Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/546964/Gau-9417.inp" -scrdir="/scratch/webmo-13362/546964/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9418. 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 20-Nov-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C11H15O2N 4-morpholinoanisole ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 C 12 B13 11 A12 6 D11 0 H 14 B14 12 A13 11 D12 0 H 14 B15 12 A14 11 D13 0 O 14 B16 12 A15 11 D14 0 C 17 B17 14 A16 12 D15 0 C 11 B18 6 A17 5 D16 0 H 19 B19 11 A18 6 D17 0 H 19 B20 11 A19 6 D18 0 H 18 B21 19 A20 11 D19 0 H 18 B22 19 A21 11 D20 0 H 12 B23 11 A22 6 D21 0 H 5 B24 4 A23 3 D22 0 H 4 B25 3 A24 8 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.41579 B2 1.37029 B3 1.39472 B4 1.4013 B5 1.40015 B6 1.41088 B7 1.38526 B8 1.08585 B9 1.08625 B10 1.4208 B11 1.47111 B12 1.09243 B13 1.53121 B14 1.09739 B15 1.09798 B16 1.53385 B17 1.53363 B18 1.46099 B19 1.09464 B20 1.10919 B21 1.09736 B22 1.09774 B23 1.10839 B24 1.0846 B25 1.0844 B26 1.09193 B27 1.09885 B28 1.09887 A1 117.85768 A2 125.16268 A3 120.11301 A4 121.55016 A5 117.37981 A6 121.45327 A7 120.94661 A8 119.2497 A9 123.38553 A10 115.60912 A11 108.8379 A12 111.12962 A13 109.27915 A14 108.79275 A15 110.78908 A16 110.09441 A17 117.04732 A18 108.28233 A19 111.68812 A20 109.13688 A21 108.59534 A22 110.34569 A23 118.1542 A24 121.06765 A25 106.0596 A26 111.69758 A27 111.69284 D1 -0.29864 D2 179.62342 D3 1.08297 D4 -0.31864 D5 -0.73711 D6 179.70135 D7 177.72621 D8 177.81725 D9 121.17086 D10 41.7667 D11 163.3366 D12 178.14758 D13 -64.87208 D14 55.78396 D15 -53.06383 D16 -14.43937 D17 -43.92127 D18 73.86584 D19 -178.37915 D20 64.92554 D21 -75.11148 D22 -178.48653 D23 179.96278 D24 179.90315 D25 -61.23377 D26 61.03506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4158 estimate D2E/DX2 ! ! R2 R(1,27) 1.0919 estimate D2E/DX2 ! ! R3 R(1,28) 1.0988 estimate D2E/DX2 ! ! R4 R(1,29) 1.0989 estimate D2E/DX2 ! ! R5 R(2,3) 1.3703 estimate D2E/DX2 ! ! R6 R(3,4) 1.3947 estimate D2E/DX2 ! ! R7 R(3,8) 1.4037 estimate D2E/DX2 ! ! R8 R(4,5) 1.4013 estimate D2E/DX2 ! ! R9 R(4,26) 1.0844 estimate D2E/DX2 ! ! R10 R(5,6) 1.4002 estimate D2E/DX2 ! ! R11 R(5,25) 1.0846 estimate D2E/DX2 ! ! R12 R(6,7) 1.4109 estimate D2E/DX2 ! ! R13 R(6,11) 1.4208 estimate D2E/DX2 ! ! R14 R(7,8) 1.3853 estimate D2E/DX2 ! ! R15 R(7,10) 1.0863 estimate D2E/DX2 ! ! R16 R(8,9) 1.0858 estimate D2E/DX2 ! ! R17 R(11,12) 1.4711 estimate D2E/DX2 ! ! R18 R(11,19) 1.461 estimate D2E/DX2 ! ! R19 R(12,13) 1.0924 estimate D2E/DX2 ! ! R20 R(12,14) 1.5312 estimate D2E/DX2 ! ! R21 R(12,24) 1.1084 estimate D2E/DX2 ! ! R22 R(14,15) 1.0974 estimate D2E/DX2 ! ! R23 R(14,16) 1.098 estimate D2E/DX2 ! ! R24 R(14,17) 1.5338 estimate D2E/DX2 ! ! R25 R(17,18) 1.5336 estimate D2E/DX2 ! ! R26 R(18,19) 1.5337 estimate D2E/DX2 ! ! R27 R(18,22) 1.0974 estimate D2E/DX2 ! ! R28 R(18,23) 1.0977 estimate D2E/DX2 ! ! R29 R(19,20) 1.0946 estimate D2E/DX2 ! ! R30 R(19,21) 1.1092 estimate D2E/DX2 ! ! A1 A(2,1,27) 106.0596 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.6976 estimate D2E/DX2 ! ! A3 A(2,1,29) 111.6928 estimate D2E/DX2 ! ! A4 A(27,1,28) 109.1922 estimate D2E/DX2 ! ! A5 A(27,1,29) 109.1985 estimate D2E/DX2 ! ! A6 A(28,1,29) 108.9218 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.8577 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.1627 estimate D2E/DX2 ! ! A9 A(2,3,8) 115.8364 estimate D2E/DX2 ! ! A10 A(4,3,8) 118.9998 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.113 estimate D2E/DX2 ! ! A12 A(3,4,26) 121.0677 estimate D2E/DX2 ! ! A13 A(5,4,26) 118.8152 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.5502 estimate D2E/DX2 ! ! A15 A(4,5,25) 118.1542 estimate D2E/DX2 ! ! A16 A(6,5,25) 120.2942 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.3798 estimate D2E/DX2 ! ! A18 A(5,6,11) 123.3855 estimate D2E/DX2 ! ! A19 A(7,6,11) 119.2089 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4533 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.2497 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.2794 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.4907 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.5497 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.9466 estimate D2E/DX2 ! ! A26 A(6,11,12) 115.6091 estimate D2E/DX2 ! ! A27 A(6,11,19) 117.0473 estimate D2E/DX2 ! ! A28 A(12,11,19) 112.1712 estimate D2E/DX2 ! ! A29 A(11,12,13) 108.8379 estimate D2E/DX2 ! ! A30 A(11,12,14) 111.1296 estimate D2E/DX2 ! ! A31 A(11,12,24) 110.3457 estimate D2E/DX2 ! ! A32 A(13,12,14) 110.2298 estimate D2E/DX2 ! ! A33 A(13,12,24) 106.7933 estimate D2E/DX2 ! ! A34 A(14,12,24) 109.4088 estimate D2E/DX2 ! ! A35 A(12,14,15) 109.2792 estimate D2E/DX2 ! ! A36 A(12,14,16) 108.7927 estimate D2E/DX2 ! ! A37 A(12,14,17) 110.7891 estimate D2E/DX2 ! ! A38 A(15,14,16) 107.4005 estimate D2E/DX2 ! ! A39 A(15,14,17) 110.805 estimate D2E/DX2 ! ! A40 A(16,14,17) 109.6903 estimate D2E/DX2 ! ! A41 A(14,17,18) 110.0944 estimate D2E/DX2 ! ! A42 A(17,18,19) 111.2935 estimate D2E/DX2 ! ! A43 A(17,18,22) 110.7657 estimate D2E/DX2 ! ! A44 A(17,18,23) 109.6204 estimate D2E/DX2 ! ! A45 A(19,18,22) 109.1369 estimate D2E/DX2 ! ! A46 A(19,18,23) 108.5953 estimate D2E/DX2 ! ! A47 A(22,18,23) 107.321 estimate D2E/DX2 ! ! A48 A(11,19,18) 110.7411 estimate D2E/DX2 ! ! A49 A(11,19,20) 108.2823 estimate D2E/DX2 ! ! A50 A(11,19,21) 111.6881 estimate D2E/DX2 ! ! A51 A(18,19,20) 109.7726 estimate D2E/DX2 ! ! A52 A(18,19,21) 109.0975 estimate D2E/DX2 ! ! A53 A(20,19,21) 107.181 estimate D2E/DX2 ! ! D1 D(27,1,2,3) 179.9031 estimate D2E/DX2 ! ! D2 D(28,1,2,3) -61.2338 estimate D2E/DX2 ! ! D3 D(29,1,2,3) 61.0351 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.2986 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.9022 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.6234 estimate D2E/DX2 ! ! D7 D(2,3,4,26) 0.3708 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.7846 estimate D2E/DX2 ! ! D9 D(8,3,4,26) 179.9628 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.3763 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.6764 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.2531 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -178.9531 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 1.083 estimate D2E/DX2 ! ! D15 D(3,4,5,25) -178.4865 estimate D2E/DX2 ! ! D16 D(26,4,5,6) -179.6476 estimate D2E/DX2 ! ! D17 D(26,4,5,25) 0.7829 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.3186 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 177.8173 estimate D2E/DX2 ! ! D20 D(25,5,6,7) 179.2418 estimate D2E/DX2 ! ! D21 D(25,5,6,11) -2.6223 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.7371 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 177.7262 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -178.9539 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.4906 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 121.1709 estimate D2E/DX2 ! ! D27 D(5,6,11,19) -14.4394 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -60.7256 estimate D2E/DX2 ! ! D29 D(7,6,11,19) 163.6642 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 1.0329 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.7014 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -177.43 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 1.2385 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 41.7667 estimate D2E/DX2 ! ! D35 D(6,11,12,14) 163.3366 estimate D2E/DX2 ! ! D36 D(6,11,12,24) -75.1115 estimate D2E/DX2 ! ! D37 D(19,11,12,13) 179.4852 estimate D2E/DX2 ! ! D38 D(19,11,12,14) -58.9448 estimate D2E/DX2 ! ! D39 D(19,11,12,24) 62.6071 estimate D2E/DX2 ! ! D40 D(6,11,19,18) -164.3238 estimate D2E/DX2 ! ! D41 D(6,11,19,20) -43.9213 estimate D2E/DX2 ! ! D42 D(6,11,19,21) 73.8658 estimate D2E/DX2 ! ! D43 D(12,11,19,18) 58.6123 estimate D2E/DX2 ! ! D44 D(12,11,19,20) 179.0148 estimate D2E/DX2 ! ! D45 D(12,11,19,21) -63.1981 estimate D2E/DX2 ! ! D46 D(11,12,14,15) 178.1476 estimate D2E/DX2 ! ! D47 D(11,12,14,16) -64.8721 estimate D2E/DX2 ! ! D48 D(11,12,14,17) 55.784 estimate D2E/DX2 ! ! D49 D(13,12,14,15) -61.0992 estimate D2E/DX2 ! ! D50 D(13,12,14,16) 55.8812 estimate D2E/DX2 ! ! D51 D(13,12,14,17) 176.5372 estimate D2E/DX2 ! ! D52 D(24,12,14,15) 56.0499 estimate D2E/DX2 ! ! D53 D(24,12,14,16) 173.0302 estimate D2E/DX2 ! ! D54 D(24,12,14,17) -66.3137 estimate D2E/DX2 ! ! D55 D(12,14,17,18) -53.0638 estimate D2E/DX2 ! ! D56 D(15,14,17,18) -174.5337 estimate D2E/DX2 ! ! D57 D(16,14,17,18) 67.058 estimate D2E/DX2 ! ! D58 D(14,17,18,19) 53.234 estimate D2E/DX2 ! ! D59 D(14,17,18,22) 174.84 estimate D2E/DX2 ! ! D60 D(14,17,18,23) -66.9172 estimate D2E/DX2 ! ! D61 D(17,18,19,11) -55.8297 estimate D2E/DX2 ! ! D62 D(17,18,19,20) -175.3404 estimate D2E/DX2 ! ! D63 D(17,18,19,21) 67.4888 estimate D2E/DX2 ! ! D64 D(22,18,19,11) -178.3792 estimate D2E/DX2 ! ! D65 D(22,18,19,20) 62.1101 estimate D2E/DX2 ! ! D66 D(22,18,19,21) -55.0606 estimate D2E/DX2 ! ! D67 D(23,18,19,11) 64.9255 estimate D2E/DX2 ! ! D68 D(23,18,19,20) -54.5852 estimate D2E/DX2 ! ! D69 D(23,18,19,21) -171.7559 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= 162 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.415795 3 6 0 1.211492 0.000000 2.056102 4 6 0 2.454411 -0.005943 1.423369 5 6 0 3.630877 0.002667 2.184607 6 6 0 3.597858 -0.005255 3.584349 7 6 0 2.330089 -0.015343 4.203424 8 6 0 1.161985 -0.002157 3.458899 9 1 0 0.190536 -0.014923 3.943868 10 1 0 2.268922 -0.059266 5.287065 11 7 0 4.764999 -0.042194 4.393726 12 6 0 4.927177 1.083014 5.327416 13 1 0 3.958958 1.307545 5.780772 14 6 0 5.956788 0.755850 6.412524 15 1 0 6.078070 1.625391 7.070897 16 1 0 5.573484 -0.069867 7.026391 17 8 0 7.298562 0.354964 5.786724 18 6 0 7.089001 -0.772008 4.767884 19 6 0 6.019648 -0.396852 3.734520 20 1 0 5.830829 -1.247225 3.071611 21 1 0 6.399840 0.432371 3.103537 22 1 0 8.026418 -1.005003 4.247143 23 1 0 6.768557 -1.684134 5.287871 24 1 0 5.244188 1.994099 4.781568 25 1 0 4.579853 0.022951 1.659830 26 1 0 2.531735 -0.005105 0.341725 27 1 0 -1.049319 -0.001774 -0.302069 28 1 0 0.491339 0.894991 -0.406252 29 1 0 0.494467 -0.893330 -0.406176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415795 0.000000 3 C 2.386476 1.370294 0.000000 4 C 2.837279 2.454430 1.394716 0.000000 5 C 4.237426 3.711381 2.422797 1.401295 0.000000 6 C 5.078599 4.200861 2.833780 2.444852 1.400154 7 C 4.806071 3.633239 2.421257 2.782849 2.401665 8 C 3.648862 2.350423 1.403672 2.411174 2.778358 9 H 3.948496 2.535287 2.146214 3.387938 3.864098 10 H 5.753658 4.487567 3.400117 3.868514 3.388806 11 N 6.481653 5.619170 4.253666 3.763396 2.483637 12 C 7.336985 6.383633 5.067616 4.747839 3.567183 13 H 7.127436 6.036228 4.809512 4.793315 3.839629 14 C 8.784936 7.811654 6.485951 6.143178 4.883895 15 H 9.464799 8.459611 7.174513 6.905557 5.700686 16 H 8.968767 7.908691 6.613292 6.412999 5.217457 17 O 9.321008 8.514695 7.148144 6.529542 5.152793 18 C 8.578033 7.879494 6.518808 5.766459 4.385437 19 C 7.095089 6.462982 5.108125 4.266748 2.875425 20 H 6.707379 6.188365 4.891329 3.956978 2.681193 21 H 7.125787 6.632750 5.310651 4.310625 2.948938 22 H 9.136282 8.570295 7.228686 6.326063 4.958854 23 H 8.752786 7.977634 6.645420 6.030137 4.724466 24 H 7.371657 6.542657 5.259965 4.802137 3.648669 25 H 4.871408 4.586407 3.391667 2.138749 1.084599 26 H 2.554698 2.750151 2.163828 1.084405 2.145783 27 H 1.091933 2.012990 3.266840 3.905545 5.299793 28 H 1.098847 2.088607 2.717134 2.830698 4.167192 29 H 1.098870 2.088567 2.715691 2.824195 4.165578 6 7 8 9 10 6 C 0.000000 7 C 1.410884 0.000000 8 C 2.439104 1.385265 0.000000 9 H 3.426250 2.155239 1.085850 0.000000 10 H 2.160609 1.086255 2.137935 2.475042 0.000000 11 N 1.420801 2.442483 3.722529 4.596610 2.651179 12 C 2.447387 3.035558 4.341155 5.055238 2.893571 13 H 2.584204 2.625123 3.863867 4.395923 2.228932 14 C 3.760639 4.315994 5.682307 6.319653 3.940993 15 H 4.578916 4.996176 6.313742 6.865274 4.530975 16 H 3.969248 4.300201 5.673880 6.203313 3.734367 17 O 4.321507 5.227781 6.572966 7.352344 5.071343 18 C 3.765202 4.851639 6.118466 6.988633 4.900072 19 C 2.457838 3.738752 4.881459 5.845360 4.073365 20 H 2.606060 3.879912 4.847504 5.838861 4.359664 21 H 2.876421 4.239466 5.267848 6.281853 4.698296 22 H 4.588130 5.781825 6.981939 7.904004 5.926603 23 H 3.971644 4.864246 6.132523 6.918307 4.784027 24 H 2.853270 3.586653 4.732745 5.502482 3.650211 25 H 2.160759 3.395993 3.862525 4.948167 4.301627 26 H 3.413389 3.866973 3.404849 4.296130 4.952615 27 H 6.058095 5.632055 4.362883 4.423279 6.500189 28 H 5.136711 5.045673 4.024181 4.454433 6.040221 29 H 5.132641 5.038728 4.022260 4.448242 6.021408 11 12 13 14 15 11 N 0.000000 12 C 1.471112 0.000000 13 H 2.096519 1.092426 0.000000 14 C 2.476445 1.531207 2.166749 0.000000 15 H 3.416466 2.158345 2.501217 1.097390 0.000000 16 H 2.754149 2.152525 2.460798 1.097981 1.769318 17 O 2.918410 2.522794 3.472809 1.533849 2.180066 18 C 2.464469 2.903044 3.891998 2.514179 3.474676 19 C 1.460985 2.433272 3.367278 2.916227 3.901832 20 H 2.082326 3.366788 4.167770 3.897420 4.930248 21 H 2.136002 2.745490 3.727120 3.354152 4.155332 22 H 3.403725 3.890000 4.923833 3.474601 4.323034 23 H 2.740385 3.324057 4.133635 2.806660 3.822160 24 H 2.127565 1.108387 1.766800 2.168197 2.464210 25 H 2.740932 3.833478 4.360946 5.002119 5.838845 26 H 4.626830 5.637310 5.774361 7.011750 7.779252 27 H 7.473849 8.281689 7.987372 9.733719 10.383061 28 H 6.494788 7.251687 7.104495 8.739920 9.362308 29 H 6.480813 7.511920 7.424613 8.891087 9.665775 16 17 18 19 20 16 H 0.000000 17 O 2.166367 0.000000 18 C 2.809029 1.533629 0.000000 19 C 3.338023 2.532270 1.533655 0.000000 20 H 4.134330 3.477512 2.164756 1.094639 0.000000 21 H 4.040284 2.830758 2.166916 1.109188 1.773651 22 H 3.823033 2.179356 1.097365 2.158647 2.502231 23 H 2.656409 2.165105 1.097745 2.151943 2.445819 24 H 3.067185 2.813815 3.324887 2.722920 3.711372 25 H 5.458561 4.953066 4.072810 2.559997 2.274074 26 H 7.344467 7.245709 6.399039 4.881604 4.458605 27 H 9.877879 10.338655 9.619248 8.149873 7.763330 28 H 9.055569 9.218615 8.548667 7.026881 6.722706 29 H 9.039777 9.284717 8.382929 6.922390 6.379421 21 22 23 24 25 21 H 0.000000 22 H 2.453495 0.000000 23 H 3.063799 1.768205 0.000000 24 H 2.567161 4.125655 4.013657 0.000000 25 H 2.358870 4.430541 4.568068 3.751268 0.000000 26 H 4.772968 6.814956 6.725635 5.573726 2.435770 27 H 8.202231 10.201510 9.756893 8.332773 5.961311 28 H 6.887889 9.057675 8.858803 7.121172 4.663163 29 H 6.996356 8.854160 8.509510 7.603275 4.668868 26 27 28 29 26 H 0.000000 27 H 3.638465 0.000000 28 H 2.352203 1.785684 0.000000 29 H 2.344944 1.785773 1.788324 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.992717 -0.654962 0.243874 2 8 0 4.167041 0.442086 -0.101410 3 6 0 2.809930 0.253635 -0.080408 4 6 0 2.169868 -0.940690 0.249960 5 6 0 0.770461 -1.013203 0.244602 6 6 0 -0.018848 0.087821 -0.109190 7 6 0 0.649748 1.281063 -0.455231 8 6 0 2.032086 1.367977 -0.431830 9 1 0 2.538354 2.289099 -0.704401 10 1 0 0.068522 2.142859 -0.770563 11 7 0 -1.437643 0.044974 -0.171321 12 6 0 -2.141415 0.995587 0.703443 13 1 0 -1.625147 1.957616 0.666555 14 6 0 -3.602231 1.161889 0.275713 15 1 0 -4.105971 1.849847 0.966528 16 1 0 -3.628769 1.620224 -0.721678 17 8 0 -4.316925 -0.194815 0.240207 18 6 0 -3.524977 -1.185131 -0.622411 19 6 0 -2.063244 -1.275285 -0.167100 20 1 0 -1.502492 -1.923164 -0.848308 21 1 0 -2.024284 -1.744132 0.837371 22 1 0 -3.976730 -2.184367 -0.581707 23 1 0 -3.545688 -0.859542 -1.670555 24 1 0 -2.102809 0.651603 1.756395 25 1 0 0.305471 -1.950342 0.530803 26 1 0 2.737867 -1.822273 0.525862 27 1 0 6.020936 -0.296569 0.162397 28 1 0 4.808757 -0.993848 1.272844 29 1 0 4.849993 -1.502194 -0.441212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3407385 0.2918590 0.2687641 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 878.6113956365 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.07D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.350200128 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0100 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17226 -19.14621 -14.33880 -10.23855 -10.23814 Alpha occ. eigenvalues -- -10.23572 -10.23547 -10.21661 -10.21611 -10.21502 Alpha occ. eigenvalues -- -10.18506 -10.18448 -10.18438 -10.18203 -1.05749 Alpha occ. eigenvalues -- -0.97856 -0.92950 -0.83881 -0.76929 -0.75318 Alpha occ. eigenvalues -- -0.74264 -0.70732 -0.66967 -0.64612 -0.60543 Alpha occ. eigenvalues -- -0.59110 -0.55989 -0.53524 -0.51041 -0.48402 Alpha occ. eigenvalues -- -0.46625 -0.46396 -0.46158 -0.44657 -0.44408 Alpha occ. eigenvalues -- -0.42878 -0.42157 -0.41858 -0.40764 -0.39326 Alpha occ. eigenvalues -- -0.37859 -0.37088 -0.36610 -0.35914 -0.34948 Alpha occ. eigenvalues -- -0.32250 -0.31783 -0.30218 -0.25948 -0.24657 Alpha occ. eigenvalues -- -0.24250 -0.18757 Alpha virt. eigenvalues -- 0.00157 0.02142 0.07877 0.09185 0.10035 Alpha virt. eigenvalues -- 0.11113 0.11559 0.12621 0.13578 0.14253 Alpha virt. eigenvalues -- 0.15151 0.15266 0.15906 0.16518 0.16807 Alpha virt. eigenvalues -- 0.16996 0.17568 0.18258 0.19315 0.19928 Alpha virt. eigenvalues -- 0.21673 0.22677 0.23698 0.24875 0.25377 Alpha virt. eigenvalues -- 0.27235 0.27793 0.33307 0.34963 0.35097 Alpha virt. eigenvalues -- 0.38429 0.48051 0.49630 0.50613 0.52727 Alpha virt. eigenvalues -- 0.53074 0.53822 0.54113 0.54890 0.55177 Alpha virt. eigenvalues -- 0.55842 0.56404 0.57498 0.58060 0.59526 Alpha virt. eigenvalues -- 0.59735 0.61112 0.61774 0.62401 0.63294 Alpha virt. eigenvalues -- 0.64953 0.66596 0.68079 0.68178 0.72335 Alpha virt. eigenvalues -- 0.74284 0.74664 0.76160 0.77579 0.78964 Alpha virt. eigenvalues -- 0.82465 0.83960 0.84044 0.84692 0.84882 Alpha virt. eigenvalues -- 0.85821 0.85844 0.87311 0.87514 0.87819 Alpha virt. eigenvalues -- 0.89336 0.91789 0.92148 0.92786 0.93825 Alpha virt. eigenvalues -- 0.94428 0.96054 0.97071 0.99648 0.99902 Alpha virt. eigenvalues -- 1.01044 1.03666 1.05012 1.06075 1.08652 Alpha virt. eigenvalues -- 1.13070 1.15455 1.16338 1.17488 1.19177 Alpha virt. eigenvalues -- 1.20368 1.23791 1.26285 1.29391 1.31033 Alpha virt. eigenvalues -- 1.35926 1.37701 1.37872 1.39825 1.41007 Alpha virt. eigenvalues -- 1.42191 1.46345 1.46749 1.47293 1.51112 Alpha virt. eigenvalues -- 1.51943 1.53109 1.54907 1.60652 1.68073 Alpha virt. eigenvalues -- 1.68391 1.69711 1.71875 1.76619 1.78261 Alpha virt. eigenvalues -- 1.78500 1.81377 1.83129 1.84466 1.85135 Alpha virt. eigenvalues -- 1.89106 1.89571 1.92539 1.95141 1.95767 Alpha virt. eigenvalues -- 1.96896 1.98720 1.98820 2.00303 2.01916 Alpha virt. eigenvalues -- 2.04712 2.05336 2.06692 2.08838 2.09928 Alpha virt. eigenvalues -- 2.10453 2.10930 2.12269 2.14978 2.16850 Alpha virt. eigenvalues -- 2.19157 2.24019 2.25107 2.25457 2.29494 Alpha virt. eigenvalues -- 2.29761 2.32158 2.35097 2.35652 2.37528 Alpha virt. eigenvalues -- 2.40379 2.42776 2.45757 2.49468 2.51609 Alpha virt. eigenvalues -- 2.54153 2.57539 2.60526 2.62173 2.64139 Alpha virt. eigenvalues -- 2.67361 2.69731 2.71455 2.73220 2.76086 Alpha virt. eigenvalues -- 2.78386 2.79928 2.86791 2.88260 2.98958 Alpha virt. eigenvalues -- 3.01665 3.05034 3.21868 3.43737 3.82896 Alpha virt. eigenvalues -- 4.05990 4.10585 4.11503 4.12799 4.21506 Alpha virt. eigenvalues -- 4.23873 4.30667 4.32691 4.37561 4.44910 Alpha virt. eigenvalues -- 4.50497 4.53000 4.79277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890606 0.252481 -0.044104 -0.006768 0.000403 -0.000011 2 O 0.252481 8.204530 0.276375 -0.061625 0.003971 0.000171 3 C -0.044104 0.276375 4.514695 0.478193 -0.004169 -0.033872 4 C -0.006768 -0.061625 0.478193 5.126361 0.457469 -0.010460 5 C 0.000403 0.003971 -0.004169 0.457469 5.049259 0.531655 6 C -0.000011 0.000171 -0.033872 -0.010460 0.531655 4.553836 7 C -0.000121 0.003156 -0.019685 -0.041856 -0.057274 0.526124 8 C 0.004124 -0.053204 0.536586 -0.065271 -0.039295 -0.020023 9 H -0.000225 0.000097 -0.036729 0.007759 0.000088 0.004064 10 H 0.000003 -0.000056 0.004532 0.000078 0.007153 -0.042549 11 N -0.000000 0.000000 0.000263 0.006231 -0.071854 0.296872 12 C -0.000000 0.000000 0.000004 -0.000038 0.001706 -0.036952 13 H 0.000000 -0.000000 -0.000006 0.000003 -0.000283 -0.006130 14 C -0.000000 0.000000 -0.000000 0.000003 -0.000123 0.003280 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000004 -0.000048 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000275 17 O -0.000000 0.000000 -0.000000 0.000000 -0.000006 -0.000012 18 C 0.000000 -0.000000 0.000000 -0.000003 0.000578 0.003289 19 C 0.000000 -0.000000 -0.000000 0.000124 -0.009349 -0.041918 20 H 0.000000 0.000000 -0.000015 0.000084 0.004566 -0.003955 21 H 0.000000 0.000000 -0.000002 -0.000177 0.002032 -0.002504 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000008 -0.000088 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000100 24 H 0.000000 0.000000 -0.000008 -0.000095 0.001940 0.001289 25 H -0.000009 -0.000048 0.003150 -0.041855 0.351928 -0.040960 26 H 0.005981 -0.007721 -0.045537 0.350080 -0.035391 0.002926 27 H 0.386326 -0.033849 0.003231 0.000207 0.000003 -0.000000 28 H 0.361825 -0.036254 -0.004127 0.004984 -0.000211 0.000003 29 H 0.361281 -0.036171 -0.004523 0.005148 -0.000163 -0.000008 7 8 9 10 11 12 1 C -0.000121 0.004124 -0.000225 0.000003 -0.000000 -0.000000 2 O 0.003156 -0.053204 0.000097 -0.000056 0.000000 0.000000 3 C -0.019685 0.536586 -0.036729 0.004532 0.000263 0.000004 4 C -0.041856 -0.065271 0.007759 0.000078 0.006231 -0.000038 5 C -0.057274 -0.039295 0.000088 0.007153 -0.071854 0.001706 6 C 0.526124 -0.020023 0.004064 -0.042549 0.296872 -0.036952 7 C 4.981484 0.528088 -0.040241 0.346420 -0.064830 -0.011199 8 C 0.528088 4.975516 0.343143 -0.040314 0.004824 0.000019 9 H -0.040241 0.343143 0.592553 -0.006915 -0.000096 0.000000 10 H 0.346420 -0.040314 -0.006915 0.605123 -0.004567 -0.000231 11 N -0.064830 0.004824 -0.000096 -0.004567 7.011574 0.305062 12 C -0.011199 0.000019 0.000000 -0.000231 0.305062 5.020366 13 H 0.005851 -0.000134 0.000014 0.002569 -0.040461 0.356144 14 C 0.000195 -0.000003 -0.000000 -0.000388 -0.045851 0.340948 15 H -0.000007 0.000000 0.000000 0.000018 0.003902 -0.034461 16 H 0.000008 0.000000 -0.000000 0.000167 0.000341 -0.050060 17 O -0.000001 0.000000 0.000000 -0.000000 -0.007248 -0.032760 18 C -0.000176 0.000002 -0.000000 -0.000012 -0.046800 -0.013144 19 C 0.005000 -0.000124 0.000002 -0.000101 0.308361 -0.045677 20 H 0.000133 -0.000031 0.000000 -0.000008 -0.040499 0.006556 21 H -0.000079 0.000011 -0.000000 0.000025 -0.052363 -0.007995 22 H 0.000003 0.000000 0.000000 0.000000 0.003981 -0.000243 23 H -0.000017 -0.000000 -0.000000 0.000010 -0.000129 -0.000165 24 H 0.001106 0.000021 -0.000001 0.000384 -0.056011 0.344710 25 H 0.005538 0.000620 0.000015 -0.000188 -0.011980 0.000028 26 H 0.000753 0.004654 -0.000181 0.000016 -0.000107 0.000001 27 H 0.000004 -0.000110 -0.000030 -0.000000 -0.000000 0.000000 28 H -0.000004 0.000064 0.000034 -0.000000 0.000000 0.000000 29 H -0.000002 0.000019 0.000027 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000006 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C 0.000003 0.000003 -0.000000 -0.000000 0.000000 -0.000003 5 C -0.000283 -0.000123 0.000004 -0.000002 -0.000006 0.000578 6 C -0.006130 0.003280 -0.000048 -0.000275 -0.000012 0.003289 7 C 0.005851 0.000195 -0.000007 0.000008 -0.000001 -0.000176 8 C -0.000134 -0.000003 0.000000 0.000000 0.000000 0.000002 9 H 0.000014 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.002569 -0.000388 0.000018 0.000167 -0.000000 -0.000012 11 N -0.040461 -0.045851 0.003902 0.000341 -0.007248 -0.046800 12 C 0.356144 0.340948 -0.034461 -0.050060 -0.032760 -0.013144 13 H 0.585785 -0.020855 -0.000280 -0.001450 0.002437 0.000172 14 C -0.020855 4.890783 0.365144 0.349191 0.238146 -0.022027 15 H -0.000280 0.365144 0.576574 -0.041290 -0.024015 0.003831 16 H -0.001450 0.349191 -0.041290 0.626162 -0.033101 -0.006332 17 O 0.002437 0.238146 -0.024015 -0.033101 8.207940 0.238720 18 C 0.000172 -0.022027 0.003831 -0.006332 0.238720 4.886119 19 C 0.006004 -0.012873 -0.000301 -0.000175 -0.032862 0.347583 20 H -0.000132 0.000007 0.000007 0.000013 0.002386 -0.018433 21 H -0.000248 -0.000431 0.000069 0.000385 0.000159 -0.046234 22 H 0.000008 0.003865 -0.000064 -0.000104 -0.023967 0.365256 23 H 0.000022 -0.006373 -0.000100 0.008411 -0.032885 0.349583 24 H -0.039734 -0.043832 -0.001576 0.007075 0.000030 -0.000642 25 H -0.000004 -0.000009 0.000000 -0.000000 -0.000000 -0.000050 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 -0.000015 -0.000002 -0.000000 0.000000 -0.000008 4 C 0.000124 0.000084 -0.000177 -0.000000 -0.000000 -0.000095 5 C -0.009349 0.004566 0.002032 -0.000008 -0.000017 0.001940 6 C -0.041918 -0.003955 -0.002504 -0.000088 -0.000100 0.001289 7 C 0.005000 0.000133 -0.000079 0.000003 -0.000017 0.001106 8 C -0.000124 -0.000031 0.000011 0.000000 -0.000000 0.000021 9 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000101 -0.000008 0.000025 0.000000 0.000010 0.000384 11 N 0.308361 -0.040499 -0.052363 0.003981 -0.000129 -0.056011 12 C -0.045677 0.006556 -0.007995 -0.000243 -0.000165 0.344710 13 H 0.006004 -0.000132 -0.000248 0.000008 0.000022 -0.039734 14 C -0.012873 0.000007 -0.000431 0.003865 -0.006373 -0.043832 15 H -0.000301 0.000007 0.000069 -0.000064 -0.000100 -0.001576 16 H -0.000175 0.000013 0.000385 -0.000104 0.008411 0.007075 17 O -0.032862 0.002386 0.000159 -0.023967 -0.032885 0.000030 18 C 0.347583 -0.018433 -0.046234 0.365256 0.349583 -0.000642 19 C 4.999817 0.355327 0.342828 -0.035080 -0.048618 -0.008295 20 H 0.355327 0.590691 -0.046254 -0.000380 -0.002220 -0.000341 21 H 0.342828 -0.046254 0.658707 -0.001605 0.007138 0.013983 22 H -0.035080 -0.000380 -0.001605 0.578220 -0.041585 0.000069 23 H -0.048618 -0.002220 0.007138 -0.041585 0.623707 0.000394 24 H -0.008295 -0.000341 0.013983 0.000069 0.000394 0.644690 25 H 0.006909 0.000091 0.002994 0.000019 0.000009 0.000074 26 H -0.000003 -0.000001 0.000006 0.000000 0.000000 0.000001 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000009 0.005981 0.386326 0.361825 0.361281 2 O -0.000048 -0.007721 -0.033849 -0.036254 -0.036171 3 C 0.003150 -0.045537 0.003231 -0.004127 -0.004523 4 C -0.041855 0.350080 0.000207 0.004984 0.005148 5 C 0.351928 -0.035391 0.000003 -0.000211 -0.000163 6 C -0.040960 0.002926 -0.000000 0.000003 -0.000008 7 C 0.005538 0.000753 0.000004 -0.000004 -0.000002 8 C 0.000620 0.004654 -0.000110 0.000064 0.000019 9 H 0.000015 -0.000181 -0.000030 0.000034 0.000027 10 H -0.000188 0.000016 -0.000000 -0.000000 0.000000 11 N -0.011980 -0.000107 -0.000000 0.000000 -0.000000 12 C 0.000028 0.000001 0.000000 0.000000 -0.000000 13 H -0.000004 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000009 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 17 O -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000050 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.006909 -0.000003 0.000000 -0.000000 0.000000 20 H 0.000091 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.002994 0.000006 0.000000 -0.000000 0.000000 22 H 0.000019 0.000000 0.000000 -0.000000 0.000000 23 H 0.000009 0.000000 0.000000 -0.000000 0.000000 24 H 0.000074 0.000001 0.000000 -0.000000 0.000000 25 H 0.600921 -0.005734 -0.000000 -0.000001 0.000005 26 H -0.005734 0.597635 -0.000122 0.001694 0.002152 27 H -0.000000 -0.000122 0.541465 -0.032330 -0.032117 28 H -0.000001 0.001694 -0.032330 0.606883 -0.051281 29 H 0.000005 0.002152 -0.032117 -0.051281 0.607129 Mulliken charges: 1 1 C -0.211794 2 O -0.511851 3 C 0.375751 4 C -0.208577 5 C -0.194612 6 C 0.316355 7 C -0.168371 8 C -0.179183 9 H 0.136621 10 H 0.128833 11 N -0.498613 12 C -0.142620 13 H 0.150706 14 C -0.038798 15 H 0.152593 16 H 0.141035 17 O -0.502961 18 C -0.041282 19 C -0.136579 20 H 0.152407 21 H 0.129552 22 H 0.151701 23 H 0.142935 24 H 0.134769 25 H 0.128537 26 H 0.128901 27 H 0.167323 28 H 0.148720 29 H 0.148503 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252751 2 O -0.511851 3 C 0.375751 4 C -0.079676 5 C -0.066075 6 C 0.316355 7 C -0.039538 8 C -0.042562 11 N -0.498613 12 C 0.142855 14 C 0.254830 17 O -0.502961 18 C 0.253354 19 C 0.145380 Electronic spatial extent (au): = 3998.5692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5260 Y= -0.8981 Z= 0.1289 Tot= 1.7754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.2881 YY= -74.6759 ZZ= -84.9244 XY= -6.9739 XZ= 3.8439 YZ= 0.5494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3253 YY= 7.2869 ZZ= -2.9616 XY= -6.9739 XZ= 3.8439 YZ= 0.5494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 116.5060 YYY= 1.5563 ZZZ= 1.0301 XYY= -13.7647 XXY= -18.9157 XXZ= -1.8548 XZZ= -5.6119 YZZ= -0.1130 YYZ= -1.6389 XYZ= -10.1824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4418.2826 YYYY= -584.9595 ZZZZ= -194.5887 XXXY= -151.1821 XXXZ= 85.0115 YYYX= 13.7042 YYYZ= -4.2004 ZZZX= 0.5841 ZZZY= 3.1273 XXYY= -759.3732 XXZZ= -759.8064 YYZZ= -133.3712 XXYZ= 19.6510 YYXZ= -2.9691 ZZXY= -1.2182 N-N= 8.786113956365D+02 E-N=-3.230210622247D+03 KE= 6.270810061437D+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 -0.000021196 0.000018717 -0.000458586 2 8 0.000733384 -0.000014378 0.000636530 3 6 -0.000638642 0.000004483 -0.000229638 4 6 0.000206564 -0.000026614 -0.000041598 5 6 0.000182587 -0.000018128 0.000290153 6 6 -0.001318085 -0.000132041 -0.000765964 7 6 0.000388156 0.000035631 0.000032687 8 6 -0.000059116 0.000047147 0.000062005 9 1 0.000058442 0.000003271 -0.000006495 10 1 -0.000117618 -0.000070130 0.000071603 11 7 0.000913488 -0.001370764 0.001964676 12 6 0.007333446 0.000432763 -0.004309433 13 1 0.000458864 -0.000409626 0.002557072 14 6 0.019262646 -0.018570498 -0.023803921 15 1 0.012323209 -0.001984261 -0.005185386 16 1 0.003968216 -0.002954720 -0.001187990 17 8 -0.038606119 -0.015957607 -0.012030449 18 6 -0.012561468 0.024489598 0.023061804 19 6 0.002053435 0.007562696 0.003269722 20 1 0.001564579 -0.001888570 0.001014427 21 1 0.000208745 -0.000862380 0.001346770 22 1 0.003186807 0.010395840 0.008060985 23 1 -0.000019454 0.002346057 0.004472101 24 1 0.000508274 -0.001162963 0.001105025 25 1 0.000002598 0.000084750 -0.000145481 26 1 0.000026580 0.000010240 0.000079317 27 1 0.000052336 0.000000260 0.000038366 28 1 -0.000044517 -0.000015007 0.000053365 29 1 -0.000046141 0.000006232 0.000048333 ------------------------------------------------------------------- Cartesian Forces: Max 0.038606119 RMS 0.007621793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050606687 RMS 0.006505416 Search for a local minimum. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00612 0.00757 0.01116 0.01417 0.01483 Eigenvalues --- 0.01759 0.01834 0.02016 0.02079 0.02085 Eigenvalues --- 0.02088 0.02096 0.02117 0.02123 0.02149 Eigenvalues --- 0.02193 0.03088 0.04240 0.04744 0.04907 Eigenvalues --- 0.05549 0.05795 0.06361 0.06375 0.08812 Eigenvalues --- 0.09137 0.09186 0.09225 0.10027 0.10634 Eigenvalues --- 0.10783 0.11082 0.11144 0.13266 0.15908 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16615 0.19280 0.22000 Eigenvalues --- 0.22233 0.22957 0.23997 0.24986 0.24999 Eigenvalues --- 0.25000 0.27957 0.28378 0.28476 0.29209 Eigenvalues --- 0.32686 0.32771 0.33807 0.33810 0.33906 Eigenvalues --- 0.33933 0.33972 0.33975 0.34282 0.34534 Eigenvalues --- 0.34590 0.34674 0.35249 0.35297 0.35444 Eigenvalues --- 0.35467 0.35828 0.41295 0.41613 0.42340 Eigenvalues --- 0.43100 0.44745 0.45338 0.46001 0.47517 Eigenvalues --- 0.50920 RFO step: Lambda=-2.51241439D-02 EMin= 6.12310300D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04800752 RMS(Int)= 0.00139900 Iteration 2 RMS(Cart)= 0.00152093 RMS(Int)= 0.00036525 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00036525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67546 0.00032 0.00000 0.00070 0.00070 2.67616 R2 2.06346 -0.00006 0.00000 -0.00016 -0.00016 2.06329 R3 2.07652 -0.00005 0.00000 -0.00014 -0.00014 2.07638 R4 2.07656 -0.00004 0.00000 -0.00012 -0.00012 2.07644 R5 2.58948 -0.00074 0.00000 -0.00139 -0.00139 2.58809 R6 2.63563 0.00010 0.00000 0.00023 0.00023 2.63586 R7 2.65256 0.00001 0.00000 0.00004 0.00004 2.65260 R8 2.64806 -0.00021 0.00000 -0.00045 -0.00045 2.64762 R9 2.04923 -0.00008 0.00000 -0.00020 -0.00020 2.04902 R10 2.64591 -0.00027 0.00000 -0.00058 -0.00058 2.64533 R11 2.04960 0.00007 0.00000 0.00020 0.00020 2.04979 R12 2.66618 -0.00026 0.00000 -0.00059 -0.00059 2.66559 R13 2.68492 0.00068 0.00000 0.00151 0.00151 2.68644 R14 2.61777 -0.00011 0.00000 -0.00022 -0.00022 2.61756 R15 2.05272 0.00008 0.00000 0.00021 0.00021 2.05294 R16 2.05196 -0.00006 0.00000 -0.00015 -0.00015 2.05181 R17 2.78000 -0.00702 0.00000 -0.01407 -0.01395 2.76605 R18 2.76086 -0.00695 0.00000 -0.01353 -0.01340 2.74746 R19 2.06439 0.00057 0.00000 0.00154 0.00154 2.06592 R20 2.89356 -0.00652 0.00000 -0.02029 -0.02029 2.87328 R21 2.09455 -0.00135 0.00000 -0.00384 -0.00384 2.09071 R22 2.07377 -0.00332 0.00000 -0.00910 -0.00910 2.06466 R23 2.07488 0.00017 0.00000 0.00047 0.00047 2.07536 R24 2.89855 -0.05046 0.00000 -0.16484 -0.16496 2.73359 R25 2.89814 -0.05061 0.00000 -0.16531 -0.16543 2.73271 R26 2.89819 -0.00625 0.00000 -0.01966 -0.01966 2.87853 R27 2.07372 -0.00331 0.00000 -0.00907 -0.00907 2.06465 R28 2.07444 0.00017 0.00000 0.00048 0.00048 2.07492 R29 2.06857 0.00058 0.00000 0.00158 0.00158 2.07015 R30 2.09606 -0.00134 0.00000 -0.00380 -0.00380 2.09226 A1 1.85109 -0.00003 0.00000 -0.00023 -0.00023 1.85086 A2 1.94949 -0.00003 0.00000 -0.00015 -0.00015 1.94934 A3 1.94941 -0.00003 0.00000 -0.00014 -0.00014 1.94927 A4 1.90576 0.00001 0.00000 0.00004 0.00004 1.90580 A5 1.90587 0.00001 0.00000 0.00001 0.00001 1.90589 A6 1.90104 0.00007 0.00000 0.00045 0.00045 1.90149 A7 2.05700 0.00018 0.00000 0.00067 0.00067 2.05767 A8 2.18450 0.00002 0.00000 0.00002 0.00002 2.18452 A9 2.02173 -0.00008 0.00000 -0.00035 -0.00035 2.02138 A10 2.07694 0.00006 0.00000 0.00033 0.00033 2.07727 A11 2.09637 -0.00005 0.00000 -0.00013 -0.00013 2.09624 A12 2.11303 0.00006 0.00000 0.00024 0.00024 2.11327 A13 2.07372 -0.00001 0.00000 -0.00011 -0.00011 2.07360 A14 2.12145 -0.00015 0.00000 -0.00063 -0.00063 2.12082 A15 2.06218 -0.00006 0.00000 -0.00039 -0.00039 2.06179 A16 2.09953 0.00020 0.00000 0.00101 0.00101 2.10054 A17 2.04866 0.00035 0.00000 0.00123 0.00123 2.04990 A18 2.15348 -0.00024 0.00000 -0.00082 -0.00082 2.15266 A19 2.08059 -0.00012 0.00000 -0.00039 -0.00039 2.08020 A20 2.11976 -0.00015 0.00000 -0.00062 -0.00062 2.11914 A21 2.08130 0.00019 0.00000 0.00093 0.00093 2.08223 A22 2.08182 -0.00004 0.00000 -0.00032 -0.00032 2.08150 A23 2.10296 -0.00007 0.00000 -0.00019 -0.00019 2.10277 A24 2.06908 0.00006 0.00000 0.00021 0.00021 2.06929 A25 2.11092 0.00001 0.00000 -0.00002 -0.00002 2.11090 A26 2.01776 0.00501 0.00000 0.01732 0.01747 2.03523 A27 2.04286 0.00494 0.00000 0.01749 0.01763 2.06049 A28 1.95776 -0.01013 0.00000 -0.03679 -0.03694 1.92081 A29 1.89958 0.00265 0.00000 0.01331 0.01321 1.91279 A30 1.93958 -0.00609 0.00000 -0.02297 -0.02308 1.91650 A31 1.92590 0.00273 0.00000 0.01107 0.01088 1.93678 A32 1.92387 0.00032 0.00000 -0.00756 -0.00751 1.91637 A33 1.86390 -0.00003 0.00000 0.00942 0.00927 1.87317 A34 1.90954 0.00070 0.00000 -0.00188 -0.00177 1.90777 A35 1.90728 0.00366 0.00000 0.02752 0.02681 1.93409 A36 1.89879 0.00218 0.00000 0.03898 0.03816 1.93695 A37 1.93363 0.00809 0.00000 0.01594 0.01556 1.94920 A38 1.87449 0.00228 0.00000 0.02929 0.02701 1.90150 A39 1.93391 -0.01254 0.00000 -0.09686 -0.09666 1.83725 A40 1.91446 -0.00360 0.00000 -0.01209 -0.01277 1.90169 A41 1.92151 0.00175 0.00000 -0.02053 -0.02151 1.90000 A42 1.94244 0.00806 0.00000 0.01569 0.01528 1.95772 A43 1.93323 -0.01262 0.00000 -0.09726 -0.09706 1.83616 A44 1.91324 -0.00354 0.00000 -0.01136 -0.01203 1.90120 A45 1.90480 0.00373 0.00000 0.02744 0.02672 1.93152 A46 1.89535 0.00214 0.00000 0.03895 0.03813 1.93348 A47 1.87310 0.00230 0.00000 0.02972 0.02747 1.90058 A48 1.93280 -0.00602 0.00000 -0.02290 -0.02300 1.90980 A49 1.88988 0.00251 0.00000 0.01288 0.01277 1.90265 A50 1.94933 0.00268 0.00000 0.01081 0.01063 1.95996 A51 1.91589 0.00026 0.00000 -0.00799 -0.00794 1.90796 A52 1.90411 0.00081 0.00000 -0.00109 -0.00100 1.90311 A53 1.87066 -0.00004 0.00000 0.00915 0.00902 1.87968 D1 3.13990 0.00000 0.00000 0.00008 0.00008 3.13998 D2 -1.06873 -0.00002 0.00000 -0.00009 -0.00009 -1.06882 D3 1.06526 0.00003 0.00000 0.00028 0.00028 1.06554 D4 -0.00521 -0.00001 0.00000 -0.00011 -0.00011 -0.00532 D5 -3.13989 -0.00001 0.00000 -0.00028 -0.00028 -3.14016 D6 3.13502 -0.00001 0.00000 -0.00019 -0.00019 3.13483 D7 0.00647 0.00001 0.00000 0.00029 0.00029 0.00676 D8 -0.01369 -0.00000 0.00000 -0.00002 -0.00002 -0.01371 D9 3.14094 0.00002 0.00000 0.00046 0.00046 3.14140 D10 3.13071 -0.00000 0.00000 0.00001 0.00001 3.13072 D11 0.01180 0.00001 0.00000 0.00020 0.00020 0.01201 D12 -0.00442 -0.00001 0.00000 -0.00014 -0.00014 -0.00456 D13 -3.12332 0.00000 0.00000 0.00005 0.00005 -3.12327 D14 0.01890 0.00001 0.00000 0.00016 0.00016 0.01906 D15 -3.11518 0.00005 0.00000 0.00115 0.00115 -3.11403 D16 -3.13544 -0.00001 0.00000 -0.00030 -0.00030 -3.13575 D17 0.01366 0.00003 0.00000 0.00068 0.00068 0.01435 D18 -0.00556 -0.00001 0.00000 -0.00015 -0.00015 -0.00571 D19 3.10350 0.00003 0.00000 0.00075 0.00075 3.10425 D20 3.12836 -0.00005 0.00000 -0.00117 -0.00117 3.12719 D21 -0.04577 -0.00002 0.00000 -0.00027 -0.00027 -0.04603 D22 -0.01287 -0.00000 0.00000 -0.00001 -0.00001 -0.01287 D23 3.10191 -0.00002 0.00000 -0.00044 -0.00044 3.10147 D24 -3.12333 -0.00004 0.00000 -0.00086 -0.00086 -3.12419 D25 -0.00856 -0.00006 0.00000 -0.00129 -0.00129 -0.00985 D26 2.11483 -0.00242 0.00000 -0.01203 -0.01201 2.10282 D27 -0.25201 0.00219 0.00000 0.00637 0.00635 -0.24566 D28 -1.05986 -0.00238 0.00000 -0.01109 -0.01106 -1.07093 D29 2.85648 0.00224 0.00000 0.00731 0.00729 2.86377 D30 0.01803 0.00001 0.00000 0.00015 0.00015 0.01817 D31 3.13638 -0.00000 0.00000 -0.00005 -0.00005 3.13633 D32 -3.09674 0.00002 0.00000 0.00056 0.00056 -3.09618 D33 0.02162 0.00002 0.00000 0.00037 0.00037 0.02198 D34 0.72897 0.00148 0.00000 0.02753 0.02767 0.75664 D35 2.85076 -0.00025 0.00000 0.01227 0.01229 2.86305 D36 -1.31094 -0.00160 0.00000 0.00200 0.00189 -1.30905 D37 3.13261 0.00324 0.00000 0.03219 0.03224 -3.11833 D38 -1.02878 0.00150 0.00000 0.01693 0.01686 -1.01192 D39 1.09270 0.00016 0.00000 0.00666 0.00646 1.09916 D40 -2.86799 0.00017 0.00000 -0.01231 -0.01235 -2.88034 D41 -0.76657 -0.00156 0.00000 -0.02784 -0.02799 -0.79456 D42 1.28920 0.00151 0.00000 -0.00230 -0.00221 1.28699 D43 1.02298 -0.00151 0.00000 -0.01649 -0.01644 1.00654 D44 3.12440 -0.00325 0.00000 -0.03203 -0.03208 3.09232 D45 -1.10301 -0.00017 0.00000 -0.00648 -0.00630 -1.10932 D46 3.10926 -0.00417 0.00000 -0.04894 -0.04959 3.05967 D47 -1.13223 0.00184 0.00000 0.02362 0.02381 -1.10842 D48 0.97361 0.00381 0.00000 0.04363 0.04369 1.01730 D49 -1.06638 -0.00464 0.00000 -0.05238 -0.05288 -1.11926 D50 0.97531 0.00137 0.00000 0.02018 0.02052 0.99583 D51 3.08116 0.00334 0.00000 0.04019 0.04040 3.12155 D52 0.97826 -0.00406 0.00000 -0.04648 -0.04706 0.93120 D53 3.01995 0.00194 0.00000 0.02608 0.02634 3.04629 D54 -1.15739 0.00391 0.00000 0.04609 0.04622 -1.11117 D55 -0.92614 -0.00300 0.00000 -0.07306 -0.07259 -0.99872 D56 -3.04619 -0.00461 0.00000 -0.05307 -0.05261 -3.09880 D57 1.17038 0.00252 0.00000 -0.02230 -0.02317 1.14721 D58 0.92911 0.00298 0.00000 0.07383 0.07335 1.00246 D59 3.05153 0.00454 0.00000 0.05231 0.05190 3.10343 D60 -1.16793 -0.00251 0.00000 0.02264 0.02348 -1.14444 D61 -0.97441 -0.00390 0.00000 -0.04489 -0.04495 -1.01936 D62 -3.06027 -0.00340 0.00000 -0.04138 -0.04161 -3.10188 D63 1.17790 -0.00397 0.00000 -0.04721 -0.04735 1.13055 D64 -3.11330 0.00413 0.00000 0.04856 0.04922 -3.06409 D65 1.08403 0.00463 0.00000 0.05206 0.05256 1.13659 D66 -0.96099 0.00406 0.00000 0.04623 0.04681 -0.91418 D67 1.13316 -0.00187 0.00000 -0.02375 -0.02393 1.10923 D68 -0.95269 -0.00137 0.00000 -0.02024 -0.02059 -0.97328 D69 -2.99771 -0.00194 0.00000 -0.02607 -0.02634 -3.02404 Item Value Threshold Converged? Maximum Force 0.050607 0.000450 NO RMS Force 0.006505 0.000300 NO Maximum Displacement 0.232174 0.001800 NO RMS Displacement 0.048485 0.001200 NO Predicted change in Energy=-1.431391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011339 0.001674 -0.009085 2 8 0 -0.010885 -0.000391 1.407077 3 6 0 1.199733 -0.000861 2.047461 4 6 0 2.442994 -0.005532 1.415122 5 6 0 3.618881 0.002660 2.176824 6 6 0 3.584302 -0.007145 3.576209 7 6 0 2.316888 -0.018510 4.195274 8 6 0 1.149250 -0.004732 3.450242 9 1 0 0.177640 -0.018524 3.934686 10 1 0 2.254840 -0.064303 5.278902 11 7 0 4.751900 -0.043722 4.386347 12 6 0 4.941402 1.072465 5.314096 13 1 0 3.992919 1.306380 5.804849 14 6 0 5.984019 0.703778 6.357578 15 1 0 6.199074 1.554211 7.008909 16 1 0 5.643247 -0.139552 6.973030 17 8 0 7.250632 0.360034 5.749257 18 6 0 7.043013 -0.728791 4.820539 19 6 0 6.014643 -0.383866 3.751064 20 1 0 5.864118 -1.251736 3.099746 21 1 0 6.406411 0.441940 3.126247 22 1 0 8.021422 -0.911628 4.370004 23 1 0 6.737277 -1.621909 5.381311 24 1 0 5.267655 1.982889 4.776779 25 1 0 4.567977 0.025069 1.652139 26 1 0 2.520964 -0.002930 0.333636 27 1 0 -1.060739 0.000023 -0.310557 28 1 0 0.479437 0.897482 -0.414008 29 1 0 0.483089 -0.891008 -0.416559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416163 0.000000 3 C 2.386646 1.369558 0.000000 4 C 2.837634 2.453898 1.394837 0.000000 5 C 4.237534 3.710488 2.422606 1.401059 0.000000 6 C 5.077701 4.198875 2.832539 2.443948 1.399846 7 C 4.806005 3.632203 2.421043 2.783041 2.402036 8 C 3.648828 2.349564 1.403694 2.411532 2.778619 9 H 3.948347 2.534695 2.146300 3.388244 3.864281 10 H 5.753497 4.486494 3.399925 3.868805 3.389393 11 N 6.481538 5.618011 4.253248 3.763068 2.483521 12 C 7.349319 6.398513 5.081636 4.754589 3.568757 13 H 7.179009 6.089212 4.860940 4.836640 3.873262 14 C 8.773350 7.806548 6.477887 6.121262 4.854292 15 H 9.499044 8.506521 7.213018 6.916023 5.693307 16 H 8.985778 7.935263 6.635155 6.414820 5.207867 17 O 9.274866 8.468415 7.102599 6.483189 5.106820 18 C 8.580368 7.870182 6.508745 5.768894 4.387360 19 C 7.113355 6.476752 5.121749 4.284442 2.892631 20 H 6.764381 6.240725 4.942517 4.011865 2.732468 21 H 7.156232 6.658295 5.335668 4.340145 2.977364 22 H 9.194335 8.609719 7.263549 6.377398 5.002833 23 H 8.788413 7.997596 6.663838 6.064997 4.757347 24 H 7.395774 6.568963 5.285113 4.820089 3.660536 25 H 4.871381 4.585486 3.391463 2.138380 1.084703 26 H 2.555394 2.750008 2.163990 1.084297 2.145412 27 H 1.091847 2.013073 3.266494 3.905656 5.299615 28 H 1.098771 2.088766 2.717476 2.831380 4.167640 29 H 1.098806 