -0.01 -0.44 0.79 -0.37 10 1 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.14 -0.10 11 1 0.04 0.70 0.70 -0.01 -0.07 -0.07 0.00 0.05 0.05 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 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 8 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 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.06 0.00 0.00 0.00 19 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 21 1 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 22 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 23 1 -0.03 0.07 0.07 -0.35 0.67 0.64 0.00 -0.01 -0.01 24 1 0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 0.00 -0.01 -0.04 0.01 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 3061.2550 3077.3588 3091.1717 Red. masses -- 1.0374 1.0842 1.0849 Frc consts -- 5.7282 6.0494 6.1080 IR Inten -- 22.3499 4.4896 9.7864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.00 0.01 0.01 12 6 0.00 0.00 -0.00 0.03 0.02 -0.06 0.02 0.01 -0.03 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 8 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 8 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 0.01 0.00 0.04 -0.02 -0.00 -0.07 18 1 -0.01 -0.00 -0.04 -0.10 -0.02 -0.44 0.20 0.03 0.86 19 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.01 -0.39 -0.28 0.75 -0.20 -0.14 0.38 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 22 1 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 23 1 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.03 24 1 0.18 -0.29 -0.30 -0.01 0.01 0.01 0.01 -0.02 -0.02 25 1 0.23 -0.09 0.48 -0.00 0.00 -0.01 -0.00 0.00 -0.00 26 1 0.13 0.66 -0.20 -0.00 -0.02 0.01 0.01 0.03 -0.01 67 68 69 A A A Frequencies -- 3126.5694 3145.8975 3160.2604 Red. masses -- 1.1018 1.1020 1.0922 Frc consts -- 6.3459 6.4256 6.4269 IR Inten -- 21.2866 15.1126 4.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.05 0.01 -0.05 -0.08 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.11 -0.06 10 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.11 0.76 0.62 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.03 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 -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 8 -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 1 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.00 19 8 -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 0.00 -0.01 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.03 22 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 23 1 -0.01 0.01 0.01 -0.02 0.04 0.04 0.00 -0.00 -0.00 24 1 -0.09 0.13 0.16 -0.36 0.54 0.56 0.00 -0.00 -0.00 25 1 -0.30 0.10 -0.62 0.20 -0.09 0.40 -0.00 0.00 -0.00 26 1 0.13 0.63 -0.18 0.04 0.18 -0.07 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3172.5303 3193.1603 3735.0569 Red. masses -- 1.0850 1.0990 1.0663 Frc consts -- 6.4343 6.6021 8.7643 IR Inten -- 2.7629 19.7515 12.4617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.03 -0.02 0.05 0.04 0.02 -0.05 0.00 -0.00 0.00 4 6 -0.03 0.01 -0.05 -0.04 0.01 -0.05 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 -0.04 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.80 0.60 9 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 10 1 0.01 0.03 0.03 0.00 0.01 0.01 0.00 0.02 0.01 11 1 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 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 8 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 19 8 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 -0.00 -0.00 21 1 0.36 -0.11 0.60 0.36 -0.10 0.59 0.00 -0.00 0.00 22 1 0.37 0.23 -0.55 -0.38 -0.23 0.56 -0.00 -0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 25 1 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 26 1 0.00 0.01 -0.00 -0.00 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 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 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 196.