2.088745 2.716124 2.824951 4.166229 6 7 8 9 10 6 C 0.000000 7 C 1.410571 0.000000 8 C 2.438310 1.385151 0.000000 9 H 3.425490 2.155061 1.085772 0.000000 10 H 2.160996 1.086368 2.137727 2.474626 0.000000 11 N 1.421600 2.442628 3.722486 4.596574 2.651865 12 C 2.455103 3.054515 4.360588 5.078037 2.917379 13 H 2.618999 2.674911 3.917863 4.450757 2.275151 14 C 3.741667 4.317998 5.685911 6.332943 3.957306 15 H 4.588932 5.045925 6.371432 6.941326 4.601032 16 H 3.974315 4.335348 5.711762 6.254521 3.789068 17 O 4.277725 5.186520 6.530344 7.311852 5.035795 18 C 3.745906 4.819928 6.094130 6.958632 4.855743 19 C 2.465573 3.742219 4.889406 5.851307 4.070937 20 H 2.640754 3.912016 4.889565 5.878262 4.380138 21 H 2.892826 4.251945 5.286042 6.297872 4.703802 22 H 4.597416 5.776669 6.992509 7.906457 5.898943 23 H 3.975815 4.849475 6.129465 6.905969 4.746458 24 H 2.869718 3.612585 4.761470 5.533807 3.676980 25 H 2.161180 3.396592 3.862869 4.948432 4.302558 26 H 3.412475 3.867059 3.405119 4.296391 4.952802 27 H 6.056683 5.631272 4.362073 4.422219 6.499174 28 H 5.136182 5.045865 4.024309 4.454356 6.040390 29 H 5.132341 5.039154 4.022611 4.448354 6.021695 11 12 13 14 15 11 N 0.000000 12 C 1.463729 0.000000 13 H 2.100232 1.093240 0.000000 14 C 2.441848 1.520472 2.152468 0.000000 15 H 3.394927 2.164765 2.525530 1.092573 0.000000 16 H 2.737629 2.171090 2.485749 1.098232 1.782993 17 O 2.874752 2.455497 3.392839 1.446555 2.029422 18 C 2.430440 2.811564 3.796559 2.352915 3.273116 19 C 1.453892 2.390778 3.341008 2.824504 3.795221 20 H 2.086065 3.340159 4.166884 3.801563 4.823597 21 H 2.135680 2.707490 3.707710 3.269324 4.044156 22 H 3.382795 3.783446 4.817383 3.272766 4.045384 23 H 2.724399 3.238725 4.035562 2.632359 3.609221 24 H 2.127343 1.106355 1.771876 2.155975 2.456361 25 H 2.741250 3.827063 4.383771 4.960542 5.804630 26 H 4.626360 5.640920 5.815077 6.984273 7.778975 27 H 7.473259 8.295334 8.040163 9.725632 10.425688 28 H 6.494861 7.262983 7.154435 8.728822 9.393893 29 H 6.481400 7.521448 7.473509 8.870879 9.684479 16 17 18 19 20 16 H 0.000000 17 O 2.081080 0.000000 18 C 2.634344 1.446085 0.000000 19 C 3.252490 2.464514 1.523251 0.000000 20 H 4.035848 3.397077 2.150440 1.095478 0.000000 21 H 3.964631 2.756738 2.155574 1.107175 1.778573 22 H 3.609372 2.028197 1.092564 2.165360 2.526498 23 H 2.434719 2.080148 1.097998 2.170865 2.470825 24 H 3.077230 2.740724 3.241453 2.685444 3.692019 25 H 5.430947 4.908688 4.090582 2.581774 2.325032 26 H 7.338179 7.199337 6.411560 4.902012 4.515258 27 H 9.900180 10.292223 9.619258 8.167324 7.819892 28 H 9.072414 9.171901 8.551361 7.044728 6.779409 29 H 9.044221 9.240239 8.395600 6.944377 6.438167 21 22 23 24 25 21 H 0.000000 22 H 2.446904 0.000000 23 H 3.074778 1.782209 0.000000 24 H 2.528942 4.015835 3.939520 0.000000 25 H 2.393035 4.493381 4.617913 3.753129 0.000000 26 H 4.805547 6.882808 6.773286 5.588319 2.435056 27 H 8.231965 10.257896 9.789642 8.358308 5.961146 28 H 6.918811 9.112694 8.893459 7.144887 4.663285 29 H 7.029507 8.929618 8.559461 7.623785 4.669584 26 27 28 29 26 H 0.000000 27 H 3.639175 0.000000 28 H 2.353199 1.785575 0.000000 29 H 2.346148 1.785659 1.788495 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.995898 -0.660523 0.232831 2 8 0 4.169755 0.442648 -0.092775 3 6 0 2.813305 0.254372 -0.075935 4 6 0 2.172630 -0.945706 0.232157 5 6 0 0.773426 -1.017398 0.224923 6 6 0 -0.014299 0.090540 -0.109045 7 6 0 0.654120 1.289744 -0.432829 8 6 0 2.036371 1.375556 -0.407109 9 1 0 2.543157 2.301222 -0.662476 10 1 0 0.073710 2.157612 -0.733038 11 7 0 -1.433927 0.049475 -0.171631 12 6 0 -2.156034 0.960255 0.718057 13 1 0 -1.677746 1.943207 0.703188 14 6 0 -3.602150 1.084239 0.265055 15 1 0 -4.177334 1.694756 0.965161 16 1 0 -3.663772 1.534507 -0.734732 17 8 0 -4.267523 -0.200032 0.243915 18 6 0 -3.530807 -1.094046 -0.621620 19 6 0 -2.080523 -1.252666 -0.183661 20 1 0 -1.557318 -1.904423 -0.891858 21 1 0 -2.054421 -1.743823 0.808266 22 1 0 -4.058094 -2.049132 -0.562654 23 1 0 -3.587778 -0.719463 -1.652174 24 1 0 -2.129822 0.596882 1.762707 25 1 0 0.308176 -1.959372 0.494752 26 1 0 2.739916 -1.832366 0.492389 27 1 0 6.023856 -0.300145 0.158280 28 1 0 4.811668 -1.017966 1.255372 29 1 0 4.853806 -1.494944 -0.467832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253096 0.2921224 0.2698668 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.0409667110 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/546964/Gau-9418.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009785 -0.000066 0.000109 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.364866225 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0094 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 -0.000004185 0.000005972 -0.000214337 2 8 0.000273523 -0.000012493 0.000179731 3 6 -0.000358399 0.000004830 0.000006868 4 6 0.000171906 -0.000037402 -0.000057886 5 6 0.000362145 -0.000032819 0.000376957 6 6 -0.000260848 0.000574970 -0.000695489 7 6 0.000719531 0.000012377 0.000421829 8 6 -0.000049155 0.000010452 -0.000107309 9 1 0.000009995 0.000020602 -0.000010294 10 1 0.000129750 0.000113586 0.000060572 11 7 -0.002386950 -0.000421153 -0.000642043 12 6 -0.002497912 0.001185347 0.000866940 13 1 -0.000062241 -0.000189143 0.000782312 14 6 0.016286317 -0.000221657 -0.001601108 15 1 -0.000835334 0.001001824 0.000971789 16 1 -0.002825894 -0.000917103 0.000202278 17 8 -0.017030630 -0.005696703 -0.006571834 18 6 0.008766864 0.010088082 0.009646284 19 6 -0.000173915 -0.001723614 -0.002533761 20 1 0.000423569 -0.000467796 0.000146362 21 1 0.000184028 -0.000040965 0.000419590 22 1 0.000613416 -0.001020305 -0.001172120 23 1 -0.002106321 -0.001961252 -0.000945701 24 1 0.000359816 -0.000188816 0.000275983 25 1 0.000326990 -0.000084717 0.000097520 26 1 -0.000018916 -0.000003210 -0.000006437 27 1 0.000004731 0.000001466 0.000023902 28 1 -0.000009581 -0.000006492 0.000039408 29 1 -0.000012302 0.000006133 0.000039994 ------------------------------------------------------------------- Cartesian Forces: Max 0.017030630 RMS 0.003316060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009972289 RMS 0.001458104 Search for a local minimum. Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-02 DEPred=-1.43D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1133D+00 Trust test= 1.02D+00 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00613 0.00825 0.01133 0.01417 0.01483 Eigenvalues --- 0.01774 0.01834 0.02016 0.02079 0.02085 Eigenvalues --- 0.02088 0.02097 0.02117 0.02123 0.02149 Eigenvalues --- 0.02193 0.03128 0.04452 0.04996 0.05048 Eigenvalues --- 0.05455 0.05820 0.06170 0.06263 0.08632 Eigenvalues --- 0.08898 0.08981 0.09330 0.10028 0.10637 Eigenvalues --- 0.10691 0.11526 0.12285 0.13208 0.15615 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.17022 0.18985 0.21883 Eigenvalues --- 0.22003 0.22934 0.23573 0.24132 0.24997 Eigenvalues --- 0.25000 0.25002 0.27828 0.28269 0.29408 Eigenvalues --- 0.32686 0.32771 0.33807 0.33810 0.33910 Eigenvalues --- 0.33935 0.33974 0.34076 0.34282 0.34533 Eigenvalues --- 0.34590 0.34874 0.35249 0.35297 0.35445 Eigenvalues --- 0.35467 0.36141 0.41299 0.41616 0.42361 Eigenvalues --- 0.43100 0.44745 0.45339 0.46001 0.47517 Eigenvalues --- 0.50919 RFO step: Lambda=-1.75740852D-03 EMin= 6.13343702D-03 Quartic linear search produced a step of 0.08617. Iteration 1 RMS(Cart)= 0.02106108 RMS(Int)= 0.00039730 Iteration 2 RMS(Cart)= 0.00038561 RMS(Int)= 0.00010328 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00010328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67616 0.00011 0.00006 0.00026 0.00032 2.67648 R2 2.06329 -0.00001 -0.00001 -0.00003 -0.00004 2.06325 R3 2.07638 -0.00002 -0.00001 -0.00007 -0.00009 2.07629 R4 2.07644 -0.00003 -0.00001 -0.00008 -0.00009 2.07636 R5 2.58809 -0.00026 -0.00012 -0.00051 -0.00063 2.58745 R6 2.63586 0.00026 0.00002 0.00067 0.00069 2.63655 R7 2.65260 0.00017 0.00000 0.00049 0.00049 2.65309 R8 2.64762 -0.00008 -0.00004 -0.00020 -0.00024 2.64738 R9 2.04902 0.00001 -0.00002 0.00002 0.00000 2.04903 R10 2.64533 -0.00064 -0.00005 -0.00158 -0.00163 2.64369 R11 2.04979 0.00024 0.00002 0.00072 0.00074 2.05053 R12 2.66559 -0.00070 -0.00005 -0.00179 -0.00184 2.66376 R13 2.68644 -0.00113 0.00013 -0.00292 -0.00279 2.68365 R14 2.61756 0.00013 -0.00002 0.00031 0.00030 2.61785 R15 2.05294 0.00005 0.00002 0.00014 0.00016 2.05310 R16 2.05181 -0.00001 -0.00001 -0.00004 -0.00005 2.05176 R17 2.76605 0.00198 -0.00120 0.00915 0.00781 2.77386 R18 2.74746 0.00228 -0.00116 0.00966 0.00838 2.75583 R19 2.06592 0.00036 0.00013 0.00110 0.00124 2.06716 R20 2.87328 0.00102 -0.00175 0.00458 0.00283 2.87611 R21 2.09071 -0.00018 -0.00033 -0.00050 -0.00084 2.08987 R22 2.06466 0.00119 -0.00078 0.00403 0.00324 2.06791 R23 2.07536 0.00169 0.00004 0.00539 0.00543 2.08078 R24 2.73359 -0.00981 -0.01422 -0.03515 -0.04924 2.68436 R25 2.73271 -0.00997 -0.01426 -0.03574 -0.04986 2.68284 R26 2.87853 0.00102 -0.00169 0.00400 0.00231 2.88083 R27 2.06465 0.00120 -0.00078 0.00405 0.00327 2.06792 R28 2.07492 0.00170 0.00004 0.00540 0.00544 2.08035 R29 2.07015 0.00023 0.00014 0.00067 0.00081 2.07096 R30 2.09226 -0.00020 -0.00033 -0.00057 -0.00090 2.09136 A1 1.85086 -0.00002 -0.00002 -0.00012 -0.00014 1.85072 A2 1.94934 -0.00003 -0.00001 -0.00022 -0.00023 1.94911 A3 1.94927 -0.00004 -0.00001 -0.00023 -0.00024 1.94903 A4 1.90580 0.00002 0.00000 0.00016 0.00017 1.90597 A5 1.90589 0.00002 0.00000 0.00016 0.00016 1.90605 A6 1.90149 0.00004 0.00004 0.00026 0.00029 1.90178 A7 2.05767 0.00004 0.00006 0.00017 0.00023 2.05790 A8 2.18452 -0.00009 0.00000 -0.00055 -0.00055 2.18397 A9 2.02138 0.00002 -0.00003 -0.00009 -0.00012 2.02126 A10 2.07727 0.00007 0.00003 0.00064 0.00067 2.07794 A11 2.09624 -0.00016 -0.00001 -0.00055 -0.00056 2.09568 A12 2.11327 0.00006 0.00002 0.00014 0.00016 2.11342 A13 2.07360 0.00010 -0.00001 0.00042 0.00041 2.07401 A14 2.12082 -0.00029 -0.00005 -0.00148 -0.00154 2.11928 A15 2.06179 0.00039 -0.00003 0.00246 0.00243 2.06422 A16 2.10054 -0.00011 0.00009 -0.00095 -0.00087 2.09967 A17 2.04990 0.00087 0.00011 0.00353 0.00363 2.05353 A18 2.15266 -0.00078 -0.00007 -0.00325 -0.00332 2.14934 A19 2.08020 -0.00009 -0.00003 -0.00028 -0.00032 2.07988 A20 2.11914 -0.00043 -0.00005 -0.00210 -0.00215 2.11699 A21 2.08223 0.00008 0.00008 0.00015 0.00022 2.08245 A22 2.08150 0.00035 -0.00003 0.00203 0.00200 2.08349 A23 2.10277 -0.00007 -0.00002 -0.00006 -0.00008 2.10269 A24 2.06929 0.00003 0.00002 -0.00000 0.00002 2.06931 A25 2.11090 0.00004 -0.00000 0.00007 0.00007 2.11097 A26 2.03523 0.00099 0.00151 -0.00254 -0.00078 2.03445 A27 2.06049 0.00018 0.00152 -0.00773 -0.00600 2.05449 A28 1.92081 -0.00161 -0.00318 0.01345 0.00975 1.93057 A29 1.91279 0.00118 0.00114 0.00435 0.00561 1.91840 A30 1.91650 -0.00063 -0.00199 0.00217 0.00003 1.91652 A31 1.93678 -0.00034 0.00094 -0.00104 -0.00018 1.93660 A32 1.91637 -0.00006 -0.00065 -0.00057 -0.00120 1.91516 A33 1.87317 0.00019 0.00080 0.00261 0.00337 1.87653 A34 1.90777 -0.00032 -0.00015 -0.00757 -0.00765 1.90012 A35 1.93409 -0.00049 0.00231 -0.00171 0.00044 1.93453 A36 1.93695 -0.00165 0.00329 -0.02483 -0.02165 1.91530 A37 1.94920 -0.00118 0.00134 -0.00856 -0.00706 1.94214 A38 1.90150 0.00046 0.00233 -0.00136 0.00061 1.90211 A39 1.83725 0.00185 -0.00833 0.02440 0.01608 1.85333 A40 1.90169 0.00125 -0.00110 0.01500 0.01355 1.91523 A41 1.90000 0.00641 -0.00185 0.03297 0.03100 1.93100 A42 1.95772 -0.00124 0.00132 -0.01076 -0.00931 1.94840 A43 1.83616 0.00190 -0.00836 0.02501 0.01666 1.85282 A44 1.90120 0.00133 -0.00104 0.01609 0.01468 1.91589 A45 1.93152 -0.00047 0.00230 -0.00151 0.00065 1.93217 A46 1.93348 -0.00173 0.00329 -0.02479 -0.02159 1.91189 A47 1.90058 0.00046 0.00237 -0.00109 0.00092 1.90150 A48 1.90980 -0.00055 -0.00198 0.00292 0.00081 1.91061 A49 1.90265 0.00125 0.00110 0.00547 0.00667 1.90932 A50 1.95996 -0.00048 0.00092 -0.00243 -0.00159 1.95837 A51 1.90796 -0.00016 -0.00068 0.00044 -0.00023 1.90773 A52 1.90311 -0.00016 -0.00009 -0.00781 -0.00786 1.89525 A53 1.87968 0.00012 0.00078 0.00145 0.00219 1.88187 D1 3.13998 0.00000 0.00001 0.00014 0.00014 3.14013 D2 -1.06882 0.00000 -0.00001 0.00014 0.00013 -1.06870 D3 1.06554 0.00000 0.00002 0.00014 0.00017 1.06571 D4 -0.00532 -0.00000 -0.00001 -0.00007 -0.00008 -0.00541 D5 -3.14016 -0.00001 -0.00002 -0.00019 -0.00022 -3.14038 D6 3.13483 -0.00001 -0.00002 -0.00055 -0.00057 3.13426 D7 0.00676 -0.00001 0.00003 -0.00058 -0.00055 0.00621 D8 -0.01371 -0.00001 -0.00000 -0.00044 -0.00044 -0.01415 D9 3.14140 -0.00001 0.00004 -0.00046 -0.00042 3.14098 D10 3.13072 -0.00001 0.00000 -0.00057 -0.00057 3.13015 D11 0.01201 -0.00002 0.00002 -0.00104 -0.00102 0.01099 D12 -0.00456 -0.00002 -0.00001 -0.00067 -0.00069 -0.00525 D13 -3.12327 -0.00002 0.00000 -0.00115 -0.00114 -3.12441 D14 0.01906 0.00003 0.00001 0.00128 0.00129 0.02035 D15 -3.11403 -0.00003 0.00010 -0.00203 -0.00193 -3.11596 D16 -3.13575 0.00002 -0.00003 0.00130 0.00127 -3.13448 D17 0.01435 -0.00004 0.00006 -0.00201 -0.00195 0.01239 D18 -0.00571 -0.00002 -0.00001 -0.00099 -0.00100 -0.00671 D19 3.10425 -0.00002 0.00006 -0.00128 -0.00121 3.10303 D20 3.12719 0.00005 -0.00010 0.00241 0.00230 3.12950 D21 -0.04603 0.00004 -0.00002 0.00212 0.00209 -0.04394 D22 -0.01287 -0.00001 -0.00000 -0.00012 -0.00012 -0.01299 D23 3.10147 0.00006 -0.00004 0.00310 0.00306 3.10453 D24 -3.12419 0.00001 -0.00007 0.00022 0.00014 -3.12405 D25 -0.00985 0.00007 -0.00011 0.00344 0.00333 -0.00653 D26 2.10282 -0.00035 -0.00103 0.02451 0.02332 2.12614 D27 -0.24566 0.00088 0.00055 0.01467 0.01537 -0.23029 D28 -1.07093 -0.00034 -0.00095 0.02428 0.02317 -1.04776 D29 2.86377 0.00090 0.00063 0.01444 0.01522 2.87900 D30 0.01817 0.00002 0.00001 0.00094 0.00095 0.01913 D31 3.13633 0.00003 -0.00000 0.00142 0.00142 3.13775 D32 -3.09618 -0.00004 0.00005 -0.00225 -0.00221 -3.09838 D33 0.02198 -0.00003 0.00003 -0.00177 -0.00174 0.02024 D34 0.75664 0.00062 0.00238 0.02703 0.02940 0.78604 D35 2.86305 0.00090 0.00106 0.03044 0.03149 2.89454 D36 -1.30905 -0.00014 0.00016 0.02172 0.02181 -1.28724 D37 -3.11833 0.00015 0.00278 0.02763 0.03039 -3.08794 D38 -1.01192 0.00042 0.00145 0.03103 0.03247 -0.97945 D39 1.09916 -0.00062 0.00056 0.02231 0.02280 1.12196 D40 -2.88034 -0.00051 -0.00106 -0.02504 -0.02614 -2.90648 D41 -0.79456 -0.00029 -0.00241 -0.01949 -0.02190 -0.81645 D42 1.28699 0.00039 -0.00019 -0.01557 -0.01572 1.27127 D43 1.00654 -0.00039 -0.00142 -0.02828 -0.02971 0.97683 D44 3.09232 -0.00016 -0.00276 -0.02272 -0.02547 3.06685 D45 -1.10932 0.00051 -0.00054 -0.01880 -0.01928 -1.12860 D46 3.05967 -0.00055 -0.00427 -0.00201 -0.00645 3.05322 D47 -1.10842 -0.00142 0.00205 -0.02170 -0.01976 -1.12818 D48 1.01730 -0.00180 0.00376 -0.02595 -0.02232 0.99499 D49 -1.11926 0.00048 -0.00456 0.00438 -0.00025 -1.11952 D50 0.99583 -0.00039 0.00177 -0.01531 -0.01357 0.98226 D51 3.12155 -0.00077 0.00348 -0.01956 -0.01612 3.10543 D52 0.93120 0.00049 -0.00406 0.00276 -0.00135 0.92985 D53 3.04629 -0.00038 0.00227 -0.01692 -0.01467 3.03163 D54 -1.11117 -0.00076 0.00398 -0.02117 -0.01722 -1.12839 D55 -0.99872 -0.00056 -0.00626 -0.01148 -0.01776 -1.01648 D56 -3.09880 -0.00047 -0.00453 -0.01984 -0.02436 -3.12316 D57 1.14721 -0.00257 -0.00200 -0.03818 -0.04048 1.10673 D58 1.00246 0.00049 0.00632 0.01228 0.01865 1.02111 D59 3.10343 0.00043 0.00447 0.02029 0.02473 3.12816 D60 -1.14444 0.00259 0.00202 0.03968 0.04204 -1.10240 D61 -1.01936 0.00184 -0.00387 0.02256 0.01881 -1.00056 D62 -3.10188 0.00075 -0.00359 0.01388 0.01032 -3.09156 D63 1.13055 0.00078 -0.00408 0.01638 0.01231 1.14286 D64 -3.06409 0.00055 0.00424 -0.00094 0.00346 -3.06063 D65 1.13659 -0.00054 0.00453 -0.00962 -0.00503 1.13156 D66 -0.91418 -0.00050 0.00403 -0.00713 -0.00304 -0.91721 D67 1.10923 0.00144 -0.00206 0.01796 0.01603 1.12526 D68 -0.97328 0.00035 -0.00177 0.00928 0.00754 -0.96574 D69 -3.02404 0.00038 -0.00227 0.01178 0.00953 -3.01451 Item Value Threshold Converged? Maximum Force 0.009972 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.088545 0.001800 NO RMS Displacement 0.021080 0.001200 NO Predicted change in Energy=-1.050932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003122 0.002202 -0.014087 2 8 0 -0.006716 0.011440 1.402212 3 6 0 1.201582 0.005515 2.046223 4 6 0 2.446671 -0.015166 1.417004 5 6 0 3.620128 -0.010454 2.182242 6 6 0 3.579036 -0.009524 3.580620 7 6 0 2.311839 -0.005120 4.198005 8 6 0 1.146577 0.013561 3.449078 9 1 0 0.173370 0.013287 3.930441 10 1 0 2.248141 -0.039398 5.282048 11 7 0 4.743999 -0.050646 4.391746 12 6 0 4.926445 1.058891 5.335282 13 1 0 3.984962 1.267508 5.851705 14 6 0 6.001357 0.700399 6.351373 15 1 0 6.214683 1.549172 7.008295 16 1 0 5.665226 -0.150799 6.963668 17 8 0 7.227718 0.376566 5.711849 18 6 0 7.051731 -0.707011 4.811606 19 6 0 6.007514 -0.389565 3.747251 20 1 0 5.865244 -1.266976 3.106223 21 1 0 6.388308 0.434371 3.114078 22 1 0 8.029598 -0.884263 4.353522 23 1 0 6.748894 -1.607641 5.367557 24 1 0 5.227800 1.982295 4.806553 25 1 0 4.572610 -0.002464 1.662492 26 1 0 2.527552 -0.022473 0.335751 27 1 0 -1.051654 0.007460 -0.318439 28 1 0 0.496768 0.890413 -0.424440 29 1 0 0.484505 -0.898115 -0.412738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416334 0.000000 3 C 2.386671 1.369222 0.000000 4 C 2.837219 2.453576 1.395203 0.000000 5 C 4.236976 3.709842 2.422421 1.400933 0.000000 6 C 5.074831 4.195654 2.829644 2.442031 1.398982 7 C 4.806331 3.632138 2.421353 2.784285 2.403113 8 C 3.649034 2.349414 1.403956 2.412550 2.779192 9 H 3.948491 2.534635 2.146523 3.389112 3.864830 10 H 5.754907 4.487770 3.401156 3.870215 3.389983 11 N 6.476830 5.613418 4.248924 3.758732 2.479236 12 C 7.350712 6.395487 5.079578 4.759808 3.576538 13 H 7.205091 6.108125 4.880730 4.866021 3.902724 14 C 8.778401 7.814460 6.484984 6.123383 4.853578 15 H 9.506212 8.514610 7.220541 6.921531 5.696923 16 H 8.991253 7.945252 6.643027 6.414278 5.202322 17 O 9.231010 8.428720 7.063201 6.438754 5.061879 18 C 8.576786 7.871583 6.509937 5.762686 4.378886 19 C 7.101330 6.467687 5.113372 4.271981 2.879686 20 H 6.766451 6.246432 4.948997 4.013368 2.733703 21 H 7.128994 6.633678 5.312849 4.314932 2.954489 22 H 9.186208 8.607837 7.262034 6.367695 4.992136 23 H 8.783132 7.998978 6.663798 6.054087 4.741984 24 H 7.383893 6.547821 5.266642 4.818046 3.666424 25 H 4.873219 4.586738 3.392808 2.140103 1.085092 26 H 2.554860 2.749728 2.164416 1.084298 2.145552 27 H 1.091823 2.013095 3.266298 3.905196 5.298988 28 H 1.098725 2.088719 2.717348 2.830744 4.166741 29 H 1.098760 2.088691 2.716106 2.824474 4.165813 6 7 8 9 10 6 C 0.000000 7 C 1.409599 0.000000 8 C 2.436123 1.385307 0.000000 9 H 3.423661 2.155222 1.085745 0.000000 10 H 2.160331 1.086454 2.139165 2.476750 0.000000 11 N 1.420126 2.440289 3.719435 4.594295 2.649919 12 C 2.456798 3.043301 4.351768 5.065431 2.895235 13 H 2.636933 2.674631 3.924466 4.448884 2.247012 14 C 3.748160 4.329814 5.697715 6.348107 3.972076 15 H 4.596208 5.054280 6.380582 6.951949 4.608356 16 H 3.977079 4.349174 5.726914 6.275976 3.810082 17 O 4.243122 5.157836 6.498630 7.284862 5.015371 18 C 3.749857 4.830708 6.102996 6.971882 4.872525 19 C 2.463677 3.742859 4.886730 5.850905 4.075672 20 H 2.651978 3.925679 4.901341 5.892015 4.395975 21 H 2.882137 4.240949 5.269256 6.282454 4.697397 22 H 4.601092 5.787041 7.000006 7.918644 5.916182 23 H 3.974308 4.860390 6.139611 6.923166 4.766915 24 H 2.861587 3.580918 4.730226 5.494709 3.632039 25 H 2.160198 3.397045 3.863916 4.949460 4.301826 26 H 3.411005 3.868312 3.406053 4.297121 4.954211 27 H 6.053614 5.631297 4.361931 4.421957 6.500484 28 H 5.133300 5.046132 4.024333 4.454091 6.041180 29 H 5.129583 5.039398 4.022824 4.448670 6.023154 11 12 13 14 15 11 N 0.000000 12 C 1.467861 0.000000 13 H 2.108352 1.093894 0.000000 14 C 2.446457 1.521970 2.153399 0.000000 15 H 3.401272 2.167696 2.527585 1.094289 0.000000 16 H 2.733764 2.158886 2.464009 1.101103 1.787119 17 O 2.845003 2.429656 3.365829 1.420500 2.020400 18 C 2.435718 2.812381 3.792836 2.335588 3.258290 19 C 1.458324 2.405946 3.356387 2.823032 3.799477 20 H 2.095046 3.355548 4.182911 3.797379 4.824827 21 H 2.138091 2.731450 3.736950 3.271175 4.054362 22 H 3.389917 3.790681 4.820140 3.258270 4.032783 23 H 2.719567 3.229977 4.017487 2.617968 3.597620 24 H 2.130488 1.105913 1.774235 2.151305 2.451367 25 H 2.735055 3.839408 4.416748 4.951862 5.803583 26 H 4.622178 5.649720 5.849260 6.984094 7.783819 27 H 7.468522 8.295042 8.063864 9.731984 10.433482 28 H 6.490009 7.268068 7.190250 8.732024 9.400748 29 H 6.476462 7.523325 7.495757 8.873787 9.689988 16 17 18 19 20 16 H 0.000000 17 O 2.070397 0.000000 18 C 2.619759 1.419700 0.000000 19 C 3.243379 2.436288 1.524471 0.000000 20 H 4.020664 3.368509 2.151661 1.095905 0.000000 21 H 3.960381 2.730635 2.150462 1.106699 1.779954 22 H 3.597372 2.019345 1.094296 2.168205 2.527183 23 H 2.417497 2.069996 1.100875 2.158413 2.451637 24 H 3.065057 2.719853 3.249479 2.712157 3.722259 25 H 5.414635 4.857011 4.069318 2.560277 2.313926 26 H 7.334217 7.152148 6.400786 4.887046 4.512703 27 H 9.908108 10.249323 9.617312 8.155938 7.822786 28 H 9.076409 9.122706 8.540227 7.029201 6.777938 29 H 9.044872 9.198168 8.393971 6.933091 6.439836 21 22 23 24 25 21 H 0.000000 22 H 2.443123 0.000000 23 H 3.062353 1.786545 0.000000 24 H 2.570471 4.033914 3.939047 0.000000 25 H 2.365309 4.468778 4.586972 3.775402 0.000000 26 H 4.778414 6.867144 6.756594 5.594506 2.437807 27 H 8.204722 10.251416 9.787117 8.342485 5.962930 28 H 6.887621 9.095159 8.881249 7.137097 4.665297 29 H 7.004915 8.924453 8.553234 7.618176 4.671335 26 27 28 29 26 H 0.000000 27 H 3.638623 0.000000 28 H 2.352729 1.785624 0.000000 29 H 2.345427 1.785705 1.788608 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989769 -0.668014 0.235922 2 8 0 4.166608 0.439461 -0.083308 3 6 0 2.810055 0.253965 -0.072301 4 6 0 2.166413 -0.947900 0.224076 5 6 0 0.767203 -1.016376 0.212506 6 6 0 -0.014854 0.096190 -0.115721 7 6 0 0.654037 1.297021 -0.428069 8 6 0 2.036510 1.379816 -0.396619 9 1 0 2.546103 2.306691 -0.641692 10 1 0 0.074487 2.168189 -0.720592 11 7 0 -1.432805 0.055994 -0.183216 12 6 0 -2.158252 0.984431 0.692198 13 1 0 -1.699970 1.976556 0.644560 14 6 0 -3.614839 1.069944 0.259261 15 1 0 -4.191864 1.687824 0.954054 16 1 0 -3.678123 1.509499 -0.748317 17 8 0 -4.229856 -0.210508 0.263469 18 6 0 -3.535532 -1.101942 -0.596070 19 6 0 -2.074724 -1.253446 -0.187293 20 1 0 -1.563967 -1.906927 -0.903602 21 1 0 -2.034867 -1.741899 0.804982 22 1 0 -4.058144 -2.060874 -0.526729 23 1 0 -3.591789 -0.738391 -1.633659 24 1 0 -2.117222 0.649019 1.745222 25 1 0 0.296635 -1.959321 0.471050 26 1 0 2.731400 -1.837779 0.478257 27 1 0 6.018547 -0.308814 0.167607 28 1 0 4.801417 -1.033289 1.254889 29 1 0 4.848259 -1.496202 -0.472142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4240239 0.2932848 0.2705014 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 885.3486493360 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/546964/Gau-9418.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001302 -0.000046 -0.000116 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.365878772 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009970 0.000010064 0.000043080 2 8 -0.000171889 -0.000010903 -0.000123289 3 6 0.000101058 0.000000008 0.000069471 4 6 -0.000069333 0.000016763 0.000093661 5 6 0.000100194 -0.000252320 -0.000409640 6 6 0.000504516 0.000595447 0.000226525 7 6 -0.000213677 0.000233699 0.000027335 8 6 0.000027675 -0.000051099 -0.000099577 9 1 -0.000034102 -0.000002274 -0.000036060 10 1 -0.000097597 -0.000017796 -0.000156534 11 7 0.000248902 -0.000924465 0.000451271 12 6 -0.001861659 0.001781498 -0.000525045 13 1 0.000145171 -0.000537345 -0.000239653 14 6 0.002353939 -0.000409182 0.001392141 15 1 -0.000697516 0.000129716 0.000169790 16 1 -0.000989677 -0.000370963 0.000833548 17 8 0.000727334 0.001093074 -0.000361413 18 6 0.002029887 0.000108328 0.001776247 19 6 -0.000138577 0.000030444 -0.002350547 20 1 -0.000543386 0.000166267 0.000366856 21 1 -0.000300529 0.000158682 -0.000218648 22 1 -0.000232458 -0.000509178 -0.000484047 23 1 -0.000288762 -0.001294766 -0.000168075 24 1 -0.000298520 0.000016613 -0.000360080 25 1 -0.000250752 0.000027041 0.000084538 26 1 -0.000047770 0.000012161 -0.000003009 27 1 -0.000008472 0.000000594 0.000003598 28 1 0.000010945 0.000002139 -0.000001229 29 1 0.000005024 -0.000002250 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353939 RMS 0.000656164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257177 RMS 0.000394726 Search for a local minimum. Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-03 DEPred=-1.05D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8828D-01 Trust test= 9.63D-01 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.00842 0.01131 0.01404 0.01483 Eigenvalues --- 0.01767 0.01834 0.02016 0.02079 0.02085 Eigenvalues --- 0.02088 0.02096 0.02117 0.02123 0.02149 Eigenvalues --- 0.02193 0.03144 0.04399 0.05000 0.05049 Eigenvalues --- 0.05542 0.05749 0.06247 0.06338 0.08659 Eigenvalues --- 0.08937 0.09017 0.09239 0.10030 0.10639 Eigenvalues --- 0.10697 0.11380 0.11437 0.13225 0.15761 Eigenvalues --- 0.15994 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16617 0.19104 0.22001 Eigenvalues --- 0.22488 0.22971 0.24037 0.24934 0.25000 Eigenvalues --- 0.25000 0.25411 0.27853 0.28273 0.31669 Eigenvalues --- 0.32693 0.32775 0.33807 0.33810 0.33919 Eigenvalues --- 0.33974 0.34029 0.34202 0.34358 0.34590 Eigenvalues --- 0.34609 0.34956 0.35259 0.35297 0.35467 Eigenvalues --- 0.35476 0.36099 0.41341 0.41658 0.42395 Eigenvalues --- 0.43101 0.44746 0.45347 0.46001 0.47518 Eigenvalues --- 0.50927 RFO step: Lambda=-1.29027062D-04 EMin= 6.08366021D-03 Quartic linear search produced a step of 0.00697. Iteration 1 RMS(Cart)= 0.00983648 RMS(Int)= 0.00004428 Iteration 2 RMS(Cart)= 0.00005868 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67648 -0.00004 0.00000 -0.00009 -0.00009 2.67640 R2 2.06325 0.00001 -0.00000 0.00002 0.00002 2.06326 R3 2.07629 0.00001 -0.00000 0.00002 0.00002 2.07631 R4 2.07636 0.00000 -0.00000 0.00001 0.00001 2.07637 R5 2.58745 0.00019 -0.00000 0.00034 0.00034 2.58779 R6 2.63655 -0.00011 0.00000 -0.00026 -0.00025 2.63630 R7 2.65309 -0.00016 0.00000 -0.00039 -0.00039 2.65270 R8 2.64738 0.00011 -0.00000 0.00023 0.00023 2.64761 R9 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R10 2.64369 0.00040 -0.00001 0.00086 0.00085 2.64454 R11 2.05053 -0.00026 0.00001 -0.00070 -0.00070 2.04983 R12 2.66376 0.00034 -0.00001 0.00076 0.00075 2.66451 R13 2.68365 0.00030 -0.00002 0.00067 0.00065 2.68430 R14 2.61785 0.00009 0.00000 0.00017 0.00017 2.61802 R15 2.05310 -0.00015 0.00000 -0.00041 -0.00041 2.05269 R16 2.05176 0.00001 -0.00000 0.00004 0.00004 2.05180 R17 2.77386 0.00032 0.00005 0.00137 0.00142 2.77528 R18 2.75583 0.00038 0.00006 0.00151 0.00157 2.75741 R19 2.06716 -0.00034 0.00001 -0.00093 -0.00092 2.06624 R20 2.87611 0.00226 0.00002 0.00736 0.00738 2.88348 R21 2.08987 0.00010 -0.00001 0.00026 0.00025 2.09013 R22 2.06791 0.00007 0.00002 0.00015 0.00017 2.06808 R23 2.08078 0.00105 0.00004 0.00311 0.00315 2.08394 R24 2.68436 0.00141 -0.00034 0.00148 0.00114 2.68549 R25 2.68284 0.00148 -0.00035 0.00174 0.00140 2.68424 R26 2.88083 0.00222 0.00002 0.00716 0.00718 2.88801 R27 2.06792 0.00008 0.00002 0.00018 0.00020 2.06812 R28 2.08035 0.00105 0.00004 0.00312 0.00316 2.08351 R29 2.07096 -0.00028 0.00001 -0.00076 -0.00075 2.07021 R30 2.09136 0.00014 -0.00001 0.00036 0.00036 2.09171 A1 1.85072 -0.00001 -0.00000 -0.00004 -0.00004 1.85068 A2 1.94911 -0.00000 -0.00000 -0.00002 -0.00002 1.94909 A3 1.94903 -0.00000 -0.00000 -0.00002 -0.00002 1.94901 A4 1.90597 0.00001 0.00000 0.00006 0.00006 1.90603 A5 1.90605 0.00001 0.00000 0.00004 0.00004 1.90609 A6 1.90178 -0.00000 0.00000 -0.00002 -0.00002 1.90176 A7 2.05790 0.00001 0.00000 0.00005 0.00005 2.05796 A8 2.18397 0.00006 -0.00000 0.00031 0.00030 2.18427 A9 2.02126 0.00001 -0.00000 0.00013 0.00013 2.02139 A10 2.07794 -0.00007 0.00000 -0.00044 -0.00044 2.07750 A11 2.09568 0.00012 -0.00000 0.00041 0.00041 2.09608 A12 2.11342 -0.00011 0.00000 -0.00050 -0.00050 2.11292 A13 2.07401 -0.00001 0.00000 0.00009 0.00010 2.07411 A14 2.11928 0.00009 -0.00001 0.00046 0.00045 2.11973 A15 2.06422 -0.00009 0.00002 -0.00050 -0.00048 2.06373 A16 2.09967 0.00000 -0.00001 0.00004 0.00003 2.09970 A17 2.05353 -0.00040 0.00003 -0.00134 -0.00132 2.05222 A18 2.14934 0.00014 -0.00002 0.00039 0.00037 2.14970 A19 2.07988 0.00026 -0.00000 0.00093 0.00093 2.08081 A20 2.11699 0.00015 -0.00002 0.00063 0.00062 2.11761 A21 2.08245 0.00004 0.00000 0.00033 0.00033 2.08278 A22 2.08349 -0.00018 0.00001 -0.00099 -0.00098 2.08252 A23 2.10269 0.00010 -0.00000 0.00031 0.00031 2.10300 A24 2.06931 -0.00010 0.00000 -0.00044 -0.00044 2.06886 A25 2.11097 -0.00000 0.00000 0.00015 0.00015 2.11111 A26 2.03445 -0.00048 -0.00001 -0.00441 -0.00441 2.03003 A27 2.05449 -0.00021 -0.00004 -0.00335 -0.00339 2.05110 A28 1.93057 0.00054 0.00007 0.00382 0.00387 1.93444 A29 1.91840 -0.00014 0.00004 -0.00424 -0.00420 1.91419 A30 1.91652 -0.00010 0.00000 -0.00051 -0.00052 1.91601 A31 1.93660 -0.00026 -0.00000 -0.00099 -0.00099 1.93560 A32 1.91516 0.00007 -0.00001 -0.00050 -0.00051 1.91465 A33 1.87653 0.00004 0.00002 0.00171 0.00173 1.87826 A34 1.90012 0.00041 -0.00005 0.00465 0.00459 1.90471 A35 1.93453 -0.00049 0.00000 -0.00400 -0.00400 1.93053 A36 1.91530 -0.00033 -0.00015 -0.00303 -0.00319 1.91211 A37 1.94214 -0.00023 -0.00005 -0.00121 -0.00126 1.94088 A38 1.90211 -0.00005 0.00000 -0.00214 -0.00216 1.89995 A39 1.85333 0.00063 0.00011 0.00381 0.00392 1.85725 A40 1.91523 0.00052 0.00009 0.00685 0.00695 1.92218 A41 1.93100 -0.00004 0.00022 -0.00026 -0.00005 1.93095 A42 1.94840 -0.00029 -0.00006 -0.00187 -0.00194 1.94646 A43 1.85282 0.00066 0.00012 0.00405 0.00416 1.85698 A44 1.91589 0.00051 0.00010 0.00682 0.00692 1.92281 A45 1.93217 -0.00046 0.00000 -0.00366 -0.00366 1.92851 A46 1.91189 -0.00031 -0.00015 -0.00288 -0.00303 1.90886 A47 1.90150 -0.00007 0.00001 -0.00220 -0.00222 1.89928 A48 1.91061 -0.00007 0.00001 -0.00017 -0.00017 1.91044 A49 1.90932 -0.00029 0.00005 -0.00537 -0.00532 1.90400 A50 1.95837 -0.00022 -0.00001 -0.00100 -0.00101 1.95736 A51 1.90773 0.00023 -0.00000 0.00151 0.00150 1.90923 A52 1.89525 0.00032 -0.00005 0.00357 0.00351 1.89876 A53 1.88187 0.00004 0.00002 0.00161 0.00161 1.88348 D1 3.14013 0.00000 0.00000 0.00024 0.00024 3.14037 D2 -1.06870 0.00001 0.00000 0.00028 0.00028 -1.06841 D3 1.06571 0.00000 0.00000 0.00023 0.00023 1.06594 D4 -0.00541 -0.00001 -0.00000 -0.00030 -0.00030 -0.00571 D5 -3.14038 -0.00001 -0.00000 -0.00048 -0.00048 -3.14086 D6 3.13426 0.00001 -0.00000 0.00025 0.00025 3.13451 D7 0.00621 0.00000 -0.00000 0.00009 0.00008 0.00629 D8 -0.01415 0.00001 -0.00000 0.00044 0.00043 -0.01372 D9 3.14098 0.00001 -0.00000 0.00027 0.00027 3.14125 D10 3.13015 0.00002 -0.00000 0.00075 0.00075 3.13090 D11 0.01099 0.00001 -0.00001 0.00026 0.00026 0.01124 D12 -0.00525 0.00001 -0.00000 0.00059 0.00058 -0.00467 D13 -3.12441 0.00000 -0.00001 0.00010 0.00009 -3.12432 D14 0.02035 -0.00002 0.00001 -0.00103 -0.00102 0.01934 D15 -3.11596 0.00000 -0.00001 0.00012 0.00010 -3.11586 D16 -3.13448 -0.00002 0.00001 -0.00087 -0.00086 -3.13533 D17 0.01239 0.00001 -0.00001 0.00028 0.00026 0.01266 D18 -0.00671 0.00001 -0.00001 0.00058 0.00057 -0.00614 D19 3.10303 -0.00000 -0.00001 -0.00027 -0.00028 3.10276 D20 3.12950 -0.00001 0.00002 -0.00059 -0.00057 3.12892 D21 -0.04394 -0.00003 0.00001 -0.00144 -0.00142 -0.04537 D22 -0.01299 0.00001 -0.00000 0.00046 0.00046 -0.01254 D23 3.10453 -0.00002 0.00002 -0.00084 -0.00082 3.10371 D24 -3.12405 0.00003 0.00000 0.00128 0.00128 -3.12277 D25 -0.00653 -0.00000 0.00002 -0.00002 0.00000 -0.00652 D26 2.12614 0.00021 0.00016 0.01063 0.01081 2.13695 D27 -0.23029 0.00016 0.00011 0.01385 0.01395 -0.21634 D28 -1.04776 0.00019 0.00016 0.00973 0.00990 -1.03785 D29 2.87900 0.00013 0.00011 0.01295 0.01305 2.89205 D30 0.01913 -0.00002 0.00001 -0.00104 -0.00103 0.01809 D31 3.13775 -0.00001 0.00001 -0.00055 -0.00054 3.13722 D32 -3.09838 0.00000 -0.00002 0.00024 0.00023 -3.09816 D33 0.02024 0.00002 -0.00001 0.00074 0.00072 0.02096 D34 0.78604 0.00013 0.00020 0.01398 0.01418 0.80023 D35 2.89454 0.00006 0.00022 0.01034 0.01057 2.90511 D36 -1.28724 0.00034 0.00015 0.01518 0.01533 -1.27191 D37 -3.08794 -0.00010 0.00021 0.00821 0.00842 -3.07952 D38 -0.97945 -0.00017 0.00023 0.00458 0.00480 -0.97464 D39 1.12196 0.00011 0.00016 0.00941 0.00956 1.13153 D40 -2.90648 -0.00015 -0.00018 -0.01024 -0.01043 -2.91691 D41 -0.81645 -0.00008 -0.00015 -0.01176 -0.01192 -0.82837 D42 1.27127 -0.00036 -0.00011 -0.01398 -0.01409 1.25719 D43 0.97683 0.00021 -0.00021 -0.00396 -0.00416 0.97267 D44 3.06685 0.00027 -0.00018 -0.00548 -0.00565 3.06120 D45 -1.12860 -0.00001 -0.00013 -0.00769 -0.00782 -1.13642 D46 3.05322 0.00023 -0.00004 0.00009 0.00004 3.05326 D47 -1.12818 -0.00036 -0.00014 -0.00711 -0.00724 -1.13543 D48 0.99499 -0.00008 -0.00016 -0.00133 -0.00148 0.99350 D49 -1.11952 0.00003 -0.00000 -0.00580 -0.00581 -1.12532 D50 0.98226 -0.00056 -0.00009 -0.01299 -0.01308 0.96918 D51 3.10543 -0.00028 -0.00011 -0.00721 -0.00733 3.09811 D52 0.92985 0.00036 -0.00001 -0.00132 -0.00133 0.92851 D53 3.03163 -0.00023 -0.00010 -0.00852 -0.00861 3.02301 D54 -1.12839 0.00005 -0.00012 -0.00273 -0.00285 -1.13124 D55 -1.01648 -0.00015 -0.00012 -0.00537 -0.00549 -1.02197 D56 -3.12316 0.00019 -0.00017 -0.00221 -0.00236 -3.12552 D57 1.10673 -0.00037 -0.00028 -0.00534 -0.00563 1.10110 D58 1.02111 0.00014 0.00013 0.00541 0.00554 1.02665 D59 3.12816 -0.00017 0.00017 0.00244 0.00260 3.13076 D60 -1.10240 0.00037 0.00029 0.00561 0.00592 -1.09648 D61 -1.00056 0.00009 0.00013 0.00077 0.00091 -0.99965 D62 -3.09156 0.00034 0.00007 0.00651 0.00659 -3.08497 D63 1.14286 -0.00003 0.00009 0.00171 0.00179 1.14465 D64 -3.06063 -0.00026 0.00002 -0.00071 -0.00068 -3.06131 D65 1.13156 -0.00000 -0.00004 0.00503 0.00500 1.13656 D66 -0.91721 -0.00037 -0.00002 0.00022 0.00020 -0.91701 D67 1.12526 0.00033 0.00011 0.00618 0.00628 1.13154 D68 -0.96574 0.00058 0.00005 0.01192 0.01197 -0.95377 D69 -3.01451 0.00022 0.00007 0.00711 0.00717 -3.00734 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.044461 0.001800 NO RMS Displacement 0.009839 0.001200 NO Predicted change in Energy=-6.487755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000977 0.004095 -0.015958 2 8 0 -0.005674 0.018759 1.400246 3 6 0 1.202174 0.008940 2.045432 4 6 0 2.447749 -0.021031 1.417846 5 6 0 3.620728 -0.019837 2.184052 6 6 0 3.579181 -0.012059 3.582845 7 6 0 2.310661 0.002243 4.198268 8 6 0 1.146198 0.023236 3.447992 9 1 0 0.172421 0.030093 3.928198 10 1 0 2.244636 -0.027301 5.282095 11 7 0 4.743584 -0.056758 4.395188 12 6 0 4.919805 1.052056 5.341922 13 1 0 3.978167 1.243980 5.863481 14 6 0 6.005797 0.699183 6.354045 15 1 0 6.211359 1.550015 7.010928 16 1 0 5.674076 -0.153968 6.969023 17 8 0 7.231205 0.387425 5.705419 18 6 0 7.060033 -0.700309 4.808101 19 6 0 6.006758 -0.389899 3.745150 20 1 0 5.861319 -1.270052 3.109294 21 1 0 6.377311 0.434386 3.106053 22 1 0 8.035201 -0.872964 4.342315 23 1 0 6.764754 -1.606932 5.361679 24 1 0 5.204959 1.980780 4.813247 25 1 0 4.573063 -0.019011 1.664743 26 1 0 2.529311 -0.033115 0.336690 27 1 0 -1.049237 0.013959 -0.321169 28 1 0 0.504172 0.887962 -0.429261 29 1 0 0.482030 -0.900411 -0.410746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416288 0.000000 3 C 2.386823 1.369401 0.000000 4 C 2.837726 2.453809 1.395070 0.000000 5 C 4.237614 3.710342 2.422695 1.401054 0.000000 6 C 5.076336 4.197127 2.830944 2.442834 1.399432 7 C 4.806598 3.632438 2.421465 2.783897 2.402880 8 C 3.649017 2.349487 1.403749 2.411946 2.778975 9 H 3.948052 2.534243 2.146077 3.388450 3.864629 10 H 5.754401 4.487178 3.400592 3.869588 3.389919 11 N 6.478641 5.615233 4.250560 3.759881 2.480180 12 C 7.349776 6.392563 5.076980 4.760352 3.578924 13 H 7.206852 6.106769 4.879443 4.868891 3.906814 14 C 8.783019 7.819264 6.489636 6.127354 4.857405 15 H 9.505794 8.513284 7.219626 6.922103 5.698643 16 H 9.001177 7.956172 6.653285 6.422026 5.208664 17 O 9.229602 8.428692 7.063142 6.436735 5.059785 18 C 8.580537 7.877484 6.515358 5.764409 4.379212 19 C 7.098877 6.466445 5.111961 4.268366 2.875258 20 H 6.764404 6.245277 4.947247 4.009178 2.727518 21 H 7.114398 6.620047 5.299808 4.301035 2.941963 22 H 9.183896 8.608520 7.262485 6.363798 4.987333 23 H 8.791446 8.010900 6.674641 6.058501 4.743531 24 H 7.370908 6.530605 5.250833 4.810218 3.664003 25 H 4.873103 4.586526 3.392433 2.139608 1.084723 26 H 2.555016 2.749545 2.163992 1.084296 2.145720 27 H 1.091832 2.013036 3.266446 3.905676 5.299608 28 H 1.098733 2.088672 2.717350 2.831177 4.167304 29 H 1.098765 2.088641 2.716310 2.825086 4.166512 6 7 8 9 10 6 C 0.000000 7 C 1.409997 0.000000 8 C 2.436973 1.385399 0.000000 9 H 3.424479 2.155408 1.085765 0.000000 10 H 2.160715 1.086238 2.138470 2.475966 0.000000 11 N 1.420470 2.441593 3.720856 4.595776 2.651832 12 C 2.454377 3.036064 4.345751 5.057734 2.885328 13 H 2.634032 2.663723 3.917251 4.438754 2.226947 14 C 3.751517 4.334412 5.702434 6.353006 3.977837 15 H 4.595671 5.051940 6.378199 6.948536 4.605614 16 H 3.984335 4.360510 5.738532 6.288776 3.823981 17 O 4.242898 5.160583 6.500455 7.287841 5.021659 18 C 3.753834 4.839629 6.111208 6.981899 4.885249 19 C 2.462161 3.744359 4.887129 5.852297 4.080102 20 H 2.648575 3.925782 4.900987 5.892753 4.398395 21 H 2.873356 4.232886 5.258375 6.272163 4.693326 22 H 4.601529 5.792848 7.004381 7.925295 5.926969 23 H 3.981927 4.876670 6.155308 6.942159 4.788844 24 H 2.851044 3.559462 4.708444 5.469454 3.607731 25 H 2.160316 3.396714 3.863310 4.948867 4.301961 26 H 3.411773 3.867925 3.405346 4.296261 4.953595 27 H 6.055101 5.631550 4.361948 4.421519 6.499836 28 H 5.134463 5.045981 4.024057 4.453475 6.040406 29 H 5.131305 5.040009 4.022947 4.448385 6.023084 11 12 13 14 15 11 N 0.000000 12 C 1.468614 0.000000 13 H 2.105628 1.093409 0.000000 14 C 2.449846 1.525873 2.156094 0.000000 15 H 3.402672 2.168330 2.529316 1.094380 0.000000 16 H 2.738593 2.161221 2.460201 1.102771 1.787173 17 O 2.846446 2.432371 3.367629 1.421102 2.023872 18 C 2.439383 2.817148 3.793678 2.336650 3.261389 19 C 1.459157 2.410473 3.357391 2.827089 3.804002 20 H 2.091635 3.356078 4.177579 3.798311 4.826806 21 H 2.138260 2.739517 3.743628 3.279877 4.064507 22 H 3.391714 3.796130 4.822336 3.261469 4.039644 23 H 2.724385 3.236425 4.018032 2.622779 3.604523 24 H 2.130540 1.106047 1.775074 2.158215 2.455239 25 H 2.736025 3.845655 4.424755 4.955611 5.807543 26 H 4.623308 5.651939 5.854535 6.987902 7.785193 27 H 7.470328 8.293232 8.064591 9.736607 10.432418 28 H 6.491565 7.268514 7.196804 8.735946 9.400356 29 H 6.478396 7.523242 7.495820 8.878801 9.690771 16 17 18 19 20 16 H 0.000000 17 O 2.077126 0.000000 18 C 2.624681 1.420438 0.000000 19 C 3.249569 2.438474 1.528270 0.000000 20 H 4.022215 3.371006 2.155799 1.095506 0.000000 21 H 3.970295 2.736429 2.156528 1.106888 1.780833 22 H 3.604367 2.023127 1.094403 2.168995 2.530570 23 H 2.425745 2.076823 1.102545 2.160763 2.450086 24 H 3.069950 2.727714 3.260302 2.720998 3.728561 25 H 5.419025 4.853655 4.065697 2.553651 2.304655 26 H 7.341117 7.148979 6.400477 4.882370 4.507729 27 H 9.918570 10.248168 9.621842 8.153840 7.821287 28 H 9.085600 9.117993 8.540016 7.024036 6.773287 29 H 9.054034 9.198769 8.399199 6.932151 6.439260 21 22 23 24 25 21 H 0.000000 22 H 2.446653 0.000000 23 H 3.066748 1.786574 0.000000 24 H 2.584619 4.046715 3.950370 0.000000 25 H 2.353349 4.459263 4.581740 3.783059 0.000000 26 H 4.763930 6.860408 6.757692 5.590566 2.437385 27 H 8.190007 10.249962 9.796964 8.327399 5.962817 28 H 6.870075 9.087640 8.885627 7.125695 4.665118 29 H 6.993132 8.924278 8.561115 7.609036 4.671303 26 27 28 29 26 H 0.000000 27 H 3.638818 0.000000 28 H 2.352924 1.785677 0.000000 29 H 2.345682 1.785742 1.788606 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989523 -0.670120 0.238140 2 8 0 4.167286 0.438778 -0.078316 3 6 0 2.810484 0.253607 -0.070792 4 6 0 2.165601 -0.949027 0.219065 5 6 0 0.766289 -1.017265 0.204168 6 6 0 -0.015704 0.097112 -0.119964 7 6 0 0.655283 1.299056 -0.425247 8 6 0 2.037853 1.380854 -0.391525 9 1 0 2.548500 2.308466 -0.631655 10 1 0 0.077709 2.172085 -0.715319 11 7 0 -1.433838 0.057258 -0.190971 12 6 0 -2.155827 0.993540 0.680197 13 1 0 -1.699880 1.985075 0.613025 14 6 0 -3.619285 1.070443 0.255148 15 1 0 -4.189848 1.694856 0.949578 16 1 0 -3.687752 1.506850 -0.755280 17 8 0 -4.228684 -0.213198 0.275873 18 6 0 -3.540119 -1.108190 -0.585818 19 6 0 -2.072564 -1.254663 -0.185270 20 1 0 -1.562373 -1.904706 -0.904495 21 1 0 -2.020870 -1.739647 0.808369 22 1 0 -4.056279 -2.070120 -0.508447 23 1 0 -3.601083 -0.754664 -1.628366 24 1 0 -2.101695 0.671101 1.736815 25 1 0 0.295667 -1.961083 0.457834 26 1 0 2.730010 -1.840022 0.470598 27 1 0 6.018508 -0.310789 0.173561 28 1 0 4.798822 -1.039576 1.255170 29 1 0 4.849403 -1.495350 -0.473651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4205507 0.2932827 0.2703118 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 885.0687738257 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/546964/Gau-9418.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000839 -0.000067 0.000024 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.365952877 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0094 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 0.000014018 0.000006175 0.000049740 2 8 -0.000088074 -0.000009605 -0.000045023 3 6 0.000074649 0.000010549 -0.000028115 4 6 -0.000036075 0.000014055 0.000078252 5 6 -0.000041629 -0.000141198 -0.000103406 6 6 0.000171103 0.000330881 0.000052571 7 6 -0.000111246 0.000096580 -0.000118131 8 6 0.000072624 -0.000042666 0.000033322 9 1 0.000000866 0.000005731 0.000019054 10 1 -0.000132125 -0.000016785 -0.000039286 11 7 0.000175162 -0.000600367 0.000199084 12 6 -0.000536960 0.000568241 -0.000081544 13 1 0.000172513 -0.000112269 0.000088124 14 6 0.000266023 0.000079454 0.000090226 15 1 -0.000142431 -0.000010029 0.000020331 16 1 0.000003156 0.000055975 -0.000056967 17 8 0.000138741 -0.000185617 0.000277598 18 6 0.000226733 0.000082806 0.000058782 19 6 0.000035091 0.000119380 -0.000596346 20 1 -0.000031957 -0.000036090 0.000131742 21 1 -0.000034734 -0.000077146 0.000075525 22 1 -0.000084529 -0.000092821 -0.000063761 23 1 0.000020949 0.000068799 -0.000026070 24 1 -0.000044472 -0.000116403 0.000067569 25 1 -0.000108212 0.000002706 -0.000049600 26 1 0.000013244 0.000000022 -0.000010277 27 1 -0.000001238 0.000000888 -0.000004446 28 1 0.000006201 0.000001596 -0.000008534 29 1 0.000002610 -0.000002845 -0.000010412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600367 RMS 0.000156540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288970 RMS 0.000081931 Search for a local minimum. Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.41D-05 DEPred=-6.49D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 8.4853D-01 1.6970D-01 Trust test= 1.14D+00 RLast= 5.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00607 0.00824 0.01028 0.01350 0.01483 Eigenvalues --- 0.01762 0.01834 0.02017 0.02079 0.02085 Eigenvalues --- 0.02088 0.02096 0.02116 0.02123 0.02149 Eigenvalues --- 0.02193 0.03150 0.04428 0.05024 0.05110 Eigenvalues --- 0.05548 0.05621 0.06252 0.06422 0.08625 Eigenvalues --- 0.08949 0.09252 0.09358 0.10031 0.10639 Eigenvalues --- 0.10680 0.11301 0.11439 0.13228 0.15762 Eigenvalues --- 0.15933 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16604 0.19084 0.22000 Eigenvalues --- 0.22733 0.22986 0.23937 0.24933 0.25000 Eigenvalues --- 0.25002 0.25795 0.27857 0.28271 0.30684 Eigenvalues --- 0.32709 0.32819 0.33807 0.33810 0.33919 Eigenvalues --- 0.33974 0.34035 0.34275 0.34465 0.34590 Eigenvalues --- 0.34718 0.35241 0.35296 0.35413 0.35455 Eigenvalues --- 0.35495 0.35985 0.41288 0.41606 0.42400 Eigenvalues --- 0.43100 0.44745 0.45336 0.46001 0.47552 Eigenvalues --- 0.50915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.33475957D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41246 -0.41246 Iteration 1 RMS(Cart)= 0.00587987 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67640 -0.00003 -0.00004 -0.00004 -0.00008 2.67632 R2 2.06326 0.00000 0.00001 0.00000 0.00001 2.06327 R3 2.07631 0.00001 0.00001 0.00002 0.00002 2.07633 R4 2.07637 0.00001 0.00000 0.00002 0.00002 2.07639 R5 2.58779 0.00007 0.00014 0.00003 0.00017 2.58796 R6 2.63630 -0.00009 -0.00010 -0.00017 -0.00027 2.63603 R7 2.65270 -0.00005 -0.00016 -0.00001 -0.00018 2.65253 R8 2.64761 -0.00002 0.00009 -0.00012 -0.00003 2.64758 R9 2.04902 0.00001 -0.00000 0.00004 0.00004 2.04906 R10 2.64454 0.00017 0.00035 0.00017 0.00052 2.64506 R11 2.04983 -0.00007 -0.00029 0.00001 -0.00028 2.04955 R12 2.66451 0.00017 0.00031 0.00022 0.00053 2.66504 R13 2.68430 0.00025 0.00027 0.00044 0.00071 2.68501 R14 2.61802 -0.00007 0.00007 -0.00023 -0.00016 2.61786 R15 2.05269 -0.00003 -0.00017 0.00004 -0.00013 2.05256 R16 2.05180 0.00001 0.00002 0.00001 0.00003 2.05183 R17 2.77528 0.00029 0.00059 0.00058 0.00117 2.77644 R18 2.75741 0.00017 0.00065 0.00009 0.00075 2.75815 R19 2.06624 -0.00013 -0.00038 -0.00010 -0.00048 2.06576 R20 2.88348 0.00026 0.00304 -0.00141 0.00163 2.88512 R21 2.09013 -0.00014 0.00010 -0.00061 -0.00051 2.08962 R22 2.06808 -0.00002 0.00007 -0.00013 -0.00006 2.06802 R23 2.08394 -0.00008 0.00130 -0.00127 0.00003 2.08396 R24 2.68549 0.00015 0.00047 -0.00081 -0.00034 2.68515 R25 2.68424 0.00016 0.00058 -0.00089 -0.00032 2.68392 R26 2.88801 0.00025 0.00296 -0.00152 0.00144 2.88945 R27 2.06812 -0.00003 0.00008 -0.00018 -0.00009 2.06803 R28 2.08351 -0.00008 0.00130 -0.00127 0.00003 2.08354 R29 2.07021 -0.00004 -0.00031 0.00012 -0.00019 2.07002 R30 2.09171 -0.00011 0.00015 -0.00055 -0.00040 2.09132 A1 1.85068 0.00000 -0.00001 0.00004 0.00002 1.85070 A2 1.94909 0.00001 -0.00001 0.00005 0.00004 1.94913 A3 1.94901 0.00001 -0.00001 0.00007 0.00006 1.94907 A4 1.90603 -0.00000 0.00003 -0.00004 -0.00002 1.90601 A5 1.90609 -0.00001 0.00002 -0.00005 -0.00003 1.90606 A6 1.90176 -0.00001 -0.00001 -0.00007 -0.00007 1.90169 A7 2.05796 -0.00005 0.00002 -0.00026 -0.00024 2.05772 A8 2.18427 0.00002 0.00013 0.00004 0.00016 2.18444 A9 2.02139 0.00003 0.00006 0.00015 0.00020 2.02160 A10 2.07750 -0.00005 -0.00018 -0.00019 -0.00037 2.07713 A11 2.09608 0.00006 0.00017 0.00011 0.00028 2.09636 A12 2.11292 -0.00002 -0.00021 0.00014 -0.00007 2.11285 A13 2.07411 -0.00004 0.00004 -0.00025 -0.00021 2.07390 A14 2.11973 0.00007 0.00018 0.00026 0.00044 2.12017 A15 2.06373 -0.00013 -0.00020 -0.00075 -0.00095 2.06279 A16 2.09970 0.00006 0.00001 0.00049 0.00050 2.10021 A17 2.05222 -0.00023 -0.00054 -0.00054 -0.00109 2.05113 A18 2.14970 0.00006 0.00015 0.00007 0.00022 2.14993 A19 2.08081 0.00017 0.00038 0.00043 0.00081 2.08162 A20 2.11761 0.00009 0.00025 0.00029 0.00054 2.11815 A21 2.08278 0.00009 0.00014 0.00064 0.00077 2.08356 A22 2.08252 -0.00018 -0.00040 -0.00093 -0.00133 2.08119 A23 2.10300 0.00005 0.00013 0.00008 0.00020 2.10320 A24 2.06886 -0.00001 -0.00018 0.00020 0.00001 2.06887 A25 2.11111 -0.00004 0.00006 -0.00027 -0.00021 2.11091 A26 2.03003 -0.00011 -0.00182 -0.00041 -0.00223 2.02780 A27 2.05110 -0.00005 -0.00140 -0.00055 -0.00195 2.04914 A28 1.93444 0.00013 0.00160 -0.00089 0.00070 1.93514 A29 1.91419 0.00009 -0.00173 0.00170 -0.00004 1.91415 A30 1.91601 -0.00014 -0.00021 0.00015 -0.00006 1.91595 A31 1.93560 0.00005 -0.00041 0.00081 0.00040 1.93600 A32 1.91465 -0.00006 -0.00021 -0.00165 -0.00187 1.91279 A33 1.87826 0.00003 0.00071 0.00024 0.00095 1.87921 A34 1.90471 0.00003 0.00189 -0.00129 0.00061 1.90532 A35 1.93053 -0.00008 -0.00165 0.00072 -0.00093 1.92960 A36 1.91211 -0.00008 -0.00132 -0.00017 -0.00149 1.91062 A37 1.94088 0.00013 -0.00052 0.00228 0.00175 1.94263 A38 1.89995 0.00002 -0.00089 0.00031 -0.00060 1.89936 A39 1.85725 0.00008 0.00162 -0.00006 0.00155 1.85880 A40 1.92218 -0.00006 0.00287 -0.00312 -0.00025 1.92193 A41 1.93095 -0.00005 -0.00002 0.00050 0.00047 1.93142 A42 1.94646 0.00012 -0.00080 0.00204 0.00124 1.94770 A43 1.85698 0.00008 0.00172 -0.00021 0.00150 1.85849 A44 1.92281 -0.00008 0.00286 -0.00315 -0.00029 1.92252 A45 1.92851 -0.00007 -0.00151 0.00068 -0.00084 1.92767 A46 1.90886 -0.00005 -0.00125 0.00025 -0.00101 1.90785 A47 1.89928 0.00001 -0.00092 0.00034 -0.00059 1.89869 A48 1.91044 -0.00011 -0.00007 0.00018 0.00011 1.91055 A49 1.90400 -0.00000 -0.00219 0.00107 -0.00112 1.90288 A50 1.95736 0.00005 -0.00042 0.00072 0.00030 1.95765 A51 1.90923 0.00001 0.00062 -0.00121 -0.00060 1.90864 A52 1.89876 0.00001 0.00145 -0.00115 0.00030 1.89906 A53 1.88348 0.00003 0.00067 0.00033 0.00099 1.88447 D1 3.14037 0.00000 0.00010 0.00016 0.00026 3.14063 D2 -1.06841 0.00000 0.00012 0.00016 0.00027 -1.06814 D3 1.06594 0.00000 0.00009 0.00015 0.00025 1.06619 D4 -0.00571 -0.00001 -0.00013 -0.00030 -0.00042 -0.00614 D5 -3.14086 -0.00000 -0.00020 0.00001 -0.00019 -3.14105 D6 3.13451 0.00000 0.00010 0.00014 0.00025 3.13476 D7 0.00629 -0.00000 0.00003 -0.00015 -0.00011 0.00618 D8 -0.01372 0.00000 0.00018 -0.00017 0.00001 -0.01371 D9 3.14125 -0.00001 0.00011 -0.00046 -0.00035 3.14089 D10 3.13090 0.00001 0.00031 0.00014 0.00045 3.13135 D11 0.01124 -0.00000 0.00011 -0.00009 0.00002 0.01126 D12 -0.00467 0.00001 0.00024 0.00043 0.00067 -0.00400 D13 -3.12432 0.00000 0.00004 0.00020 0.00024 -3.12408 D14 0.01934 -0.00001 -0.00042 -0.00047 -0.00089 0.01844 D15 -3.11586 -0.00001 0.00004 -0.00042 -0.00038 -3.11624 D16 -3.13533 -0.00001 -0.00035 -0.00018 -0.00054 -3.13587 D17 0.01266 -0.00000 0.00011 -0.00013 -0.00003 0.01263 D18 -0.00614 0.00002 0.00024 0.00084 0.00107 -0.00507 D19 3.10276 -0.00001 -0.00011 -0.00070 -0.00082 3.10194 D20 3.12892 0.00001 -0.00024 0.00078 0.00054 3.12947 D21 -0.04537 -0.00002 -0.00059 -0.00076 -0.00134 -0.04671 D22 -0.01254 -0.00000 0.00019 -0.00058 -0.00039 -0.01293 D23 3.10371 -0.00002 -0.00034 -0.00092 -0.00126 3.10245 D24 -3.12277 0.00002 0.00053 0.00090 0.00143 -3.12134 D25 -0.00652 0.00001 0.00000 0.00056 0.00056 -0.00596 D26 2.13695 0.00011 0.00446 0.00277 0.00723 2.14418 D27 -0.21634 0.00010 0.00575 0.00542 0.01117 -0.20517 D28 -1.03785 0.00007 0.00409 0.00119 0.00528 -1.03257 D29 2.89205 0.00007 0.00538 0.00384 0.00921 2.90126 D30 0.01809 -0.00001 -0.00043 -0.00004 -0.00047 0.01763 D31 3.13722 0.00000 -0.00022 0.00019 -0.00003 3.13719 D32 -3.09816 0.00001 0.00009 0.00028 0.00037 -3.09778 D33 0.02096 0.00001 0.00030 0.00052 0.00081 0.02178 D34 0.80023 0.00016 0.00585 0.00309 0.00894 0.80917 D35 2.90511 0.00006 0.00436 0.00221 0.00658 2.91168 D36 -1.27191 0.00004 0.00632 0.00123 0.00755 -1.26436 D37 -3.07952 0.00010 0.00347 0.00074 0.00421 -3.07531 D38 -0.97464 -0.00000 0.00198 -0.00014 0.00184 -0.97280 D39 1.13153 -0.00002 0.00394 -0.00112 0.00282 1.13435 D40 -2.91691 -0.00007 -0.00430 -0.00175 -0.00606 -2.92296 D41 -0.82837 -0.00012 -0.00492 -0.00247 -0.00739 -0.83576 D42 1.25719 -0.00005 -0.00581 -0.00090 -0.00671 1.25048 D43 0.97267 0.00002 -0.00172 0.00057 -0.00115 0.97152 D44 3.06120 -0.00003 -0.00233 -0.00015 -0.00248 3.05872 D45 -1.13642 0.00004 -0.00322 0.00142 -0.00180 -1.13822 D46 3.05326 0.00007 0.00001 0.00013 0.00014 3.05340 D47 -1.13543 -0.00002 -0.00299 0.00086 -0.00213 -1.13755 D48 0.99350 -0.00006 -0.00061 -0.00169 -0.00230 0.99120 D49 -1.12532 0.00006 -0.00240 0.00128 -0.00111 -1.12644 D50 0.96918 -0.00003 -0.00540 0.00201 -0.00339 0.96579 D51 3.09811 -0.00007 -0.00302 -0.00053 -0.00356 3.09455 D52 0.92851 0.00007 -0.00055 -0.00014 -0.00069 0.92782 D53 3.02301 -0.00001 -0.00355 0.00058 -0.00296 3.02005 D54 -1.13124 -0.00005 -0.00118 -0.00196 -0.00314 -1.13438 D55 -1.02197 0.00007 -0.00226 0.00470 0.00244 -1.01953 D56 -3.12552 0.00004 -0.00097 0.00257 0.00160 -3.12392 D57 1.10110 0.00001 -0.00232 0.00388 0.00156 1.10266 D58 1.02665 -0.00007 0.00229 -0.00441 -0.00212 1.02453 D59 3.13076 -0.00005 0.00107 -0.00255 -0.00148 3.12928 D60 -1.09648 -0.00004 0.00244 -0.00392 -0.00148 -1.09796 D61 -0.99965 0.00004 0.00037 0.00086 0.00123 -0.99842 D62 -3.08497 0.00010 0.00272 0.00017 0.00289 -3.08208 D63 1.14465 0.00004 0.00074 0.00112 0.00186 1.14651 D64 -3.06131 -0.00009 -0.00028 -0.00061 -0.00089 -3.06220 D65 1.13656 -0.00002 0.00206 -0.00130 0.00077 1.13733 D66 -0.91701 -0.00008 0.00008 -0.00034 -0.00026 -0.91727 D67 1.13154 -0.00001 0.00259 -0.00160 0.00098 1.13253 D68 -0.95377 0.00005 0.00494 -0.00229 0.00264 -0.95113 D69 -3.00734 -0.00001 0.00296 -0.00134 0.00162 -3.00572 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.022331 0.001800 NO RMS Displacement 0.005878 0.001200 NO Predicted change in Energy=-6.675265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000528 0.004555 -0.017440 2 8 0 -0.005473 0.023073 1.398675 3 6 0 1.201954 0.011024 2.044804 4 6 0 2.447836 -0.025223 1.418482 5 6 0 3.620337 -0.026068 2.185392 6 6 0 3.578591 -0.013081 3.584416 7 6 0 2.309107 0.007297 4.198319 8 6 0 1.145315 0.029533 3.447195 9 1 0 0.171314 0.041043 3.926892 10 1 0 2.240784 -0.019263 5.282011 11 7 0 4.742758 -0.060595 4.397597 12 6 0 4.916512 1.047668 5.346387 13 1 0 3.976450 1.232163 5.872912 14 6 0 6.008118 0.697959 6.354866 15 1 0 6.210735 1.548945 7.012414 16 1 0 5.680306 -0.156754 6.969799 17 8 0 7.233082 0.390337 5.703826 18 6 0 7.063674 -0.695791 4.804496 19 6 0 6.005902 -0.388564 3.743994 20 1 0 5.861407 -1.269650 3.109391 21 1 0 6.371543 0.436951 3.104021 22 1 0 8.037667 -0.865131 4.335165 23 1 0 6.772918 -1.604583 5.356947 24 1 0 5.194286 1.979085 4.819083 25 1 0 4.572358 -0.030526 1.665838 26 1 0 2.530228 -0.041030 0.337417 27 1 0 -1.047394 0.017309 -0.323713 28 1 0 0.509219 0.885490 -0.432688 29 1 0 0.480703 -0.902710 -0.409377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416248 0.000000 3 C 2.386695 1.369491 0.000000 4 C 2.837618 2.453864 1.394925 0.000000 5 C 4.237501 3.710503 2.422750 1.401038 0.000000 6 C 5.077028 4.198129 2.831853 2.443363 1.399707 7 C 4.806471 3.632565 2.421451 2.783486 2.402563 8 C 3.648952 2.349636 1.403656 2.411480 2.778663 9 H 3.948196 2.534454 2.146013 3.388076 3.864334 10 H 5.753563 4.486397 3.399940 3.869077 3.390023 11 N 6.479625 5.616603 4.251830 3.760724 2.480901 12 C 7.350212 6.392195 5.076714 4.761711 3.581182 13 H 7.211880 6.110353 4.882973 4.874385 3.912514 14 C 8.785113 7.821929 6.492128 6.129150 4.859036 15 H 9.506348 8.513729 7.220127 6.923112 5.700085 16 H 9.005964 7.962276 6.658781 6.425206 5.210672 17 O 9.229927 8.430059 7.064477 6.437037 5.060109 18 C 8.580768 7.879671 6.517304 5.763741 4.377763 19 C 7.097002 6.465801 5.111246 4.266128 2.872553 20 H 6.763916 6.246435 4.948128 4.007522 2.724457 21 H 7.107764 6.614063 5.294149 4.295361 2.937244 22 H 9.181346 8.608366 7.262257 6.360715 4.983809 23 H 8.794238 8.016469 6.679530 6.059061 4.742282 24 H 7.366535 6.524007 5.244865 4.808776 3.665281 25 H 4.871989 4.585933 3.391897 2.138880 1.084574 26 H 2.554874 2.749574 2.163837 1.084315 2.145593 27 H 1.091837 2.013021 3.266417 3.905597 5.299547 28 H 1.098746 2.088675 2.717084 2.830984 4.167054 29 H 1.098778 2.088659 2.716269 2.825007 4.166369 6 7 8 9 10 6 C 0.000000 7 C 1.410277 0.000000 8 C 2.437515 1.385313 0.000000 9 H 3.424873 2.155219 1.085780 0.000000 10 H 2.161387 1.086168 2.137518 2.474406 0.000000 11 N 1.420847 2.442741 3.721960 4.596737 2.654011 12 C 2.453520 3.032984 4.343438 5.054222 2.881321 13 H 2.635553 2.661690 3.917365 4.436758 2.219858 14 C 3.752808 4.337095 5.705103 6.355696 3.982240 15 H 4.595571 5.051585 6.377921 6.947576 4.605875 16 H 3.987312 4.367264 5.745397 6.296618 3.833777 17 O 4.243813 5.163217 6.502575 7.290272 5.026803 18 C 3.755062 4.844347 6.115173 6.986969 4.893463 19 C 2.461359 3.745585 4.887556 5.853240 4.083870 20 H 2.648747 3.928764 4.903418 5.896047 4.403709 21 H 2.869476 4.229123 5.253306 6.267112 4.692009 22 H 4.601409 5.796228 7.006670 7.928892 5.934295 23 H 3.984780 4.885303 6.163393 6.952289 4.801989 24 H 2.846682 3.549304 4.698617 5.457312 3.595952 25 H 2.160745 3.396644 3.862831 4.948401 4.302681 26 H 3.412162 3.867530 3.404949 4.295990 4.953105 27 H 6.055918 5.631605 4.362095 4.421929 6.499045 28 H 5.134745 5.045498 4.023776 4.453449 6.039427 29 H 5.132128 5.040043 4.022926 4.448553 6.022479 11 12 13 14 15 11 N 0.000000 12 C 1.469231 0.000000 13 H 2.105946 1.093153 0.000000 14 C 2.451008 1.526738 2.155302 0.000000 15 H 3.403357 2.168395 2.528012 1.094349 0.000000 16 H 2.739428 2.160898 2.456700 1.102786 1.786780 17 O 2.848032 2.434409 3.367924 1.420923 2.024838 18 C 2.440428 2.818439 3.793346 2.336746 3.262092 19 C 1.459552 2.411886 3.358232 2.827930 3.805058 20 H 2.091091 3.356626 4.177221 3.798173 4.827017 21 H 2.138652 2.741951 3.746411 3.281493 4.066685 22 H 3.392285 3.797759 4.822529 3.262132 4.041423 23 H 2.725032 3.237405 4.016663 2.623444 3.605739 24 H 2.131155 1.105778 1.775266 2.159221 2.455379 25 H 2.737233 3.850634 4.432715 4.957729 5.810755 26 H 4.623930 5.654148 5.861253 6.989385 7.786509 27 H 7.471459 8.293362 8.069266 9.738940 10.432886 28 H 6.492271 7.269680 7.204337 8.737503 9.400904 29 H 6.479296 7.523908 7.499673 8.880847 9.691587 16 17 18 19 20 16 H 0.000000 17 O 2.076803 0.000000 18 C 2.625415 1.420270 0.000000 19 C 3.250472 2.440001 1.529031 0.000000 20 H 4.021701 3.371668 2.155955 1.095405 0.000000 21 H 3.971717 2.739236 2.157259 1.106677 1.781223 22 H 3.605585 2.024052 1.094353 2.169025 2.530270 23 H 2.427200 2.076482 1.102562 2.160703 2.448375 24 H 3.069789 2.731956 3.263401 2.724023 3.731270 25 H 5.419915 4.854063 4.062070 2.549896 2.298026 26 H 7.343355 7.148515 6.398097 4.879124 4.504453 27 H 9.924090 10.248740 9.622706 8.152298 7.821381 28 H 9.089732 9.116597 8.537531 7.020072 6.770293 29 H 9.057845 9.199884 8.400167 6.931281 6.439592 21 22 23 24 25 21 H 0.000000 22 H 2.446855 0.000000 23 H 3.066698 1.786173 0.000000 24 H 2.589509 4.050748 3.952727 0.000000 25 H 2.350313 4.453116 4.576506 3.790552 0.000000 26 H 4.757969 6.855145 6.755797 5.591368 2.436207 27 H 8.183282 10.248033 9.800904 8.321988 5.961729 28 H 6.861221 9.081554 8.885622 7.122283 4.663904 29 H 6.988609 8.922992 8.563591 7.606537 4.669996 26 27 28 29 26 H 0.000000 27 H 3.638664 0.000000 28 H 2.352866 1.785681 0.000000 29 H 2.345367 1.785737 1.788580 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989229 -0.671886 0.239005 2 8 0 4.168004 0.438326 -0.075284 3 6 0 2.811043 0.253577 -0.069764 4 6 0 2.165326 -0.949541 0.215495 5 6 0 0.766037 -1.017489 0.198675 6 6 0 -0.016062 0.098182 -0.121918 7 6 0 0.656446 1.300706 -0.422832 8 6 0 2.038942 1.381804 -0.387908 9 1 0 2.549954 2.310069 -0.624781 10 1 0 0.080736 2.175371 -0.711417 11 7 0 -1.434435 0.058298 -0.195630 12 6 0 -2.155465 0.998618 0.673020 13 1 0 -1.703493 1.991004 0.596371 14 6 0 -3.621486 1.069840 0.252734 15 1 0 -4.189942 1.697428 0.945982 16 1 0 -3.693179 1.502221 -0.759217 17 8 0 -4.229256 -0.214258 0.279740 18 6 0 -3.541126 -1.112555 -0.578576 19 6 0 -2.071223 -1.254947 -0.182282 20 1 0 -1.562620 -1.905781 -0.901760 21 1 0 -2.014948 -1.736165 0.812703 22 1 0 -4.054365 -2.075558 -0.495995 23 1 0 -3.605176 -0.764453 -1.622782 24 1 0 -2.096080 0.683575 1.731305 25 1 0 0.295943 -1.962397 0.448596 26 1 0 2.729102 -1.841624 0.464661 27 1 0 6.018493 -0.312909 0.176889 28 1 0 4.796976 -1.044289 1.254682 29 1 0 4.849696 -1.494991 -0.475378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4195304 0.2932710 0.2701781 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.9720610376 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/546964/Gau-9418.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000484 -0.000010 0.000001 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.365960743 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0094 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 -0.000000068 0.000004587 0.000015171 2 8 -0.000016979 -0.000001794 -0.000007094 3 6 0.000000712 -0.000006158 -0.000038256 4 6 -0.000028591 0.000007778 0.000023021 5 6 -0.000007010 -0.000040167 0.000059846 6 6 -0.000020941 0.000078672 -0.000049047 7 6 0.000052008 0.000040496 -0.000044756 8 6 0.000017448 -0.000013148 0.000007429 9 1 0.000011308 0.000003166 0.000022026 10 1 -0.000057879 0.000008126 0.000006191 11 7 -0.000003795 -0.000164288 -0.000013254 12 6 0.000124431 0.000091499 0.000024758 13 1 0.000052402 -0.000014799 0.000078420 14 6 -0.000256759 -0.000110299 -0.000055632 15 1 0.000028796 -0.000004511 -0.000034181 16 1 0.000045485 0.000026015 -0.000033471 17 8 0.000159170 0.000101947 0.000058632 18 6 -0.000250436 -0.000146605 -0.000121728 19 6 0.000145098 0.000134772 0.000094852 20 1 0.000068646 -0.000037628 0.000042505 21 1 -0.000048779 -0.000020231 0.000007693 22 1 -0.000002599 0.000041130 0.000019774 23 1 0.000027291 0.000063876 0.000001472 24 1 -0.000036128 -0.000046206 -0.000010437 25 1 -0.000027875 0.000006042 -0.000045153 26 1 0.000024943 -0.000001385 0.000002807 27 1 -0.000000279 0.000000553 -0.000005059 28 1 0.000002282 0.000000007 -0.000002545 29 1 -0.000001901 -0.000001446 -0.000003981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256759 RMS 0.000066762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152335 RMS 0.000032848 Search for a local minimum. Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.87D-06 DEPred=-6.68D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 8.4853D-01 8.5095D-02 Trust test= 1.18D+00 RLast= 2.