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1638.367027 3039.822802 3925.576857 X 0.999682 0.025193 0.000986 Y -0.025181 0.999627 -0.010602 Z -0.001253 0.010574 0.999943 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05287 0.02849 0.02206 Rotational constants (GHZ): 1.10155 0.59370 0.45974 Zero-point vibrational energy 553994.6 (Joules/Mol) 132.40789 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.56 108.97 168.40 201.90 235.09 (Kelvin) 279.10 312.04 352.55 421.58 472.18 503.53 519.35 555.14 577.55 678.42 721.69 798.35 842.68 897.60 929.21 970.14 1042.84 1076.15 1136.15 1165.03 1266.26 1320.64 1332.29 1374.11 1410.16 1462.30 1487.13 1517.31 1519.69 1561.24 1581.91 1602.51 1635.46 1697.54 1732.93 1768.64 1781.49 1799.41 1817.42 1860.58 1873.30 1916.94 1959.51 1961.21 1991.96 2028.65 2053.64 2072.33 2087.52 2189.91 2202.07 2207.96 2451.49 2679.40 2779.79 4251.08 4299.29 4326.32 4404.46 4427.63 4447.51 4498.44 4526.24 4546.91 4564.56 4594.25 5373.91 Zero-point correction= 0.211005 (Hartree/Particle) Thermal correction to Energy= 0.223468 Thermal correction to Enthalpy= 0.224412 Thermal correction to Gibbs Free Energy= 0.172088 Sum of electronic and zero-point Energies= -688.959428 Sum of electronic and thermal Energies= -688.946966 Sum of electronic and thermal Enthalpies= -688.946022 Sum of electronic and thermal Free Energies= -688.998346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.228 48.155 110.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.348 Vibrational 138.451 42.194 37.052 Vibration 1 0.594 1.983 5.555 Vibration 2 0.599 1.965 3.998 Vibration 3 0.608 1.935 3.149 Vibration 4 0.615 1.913 2.799 Vibration 5 0.623 1.887 2.510 Vibration 6 0.635 1.848 2.189 Vibration 7 0.646 1.815 1.985 Vibration 8 0.660 1.771 1.766 Vibration 9 0.688 1.687 1.456 Vibration 10 0.711 1.619 1.269 Vibration 11 0.727 1.575 1.166 Vibration 12 0.735 1.553 1.118 Vibration 13 0.755 1.500 1.016 Vibration 14 0.767 1.467 0.957 Vibration 15 0.828 1.313 0.733 Vibration 16 0.857 1.246 0.654 Vibration 17 0.910 1.129 0.534 Vibration 18 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.699916D-79 -79.154954 -182.261018 Total V=0 0.795625D+18 17.900709 41.217905 Vib (Bot) 0.409766D-93 -93.387464 -215.032582 Vib (Bot) 1 0.600884D+01 0.778791 1.793232 Vib (Bot) 2 0.272082D+01 0.434700 1.000934 Vib (Bot) 3 0.174714D+01 0.242329 0.557983 Vib (Bot) 4 0.144888D+01 0.161033 0.370793 Vib (Bot) 5 0.123596D+01 0.092004 0.211848 Vib (Bot) 6 0.103024D+01 0.012940 0.029796 Vib (Bot) 7 0.913238D+00 -0.039416 -0.090759 Vib (Bot) 8 0.798363D+00 -0.097799 -0.225192 Vib (Bot) 9 0.651559D+00 -0.186046 -0.428388 Vib (Bot) 10 0.569969D+00 -0.244149 -0.562173 Vib (Bot) 11 0.527192D+00 -0.278032 -0.640191 Vib (Bot) 12 0.507445D+00 -0.294611 -0.678367 Vib (Bot) 13 0.466680D+00 -0.330980 -0.762110 Vib (Bot) 14 0.443560D+00 -0.353048 -0.812922 Vib (Bot) 15 0.357262D+00 -0.447013 -1.029285 Vib (Bot) 16 0.327194D+00 -0.485194 -1.117201 Vib (Bot) 17 0.281496D+00 -0.550528 -1.267638 Vib (Bot) 18 0.258689D+00 -0.587222 -1.352129 Vib (V=0) 0.465800D+04 3.668199 8.446340 Vib (V=0) 1 0.652961D+01 0.814887 1.876347 Vib (V=0) 2 0.326638D+01 0.514067 1.183683 Vib (V=0) 3 0.231728D+01 0.364979 0.840395 Vib (V=0) 4 0.203273D+01 0.308080 0.709380 Vib (V=0) 5 0.183327D+01 0.263225 0.606099 Vib (V=0) 6 0.164517D+01 0.216209 0.497841 Vib (V=0) 7 0.154115D+01 0.187846 0.432532 Vib (V=0) 8 0.144201D+01 0.158968 0.366038 Vib (V=0) 9 0.132130D+01 0.121000 0.278614 Vib (V=0) 10 0.125820D+01 0.099749 0.229681 Vib (V=0) 11 0.122659D+01 0.088699 0.204237 Vib (V=0) 12 0.121239D+01 0.083643 0.192594 Vib (V=0) 13 0.118395D+01 0.073334 0.168858 Vib (V=0) 14 0.116839D+01 0.067588 0.155627 Vib (V=0) 15 0.111452D+01 0.047088 0.108425 Vib (V=0) 16 0.109754D+01 0.040421 0.093073 Vib (V=0) 17 0.107379D+01 0.030921 0.071198 Vib (V=0) 18 0.106296D+01 0.026515 0.061054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107915D+09 8.033082 18.496856 Rotational 0.158280D+07 6.199427 14.274708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006621 0.000000957 0.000010414 2 6 0.000020325 0.000017412 -0.000007929 3 6 -0.000011240 -0.000001473 -0.000015043 4 6 -0.000007281 -0.000004348 0.000015616 5 6 0.000020597 0.000024574 0.000005423 6 6 -0.000007672 0.000008628 -0.000006833 7 8 0.000016646 -0.000004581 0.000016983 8 1 -0.000007880 0.000007462 -0.000015697 9 1 0.000002029 -0.000001951 0.000007067 10 1 -0.000002847 -0.000003936 -0.000005284 11 1 -0.000001906 -0.000002256 -0.000006577 12 6 -0.000022877 -0.000003633 0.000027197 13 6 0.000008462 -0.000015782 -0.000017258 14 8 0.000002817 0.000016853 0.000002429 15 6 -0.000005251 -0.000029337 0.000009491 16 8 -0.000001811 0.000002629 0.000005394 17 6 -0.000016902 -0.000007563 -0.000015154 18 1 0.000006589 0.000004394 0.000000048 19 8 -0.000002636 -0.000000587 0.000001745 20 1 0.000003029 0.000006550 -0.000005790 21 1 0.000005085 -0.000004334 -0.000005576 22 1 0.000005976 -0.000005672 0.000001777 23 1 -0.000005138 -0.000006126 0.000004556 24 1 -0.000002098 0.000000467 -0.000001381 25 1 -0.000003454 0.000001247 -0.000001762 26 1 0.000000815 0.000000409 -0.000003856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029337 RMS 0.000010231 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020163 RMS 0.000004555 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 --- 0.00120 0.00262 0.00352 0.00443 0.00565 Eigenvalues --- 0.00637 0.01185 0.01472 0.01707 0.02023 Eigenvalues --- 0.03216 0.03360 0.03527 0.03740 0.04135 Eigenvalues --- 0.04318 0.04518 0.04646 0.04719 0.04766 Eigenvalues --- 0.04840 0.05063 0.05202 0.05438 0.05881 Eigenvalues --- 0.06498 0.07167 0.09404 0.10137 0.10911 Eigenvalues --- 0.11022 0.12076 0.12541 0.12954 0.13567 Eigenvalues --- 0.14641 0.15562 0.15713 0.16450 0.17405 Eigenvalues --- 0.17678 0.19629 0.20075 0.21200 0.22807 Eigenvalues --- 0.23176 0.24197 0.25291 0.25839 0.27838 Eigenvalues --- 0.28149 0.29194 0.29947 0.30538 0.31396 Eigenvalues --- 0.31845 0.31917 0.32490 0.33632 0.33905 Eigenvalues --- 0.33945 0.34317 0.34718 0.35135 0.35766 Eigenvalues --- 0.35850 0.36229 0.38635 0.50220 0.57237 Eigenvalues --- 0.92772 0.94199 Angle between quadratic step and forces= 63.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055349 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 -0.00000 0.00000 -0.00005 -0.00005 2.89717 R2 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R3 2.06838 0.00000 0.00000 0.00002 0.00002 2.06840 R4 2.07074 0.00000 0.00000 0.00001 0.00001 2.07075 R5 2.86161 -0.00001 0.00000 -0.00005 -0.00005 2.86156 R6 2.97336 0.00002 0.00000 0.00010 0.00010 2.97346 R7 2.08230 -0.00000 0.00000 -0.00000 -0.00000 2.08229 R8 2.52779 0.00001 0.00000 0.00003 0.00003 2.52782 R9 2.05607 0.00000 0.00000 0.00000 0.00000 2.05607 R10 2.85471 -0.00001 0.00000 -0.00003 -0.00003 2.85468 R11 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R12 