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00606 0.00730 0.00885 0.01281 0.01483 Eigenvalues --- 0.01738 0.01839 0.02019 0.02079 0.02085 Eigenvalues --- 0.02088 0.02097 0.02117 0.02124 0.02149 Eigenvalues --- 0.02193 0.03149 0.04445 0.05022 0.05234 Eigenvalues --- 0.05552 0.05706 0.06254 0.06414 0.08647 Eigenvalues --- 0.08951 0.09248 0.09709 0.10030 0.10638 Eigenvalues --- 0.10697 0.11353 0.11574 0.13290 0.15638 Eigenvalues --- 0.15790 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16850 0.19039 0.21999 Eigenvalues --- 0.22457 0.22950 0.23664 0.24994 0.24998 Eigenvalues --- 0.25061 0.26172 0.27861 0.28281 0.32216 Eigenvalues --- 0.32719 0.32824 0.33807 0.33810 0.33919 Eigenvalues --- 0.33974 0.34019 0.34263 0.34495 0.34590 Eigenvalues --- 0.34852 0.35238 0.35297 0.35414 0.35468 Eigenvalues --- 0.36033 0.36610 0.41341 0.41618 0.42234 Eigenvalues --- 0.43099 0.44748 0.45342 0.46016 0.47545 Eigenvalues --- 0.50906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.60502613D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23254 -0.12335 -0.10919 Iteration 1 RMS(Cart)= 0.00309865 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67632 -0.00000 -0.00003 0.00000 -0.00002 2.67630 R2 2.06327 0.00000 0.00000 0.00000 0.00001 2.06328 R3 2.07633 0.00000 0.00001 0.00000 0.00001 2.07634 R4 2.07639 0.00000 0.00001 0.00000 0.00001 2.07640 R5 2.58796 0.00002 0.00008 -0.00001 0.00007 2.58803 R6 2.63603 -0.00002 -0.00009 -0.00000 -0.00009 2.63593 R7 2.65253 0.00000 -0.00008 0.00005 -0.00003 2.65249 R8 2.64758 0.00000 0.00002 -0.00001 0.00001 2.64759 R9 2.04906 -0.00000 0.00001 -0.00000 0.00000 2.04906 R10 2.64506 -0.00000 0.00021 -0.00012 0.00010 2.64516 R11 2.04955 -0.00000 -0.00014 0.00007 -0.00007 2.04948 R12 2.66504 -0.00000 0.00021 -0.00011 0.00009 2.66513 R13 2.68501 0.00008 0.00024 0.00007 0.00031 2.68532 R14 2.61786 -0.00002 -0.00002 -0.00004 -0.00006 2.61780 R15 2.05256 0.00001 -0.00007 0.00007 -0.00001 2.05256 R16 2.05183 -0.00000 0.00001 -0.00001 0.00000 2.05183 R17 2.77644 0.00003 0.00043 -0.00004 0.00039 2.77683 R18 2.75815 0.00000 0.00035 -0.00009 0.00025 2.75841 R19 2.06576 -0.00001 -0.00021 0.00008 -0.00013 2.06563 R20 2.88512 -0.00013 0.00119 -0.00115 0.00004 2.88516 R21 2.08962 -0.00004 -0.00009 -0.00010 -0.00019 2.08942 R22 2.06802 -0.00002 0.00001 -0.00006 -0.00005 2.06797 R23 2.08396 -0.00005 0.00035 -0.00041 -0.00006 2.08391 R24 2.68515 0.00000 0.00005 -0.00003 0.00001 2.68517 R25 2.68392 0.00003 0.00008 0.00005 0.00013 2.68405 R26 2.88945 -0.00015 0.00112 -0.00117 -0.00005 2.88940 R27 2.06803 -0.00002 0.00000 -0.00005 -0.00005 2.06798 R28 2.08354 -0.00006 0.00035 -0.00043 -0.00008 2.08346 R29 2.07002 -0.00000 -0.00013 0.00007 -0.00006 2.06995 R30 2.09132 -0.00004 -0.00005 -0.00010 -0.00015 2.09116 A1 1.85070 0.00001 0.00000 0.00003 0.00004 1.85074 A2 1.94913 0.00000 0.00001 0.00001 0.00001 1.94914 A3 1.94907 0.00000 0.00001 0.00002 0.00003 1.94910 A4 1.90601 -0.00000 0.00000 -0.00002 -0.00001 1.90600 A5 1.90606 -0.00000 -0.00000 -0.00003 -0.00003 1.90603 A6 1.90169 -0.00000 -0.00002 -0.00001 -0.00003 1.90166 A7 2.05772 -0.00000 -0.00005 0.00001 -0.00004 2.05768 A8 2.18444 0.00003 0.00007 0.00008 0.00015 2.18458 A9 2.02160 0.00001 0.00006 0.00003 0.00009 2.02169 A10 2.07713 -0.00004 -0.00013 -0.00011 -0.00024 2.07689 A11 2.09636 0.00002 0.00011 0.00004 0.00015 2.09651 A12 2.11285 0.00001 -0.00007 0.00015 0.00008 2.11293 A13 2.07390 -0.00004 -0.00004 -0.00019 -0.00023 2.07367 A14 2.12017 0.00002 0.00015 0.00002 0.00017 2.12034 A15 2.06279 -0.00007 -0.00027 -0.00026 -0.00053 2.06226 A16 2.10021 0.00004 0.00012 0.00024 0.00036 2.10056 A17 2.05113 -0.00005 -0.00040 -0.00001 -0.00040 2.05072 A18 2.14993 0.00005 0.00009 0.00017 0.00026 2.15018 A19 2.08162 -0.00000 0.00029 -0.00015 0.00014 2.08176 A20 2.11815 0.00003 0.00019 0.00003 0.00022 2.11837 A21 2.08356 0.00004 0.00022 0.00021 0.00042 2.08398 A22 2.08119 -0.00007 -0.00042 -0.00023 -0.00064 2.08054 A23 2.10320 0.00002 0.00008 0.00003 0.00011 2.10331 A24 2.06887 0.00002 -0.00005 0.00015 0.00011 2.06898 A25 2.11091 -0.00004 -0.00003 -0.00018 -0.00021 2.11069 A26 2.02780 -0.00002 -0.00100 0.00013 -0.00087 2.02693 A27 2.04914 0.00006 -0.00082 0.00042 -0.00041 2.04873 A28 1.93514 -0.00004 0.00059 -0.00077 -0.00018 1.93496 A29 1.91415 0.00003 -0.00047 0.00061 0.00014 1.91430 A30 1.91595 -0.00001 -0.00007 0.00015 0.00008 1.91602 A31 1.93600 -0.00000 -0.00002 -0.00005 -0.00007 1.93593 A32 1.91279 -0.00007 -0.00049 -0.00062 -0.00111 1.91168 A33 1.87921 0.00001 0.00041 -0.00006 0.00035 1.87955 A34 1.90532 0.00004 0.00064 -0.00004 0.00060 1.90592 A35 1.92960 -0.00001 -0.00065 0.00032 -0.00034 1.92926 A36 1.91062 0.00002 -0.00069 0.00067 -0.00003 1.91060 A37 1.94263 0.00004 0.00027 0.00003 0.00030 1.94293 A38 1.89936 0.00001 -0.00037 0.00038 0.00000 1.89936 A39 1.85880 -0.00006 0.00079 -0.00078 0.00001 1.85881 A40 1.92193 -0.00001 0.00070 -0.00065 0.00005 1.92198 A41 1.93142 -0.00008 0.00010 -0.00097 -0.00087 1.93055 A42 1.94770 0.00003 0.00008 0.00010 0.00017 1.94787 A43 1.85849 -0.00006 0.00080 -0.00080 0.00001 1.85849 A44 1.92252 -0.00001 0.00069 -0.00067 0.00002 1.92253 A45 1.92767 0.00000 -0.00059 0.00032 -0.00027 1.92740 A46 1.90785 0.00002 -0.00056 0.00065 0.00008 1.90794 A47 1.89869 0.00001 -0.00038 0.00037 -0.00002 1.89867 A48 1.91055 0.00001 0.00001 0.00027 0.00028 1.91084 A49 1.90288 0.00003 -0.00084 0.00080 -0.00004 1.90284 A50 1.95765 -0.00001 -0.00004 -0.00012 -0.00016 1.95750 A51 1.90864 -0.00006 0.00003 -0.00081 -0.00079 1.90785 A52 1.89906 0.00003 0.00045 -0.00004 0.00041 1.89947 A53 1.88447 0.00001 0.00041 -0.00014 0.00027 1.88474 D1 3.14063 0.00000 0.00009 0.00017 0.00025 3.14088 D2 -1.06814 0.00000 0.00009 0.00017 0.00027 -1.06787 D3 1.06619 0.00000 0.00008 0.00018 0.00026 1.06644 D4 -0.00614 0.00000 -0.00013 0.00009 -0.00004 -0.00617 D5 -3.14105 -0.00000 -0.00010 -0.00014 -0.00023 -3.14128 D6 3.13476 -0.00000 0.00008 -0.00017 -0.00008 3.13467 D7 0.00618 -0.00000 -0.00002 -0.00015 -0.00017 0.00601 D8 -0.01371 0.00000 0.00005 0.00007 0.00012 -0.01359 D9 3.14089 0.00000 -0.00005 0.00009 0.00004 3.14093 D10 3.13135 0.00001 0.00019 0.00012 0.00031 3.13166 D11 0.01126 0.00000 0.00003 -0.00002 0.00001 0.01127 D12 -0.00400 0.00000 0.00022 -0.00009 0.00013 -0.00387 D13 -3.12408 -0.00000 0.00007 -0.00024 -0.00018 -3.12426 D14 0.01844 -0.00000 -0.00032 0.00009 -0.00022 0.01822 D15 -3.11624 0.00000 -0.00008 0.00007 -0.00001 -3.11625 D16 -3.13587 -0.00000 -0.00022 0.00008 -0.00014 -3.13601 D17 0.01263 0.00000 0.00002 0.00005 0.00008 0.01271 D18 -0.00507 -0.00000 0.00031 -0.00022 0.00009 -0.00498 D19 3.10194 -0.00000 -0.00022 0.00005 -0.00017 3.10177 D20 3.12947 -0.00000 0.00006 -0.00020 -0.00014 3.12933 D21 -0.04671 -0.00000 -0.00047 0.00008 -0.00039 -0.04710 D22 -0.01293 0.00000 -0.00004 0.00020 0.00016 -0.01277 D23 3.10245 0.00001 -0.00038 0.00042 0.00003 3.10248 D24 -3.12134 0.00000 0.00047 -0.00007 0.00040 -3.12094 D25 -0.00596 0.00000 0.00013 0.00014 0.00027 -0.00569 D26 2.14418 0.00003 0.00286 0.00086 0.00373 2.14791 D27 -0.20517 0.00005 0.00412 0.00146 0.00558 -0.19959 D28 -1.03257 0.00003 0.00231 0.00114 0.00346 -1.02911 D29 2.90126 0.00005 0.00357 0.00175 0.00531 2.90657 D30 0.01763 -0.00000 -0.00022 -0.00004 -0.00027 0.01736 D31 3.13719 0.00000 -0.00006 0.00011 0.00005 3.13724 D32 -3.09778 -0.00001 0.00011 -0.00027 -0.00015 -3.09794 D33 0.02178 -0.00000 0.00027 -0.00011 0.00016 0.02194 D34 0.80917 0.00005 0.00363 0.00024 0.00387 0.81304 D35 2.91168 -0.00002 0.00268 -0.00005 0.00264 2.91432 D36 -1.26436 0.00001 0.00343 -0.00003 0.00340 -1.26096 D37 -3.07531 0.00007 0.00190 0.00016 0.00206 -3.07325 D38 -0.97280 -0.00000 0.00095 -0.00013 0.00083 -0.97197 D39 1.13435 0.00004 0.00170 -0.00011 0.00159 1.13593 D40 -2.92296 -0.00001 -0.00255 -0.00027 -0.00282 -2.92578 D41 -0.83576 -0.00006 -0.00302 -0.00061 -0.00363 -0.83940 D42 1.25048 -0.00004 -0.00310 -0.00033 -0.00342 1.24706 D43 0.97152 0.00001 -0.00072 -0.00004 -0.00077 0.97075 D44 3.05872 -0.00005 -0.00119 -0.00039 -0.00158 3.05714 D45 -1.13822 -0.00002 -0.00127 -0.00010 -0.00137 -1.13960 D46 3.05340 -0.00000 0.00004 0.00036 0.00039 3.05380 D47 -1.13755 0.00002 -0.00129 0.00145 0.00017 -1.13738 D48 0.99120 0.00005 -0.00070 0.00111 0.00041 0.99162 D49 -1.12644 -0.00001 -0.00089 0.00082 -0.00008 -1.12652 D50 0.96579 0.00001 -0.00222 0.00191 -0.00030 0.96549 D51 3.09455 0.00004 -0.00163 0.00157 -0.00006 3.09449 D52 0.92782 -0.00001 -0.00031 0.00036 0.00005 0.92787 D53 3.02005 0.00001 -0.00163 0.00145 -0.00018 3.01987 D54 -1.13438 0.00004 -0.00104 0.00111 0.00006 -1.13432 D55 -1.01953 -0.00001 -0.00003 -0.00072 -0.00075 -1.02028 D56 -3.12392 0.00001 0.00011 -0.00063 -0.00051 -3.12443 D57 1.10266 0.00003 -0.00025 -0.00030 -0.00055 1.10211 D58 1.02453 0.00000 0.00011 0.00051 0.00062 1.02515 D59 3.12928 -0.00001 -0.00006 0.00046 0.00039 3.12967 D60 -1.09796 -0.00004 0.00030 0.00008 0.00038 -1.09757 D61 -0.99842 -0.00005 0.00038 -0.00071 -0.00033 -0.99875 D62 -3.08208 -0.00005 0.00139 -0.00137 0.00002 -3.08205 D63 1.14651 -0.00004 0.00063 -0.00071 -0.00008 1.14643 D64 -3.06220 0.00000 -0.00028 0.00001 -0.00027 -3.06247 D65 1.13733 0.00000 0.00073 -0.00064 0.00008 1.13741 D66 -0.91727 0.00001 -0.00004 0.00001 -0.00002 -0.91729 D67 1.13253 -0.00002 0.00091 -0.00105 -0.00013 1.13239 D68 -0.95113 -0.00002 0.00192 -0.00170 0.00022 -0.95091 D69 -3.00572 -0.00001 0.00116 -0.00105 0.00011 -3.00561 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.011937 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-1.261219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000732 0.004890 -0.017998 2 8 0 -0.005510 0.025512 1.398073 3 6 0 1.201823 0.012032 2.044426 4 6 0 2.447775 -0.027642 1.418561 5 6 0 3.620160 -0.029563 2.185657 6 6 0 3.578467 -0.014008 3.584708 7 6 0 2.308745 0.009989 4.198101 8 6 0 1.145145 0.033017 3.446762 9 1 0 0.171193 0.047360 3.926486 10 1 0 2.239497 -0.014459 5.281781 11 7 0 4.742464 -0.062694 4.398347 12 6 0 4.914921 1.045020 5.348331 13 1 0 3.975549 1.226128 5.877116 14 6 0 6.008476 0.696658 6.355196 15 1 0 6.209394 1.547424 7.013506 16 1 0 5.683338 -0.159543 6.969421 17 8 0 7.233715 0.392948 5.702822 18 6 0 7.065365 -0.693189 4.803198 19 6 0 6.006030 -0.387717 3.743789 20 1 0 5.863210 -1.269321 3.109582 21 1 0 6.369041 0.438643 3.103551 22 1 0 8.039106 -0.860427 4.332656 23 1 0 6.777060 -1.602756 5.355577 24 1 0 5.189242 1.977704 4.821675 25 1 0 4.571942 -0.036715 1.665773 26 1 0 2.530545 -0.045407 0.337553 27 1 0 -1.047092 0.019527 -0.324540 28 1 0 0.511478 0.884068 -0.434461 29 1 0 0.478955 -0.904017 -0.408529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416235 0.000000 3 C 2.386685 1.369528 0.000000 4 C 2.837742 2.453946 1.394875 0.000000 5 C 4.237634 3.710634 2.422814 1.401045 0.000000 6 C 5.077405 4.198550 2.832240 2.443531 1.399759 7 C 4.806500 3.632654 2.421487 2.783270 2.402355 8 C 3.648977 2.349721 1.403638 2.411249 2.778489 9 H 3.948394 2.534674 2.146065 3.387940 3.864166 10 H 5.753269 4.486072 3.399697 3.868853 3.390051 11 N 6.480178 5.617177 4.252372 3.761111 2.481263 12 C 7.350416 6.391758 5.076411 4.762406 3.582408 13 H 7.214081 6.111638 4.884372 4.876960 3.915345 14 C 8.785735 7.822501 6.492716 6.129728 4.859682 15 H 9.506258 8.513186 7.219761 6.923440 5.700803 16 H 9.007945 7.964744 6.661005 6.426377 5.211334 17 O 9.230082 8.430436 7.064891 6.437159 5.060311 18 C 8.581392 7.880906 6.518380 5.763754 4.377369 19 C 7.097098 6.466201 5.111559 4.265855 2.872007 20 H 6.765650 6.248818 4.950247 4.008306 2.724318 21 H 7.105461 6.611674 5.291870 4.293360 2.935659 22 H 9.181091 8.608863 7.262618 6.359911 4.982673 23 H 8.796503 8.019747 6.682404 6.060016 4.742294 24 H 7.364446 6.520548 5.241802 4.808143 3.666024 25 H 4.871630 4.585695 3.391674 2.138524 1.084536 26 H 2.555171 2.749783 2.163842 1.084317 2.145460 27 H 1.091841 2.013039 3.266447 3.905729 5.299692 28 H 1.098751 2.088677 2.716965 2.830927 4.166970 29 H 1.098783 2.088670 2.716371 2.825339 4.166730 6 7 8 9 10 6 C 0.000000 7 C 1.410327 0.000000 8 C 2.437682 1.385282 0.000000 9 H 3.424923 2.155064 1.085782 0.000000 10 H 2.161689 1.086165 2.137091 2.473566 0.000000 11 N 1.421010 2.443025 3.722282 4.596878 2.654737 12 C 2.453165 3.030920 4.341812 5.051726 2.878337 13 H 2.636426 2.660135 3.916799 4.434814 2.215255 14 C 3.753078 4.337348 5.705383 6.355635 3.982852 15 H 4.595270 5.050275 6.376653 6.945485 4.604176 16 H 3.988477 4.369992 5.748165 6.299683 3.837866 17 O 4.244156 5.163930 6.503079 7.290681 5.028466 18 C 3.755591 4.846239 6.116886 6.989037 4.896807 19 C 2.461306 3.746263 4.888092 5.853887 4.085525 20 H 2.649831 3.931378 4.906109 5.899155 4.407315 21 H 2.867701 4.227031 5.250849 6.264475 4.690749 22 H 4.601430 5.797653 7.007835 7.930518 5.937337 23 H 3.986364 4.889431 6.167479 6.957202 4.808078 24 H 2.844574 3.543728 4.693284 5.450542 3.589068 25 H 2.160976 3.396606 3.862606 4.948180 4.303059 26 H 3.412204 3.867311 3.404799 4.295996 4.952884 27 H 6.056331 5.631698 4.362202 4.422241 6.498743 28 H 5.134849 5.045276 4.023644 4.453507 6.038942 29 H 5.132741 5.040295 4.023072 4.448841 6.022495 11 12 13 14 15 11 N 0.000000 12 C 1.469436 0.000000 13 H 2.106176 1.093085 0.000000 14 C 2.451257 1.526759 2.154458 0.000000 15 H 3.403443 2.168150 2.526792 1.094323 0.000000 16 H 2.739534 2.160873 2.455557 1.102755 1.786734 17 O 2.848788 2.434680 3.367524 1.420931 2.024831 18 C 2.440757 2.818324 3.792630 2.336106 3.261671 19 C 1.459686 2.412013 3.358337 2.827600 3.804888 20 H 2.091156 3.356698 4.177292 3.797392 4.826439 21 H 2.138595 2.742479 3.747212 3.281733 4.067263 22 H 3.392424 3.797744 4.821988 3.261693 4.041355 23 H 2.725373 3.237025 4.015351 2.622454 3.604803 24 H 2.131207 1.105675 1.775351 2.159609 2.455600 25 H 2.738013 3.853443 4.436875 4.959048 5.812830 26 H 4.624168 5.655279 5.864434 6.989899 7.787129 27 H 7.472040 8.293293 8.071142 9.739529 10.432544 28 H 6.492583 7.270275 7.207828 8.737937 9.400984 29 H 6.480077 7.524492 7.501534 8.881764 9.691960 16 17 18 19 20 16 H 0.000000 17 O 2.076822 0.000000 18 C 2.624367 1.420338 0.000000 19 C 3.249753 2.440176 1.529003 0.000000 20 H 4.020239 3.371397 2.155328 1.095373 0.000000 21 H 3.971519 2.739700 2.157478 1.106595 1.781303 22 H 3.604638 2.024094 1.094326 2.168783 2.529354 23 H 2.425609 2.076523 1.102522 2.160710 2.447610 24 H 3.069979 2.732717 3.264024 2.724738 3.732113 25 H 5.420237 4.854627 4.060979 2.549110 2.295925 26 H 7.344032 7.148292 6.397359 4.878383 4.504305 27 H 9.926360 10.248917 9.623597 8.152526 7.823464 28 H 9.091464 9.115696 8.536641 7.018925 6.770403 29 H 9.059470 9.200952 8.401627 6.932306 6.442108 21 22 23 24 25 21 H 0.000000 22 H 2.446917 0.000000 23 H 3.066824 1.786108 0.000000 24 H 2.590866 4.051649 3.952962 0.000000 25 H 2.350050 4.451067 4.574897 3.794557 0.000000 26 H 4.755954 6.853419 6.755649 5.591869 2.435477 27 H 8.180862 10.248063 9.803718 8.319245 5.961380 28 H 6.857622 9.079309 8.886301 7.120708 4.663282 29 H 6.987887 8.923936 8.566171 7.605666 4.669849 26 27 28 29 26 H 0.000000 27 H 3.638965 0.000000 28 H 2.352990 1.785679 0.000000 29 H 2.345820 1.785723 1.788569 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989349 -0.672344 0.239339 2 8 0 4.168307 0.438377 -0.073568 3 6 0 2.811321 0.253508 -0.069292 4 6 0 2.165346 -0.950033 0.213340 5 6 0 0.766065 -1.018033 0.195554 6 6 0 -0.016142 0.098156 -0.123192 7 6 0 0.656785 1.301202 -0.421305 8 6 0 2.039237 1.382218 -0.385678 9 1 0 2.550137 2.311089 -0.620419 10 1 0 0.081789 2.176798 -0.708476 11 7 0 -1.434622 0.058404 -0.198049 12 6 0 -2.155200 1.000783 0.669091 13 1 0 -1.704998 1.993555 0.588122 14 6 0 -3.621919 1.069801 0.250802 15 1 0 -4.189371 1.699319 0.943079 16 1 0 -3.695386 1.499103 -0.762298 17 8 0 -4.229263 -0.214394 0.282736 18 6 0 -3.541901 -1.114059 -0.574875 19 6 0 -2.071305 -1.254996 -0.180751 20 1 0 -1.564344 -1.907061 -0.900225 21 1 0 -2.012710 -1.734101 0.815029 22 1 0 -4.054305 -2.077225 -0.489409 23 1 0 -3.607938 -0.768240 -1.619673 24 1 0 -2.093360 0.689181 1.728146 25 1 0 0.296411 -1.963630 0.443525 26 1 0 2.728819 -1.842684 0.461163 27 1 0 6.018651 -0.313188 0.178829 28 1 0 4.796230 -1.046715 1.254133 29 1 0 4.850551 -1.494122 -0.476721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4195884 0.2932688 0.2701168 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.9528562125 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/546964/Gau-9418.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000215 -0.000014 0.000010 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -633.365962180 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0094 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 0.000003746 0.000003265 0.000002652 2 8 0.000008356 -0.000005762 0.000008009 3 6 -0.000017258 0.000004715 -0.000027398 4 6 -0.000027674 0.000001854 0.000003061 5 6 0.000024399 -0.000019464 0.000069123 6 6 -0.000019590 0.000014935 -0.000026541 7 6 0.000044077 0.000009957 -0.000000362 8 6 -0.000003458 -0.000005622 -0.000005757 9 1 0.000007651 0.000001184 0.000012384 10 1 -0.000024702 0.000003486 -0.000000034 11 7 -0.000066544 -0.000025342 -0.000086342 12 6 0.000172595 -0.000069247 0.000068567 13 1 -0.000000661 0.000022176 0.000035981 14 6 -0.000206497 0.000005848 -0.000075416 15 1 0.000032917 0.000004077 -0.000009778 16 1 0.000043683 0.000012792 -0.000029298 17 8 0.000055277 0.000004161 0.000034477 18 6 -0.000172262 -0.000061806 -0.000147250 19 6 0.000079597 0.000072608 0.000183979 20 1 0.000039770 -0.000027839 -0.000015469 21 1 -0.000018119 -0.000010578 -0.000006502 22 1 0.000014331 0.000029630 0.000015149 23 1 0.000017707 0.000052510 0.000014538 24 1 -0.000007479 -0.000014282 0.000003898 25 1 0.000004601 -0.000001506 -0.000020263 26 1 0.000014559 -0.000001194 0.000000393 27 1 0.000000226 0.000000692 -0.000001291 28 1 0.000000920 -0.000000264 0.000000066 29 1 -0.000000167 -0.000000982 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206497 RMS 0.000051601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151668 RMS 0.000023451 Search for a local minimum. Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.44D-06 DEPred=-1.26D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 8.4853D-01 3.9623D-02 Trust test= 1.14D+00 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00597 0.00620 0.00885 0.01243 0.01483 Eigenvalues --- 0.01737 0.01846 0.02020 0.02080 0.02084 Eigenvalues --- 0.02090 0.02098 0.02118 0.02124 0.02149 Eigenvalues --- 0.02193 0.03150 0.04507 0.05027 0.05269 Eigenvalues --- 0.05552 0.05798 0.06256 0.06409 0.08636 Eigenvalues --- 0.08819 0.08972 0.09641 0.10030 0.10638 Eigenvalues --- 0.10696 0.11301 0.11388 0.13316 0.15552 Eigenvalues --- 0.15824 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16017 0.16610 0.19372 0.22001 Eigenvalues --- 0.22761 0.23114 0.23721 0.24996 0.24999 Eigenvalues --- 0.25427 0.26261 0.27864 0.28310 0.32354 Eigenvalues --- 0.32679 0.32740 0.33807 0.33810 0.33920 Eigenvalues --- 0.33974 0.34073 0.34326 0.34582 0.34591 Eigenvalues --- 0.34706 0.35208 0.35296 0.35304 0.35468 Eigenvalues --- 0.35738 0.36116 0.41414 0.41787 0.42741 Eigenvalues --- 0.43099 0.44753 0.45455 0.46054 0.47548 Eigenvalues --- 0.50980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.96768167D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64193 -0.56831 -0.14155 0.06793 Iteration 1 RMS(Cart)= 0.00213977 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67630 -0.00000 -0.00002 0.00000 -0.00001 2.67628 R2 2.06328 0.00000 0.00000 -0.00000 0.00000 2.06328 R3 2.07634 -0.00000 0.00001 -0.00000 0.00000 2.07634 R4 2.07640 0.00000 0.00001 -0.00000 0.00001 2.07641 R5 2.58803 -0.00002 0.00003 -0.00006 -0.00002 2.58801 R6 2.63593 -0.00001 -0.00006 0.00002 -0.00004 2.63589 R7 2.65249 0.00001 -0.00001 0.00002 0.00001 2.65250 R8 2.64759 0.00001 -0.00001 0.00005 0.00004 2.64763 R9 2.04906 0.00000 0.00001 0.00000 0.00001 2.04907 R10 2.64516 -0.00004 0.00004 -0.00013 -0.00009 2.64507 R11 2.04948 0.00001 -0.00002 0.00004 0.00002 2.04950 R12 2.66513 -0.00002 0.00005 -0.00005 -0.00000 2.66513 R13 2.68532 -0.00002 0.00021 -0.00020 0.00001 2.68533 R14 2.61780 0.00000 -0.00006 0.00006 0.00000 2.61780 R15 2.05256 0.00000 0.00001 -0.00002 -0.00001 2.05255 R16 2.05183 -0.00000 0.00000 -0.00001 -0.00000 2.05183 R17 2.77683 0.00002 0.00024 -0.00005 0.00019 2.77702 R18 2.75841 -0.00002 0.00011 -0.00011 0.00000 2.75841 R19 2.06563 0.00002 -0.00006 0.00009 0.00004 2.06567 R20 2.88516 -0.00015 -0.00036 -0.00015 -0.00050 2.88466 R21 2.08942 -0.00002 -0.00018 0.00007 -0.00011 2.08932 R22 2.06797 0.00000 -0.00005 0.00006 0.00001 2.06798 R23 2.08391 -0.00004 -0.00025 0.00012 -0.00013 2.08377 R24 2.68517 -0.00001 -0.00009 0.00021 0.00012 2.68529 R25 2.68405 -0.00001 -0.00004 0.00018 0.00014 2.68419 R26 2.88940 -0.00015 -0.00042 -0.00015 -0.00056 2.88884 R27 2.06798 0.00000 -0.00005 0.00006 0.00000 2.06798 R28 2.08346 -0.00004 -0.00026 0.00012 -0.00014 2.08333 R29 2.06995 0.00003 -0.00000 0.00008 0.00008 2.07004 R30 2.09116 -0.00001 -0.00015 0.00008 -0.00007 2.09109 A1 1.85074 0.00000 0.00003 -0.00001 0.00002 1.85076 A2 1.94914 -0.00000 0.00001 -0.00001 -0.00000 1.94914 A3 1.94910 -0.00000 0.00002 -0.00002 0.00000 1.94910 A4 1.90600 -0.00000 -0.00001 0.00001 -0.00000 1.90600 A5 1.90603 -0.00000 -0.00003 0.00002 -0.00001 1.90602 A6 1.90166 -0.00000 -0.00002 0.00001 -0.00001 1.90165 A7 2.05768 -0.00001 -0.00005 -0.00004 -0.00009 2.05758 A8 2.18458 0.00001 0.00009 -0.00003 0.00006 2.18464 A9 2.02169 0.00001 0.00007 0.00002 0.00008 2.02177 A10 2.07689 -0.00002 -0.00015 0.00001 -0.00014 2.07675 A11 2.09651 0.00001 0.00009 -0.00001 0.00008 2.09659 A12 2.11293 0.00001 0.00008 0.00003 0.00011 2.11304 A13 2.07367 -0.00002 -0.00017 -0.00002 -0.00019 2.07349 A14 2.12034 0.00000 0.00011 -0.00006 0.00005 2.12039 A15 2.06226 -0.00002 -0.00038 0.00012 -0.00026 2.06200 A16 2.10056 0.00002 0.00026 -0.00006 0.00021 2.10077 A17 2.05072 0.00001 -0.00025 0.00016 -0.00009 2.05063 A18 2.15018 -0.00003 0.00016 -0.00029 -0.00013 2.15005 A19 2.08176 0.00002 0.00009 0.00013 0.00022 2.08198 A20 2.11837 -0.00000 0.00014 -0.00010 0.00004 2.11842 A21 2.08398 0.00003 0.00030 0.00002 0.00033 2.08430 A22 2.08054 -0.00002 -0.00045 0.00007 -0.00037 2.08017 A23 2.10331 0.00000 0.00007 -0.00000 0.00007 2.10338 A24 2.06898 0.00001 0.00010 0.00002 0.00012 2.06910 A25 2.11069 -0.00002 -0.00016 -0.00002 -0.00019 2.11051 A26 2.02693 0.00005 -0.00043 0.00042 -0.00001 2.02692 A27 2.04873 0.00000 -0.00018 -0.00011 -0.00028 2.04845 A28 1.93496 -0.00005 -0.00033 -0.00021 -0.00054 1.93441 A29 1.91430 0.00001 0.00037 -0.00008 0.00029 1.91459 A30 1.91602 0.00002 0.00008 0.00023 0.00031 1.91633 A31 1.93593 -0.00000 0.00005 -0.00021 -0.00016 1.93577 A32 1.91168 -0.00002 -0.00082 0.00027 -0.00054 1.91113 A33 1.87955 0.00000 0.00017 -0.00020 -0.00003 1.87953 A34 1.90592 -0.00001 0.00012 -0.00002 0.00010 1.90603 A35 1.92926 0.00002 -0.00001 0.00001 -0.00001 1.92926 A36 1.91060 0.00002 0.00009 0.00012 0.00021 1.91081 A37 1.94293 0.00000 0.00041 -0.00021 0.00019 1.94312 A38 1.89936 0.00000 0.00010 0.00001 0.00011 1.89947 A39 1.85881 -0.00004 -0.00015 -0.00010 -0.00025 1.85856 A40 1.92198 -0.00001 -0.00046 0.00018 -0.00028 1.92170 A41 1.93055 -0.00002 -0.00052 0.00005 -0.00047 1.93008 A42 1.94787 0.00001 0.00033 -0.00016 0.00017 1.94804 A43 1.85849 -0.00004 -0.00017 -0.00010 -0.00027 1.85822 A44 1.92253 -0.00002 -0.00048 0.00016 -0.00032 1.92222 A45 1.92740 0.00002 0.00001 -0.00003 -0.00002 1.92738 A46 1.90794 0.00002 0.00019 0.00011 0.00030 1.90823 A47 1.89867 0.00000 0.00010 0.00002 0.00012 1.89879 A48 1.91084 0.00003 0.00020 0.00021 0.00041 1.91125 A49 1.90284 0.00001 0.00025 -0.00005 0.00021 1.90305 A50 1.95750 -0.00001 -0.00001 -0.00018 -0.00020 1.95730 A51 1.90785 -0.00003 -0.00065 0.00009 -0.00056 1.90729 A52 1.89947 0.00001 0.00005 0.00019 0.00024 1.89971 A53 1.88474 -0.00000 0.00013 -0.00027 -0.00013 1.88461 D1 3.14088 0.00000 0.00017 0.00003 0.00020 3.14108 D2 -1.06787 0.00000 0.00017 0.00004 0.00021 -1.06766 D3 1.06644 0.00000 0.00017 0.00003 0.00020 1.06664 D4 -0.00617 -0.00000 -0.00004 -0.00013 -0.00016 -0.00634 D5 -3.14128 -0.00000 -0.00013 0.00002 -0.00012 -3.14140 D6 3.13467 0.00000 -0.00005 0.00010 0.00005 