2.90179 -0.00000 0.00000 -0.00004 -0.00004 2.90175 R13 2.08826 -0.00000 0.00000 0.00001 0.00001 2.08827 R14 2.93729 0.00001 0.00000 0.00013 0.00013 2.93742 R15 2.68929 -0.00000 0.00000 -0.00003 -0.00003 2.68926 R16 2.08167 0.00000 0.00000 0.00002 0.00002 2.08169 R17 2.06099 0.00000 0.00000 0.00001 0.00001 2.06100 R18 1.83304 0.00001 0.00000 0.00004 0.00004 1.83307 R19 2.88836 0.00001 0.00000 0.00006 0.00006 2.88842 R20 2.92256 0.00001 0.00000 0.00007 0.00007 2.92263 R21 2.07171 -0.00001 0.00000 -0.00003 -0.00003 2.07168 R22 2.62320 -0.00001 0.00000 -0.00005 -0.00005 2.62314 R23 2.26430 0.00000 0.00000 0.00000 0.00000 2.26430 R24 2.61914 -0.00001 0.00000 -0.00003 -0.00003 2.61910 R25 2.26495 -0.00001 0.00000 -0.00000 -0.00000 2.26494 R26 2.87896 0.00001 0.00000 0.00001 0.00001 2.87897 R27 2.06885 -0.00001 0.00000 -0.00002 -0.00002 2.06883 A1 1.95359 0.00000 0.00000 0.00003 0.00003 1.95362 A2 1.94549 -0.00000 0.00000 -0.00003 -0.00003 1.94546 A3 1.91130 0.00000 0.00000 0.00004 0.00004 1.91134 A4 1.87482 -0.00000 0.00000 -0.00000 -0.00000 1.87482 A5 1.88931 -0.00000 0.00000 0.00000 0.00000 1.88931 A6 1.88718 -0.00000 0.00000 -0.00004 -0.00004 1.88714 A7 1.97991 -0.00000 0.00000 0.00010 0.00010 1.98001 A8 1.99365 0.00001 0.00000 0.00002 0.00002 1.99367 A9 1.87111 -0.00000 0.00000 0.00003 0.00003 1.87114 A10 1.92574 -0.00000 0.00000 -0.00008 -0.00008 1.92566 A11 1.86946 0.00000 0.00000 0.00005 0.00005 1.86951 A12 1.81073 -0.00000 0.00000 -0.00014 -0.00014 1.81059 A13 2.08472 0.00000 0.00000 -0.00009 -0.00009 2.08462 A14 2.07312 0.00000 0.00000 0.00011 0.00011 2.07323 A15 2.12514 -0.00001 0.00000 -0.00002 -0.00002 2.12512 A16 2.06344 0.00000 0.00000 -0.00008 -0.00008 2.06336 A17 2.12909 -0.00001 0.00000 -0.00001 -0.00001 2.12908 A18 2.09025 0.00001 0.00000 0.00009 0.00009 2.09033 A19 1.99821 0.00000 0.00000 0.00008 0.00008 1.99830 A20 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A21 1.88607 -0.00000 0.00000 -0.00009 -0.00009 1.88598 A22 1.85767 0.00000 0.00000 0.00009 0.00009 1.85775 A23 1.98579 -0.00000 0.00000 -0.00004 -0.00004 1.98575 A24 1.83747 -0.00000 0.00000 -0.00005 -0.00005 1.83742 A25 1.95557 0.00000 0.00000 0.00006 0.00006 1.95563 A26 1.89784 0.00001 0.00000 0.00008 0.00008 1.89791 A27 1.93067 -0.00000 0.00000 -0.00006 -0.00006 1.93060 A28 1.94273 -0.00000 0.00000 -0.00003 -0.00003 1.94270 A29 1.84849 0.00000 0.00000 -0.00007 -0.00007 1.84842 A30 1.88732 0.00000 0.00000 0.00001 0.00001 1.88733 A31 1.88187 -0.00001 0.00000 -0.00006 -0.00006 1.88181 A32 1.96310 0.00000 0.00000 -0.00011 -0.00011 1.96299 A33 1.97955 0.00000 0.00000 -0.00007 -0.00007 1.97948 A34 1.89333 -0.00000 0.00000 0.00006 0.00006 1.89339 A35 1.80946 -0.00001 0.00000 -0.00004 -0.00004 1.80942 A36 1.86204 0.00000 0.00000 0.00014 0.00014 1.86218 A37 1.95285 -0.00000 0.00000 0.00003 0.00004 1.95288 A38 1.91601 0.00000 0.00000 0.00003 0.00003 1.91603 A39 2.26201 -0.00000 0.00000 -0.00004 -0.00004 2.26197 A40 2.10496 -0.00000 0.00000 0.00001 0.00001 2.10497 A41 1.94362 0.00001 0.00000 0.00003 0.00002 1.94364 A42 2.11367 0.00000 0.00000 0.00003 0.00003 2.11370 A43 1.91938 0.00000 0.00000 -0.00001 -0.00001 1.91937 A44 2.25014 -0.00000 0.00000 -0.00002 -0.00002 2.25012 A45 1.97502 -0.00000 0.00000 -0.00013 -0.00013 1.97489 A46 1.96677 0.00001 0.00000 0.00002 0.00002 1.96679 A47 1.87995 -0.00000 0.00000 -0.00003 -0.00003 1.87993 A48 1.81230 -0.00000 0.00000 0.00000 0.00000 1.81230 A49 1.96300 0.00000 0.00000 0.00005 0.00005 1.96305 A50 1.86484 0.00000 0.00000 0.00010 0.00010 1.86494 D1 1.03992 0.00000 0.00000 0.00025 0.00025 1.04017 D2 -1.18757 -0.00000 0.00000 0.00026 0.00026 -1.18731 D3 3.10000 0.00000 0.00000 0.00040 0.00040 3.10040 D4 3.14025 0.00000 0.00000 0.00025 0.00025 3.14050 D5 0.91276 -0.00000 0.00000 0.00026 0.00026 0.91302 D6 -1.08285 0.00000 0.00000 0.00040 0.00040 -1.08245 D7 -1.05542 -0.00000 0.00000 0.00021 0.00021 -1.05521 D8 3.00028 -0.00000 0.00000 0.00021 0.00021 3.00049 D9 1.00466 0.00000 0.00000 0.00035 0.00035 1.00502 D10 -3.07660 -0.00001 0.00000 -0.00045 -0.00045 -3.07705 D11 0.08670 -0.00001 0.00000 -0.00062 -0.00062 0.08607 D12 -0.81428 -0.00000 0.00000 -0.00040 -0.00040 -0.81468 D13 2.34902 -0.00000 0.00000 -0.00058 -0.00058 2.34844 D14 1.14554 -0.00001 0.00000 -0.00058 -0.00058 1.14496 D15 -1.97434 -0.00000 0.00000 -0.00076 -0.00076 -1.97510 D16 2.89199 0.00000 0.00000 0.00053 0.00053 2.89252 D17 0.84233 0.00000 0.00000 0.00060 0.00060 0.84293 D18 -1.21018 -0.00000 0.00000 0.00049 0.00049 -1.20969 D19 0.63705 0.00000 0.00000 0.00044 0.00044 0.63750 D20 -1.41261 0.00000 0.00000 0.00051 0.00051 -1.41209 D21 2.81807 -0.00000 0.00000 0.00040 0.00040 2.81847 D22 -1.36029 0.00000 0.00000 0.00049 0.00049 -1.35980 D23 2.87324 0.00000 0.00000 0.00056 0.00056 2.87380 D24 0.82073 -0.00000 0.00000 0.00045 0.00045 0.82117 D25 0.04603 -0.00000 0.00000 0.00000 0.00000 0.04603 D26 -3.12621 -0.00000 0.00000 -0.00017 -0.00017 -3.12638 D27 -3.11794 -0.00000 0.00000 0.00019 0.00019 -3.11775 D28 -0.00699 -0.00000 0.00000 0.00001 0.00001 -0.00698 D29 3.06699 0.00000 0.00000 0.00023 0.00023 3.06722 D30 -1.14738 0.00001 0.00000 0.00039 0.00039 -1.14700 D31 0.83435 0.00000 0.00000 0.00029 0.00029 0.83464 D32 -0.04466 -0.00000 0.00000 0.00040 0.00040 -0.04426 D33 2.02415 0.00000 0.00000 0.00056 0.00056 2.02471 D34 -2.27730 0.00000 0.00000 0.00046 0.00046 -2.27684 D35 3.07185 0.00000 0.00000 -0.00001 -0.00001 3.07185 D36 0.91702 0.00000 0.00000 -0.00007 -0.00007 0.91695 D37 -1.15309 0.00000 0.00000 -0.00009 -0.00009 -1.15318 D38 0.98517 -0.00000 0.00000 -0.00012 -0.00012 0.98505 D39 -1.16967 -0.00000 0.00000 -0.00018 -0.00018 -1.16985 D40 3.04341 -0.00000 0.00000 -0.00020 -0.00020 3.04320 D41 -1.03036 0.00000 0.00000 -0.00009 -0.00009 -1.03045 D42 3.09799 0.00000 0.00000 -0.00015 -0.00015 3.09784 D43 1.02789 -0.00000 0.00000 -0.00018 -0.00018 1.02771 D44 1.12582 -0.00000 0.00000 -0.00037 -0.00037 1.12545 D45 -0.92075 0.00000 0.00000 -0.00019 -0.00019 -0.92094 D46 -3.10189 0.00000 0.00000 -0.00022 -0.00022 -3.10211 D47 -1.11391 -0.00001 0.00000 -0.00038 -0.00038 -1.11429 D48 3.12270 -0.00000 0.00000 -0.00019 -0.00019 3.12251 D49 0.94157 0.00000 0.00000 -0.00023 -0.00023 0.94133 D50 -3.14129 -0.00000 0.00000 -0.00043 -0.00043 3.14146 D51 1.09532 0.00000 0.00000 -0.00025 -0.00025 1.09508 D52 -1.08581 0.00000 0.00000 -0.00029 -0.00029 -1.08610 D53 -1.22969 0.00001 0.00000 0.00232 0.00232 -1.22737 D54 0.89969 0.00001 0.00000 0.00244 0.00244 0.90213 D55 2.94693 0.00001 0.00000 0.00240 0.00240 2.94933 D56 -2.31765 0.00000 0.00000 0.00038 0.00038 -2.31727 D57 0.84609 0.00000 0.00000 0.00031 0.00031 0.84640 D58 -0.17242 -0.00000 0.00000 0.00020 0.00020 -0.17222 D59 2.99132 -0.00000 0.00000 0.00014 0.00014 2.99145 D60 1.89164 -0.00000 0.00000 0.00028 0.00028 1.89192 D61 -1.22781 -0.00000 0.00000 0.00022 0.00022 -1.22759 D62 0.19472 -0.00000 0.00000 -0.00017 -0.00017 0.19454 D63 2.33288 0.00000 0.00000 -0.00022 -0.00022 2.33266 D64 -1.94066 0.00000 0.00000 -0.00008 -0.00008 -1.94074 D65 -1.93962 -0.00000 0.00000 0.00003 0.00003 -1.93959 D66 0.19854 0.00000 0.00000 -0.00001 -0.00001 0.19853 D67 2.20819 0.00000 0.00000 0.00013 0.00013 2.20831 D68 2.34346 -0.00000 0.00000 -0.00012 -0.00012 2.34334 D69 -1.80156 0.00000 0.00000 -0.00017 -0.00017 -1.80173 D70 0.20809 0.00000 0.00000 -0.00003 -0.00003 0.20806 D71 0.06972 -0.00000 0.00000 -0.00032 -0.00032 0.06940 D72 -3.09169 -0.00000 0.00000 -0.00027 -0.00027 -3.09196 D73 -3.07185 -0.00000 0.00000 0.00021 0.00021 -3.07163 D74 0.06858 0.00000 0.00000 0.00032 0.00032 0.06890 D75 1.97137 -0.00001 0.00000 -0.00033 -0.00033 1.97104 D76 -0.17224 -0.00000 0.00000 -0.00018 -0.00018 -0.17242 D77 -2.25042 -0.00000 0.00000 -0.00028 -0.00028 -2.25070 D78 -1.17151 -0.00000 0.00000 -0.00021 -0.00021 -1.17172 D79 2.96807 0.00000 0.00000 -0.00006 -0.00006 2.96801 D80 0.88989 0.00000 0.00000 -0.00017 -0.00017 0.88973 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003902 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-6.344405D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5735 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1019 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3377 -DE/DX = 0.0 ! ! R9 R(3,22) 1.088 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5106 -DE/DX = 0.0 ! ! R11 R(4,21) 1.0881 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5355 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1051 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5544 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4231 -DE/DX = 0.0 ! ! R16 R(6,9) 1.1016 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0906 -DE/DX = 0.0 ! ! R18 R(7,8) 0.97 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5285 -DE/DX = 0.0 ! ! R20 R(12,17) 1.5466 -DE/DX = 0.0 ! ! R21 R(12,20) 1.0963 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3881 -DE/DX = 0.0 ! ! R23 R(13,19) 1.1982 -DE/DX = 0.0 ! ! R24 R(14,15) 1.386 -DE/DX = 0.0 ! ! R25 R(15,16) 1.1986 -DE/DX = 0.0 ! ! R26 R(15,17) 1.5235 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,24) 111.9344 -DE/DX = 0.0 ! ! A2 A(2,1,25) 111.4665 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.5116 -DE/DX = 0.0 ! ! A4 A(24,1,25) 107.4192 -DE/DX = 0.0 ! ! A5 A(24,1,26) 108.2496 -DE/DX = 0.0 ! ! A6 A(25,1,26) 108.1252 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4461 -DE/DX = 0.0 ! ! A8 A(1,2,17) 114.2291 -DE/DX = 0.0 ! ! A9 A(1,2,23) 107.2082 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.3322 -DE/DX = 0.0 ! ! A11 A(3,2,23) 107.115 -DE/DX = 0.0 ! ! A12 A(17,2,23) 103.7392 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.4402 -DE/DX = 0.0 ! ! A14 A(2,3,22) 118.7874 -DE/DX = 0.0 ! ! A15 A(4,3,22) 121.7605 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.222 -DE/DX = 0.0 ! ! A17 A(3,4,21) 121.9873 -DE/DX = 0.0 ! ! A18 A(5,4,21) 119.7673 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.4939 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.2582 -DE/DX = 0.0 ! ! A21 A(4,5,12) 108.0586 -DE/DX = 0.0 ! ! A22 A(6,5,11) 106.4415 -DE/DX = 0.0 ! ! A23 A(6,5,12) 113.7753 -DE/DX = 0.0 ! ! A24 A(11,5,12) 105.2762 -DE/DX = 0.0 ! ! A25 A(5,6,7) 112.0493 -DE/DX = 0.0 ! ! A26 A(5,6,9) 108.7425 -DE/DX = 0.0 ! ! A27 A(5,6,10) 110.6155 -DE/DX = 0.0 ! ! A28 A(7,6,9) 111.3086 -DE/DX = 0.0 ! ! A29 A(7,6,10) 105.9069 -DE/DX = 0.0 ! ! A30 A(9,6,10) 108.1362 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.8197 -DE/DX = 0.0 ! ! A32 A(5,12,13) 112.4711 -DE/DX = 0.0 ! ! A33 A(5,12,17) 113.4157 -DE/DX = 0.0 ! ! A34 A(5,12,20) 108.4833 -DE/DX = 0.0 ! ! A35 A(13,12,17) 103.672 -DE/DX = 0.0 ! ! A36 A(13,12,20) 106.695 -DE/DX = 0.0 ! ! A37 A(17,12,20) 111.8919 -DE/DX = 0.0 ! ! A38 A(12,13,14) 109.7807 -DE/DX = 0.0 ! ! A39 A(12,13,19) 129.6014 -DE/DX = 0.0 ! ! A40 A(14,13,19) 120.6061 -DE/DX = 0.0 ! ! A41 A(13,14,15) 111.3624 -DE/DX = 0.0 ! ! A42 A(14,15,16) 121.1061 -DE/DX = 0.0 ! ! A43 A(14,15,17) 109.9717 -DE/DX = 0.0 ! ! A44 A(16,15,17) 128.9222 -DE/DX = 0.0 ! ! A45 A(2,17,12) 113.1527 -DE/DX = 0.0 ! ! A46 A(2,17,15) 112.6887 -DE/DX = 0.0 ! ! A47 A(2,17,18) 107.7119 -DE/DX = 0.0 ! ! A48 A(12,17,15) 103.8371 -DE/DX = 0.0 ! ! A49 A(12,17,18) 112.4744 -DE/DX = 0.0 ! ! A50 A(15,17,18) 106.8533 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 59.5974 -DE/DX = 0.0 ! ! D2 D(24,1,2,17) -68.0278 -DE/DX = 0.0 ! ! D3 D(24,1,2,23) 177.6399 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 179.9374 -DE/DX = 0.0 ! ! D5 D(25,1,2,17) 52.3122 -DE/DX = 0.0 ! ! D6 D(25,1,2,23) -62.0201 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -60.4593 -DE/DX = 0.0 ! ! D8 D(26,1,2,17) 171.9155 -DE/DX = 0.0 ! ! D9 D(26,1,2,23) 57.5831 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.3019 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) 4.9316 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) -46.6777 -DE/DX = 0.0 ! ! D13 D(17,2,3,22) 134.5557 -DE/DX = 0.0 ! ! D14 D(23,2,3,4) 65.6016 -DE/DX = 0.0 ! ! D15 D(23,2,3,22) -113.1649 -DE/DX = 0.0 ! ! D16 D(1,2,17,12) 165.7291 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 48.2963 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -69.3103 -DE/DX = 0.0 ! ! D19 D(3,2,17,12) 36.5259 -DE/DX = 0.0 ! ! D20 D(3,2,17,15) -80.9069 -DE/DX = 0.0 ! ! D21 D(3,2,17,18) 161.4865 -DE/DX = 0.0 ! ! D22 D(23,2,17,12) -77.9108 -DE/DX = 0.0 ! ! D23 D(23,2,17,15) 164.6564 -DE/DX = 0.0 ! ! D24 D(23,2,17,18) 47.0498 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 2.6375 -DE/DX = 0.0 ! ! D26 D(2,3,4,21) -179.1284 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) -178.6339 -DE/DX = 0.0 ! ! D28 D(22,3,4,21) -0.3998 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 175.7388 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -65.7181 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) 47.8215 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) -2.5357 -DE/DX = 0.0 ! ! D33 D(21,4,5,11) 116.0074 -DE/DX = 0.0 ! ! D34 D(21,4,5,12) -130.453 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 176.0038 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 52.5373 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -66.0723 -DE/DX = 0.0 ! ! D38 D(11,5,6,7) 56.4389 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) -67.0276 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) 174.3628 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) -59.0403 -DE/DX = 0.0 ! ! D42 D(12,5,6,9) 177.4932 -DE/DX = 0.0 ! ! D43 D(12,5,6,10) 58.8836 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) 64.4836 -DE/DX = 0.0 ! ! D45 D(4,5,12,17) -52.7658 -DE/DX = 0.0 ! ! D46 D(4,5,12,20) -177.738 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) -63.844 -DE/DX = 0.0 ! ! D48 D(6,5,12,17) 178.9066 -DE/DX = 0.0 ! ! D49 D(6,5,12,20) 53.9344 -DE/DX = 0.0 ! ! D50 D(11,5,12,13) 179.9927 -DE/DX = 0.0 ! ! D51 D(11,5,12,17) 62.7432 -DE/DX = 0.0 ! ! D52 D(11,5,12,20) -62.229 -DE/DX = 0.0 ! ! D53 D(5,6,7,8) -70.3232 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) 51.6885 -DE/DX = 0.0 ! ! D55 D(10,6,7,8) 168.9842 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -132.7698 -DE/DX = 0.0 ! ! D57 D(5,12,13,19) 48.4953 -DE/DX = 0.0 ! ! D58 D(17,12,13,14) -9.8675 -DE/DX = 0.0 ! ! D59 D(17,12,13,19) 171.3977 -DE/DX = 0.0 ! ! D60 D(20,12,13,14) 108.3991 -DE/DX = 0.0 ! ! D61 D(20,12,13,19) -70.3358 -DE/DX = 0.0 ! ! D62 D(5,12,17,2) 11.1465 -DE/DX = 0.0 ! ! D63 D(5,12,17,15) 133.6518 -DE/DX = 0.0 ! ! D64 D(5,12,17,18) -111.196 -DE/DX = 0.0 ! ! D65 D(13,12,17,2) -111.1304 -DE/DX = 0.0 ! ! D66 D(13,12,17,15) 11.3749 -DE/DX = 0.0 ! ! D67 D(13,12,17,18) 126.5271 -DE/DX = 0.0 ! ! D68 D(20,12,17,2) 134.2634 -DE/DX = 0.0 ! ! D69 D(20,12,17,15) -103.2313 -DE/DX = 0.0 ! ! D70 D(20,12,17,18) 11.9209 -DE/DX = 0.0 ! ! D71 D(12,13,14,15) 3.9762 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) -177.1563 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -175.9917 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 3.9476 -DE/DX = 0.0 ! ! D75 D(14,15,17,2) 112.9324 -DE/DX = 0.0 ! ! D76 D(14,15,17,12) -9.879 -DE/DX = 0.0 ! ! D77 D(14,15,17,18) -128.9556 -DE/DX = 0.0 ! ! D78 D(16,15,17,2) -67.1344 -DE/DX = 0.0 ! ! D79 D(16,15,17,12) 170.0542 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 50.9776 -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 0.225643D+01 0.573527D+01 0.191308D+02 x -0.237684D+00 -0.604133D+00 -0.201517D+01 y 0.224354D+01 0.570251D+01 0.190215D+02 z 0.388870D-01 0.988408D-01 0.329697D+00 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 0.104757D+03 0.155234D+02 0.172722D+02 aniso 0.439856D+02 0.651799D+01 0.725224D+01 xx 0.899386D+02 0.133275D+02 0.148289D+02 yx 0.170913D+01 0.253267D+00 0.281798D+00 yy 0.917604D+02 0.135975D+02 0.151292D+02 zx 0.776344D+01 0.115042D+01 0.128002D+01 zy -0.772984D+00 -0.114544D+00 -0.127448D+00 zz 0.132573D+03 0.196453D+02 0.218584D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 0.30518229 -2.88066589 0.04993018 6 3.02191142 -3.74217574 -0.20700836 6 3.53494280 -6.21410127 -0.33395698 6 1.34797224 -8.04890834 -0.32919891 6 2.10842882 -10.82770247 -0.67613606 8 -0.00216884 -12.48330172 -0.48468092 1 -0.54153099 -12.50448768 1.26707803 1 3.57097902 -11.30102435 0.72752349 1 2.89881292 -11.13477574 -2.55461248 1 0.39357617 -7.92444032 1.52402875 6 -0.63273585 -7.11014280 -2.28449593 6 0.37847206 -7.15589497 -4.98967096 8 -0.16993403 -4.88401465 -6.18087516 6 -1.30982902 -3.19490912 -4.53544768 8 -2.04550143 -1.17693120 -5.25415602 6 -1.42468839 -4.32473599 -1.88994037 1 -3.38192931 -4.14291874 -1.24474255 8 1.45730181 -8.80852451 -6.09961619 1 -2.26087949 -8.39030325 -2.23629204 1 5.45945134 -6.92038445 -0.49228862 1 4.51064752 -2.32454359 -0.24435771 1 -0.37384029 -3.53996984 1.90470815 1 0.70824392 0.82065026 -1.75871166 1 -1.98388782 0.55441494 0.18714170 1 1.05351384 0.83443722 1.57536789 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.225643D+01 0.573527D+01 0.191308D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.225643D+01 0.573527D+01 0.191308D+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 0.104757D+03 0.155234D+02 0.172722D+02 aniso 0.439856D+02 0.651799D+01 0.725224D+01 xx 0.923800D+02 0.136893D+02 0.152314D+02 yx -0.118682D+02 -0.175869D+01 -0.195680D+01 yy 0.130553D+03 0.193459D+02 0.215252D+02 zx 0.189006D+01 0.280079D+00 0.311629D+00 zy 0.108099D+01 0.160187D+00 0.178232D+00 zz 0.913396D+02 0.135351D+02 0.150599D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C10H12O4\BESSELMAN\22-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H12O4 D-A product\\0,1\C,0.,0.,0.\C,0.,0.,1.533141108\C,1.389 3332922,0.,2.1355197448\C,1.5302519592,-0.0756541148,3.4635731553\C,0. 2853472672,-0.2196297331,4.3071027126\C,0.5513125606,-0.4021208224,5.8 084019559\O,-0.6542609675,-0.4410351363,6.5636003498\H,-1.0353660075,0 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IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 1 hours 6 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 33.7 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:35:06 2020.