3.13472 D7 0.00601 -0.00000 -0.00012 0.00005 -0.00007 0.00594 D8 -0.01359 -0.00000 0.00005 -0.00004 0.00000 -0.01359 D9 3.14093 -0.00000 -0.00002 -0.00010 -0.00012 3.14081 D10 3.13166 0.00000 0.00018 -0.00011 0.00007 3.13173 D11 0.01127 -0.00000 -0.00001 -0.00007 -0.00008 0.01119 D12 -0.00387 0.00000 0.00009 0.00002 0.00011 -0.00376 D13 -3.12426 -0.00000 -0.00010 0.00007 -0.00004 -3.12430 D14 0.01822 -0.00000 -0.00014 -0.00000 -0.00014 0.01808 D15 -3.11625 -0.00000 -0.00004 -0.00012 -0.00015 -3.11640 D16 -3.13601 0.00000 -0.00007 0.00005 -0.00002 -3.13603 D17 0.01271 -0.00000 0.00003 -0.00006 -0.00004 0.01267 D18 -0.00498 0.00000 0.00010 0.00007 0.00017 -0.00482 D19 3.10177 -0.00000 -0.00015 -0.00014 -0.00029 3.10148 D20 3.12933 0.00000 -0.00001 0.00019 0.00018 3.12950 D21 -0.04710 -0.00000 -0.00025 -0.00002 -0.00028 -0.04738 D22 -0.01277 -0.00000 0.00004 -0.00009 -0.00005 -0.01282 D23 3.10248 0.00000 -0.00002 -0.00005 -0.00006 3.10242 D24 -3.12094 0.00000 0.00028 0.00012 0.00039 -3.12055 D25 -0.00569 0.00000 0.00022 0.00016 0.00038 -0.00531 D26 2.14791 0.00001 0.00219 0.00060 0.00279 2.15070 D27 -0.19959 0.00003 0.00346 0.00057 0.00403 -0.19556 D28 -1.02911 0.00001 0.00193 0.00039 0.00233 -1.02679 D29 2.90657 0.00003 0.00320 0.00036 0.00357 2.91014 D30 0.01736 -0.00000 -0.00013 0.00005 -0.00009 0.01728 D31 3.13724 0.00000 0.00006 0.00000 0.00007 3.13730 D32 -3.09794 -0.00000 -0.00009 0.00000 -0.00008 -3.09802 D33 0.02194 -0.00000 0.00011 -0.00004 0.00007 0.02201 D34 0.81304 0.00001 0.00218 -0.00054 0.00164 0.81468 D35 2.91432 0.00000 0.00146 -0.00011 0.00135 2.91567 D36 -1.26096 0.00001 0.00170 -0.00012 0.00158 -1.25938 D37 -3.07325 0.00002 0.00106 -0.00050 0.00057 -3.07269 D38 -0.97197 0.00001 0.00034 -0.00006 0.00028 -0.97170 D39 1.13593 0.00001 0.00058 -0.00007 0.00051 1.13644 D40 -2.92578 0.00001 -0.00155 0.00032 -0.00122 -2.92700 D41 -0.83940 -0.00000 -0.00207 0.00054 -0.00153 -0.84093 D42 1.24706 -0.00000 -0.00174 0.00006 -0.00167 1.24538 D43 0.97075 -0.00001 -0.00029 0.00003 -0.00026 0.97049 D44 3.05714 -0.00003 -0.00081 0.00024 -0.00057 3.05657 D45 -1.13960 -0.00003 -0.00048 -0.00023 -0.00072 -1.14031 D46 3.05380 -0.00001 0.00026 -0.00018 0.00008 3.05388 D47 -1.13738 0.00002 0.00044 -0.00009 0.00035 -1.13703 D48 0.99162 0.00002 0.00020 0.00008 0.00028 0.99189 D49 -1.12652 -0.00000 0.00026 0.00004 0.00030 -1.12622 D50 0.96549 0.00003 0.00044 0.00012 0.00057 0.96606 D51 3.09449 0.00003 0.00020 0.00030 0.00049 3.09498 D52 0.92787 -0.00002 0.00007 -0.00006 0.00001 0.92788 D53 3.01987 0.00001 0.00025 0.00003 0.00028 3.02015 D54 -1.13432 0.00001 0.00000 0.00021 0.00021 -1.13411 D55 -1.02028 0.00001 0.00007 0.00000 0.00007 -1.02021 D56 -3.12443 0.00000 -0.00005 0.00018 0.00013 -3.12430 D57 1.10211 0.00003 0.00015 0.00014 0.00029 1.10239 D58 1.02515 -0.00001 -0.00013 0.00000 -0.00013 1.02502 D59 3.12967 -0.00001 -0.00003 -0.00020 -0.00023 3.12945 D60 -1.09757 -0.00003 -0.00026 -0.00014 -0.00040 -1.09798 D61 -0.99875 -0.00002 -0.00018 -0.00006 -0.00024 -0.99900 D62 -3.08205 -0.00003 -0.00022 -0.00019 -0.00041 -3.08246 D63 1.14643 -0.00001 -0.00004 -0.00003 -0.00007 1.14636 D64 -3.06247 0.00001 -0.00019 0.00018 -0.00001 -3.06248 D65 1.13741 -0.00000 -0.00023 0.00006 -0.00017 1.13724 D66 -0.91729 0.00002 -0.00005 0.00021 0.00016 -0.91712 D67 1.13239 -0.00002 -0.00044 0.00011 -0.00033 1.13207 D68 -0.95091 -0.00003 -0.00048 -0.00002 -0.00049 -0.95140 D69 -3.00561 -0.00001 -0.00030 0.00014 -0.00016 -3.00577 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008339 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-3.941003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001233 0.004543 -0.018496 2 8 0 -0.005465 0.026838 1.397541 3 6 0 1.201681 0.012729 2.044204 4 6 0 2.447753 -0.029294 1.418784 5 6 0 3.619979 -0.031702 2.186162 6 6 0 3.578057 -0.014145 3.585136 7 6 0 2.308198 0.012182 4.198147 8 6 0 1.144798 0.035570 3.446510 9 1 0 0.170845 0.051773 3.926170 10 1 0 2.238272 -0.010719 5.281813 11 7 0 4.741940 -0.063591 4.398902 12 6 0 4.914275 1.043336 5.349978 13 1 0 3.975409 1.223118 5.880151 14 6 0 6.008746 0.695325 6.355565 15 1 0 6.209196 1.545721 7.014504 16 1 0 5.685332 -0.161909 6.969137 17 8 0 7.234092 0.393751 5.702259 18 6 0 7.065958 -0.691725 4.801679 19 6 0 6.005658 -0.386505 3.743593 20 1 0 5.863954 -1.267912 3.108786 21 1 0 6.367033 0.440785 3.103696 22 1 0 8.039533 -0.857315 4.330208 23 1 0 6.779284 -1.601925 5.353720 24 1 0 5.187085 1.976739 4.823930 25 1 0 4.571746 -0.040852 1.666257 26 1 0 2.530946 -0.048654 0.337834 27 1 0 -1.046460 0.020232 -0.325436 28 1 0 0.513315 0.882538 -0.435815 29 1 0 0.478368 -0.905467 -0.407797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416228 0.000000 3 C 2.386603 1.369516 0.000000 4 C 2.837671 2.453952 1.394851 0.000000 5 C 4.237588 3.710686 2.422868 1.401067 0.000000 6 C 5.077419 4.198676 2.832376 2.443542 1.399712 7 C 4.806477 3.632719 2.421539 2.783174 2.402245 8 C 3.648968 2.349777 1.403644 2.411135 2.778403 9 H 3.948592 2.534891 2.146146 3.387900 3.864081 10 H 5.753073 4.485904 3.399585 3.868749 3.390075 11 N 6.480150 5.617312 4.252512 3.761061 2.481136 12 C 7.351025 6.392094 5.076774 4.763250 3.583384 13 H 7.216165 6.113284 4.886010 4.879146 3.917456 14 C 8.786128 7.823018 6.493199 6.130053 4.859907 15 H 9.506688 8.513477 7.220052 6.923959 5.701333 16 H 9.009089 7.966397 6.662475 6.426968 5.211476 17 O 9.229993 8.430683 7.065162 6.437093 5.060214 18 C 8.580746 7.880959 6.518409 5.762865 4.376224 19 C 7.096432 6.465942 5.111311 4.265094 2.871052 20 H 6.765392 6.249385 4.950774 4.007582 2.723027 21 H 7.103646 6.609920 5.290237 4.291930 2.934522 22 H 9.179776 8.608383 7.262163 6.358460 4.981067 23 H 8.796784 8.021037 6.683536 6.059625 4.741332 24 H 7.364217 6.519573 5.240959 4.808651 3.667080 25 H 4.871349 4.585591 3.391615 2.138393 1.084548 26 H 2.555239 2.749920 2.163889 1.084320 2.145366 27 H 1.091842 2.013048 3.266404 3.905673 5.299667 28 H 1.098753 2.088671 2.716783 2.830728 4.166768 29 H 1.098786 2.088667 2.716354 2.825341 4.166750 6 7 8 9 10 6 C 0.000000 7 C 1.410326 0.000000 8 C 2.437712 1.385282 0.000000 9 H 3.424872 2.154952 1.085781 0.000000 10 H 2.161886 1.086161 2.136859 2.473040 0.000000 11 N 1.421015 2.443183 3.722407 4.596922 2.655312 12 C 2.453245 3.030120 4.341398 5.050797 2.876920 13 H 2.637386 2.659905 3.917300 4.434501 2.213144 14 C 3.753248 4.337648 5.705775 6.355880 3.983455 15 H 4.595285 5.049891 6.376462 6.944881 4.603582 16 H 3.989223 4.371925 5.750161 6.301974 3.840852 17 O 4.244429 5.164531 6.503553 7.291152 5.029771 18 C 3.755602 4.847269 6.117645 6.990128 4.899067 19 C 2.461098 3.746570 4.888187 5.854098 4.086629 20 H 2.650314 3.933033 4.907500 5.900947 4.410006 21 H 2.866554 4.225597 5.249139 6.262630 4.689853 22 H 4.601177 5.798420 7.008248 7.931327 5.939437 23 H 3.987077 4.891963 6.169787 6.960178 4.812266 24 H 2.843800 3.541056 4.691003 5.447396 3.585407 25 H 2.161070 3.396605 3.862526 4.948102 4.303284 26 H 3.412126 3.867214 3.404756 4.296082 4.952780 27 H 6.056394 5.631750 4.362272 4.422553 6.498589 28 H 5.134660 5.045070 4.023502 4.453579 6.038597 29 H 5.132840 5.040346 4.023103 4.449061 6.022417 11 12 13 14 15 11 N 0.000000 12 C 1.469534 0.000000 13 H 2.106487 1.093103 0.000000 14 C 2.451383 1.526494 2.153844 0.000000 15 H 3.403542 2.167916 2.525992 1.094329 0.000000 16 H 2.739664 2.160745 2.455204 1.102686 1.786755 17 O 2.849337 2.434669 3.367271 1.420995 2.024706 18 C 2.440869 2.817944 3.792258 2.335844 3.261411 19 C 1.459688 2.411646 3.358226 2.827148 3.804443 20 H 2.091340 3.356590 4.177595 3.796951 4.826008 21 H 2.138430 2.742144 3.747081 3.281434 4.066967 22 H 3.392468 3.797321 4.821580 3.261420 4.041060 23 H 2.725605 3.236616 4.014937 2.621980 3.604287 24 H 2.131138 1.105619 1.775304 2.159411 2.455423 25 H 2.738034 3.855202 4.439610 4.959489 5.813966 26 H 4.623959 5.656349 5.866955 6.990113 7.787778 27 H 7.472079 8.293818 8.073130 9.739993 10.432947 28 H 6.492374 7.271155 7.210653 8.738286 9.401602 29 H 6.480059 7.525096 7.503231 8.882043 9.692331 16 17 18 19 20 16 H 0.000000 17 O 2.076631 0.000000 18 C 2.623872 1.420413 0.000000 19 C 3.249182 2.440128 1.528706 0.000000 20 H 4.019634 3.371128 2.154690 1.095417 0.000000 21 H 3.971094 2.739805 2.157365 1.106557 1.781224 22 H 3.604136 2.023963 1.094328 2.168508 2.528558 23 H 2.424861 2.076308 1.102450 2.160614 2.447268 24 H 3.069850 2.732682 3.263642 2.724355 3.731974 25 H 5.419895 4.854511 4.059014 2.547725 2.292676 26 H 7.344192 7.147892 6.395763 4.877188 4.502633 27 H 9.927789 10.248911 9.623176 8.151981 7.823491 28 H 9.092521 9.115026 8.535032 7.017389 6.768897 29 H 9.060050 9.201118 8.401230 6.932121 6.442225 21 22 23 24 25 21 H 0.000000 22 H 2.446764 0.000000 23 H 3.066794 1.786127 0.000000 24 H 2.590490 4.051183 3.952545 0.000000 25 H 2.349736 4.448459 4.572478 3.797395 0.000000 26 H 4.754483 6.851096 6.754268 5.593062 2.435084 27 H 8.178978 10.246969 9.804411 8.318712 5.961108 28 H 6.854874 9.076674 8.885586 7.120836 4.662855 29 H 6.987085 8.923129 8.566311 7.605925 4.669583 26 27 28 29 26 H 0.000000 27 H 3.639026 0.000000 28 H 2.352974 1.785680 0.000000 29 H 2.345884 1.785721 1.788566 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989197 -0.673017 0.239169 2 8 0 4.168483 0.438259 -0.072588 3 6 0 2.811484 0.253553 -0.068900 4 6 0 2.165233 -0.950248 0.211872 5 6 0 0.765929 -1.018094 0.193602 6 6 0 -0.016119 0.098576 -0.123641 7 6 0 0.657062 1.301929 -0.419930 8 6 0 2.039517 1.382728 -0.383936 9 1 0 2.550392 2.311971 -0.617248 10 1 0 0.082568 2.178201 -0.706025 11 7 0 -1.434564 0.058736 -0.199212 12 6 0 -2.155643 1.002146 0.666555 13 1 0 -1.706646 1.995325 0.583656 14 6 0 -3.622384 1.069566 0.249052 15 1 0 -4.189800 1.700001 0.940534 16 1 0 -3.696884 1.496709 -0.764810 17 8 0 -4.229308 -0.214827 0.283793 18 6 0 -3.541597 -1.115503 -0.572600 19 6 0 -2.070967 -1.254762 -0.179158 20 1 0 -1.564583 -1.908146 -0.897909 21 1 0 -2.011226 -1.732035 0.817391 22 1 0 -4.053348 -2.078822 -0.484964 23 1 0 -3.608783 -0.771450 -1.617832 24 1 0 -2.092910 0.692480 1.726066 25 1 0 0.296366 -1.964152 0.440036 26 1 0 2.728385 -1.843426 0.458535 27 1 0 6.018594 -0.313970 0.179610 28 1 0 4.795559 -1.048741 1.253365 29 1 0 4.850580 -1.493802 -0.478068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4196742 0.2932868 0.2700870 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.9626425506 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/546964/Gau-9418.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000127 0.000005 -0.000008 Ang= 0.01 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) = -633.365962648 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0094 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 -0.000002379 0.000001950 -0.000005422 2 8 0.000005632 -0.000001965 0.000004022 3 6 -0.000005606 -0.000001760 -0.000003722 4 6 -0.000007758 -0.000001185 -0.000001456 5 6 0.000013004 -0.000005200 -0.000009344 6 6 0.000007788 -0.000019446 0.000029924 7 6 0.000005424 0.000010648 0.000012841 8 6 0.000000961 0.000000312 -0.000008233 9 1 0.000000895 -0.000000581 0.000000922 10 1 -0.000000746 0.000002240 -0.000002616 11 7 -0.000028527 0.000032388 -0.000054509 12 6 0.000037832 -0.000049813 0.000032357 13 1 -0.000011965 0.000012011 -0.000004320 14 6 -0.000015553 0.000008610 -0.000023547 15 1 0.000000294 -0.000000611 0.000001481 16 1 0.000005779 -0.000003574 0.000002976 17 8 -0.000015456 -0.000006055 -0.000000814 18 6 -0.000014891 0.000016834 -0.000023016 19 6 0.000020602 -0.000009638 0.000066994 20 1 0.000009713 -0.000002401 -0.000009154 21 1 0.000000807 0.000002423 -0.000011144 22 1 0.000002829 -0.000000871 0.000001495 23 1 0.000000779 -0.000000774 0.000003252 24 1 0.000001334 0.000009675 -0.000000999 25 1 -0.000012346 0.000005646 -0.000000258 26 1 0.000001364 0.000001041 0.000001264 27 1 0.000000372 0.000000309 -0.000000102 28 1 0.000000213 -0.000000412 0.000000693 29 1 -0.000000398 0.000000199 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066994 RMS 0.000015230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028968 RMS 0.000006680 Search for a local minimum. Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.68D-07 DEPred=-3.94D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.98D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00568 0.00617 0.00876 0.01200 0.01483 Eigenvalues --- 0.01829 0.01890 0.02023 0.02082 0.02085 Eigenvalues --- 0.02095 0.02102 0.02120 0.02124 0.02149 Eigenvalues --- 0.02193 0.03151 0.04421 0.05030 0.05274 Eigenvalues --- 0.05550 0.05582 0.06253 0.06448 0.08641 Eigenvalues --- 0.08886 0.09021 0.09620 0.10030 0.10638 Eigenvalues --- 0.10703 0.11259 0.11417 0.13356 0.15480 Eigenvalues --- 0.15824 0.15995 0.15999 0.16000 0.16001 Eigenvalues --- 0.16003 0.16026 0.16454 0.19456 0.22001 Eigenvalues --- 0.22876 0.23275 0.23792 0.24998 0.25000 Eigenvalues --- 0.25806 0.26343 0.27858 0.28325 0.30151 Eigenvalues --- 0.32710 0.32791 0.33807 0.33810 0.33920 Eigenvalues --- 0.33975 0.34064 0.34296 0.34472 0.34590 Eigenvalues --- 0.34917 0.35111 0.35294 0.35302 0.35468 Eigenvalues --- 0.35580 0.36145 0.41402 0.41772 0.42710 Eigenvalues --- 0.43103 0.44759 0.45451 0.46022 0.47592 Eigenvalues --- 0.50951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-8.01234158D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82204 0.44820 -0.27381 -0.02853 0.03210 Iteration 1 RMS(Cart)= 0.00038646 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67628 0.00000 -0.00000 0.00001 0.00000 2.67629 R2 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R3 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 R4 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07640 R5 2.58801 -0.00000 0.00001 -0.00002 -0.00001 2.58800 R6 2.63589 -0.00000 -0.00001 0.00000 -0.00001 2.63588 R7 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R8 2.64763 0.00001 -0.00001 0.00003 0.00002 2.64765 R9 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R10 2.64507 0.00001 0.00001 0.00000 0.00001 2.64509 R11 2.04950 -0.00001 0.00000 -0.00002 -0.00002 2.04948 R12 2.66513 -0.00000 -0.00000 0.00000 0.00000 2.66513 R13 2.68533 -0.00002 0.00006 -0.00009 -0.00003 2.68530 R14 2.61780 0.00000 -0.00002 0.00003 0.00001 2.61781 R15 2.05255 -0.00000 0.00001 -0.00002 -0.00001 2.05254 R16 2.05183 -0.00000 0.00000 -0.00000 -0.00000 2.05183 R17 2.77702 -0.00001 0.00002 -0.00002 -0.00000 2.77702 R18 2.75841 0.00001 0.00001 -0.00001 0.00001 2.75842 R19 2.06567 0.00001 -0.00001 0.00003 0.00002 2.06569 R20 2.88466 -0.00003 -0.00014 0.00002 -0.00012 2.88453 R21 2.08932 0.00001 -0.00004 0.00005 0.00001 2.08933 R22 2.06798 0.00000 -0.00002 0.00002 0.00000 2.06798 R23 2.08377 0.00000 -0.00009 0.00008 -0.00001 2.08376 R24 2.68529 -0.00002 -0.00005 0.00004 -0.00001 2.68528 R25 2.68419 -0.00001 -0.00003 0.00003 -0.00000 2.68419 R26 2.88884 -0.00003 -0.00015 0.00004 -0.00011 2.88873 R27 2.06798 0.00000 -0.00002 0.00002 0.00000 2.06798 R28 2.08333 0.00000 -0.00010 0.00009 -0.00001 2.08332 R29 2.07004 0.00001 -0.00001 0.00003 0.00002 2.07006 R30 2.09109 0.00001 -0.00004 0.00005 0.00001 2.09110 A1 1.85076 0.00000 0.00001 -0.00001 0.00000 1.85076 A2 1.94914 -0.00000 0.00000 -0.00001 -0.00000 1.94914 A3 1.94910 -0.00000 0.00001 -0.00001 -0.00000 1.94910 A4 1.90600 0.00000 -0.00001 0.00001 0.00000 1.90600 A5 1.90602 0.00000 -0.00001 0.00001 0.00000 1.90602 A6 1.90165 0.00000 -0.00001 0.00001 0.00000 1.90165 A7 2.05758 0.00001 0.00000 0.00001 0.00001 2.05760 A8 2.18464 0.00000 0.00002 -0.00000 0.00002 2.18466 A9 2.02177 -0.00000 0.00001 -0.00000 0.00000 2.02178 A10 2.07675 -0.00000 -0.00003 0.00000 -0.00002 2.07673 A11 2.09659 0.00000 0.00001 0.00000 0.00001 2.09660 A12 2.11304 0.00000 0.00002 -0.00001 0.00001 2.11306 A13 2.07349 -0.00000 -0.00003 0.00001 -0.00002 2.07346 A14 2.12039 -0.00000 0.00002 -0.00002 0.00000 2.12039 A15 2.06200 -0.00001 -0.00008 0.00003 -0.00005 2.06195 A16 2.10077 0.00001 0.00006 -0.00001 0.00004 2.10081 A17 2.05063 -0.00000 -0.00005 0.00003 -0.00002 2.05061 A18 2.15005 0.00002 0.00008 -0.00004 0.00004 2.15009 A19 2.08198 -0.00002 -0.00003 0.00001 -0.00002 2.08195 A20 2.11842 -0.00000 0.00003 -0.00003 0.00000 2.11842 A21 2.08430 0.00000 0.00004 -0.00001 0.00003 2.08434 A22 2.08017 -0.00000 -0.00007 0.00004 -0.00003 2.08014 A23 2.10338 0.00001 0.00001 0.00001 0.00002 2.10340 A24 2.06910 -0.00000 0.00002 -0.00001 0.00001 2.06911 A25 2.11051 -0.00000 -0.00003 -0.00000 -0.00003 2.11048 A26 2.02692 -0.00000 -0.00008 0.00015 0.00007 2.02699 A27 2.04845 0.00003 0.00006 0.00012 0.00017 2.04862 A28 1.93441 -0.00001 -0.00008 0.00004 -0.00004 1.93437 A29 1.91459 -0.00001 0.00012 -0.00009 0.00003 1.91463 A30 1.91633 0.00001 -0.00002 0.00008 0.00006 1.91639 A31 1.93577 -0.00000 0.00004 -0.00006 -0.00002 1.93575 A32 1.91113 0.00000 -0.00018 0.00020 0.00002 1.91115 A33 1.87953 -0.00000 0.00004 -0.00011 -0.00007 1.87946 A34 1.90603 -0.00000 -0.00000 -0.00003 -0.00003 1.90600 A35 1.92926 0.00000 0.00004 -0.00003 0.00001 1.92927 A36 1.91081 0.00001 0.00006 0.00001 0.00008 1.91088 A37 1.94312 -0.00000 0.00008 -0.00009 -0.00001 1.94311 A38 1.89947 -0.00000 0.00005 -0.00005 0.00001 1.89948 A39 1.85856 -0.00000 -0.00008 0.00006 -0.00003 1.85853 A40 1.92170 -0.00000 -0.00016 0.00010 -0.00006 1.92165 A41 1.93008 0.00001 -0.00015 0.00011 -0.00004 1.93004 A42 1.94804 -0.00000 0.00007 -0.00003 0.00005 1.94809 A43 1.85822 -0.00000 -0.00009 0.00006 -0.00003 1.85820 A44 1.92222 0.00000 -0.00016 0.00009 -0.00007 1.92214 A45 1.92738 0.00000 0.00005 -0.00003 0.00002 1.92740 A46 1.90823 0.00000 0.00007 -0.00004 0.00003 1.90826 A47 1.89879 -0.00000 0.00005 -0.00005 -0.00000 1.89879 A48 1.91125 0.00001 0.00001 0.00009 0.00009 1.91134 A49 1.90305 0.00000 0.00013 -0.00006 0.00007 1.90312 A50 1.95730 -0.00000 0.00002 -0.00005 -0.00003 1.95727 A51 1.90729 -0.00000 -0.00016 0.00009 -0.00007 1.90721 A52 1.89971 -0.00000 -0.00004 0.00006 0.00002 1.89972 A53 1.88461 -0.00000 0.00004 -0.00012 -0.00008 1.88453 D1 3.14108 0.00000 0.00002 0.00003 0.00005 3.14114 D2 -1.06766 0.00000 0.00002 0.00003 0.00006 -1.06761 D3 1.06664 0.00000 0.00003 0.00003 0.00005 1.06669 D4 -0.00634 -0.00000 0.00003 -0.00005 -0.00002 -0.00636 D5 -3.14140 -0.00000 -0.00003 -0.00006 -0.00009 -3.14148 D6 3.13472 -0.00000 -0.00004 0.00002 -0.00003 3.13470 D7 0.00594 0.00000 -0.00003 0.00003 0.00000 0.00594 D8 -0.01359 0.00000 0.00002 0.00002 0.00004 -0.01355 D9 3.14081 0.00000 0.00002 0.00004 0.00007 3.14088 D10 3.13173 0.00000 0.00005 -0.00001 0.00004 3.13176 D11 0.01119 0.00000 0.00001 -0.00000 0.00001 0.01120 D12 -0.00376 -0.00000 -0.00001 -0.00002 -0.00002 -0.00379 D13 -3.12430 -0.00000 -0.00004 -0.00001 -0.00005 -3.12435 D14 0.01808 0.00000 0.00000 0.00001 0.00002 0.01809 D15 -3.11640 0.00000 0.00002 0.00004 0.00007 -3.11633 D16 -3.13603 -0.00000 -0.00000 -0.00000 -0.00001 -3.13604 D17 0.01267 0.00000 0.00002 0.00003 0.00004 0.01272 D18 -0.00482 -0.00000 -0.00003 -0.00006 -0.00008 -0.00490 D19 3.10148 0.00000 0.00002 -0.00002 -0.00000 3.10148 D20 3.12950 -0.00000 -0.00005 -0.00009 -0.00014 3.12937 D21 -0.04738 -0.00000 -0.00001 -0.00005 -0.00006 -0.04743 D22 -0.01282 0.00000 0.00004 0.00006 0.00010 -0.01272 D23 3.10242 0.00000 0.00005 0.00004 0.00010 3.10251 D24 -3.12055 -0.00000 -0.00001 0.00003 0.00002 -3.12053 D25 -0.00531 -0.00000 0.00000 0.00001 0.00001 -0.00530 D26 2.15070 0.00001 0.00014 0.00049 0.00063 2.15133 D27 -0.19556 0.00000 0.00030 0.00011 0.00041 -0.19515 D28 -1.02679 0.00001 0.00018 0.00053 0.00071 -1.02607 D29 2.91014 0.00001 0.00035 0.00015 0.00050 2.91064 D30 0.01728 -0.00000 -0.00002 -0.00003 -0.00005 0.01723 D31 3.13730 -0.00000 0.00002 -0.00004 -0.00002 3.13729 D32 -3.09802 -0.00000 -0.00004 -0.00001 -0.00004 -3.09807 D33 0.02201 -0.00000 0.00000 -0.00002 -0.00001 0.02199 D34 0.81468 -0.00002 0.00027 -0.00057 -0.00030 0.81438 D35 2.91567 -0.00001 0.00011 -0.00033 -0.00022 2.91545 D36 -1.25938 -0.00001 0.00012 -0.00034 -0.00023 -1.25961 D37 -3.07269 0.00000 0.00017 -0.00018 -0.00001 -3.07270 D38 -0.97170 0.00001 0.00001 0.00006 0.00008 -0.97162 D39 1.13644 0.00001 0.00002 0.00004 0.00007 1.13651 D40 -2.92700 -0.00000 -0.00019 0.00025 0.00006 -2.92694 D41 -0.84093 0.00000 -0.00030 0.00037 0.00007 -0.84085 D42 1.24538 -0.00000 -0.00015 0.00015 -0.00000 1.24538 D43 0.97049 -0.00001 -0.00002 -0.00016 -0.00018 0.97031 D44 3.05657 -0.00000 -0.00014 -0.00004 -0.00018 3.05639 D45 -1.14031 -0.00001 0.00001 -0.00026 -0.00025 -1.14056 D46 3.05388 0.00000 0.00009 -0.00003 0.00006 3.05394 D47 -1.13703 0.00000 0.00022 -0.00010 0.00012 -1.13691 D48 0.99189 0.00000 0.00012 -0.00002 0.00009 0.99199 D49 -1.12622 0.00000 0.00012 0.00004 0.00015 -1.12607 D50 0.96606 0.00000 0.00025 -0.00003 0.00022 0.96627 D51 3.09498 0.00000 0.00014 0.00004 0.00019 3.09517 D52 0.92788 -0.00000 0.00006 0.00001 0.00007 0.92795 D53 3.02015 -0.00000 0.00019 -0.00006 0.00013 3.02028 D54 -1.13411 -0.00000 0.00008 0.00002 0.00010 -1.13401 D55 -1.02021 -0.00000 -0.00005 -0.00000 -0.00005 -1.02026 D56 -3.12430 -0.00000 -0.00009 0.00005 -0.00004 -3.12434 D57 1.10239 0.00000 -0.00002 0.00002 -0.00000 1.10239 D58 1.02502 -0.00000 0.00002 -0.00007 -0.00005 1.02497 D59 3.12945 0.00000 0.00007 -0.00008 -0.00001 3.12943 D60 -1.09798 -0.00000 -0.00001 -0.00006 -0.00007 -1.09805 D61 -0.99900 0.00000 -0.00008 0.00020 0.00012 -0.99888 D62 -3.08246 -0.00001 -0.00014 0.00016 0.00002 -3.08245 D63 1.14636 0.00000 -0.00007 0.00022 0.00015 1.14651 D64 -3.06248 0.00000 -0.00005 0.00015 0.00011 -3.06237 D65 1.13724 -0.00001 -0.00011 0.00012 0.00001 1.13725 D66 -0.91712 0.00000 -0.00004 0.00018 0.00014 -0.91698 D67 1.13207 0.00000 -0.00018 0.00026 0.00008 1.13214 D68 -0.95140 -0.00001 -0.00025 0.00023 -0.00002 -0.95142 D69 -3.00577 0.00000 -0.00018 0.00029 0.00011 -3.00566 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-3.633882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4162 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3695 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4036 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3997 -DE/DX = 0.0 ! ! R11 R(5,25) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4103 -DE/DX = 0.0 ! ! R13 R(6,11) 1.421 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3853 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4695 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4597 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R20 R(12,14) 1.5265 -DE/DX = 0.0 ! ! R21 R(12,24) 1.1056 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0943 -DE/DX = 0.0 ! ! R23 R(14,16) 1.1027 -DE/DX = 0.0 ! ! R24 R(14,17) 1.421 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4204 -DE/DX = 0.0 ! ! R26 R(18,19) 1.5287 -DE/DX = 0.0 ! ! R27 R(18,22) 1.0943 -DE/DX = 0.0 ! ! R28 R(18,23) 1.1024 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0954 -DE/DX = 0.0 ! ! R30 R(19,21) 1.1066 -DE/DX = 0.0 ! ! A1 A(2,1,27) 106.0406 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6777 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.6752 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.2055 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.2067 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.9565 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8909 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1708 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8391 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.9891 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.1255 -DE/DX = 0.0 ! ! A12 A(3,4,26) 121.0685 -DE/DX = 0.0 ! ! A13 A(5,4,26) 118.802 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.4894 -DE/DX = 0.0 ! ! A15 A(4,5,25) 118.1441 -DE/DX = 0.0 ! ! A16 A(6,5,25) 120.3653 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.4924 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.1886 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.2886 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3763 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4218 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.1849 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.5148 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5508 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9231 -DE/DX = 0.0 ! ! A26 A(6,11,12) 116.1337 -DE/DX = 0.0 ! ! A27 A(6,11,19) 117.3674 -DE/DX = 0.0 ! ! A28 A(12,11,19) 110.8338 -DE/DX = 0.0 ! ! A29 A(11,12,13) 109.698 -DE/DX = 0.0 ! ! A30 A(11,12,14) 109.7976 -DE/DX = 0.0 ! ! A31 A(11,12,24) 110.9115 -DE/DX = 0.0 ! ! A32 A(13,12,14) 109.4999 -DE/DX = 0.0 ! ! A33 A(13,12,24) 107.689 -DE/DX = 0.0 ! ! A34 A(14,12,24) 109.2073 -DE/DX = 0.0 ! ! A35 A(12,14,15) 110.5382 -DE/DX = 0.0 ! ! A36 A(12,14,16) 109.4813 -DE/DX = 0.0 ! ! A37 A(12,14,17) 111.3328 -DE/DX = 0.0 ! ! A38 A(15,14,16) 108.8317 -DE/DX = 0.0 ! ! A39 A(15,14,17) 106.4874 -DE/DX = 0.0 ! ! A40 A(16,14,17) 110.1055 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.5856 -DE/DX = 0.0 ! ! A42 A(17,18,19) 111.6145 -DE/DX = 0.0 ! ! A43 A(17,18,22) 106.4684 -DE/DX = 0.0 ! ! A44 A(17,18,23) 110.1349 -DE/DX = 0.0 ! ! A45 A(19,18,22) 110.4306 -DE/DX = 0.0 ! ! A46 A(19,18,23) 109.3337 -DE/DX = 0.0 ! ! A47 A(22,18,23) 108.7927 -DE/DX = 0.0 ! ! A48 A(11,19,18) 109.5065 -DE/DX = 0.0 ! ! A49 A(11,19,20) 109.0366 -DE/DX = 0.0 ! ! A50 A(11,19,21) 112.145 -DE/DX = 0.0 ! ! A51 A(18,19,20) 109.2796 -DE/DX = 0.0 ! ! A52 A(18,19,21) 108.8451 -DE/DX = 0.0 ! ! A53 A(20,19,21) 107.9803 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.9707 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.1726 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.114 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.363 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.9889 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.6063 -DE/DX = 0.0 ! ! D7 D(2,3,4,26) 0.3402 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.7787 -DE/DX = 0.0 ! ! D9 D(8,3,4,26) 179.9552 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.4347 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.6413 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.2156 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.009 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.0359 -DE/DX = 0.0 ! ! D15 D(3,4,5,25) -178.5566 -DE/DX = 0.0 ! ! D16 D(26,4,5,6) -179.6815 -DE/DX = 0.0 ! ! D17 D(26,4,5,25) 0.726 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.2761 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.702 -DE/DX = 0.0 ! ! D20 D(25,5,6,7) 179.3074 -DE/DX = 0.0 ! ! D21 D(25,5,6,11) -2.7145 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.7344 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 177.7556 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.7944 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.3044 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 123.2259 -DE/DX = 0.0 ! ! D27 D(5,6,11,19) -11.2049 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -58.8306 -DE/DX = 0.0 ! ! D29 D(7,6,11,19) 166.7386 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.9899 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 179.7543 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -177.5036 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 1.2609 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 46.6776 -DE/DX = 0.0 ! ! D35 D(6,11,12,14) 167.0554 -DE/DX = 0.0 ! ! D36 D(6,11,12,24) -72.1573 -DE/DX = 0.0 ! ! D37 D(19,11,12,13) -176.0519 -DE/DX = 0.0 ! ! D38 D(19,11,12,14) -55.6741 -DE/DX = 0.0 ! ! D39 D(19,11,12,24) 65.1132 -DE/DX = 0.0 ! ! D40 D(6,11,19,18) -167.7048 -DE/DX = 0.0 ! ! D41 D(6,11,19,20) -48.1815 -DE/DX = 0.0 ! ! D42 D(6,11,19,21) 71.3552 -DE/DX = 0.0 ! ! D43 D(12,11,19,18) 55.605 -DE/DX = 0.0 ! ! D44 D(12,11,19,20) 175.1283 -DE/DX = 0.0 ! ! D45 D(12,11,19,21) -65.335 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) 174.9745 -DE/DX = 0.0 ! ! D47 D(11,12,14,16) -65.147 -DE/DX = 0.0 ! ! D48 D(11,12,14,17) 56.8314 -DE/DX = 0.0 ! ! D49 D(13,12,14,15) -64.5276 -DE/DX = 0.0 ! ! D50 D(13,12,14,16) 55.3509 -DE/DX = 0.0 ! ! D51 D(13,12,14,17) 177.3293 -DE/DX = 0.0 ! ! D52 D(24,12,14,15) 53.1636 -DE/DX = 0.0 ! ! D53 D(24,12,14,16) 173.0421 -DE/DX = 0.0 ! ! D54 D(24,12,14,17) -64.9794 -DE/DX = 0.0 ! ! D55 D(12,14,17,18) -58.4535 -DE/DX = 0.0 ! ! D56 D(15,14,17,18) -179.0094 -DE/DX = 0.0 ! ! D57 D(16,14,17,18) 63.1626 -DE/DX = 0.0 ! ! D58 D(14,17,18,19) 58.729 -DE/DX = 0.0 ! ! D59 D(14,17,18,22) 179.304 -DE/DX = 0.0 ! ! D60 D(14,17,18,23) -62.9096 -DE/DX = 0.0 ! ! D61 D(17,18,19,11) -57.2384 -DE/DX = 0.0 ! ! D62 D(17,18,19,20) -176.6122 -DE/DX = 0.0 ! ! D63 D(17,18,19,21) 65.6813 -DE/DX = 0.0 ! ! D64 D(22,18,19,11) -175.467 -DE/DX = 0.0 ! ! D65 D(22,18,19,20) 65.1591 -DE/DX = 0.0 ! ! D66 D(22,18,19,21) -52.5473 -DE/DX = 0.0 ! ! D67 D(23,18,19,11) 64.8626 -DE/DX = 0.0 ! ! D68 D(23,18,19,20) -54.5113 -DE/DX = 0.0 ! ! D69 D(23,18,19,21) -172.2178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001233 0.004543 -0.018496 2 8 0 -0.005465 0.026838 1.397541 3 6 0 1.201681 0.012729 2.044204 4 6 0 2.447753 -0.029294 1.418784 5 6 0 3.619979 -0.031702 2.186162 6 6 0 3.578057 -0.014145 3.585136 7 6 0 2.308198 0.012182 4.198147 8 6 0 1.144798 0.035570 3.446510 9 1 0 0.170845 0.051773 3.926170 10 1 0 2.238272 -0.010719 5.281813 11 7 0 4.741940 -0.063591 4.398902 12 6 0 4.914275 1.043336 5.349978 13 1 0 3.975409 1.223118 5.880151 14 6 0 6.008746 0.695325 6.355565 15 1 0 6.209196 1.545721 7.014504 16 1 0 5.685332 -0.161909 6.969137 17 8 0 7.234092 0.393751 5.702259 18 6 0 7.065958 -0.691725 4.801679 19 6 0 6.005658 -0.386505 3.743593 20 1 0 5.863954 -1.267912 3.108786 21 1 0 6.367033 0.440785 3.103696 22 1 0 8.039533 -0.857315 4.330208 23 1 0 6.779284 -1.601925 5.353720 24 1 0 5.187085 1.976739 4.823930 25 1 0 4.571746 -0.040852 1.666257 26 1 0 2.530946 -0.048654 0.337834 27 1 0 -1.046460 0.020232 -0.325436 28 1 0 0.513315 0.882538 -0.435815 29 1 0 0.478368 -0.905467 -0.407797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416228 0.000000 3 C 2.386603 1.369516 0.000000 4 C 2.837671 2.453952 1.394851 0.000000 5 C 4.237588 3.710686 2.422868 1.401067 0.000000 6 C 5.077419 4.198676 2.832376 2.443542 1.399712 7 C 4.806477 3.632719 2.421539 2.783174 2.402245 8 C 3.648968 2.349777 1.403644 2.411135 2.778403 9 H 3.948592 2.534891 2.146146 3.387900 3.864081 10 H 5.753073 4.485904 3.399585 3.868749 3.390075 11 N 6.480150 5.617312 4.252512 3.761061 2.481136 12 C 7.351025 6.392094 5.076774 4.763250 3.583384 13 H 7.216165 6.113284 4.886010 4.879146 3.917456 14 C 8.786128 7.823018 6.493199 6.130053 4.859907 15 H 9.506688 8.513477 7.220052 6.923959 5.701333 16 H 9.009089 7.966397 6.662475 6.426968 5.211476 17 O 9.229993 8.430683 7.065162 6.437093 5.060214 18 C 8.580746 7.880959 6.518409 5.762865 4.376224 19 C 7.096432 6.465942 5.111311 4.265094 2.871052 20 H 6.765392 6.249385 4.950774 4.007582 2.723027 21 H 7.103646 6.609920 5.290237 4.291930 2.934522 22 H 9.179776 8.608383 7.262163 6.358460 4.981067 23 H 8.796784 8.021037 6.683536 6.059625 4.741332 24 H 7.364217 6.519573 5.240959 4.808651 3.667080 25 H 4.871349 4.585591 3.391615 2.138393 1.084548 26 H 2.555239 2.749920 2.163889 1.084320 2.145366 27 H 1.091842 2.013048 3.266404 3.905673 5.299667 28 H 1.098753 2.088671 2.716783 2.830728 4.166768 29 H 1.098786 2.088667 2.716354 2.825341 4.166750 6 7 8 9 10 6 C 0.000000 7 C 1.410326 0.000000 8 C 2.437712 1.385282 0.000000 9 H 3.424872 2.154952 1.085781 0.000000 10 H 2.161886 1.086161 2.136859 2.473040 0.000000 11 N 1.421015 2.443183 3.722407 4.596922 2.655312 12 C 2.453245 3.030120 4.341398 5.050797 2.876920 13 H 2.637386 2.659905 3.917300 4.434501 2.213144 14 C 3.753248 4.337648 5.705775 6.355880 3.983455 15 H 4.595285 5.049891 6.376462 6.944881 4.603582 16 H 3.989223 4.371925 5.750161 6.301974 3.840852 17 O 4.244429 5.164531 6.503553 7.291152 5.029771 18 C 3.755602 4.847269 6.117645 6.990128 4.899067 19 C 2.461098 3.746570 4.888187 5.854098 4.086629 20 H 2.650314 3.933033 4.907500 5.900947 4.410006 21 H 2.866554 4.225597 5.249139 6.262630 4.689853 22 H 4.601177 5.798420 7.008248 7.931327 5.939437 23 H 3.987077 4.891963 6.169787 6.960178 4.812266 24 H 2.843800 3.541056 4.691003 5.447396 3.585407 25 H 2.161070 3.396605 3.862526 4.948102 4.303284 26 H 3.412126 3.867214 3.404756 4.296082 4.952780 27 H 6.056394 5.631750 4.362272 4.422553 6.498589 28 H 5.134660 5.045070 4.023502 4.453579 6.038597 29 H 5.132840 5.040346 4.023103 4.449061 6.022417 11 12 13 14 15 11 N 0.000000 12 C 1.469534 0.000000 13 H 2.106487 1.093103 0.000000 14 C 2.451383 1.526494 2.153844 0.000000 15 H 3.403542 2.167916 2.525992 1.094329 0.000000 16 H 2.739664 2.160745 2.455204 1.102686 1.786755 17 O 2.849337 2.434669 3.367271 1.420995 2.024706 18 C 2.440869 2.817944 3.792258 2.335844 3.261411 19 C 1.459688 2.411646 3.358226 2.827148 3.804443 20 H 2.091340 3.356590 4.177595 3.796951 4.826008 21 H 2.138430 2.742144 3.747081 3.281434 4.066967 22 H 3.392468 3.797321 4.821580 3.261420 4.041060 23 H 2.725605 3.236616 4.014937 2.621980 3.604287 24 H 2.131138 1.105619 1.775304 2.159411 2.455423 25 H 2.738034 3.855202 4.439610 4.959489 5.813966 26 H 4.623959 5.656349 5.866955 6.990113 7.787778 27 H 7.472079 8.293818 8.073130 9.739993 10.432947 28 H 6.492374 7.271155 7.210653 8.738286 9.401602 29 H 6.480059 7.525096 7.503231 8.882043 9.692331 16 17 18 19 20 16 H 0.000000 17 O 2.076631 0.000000 18 C 2.623872 1.420413 0.000000 19 C 3.249182 2.440128 1.528706 0.000000 20 H 4.019634 3.371128 2.154690 1.095417 0.000000 21 H 3.971094 2.739805 2.157365 1.106557 1.781224 22 H 3.604136 2.023963 1.094328 2.168508 2.528558 23 H 2.424861 2.076308 1.102450 2.160614 2.447268 24 H 3.069850 2.732682 3.263642 2.724355 3.731974 25 H 5.419895 4.854511 4.059014 2.547725 2.292676 26 H 7.344192 7.147892 6.395763 4.877188 4.502633 27 H 9.927789 10.248911 9.623176 8.151981 7.823491 28 H 9.092521 9.115026 8.535032 7.017389 6.768897 29 H 9.060050 9.201118 8.401230 6.932121 6.442225 21 22 23 24 25 21 H 0.000000 22 H 2.446764 0.000000 23 H 3.066794 1.786127 0.000000 24 H 2.590490 4.051183 3.952545 0.000000 25 H 2.349736 4.448459 4.572478 3.797395 0.000000 26 H 4.754483 6.851096 6.754268 5.593062 2.435084 27 H 8.178978 10.246969 9.804411 8.318712 5.961108 28 H 6.854874 9.076674 8.885586 7.120836 4.662855 29 H 6.987085 8.923129 8.566311 7.605925 4.669583 26 27 28 29 26 H 0.000000 27 H 3.639026 0.000000 28 H 2.352974 1.785680 0.000000 29 H 2.345884 1.785721 1.788566 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989197 -0.673017 0.239169 2 8 0 4.168483 0.438259 -0.072588 3 6 0 2.811484 0.253553 -0.068900 4 6 0 2.165233 -0.950248 0.211872 5 6 0 0.765929 -1.018094 0.193602 6 6 0 -0.016119 0.098576 -0.123641 7 6 0 0.657062 1.301929 -0.419930 8 6 0 2.039517 1.382728 -0.383936 9 1 0 2.550392 2.311971 -0.617248 10 1 0 0.082568 2.178201 -0.706025 11 7 0 -1.434564 0.058736 -0.199212 12 6 0 -2.155643 1.002146 0.666555 13 1 0 -1.706646 1.995325 0.583656 14 6 0 -3.622384 1.069566 0.249052 15 1 0 -4.189800 1.700001 0.940534 16 1 0 -3.696884 1.496709 -0.764810 17 8 0 -4.229308 -0.214827 0.283793 18 6 0 -3.541597 -1.115503 -0.572600 19 6 0 -2.070967 -1.254762 -0.179158 20 1 0 -1.564583 -1.908146 -0.897909 21 1 0 -2.011226 -1.732035 0.817391 22 1 0 -4.053348 -2.078822 -0.484964 23 1 0 -3.608783 -0.771450 -1.617832 24 1 0 -2.092910 0.692480 1.726066 25 1 0 0.296366 -1.964152 0.440036 26 1 0 2.728385 -1.843426 0.458535 27 1 0 6.018594 -0.313970 0.179610 28 1 0 4.795559 -1.048741 1.253365 29 1 0 4.850580 -1.493802 -0.478068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4196742 0.2932868 0.2700870 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17124 -19.14652 -14.33848 -10.23743 -10.23724 Alpha occ. eigenvalues -- -10.23010 -10.22991 -10.21402 -10.21331 -10.21265 Alpha occ. eigenvalues -- -10.18385 -10.18326 -10.18319 -10.18089 -1.05662 Alpha occ. eigenvalues -- -1.03462 -0.93284 -0.83817 -0.77316 -0.75259 Alpha occ. eigenvalues -- -0.74196 -0.70536 -0.66570 -0.65617 -0.60505 Alpha occ. eigenvalues -- -0.58878 -0.56085 -0.53573 -0.51377 -0.48434 Alpha occ. eigenvalues -- -0.47425 -0.46906 -0.46336 -0.45271 -0.45054 Alpha occ. eigenvalues -- -0.43555 -0.43153 -0.41904 -0.40685 -0.39140 Alpha occ. eigenvalues -- -0.38169 -0.37097 -0.36599 -0.35815 -0.34823 Alpha occ. eigenvalues -- -0.32180 -0.31748 -0.30712 -0.26244 -0.24582 Alpha occ. eigenvalues -- -0.24230 -0.18638 Alpha virt. eigenvalues -- 0.00306 0.02311 0.09214 0.09941 0.10983 Alpha virt. eigenvalues -- 0.11455 0.12394 0.12781 0.14080 0.14906 Alpha virt. eigenvalues -- 0.15379 0.15628 0.16056 0.16589 0.17018 Alpha virt. eigenvalues -- 0.17250 0.18396 0.18647 0.19823 0.20761 Alpha virt. eigenvalues -- 0.23019 0.24112 0.24853 0.25108 0.26314 Alpha virt. eigenvalues -- 0.27419 0.28066 0.33584 0.35109 0.35278 Alpha virt. eigenvalues -- 0.38667 0.48129 0.49830 0.50818 0.52862 Alpha virt. eigenvalues -- 0.53219 0.53847 0.54743 0.55545 0.55896 Alpha virt. eigenvalues -- 0.56484 0.56832 0.58025 0.58804 0.59498 Alpha virt. eigenvalues -- 0.59771 0.61277 0.61988 0.62538 0.63013 Alpha virt. eigenvalues -- 0.64778 0.67127 0.68133 0.68372 0.72561 Alpha virt. eigenvalues -- 0.74509 0.75235 0.76311 0.77774 0.79376 Alpha virt. eigenvalues -- 0.82430 0.84073 0.84238 0.84731 0.84925 Alpha virt. eigenvalues -- 0.85239 0.86145 0.87299 0.87837 0.88730 Alpha virt. eigenvalues -- 0.89478 0.91595 0.92297 0.93042 0.93970 Alpha virt. eigenvalues -- 0.94400 0.95944 0.97330 0.99799 1.00917 Alpha virt. eigenvalues -- 1.01435 1.03824 1.05281 1.06691 1.08937 Alpha virt. eigenvalues -- 1.13369 1.15875 1.17196 1.17838 1.19272 Alpha virt. eigenvalues -- 1.20419 1.24227 1.26646 1.29349 1.31319 Alpha virt. eigenvalues -- 1.35692 1.37325 1.37942 1.40180 1.41166 Alpha virt. eigenvalues -- 1.42687 1.46304 1.46835 1.48419 1.51980 Alpha virt. eigenvalues -- 1.52725 1.53198 1.56296 1.62315 1.66907 Alpha virt. eigenvalues -- 1.68381 1.70155 1.71722 1.78503 1.79057 Alpha virt. eigenvalues -- 1.81415 1.83010 1.84239 1.85429 1.86201 Alpha virt. eigenvalues -- 1.89649 1.92686 1.96209 1.97009 1.97988 Alpha virt. eigenvalues -- 1.99317 2.00855 2.01196 2.03061 2.04683 Alpha virt. eigenvalues -- 2.06433 2.07193 2.09871 2.10429 2.11079 Alpha virt. eigenvalues -- 2.11985 2.12531 2.14524 2.15284 2.17853 Alpha virt. eigenvalues -- 2.20330 2.24816 2.25504 2.26330 2.29956 Alpha virt. eigenvalues -- 2.31810 2.32268 2.35568 2.35959 2.42061 Alpha virt. eigenvalues -- 2.44282 2.45655 2.48996 2.50151 2.54025 Alpha virt. eigenvalues -- 2.55184 2.59339 2.61367 2.63391 2.66707 Alpha virt. eigenvalues -- 2.69628 2.70269 2.74549 2.74648 2.77112 Alpha virt. eigenvalues -- 2.79331 2.80508 2.87128 2.94209 2.99149 Alpha virt. eigenvalues -- 3.01899 3.05562 3.22251 3.43928 3.95191 Alpha virt. eigenvalues -- 4.06076 4.11404 4.12031 4.13033 4.20939 Alpha virt. eigenvalues -- 4.23953 4.32657 4.32900 4.37916 4.45632 Alpha virt. eigenvalues -- 4.51804 4.54217 4.79405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890467 0.252628 -0.044166 -0.006805 0.000407 -0.000010 2 O 0.252628 8.204935 0.276280 -0.061721 0.003981 0.000171 3 C -0.044166 0.276280 4.514691 0.478293 -0.004290 -0.033959 4 C -0.006805 -0.061721 0.478293 5.126643 0.457836 -0.010444 5 C 0.000407 0.003981 -0.004290 0.457836 5.046628 0.534388 6 C -0.000010 0.000171 -0.033959 -0.010444 0.534388 4.547094 7 C -0.000121 0.003172 -0.019790 -0.041991 -0.057096 0.524467 8 C 0.004132 -0.053280 0.536892 -0.065074 -0.039524 -0.019327 9 H -0.000227 0.000099 -0.036721 0.007772 0.000104 0.004042 10 H 0.000003 -0.000057 0.004513 0.000092 0.007038 -0.042410 11 N -0.000000 0.000000 0.000271 0.006251 -0.071154 0.297240 12 C -0.000000 -0.000000 0.000000 -0.000049 0.001946 -0.037291 13 H 0.000000 -0.000000 -0.000006 0.000011 -0.000324 -0.007391 14 C 0.000000 0.000000 -0.000000 0.000002 -0.000113 0.003447 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000004 -0.000050 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000004 -0.000360 17 O -0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000118 18 C 0.000000 -0.000000 0.000000 -0.000005 0.000607 0.003323 19 C 0.000000 -0.000000 -0.000003 0.000111 -0.009102 -0.042285 20 H 0.000000 0.000000 -0.000012 0.000097 0.004256 -0.004520 21 H 0.000000 0.000000 -0.000003 -0.000193 0.002106 -0.002596 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000085 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000219 24 H 0.000000 0.000000 -0.000008 -0.000092 0.001834 0.000881 25 H -0.000009 -0.000048 0.003148 -0.042092 0.351609 -0.040440 26 H 0.005978 -0.007729 -0.045598 0.350023 -0.035538 0.002960 27 H 0.386314 -0.033859 0.003219 0.000208 0.000003 -0.000000 28 H 0.361719 -0.036283 -0.004054 0.005003 -0.000218 0.000003 29 H 0.361261 -0.036182 -0.004485 0.005145 -0.000159 -0.000008 7 8 9 10 11 12 1 C -0.000121 0.004132 -0.000227 0.000003 -0.000000 -0.000000 2 O 0.003172 -0.053280 0.000099 -0.000057 0.000000 -0.000000 3 C -0.019790 0.536892 -0.036721 0.004513 0.000271 0.000000 4 C -0.041991 -0.065074 0.007772 0.000092 0.006251 -0.000049 5 C -0.057096 -0.039524 0.000104 0.007038 -0.071154 0.001946 6 C 0.524467 -0.019327 0.004042 -0.042410 0.297240 -0.037291 7 C 4.982115 0.529192 -0.040505 0.346893 -0.064407 -0.010124 8 C 0.529192 4.973794 0.343174 -0.040374 0.004743 0.000079 9 H -0.040505 0.343174 0.593312 -0.006885 -0.000096 0.000001 10 H 0.346893 -0.040374 -0.006885 0.604895 -0.005025 -0.000114 11 N -0.064407 0.004743 -0.000096 -0.005025 7.012817 0.304315 12 C -0.010124 0.000079 0.000001 -0.000114 0.304315 5.038745 13 H 0.005291 -0.000068 0.000012 0.002672 -0.039163 0.357002 14 C 0.000207 -0.000002 -0.000000 -0.000327 -0.043636 0.343801 15 H -0.000005 0.000000 0.000000 0.000016 0.003875 -0.035927 16 H 0.000013 0.000000 -0.000000 0.000107 -0.000214 -0.053485 17 O 0.000001 0.000000 0.000000 -0.000000 -0.007746 -0.043489 18 C -0.000183 0.000002 -0.000000 -0.000010 -0.044029 -0.016214 19 C 0.005097 -0.000116 0.000002 -0.000099 0.307785 -0.044311 20 H 0.000077 -0.000024 0.000000 -0.000006 -0.039515 0.006513 21 H -0.000040 0.000010 -0.000000 0.000024 -0.052815 -0.007939 22 H 0.000003 -0.000000 0.000000 0.000000 0.003933 -0.000359 23 H -0.000011 -0.000000 -0.000000 0.000008 -0.000713 -0.000988 24 H 0.001276 0.000014 -0.000001 0.000403 -0.055902 0.342552 25 H 0.005559 0.000613 0.000015 -0.000187 -0.012044 0.000044 26 H 0.000755 0.004669 -0.000181 0.000016 -0.000108 0.000001 27 H 0.000004 -0.000110 -0.000030 -0.000000 -0.000000 0.000000 28 H -0.000004 0.000065 0.000033 -0.000000 0.000000 0.000000 29 H -0.000002 0.000019 0.000027 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000006 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C 0.000011 0.000002 -0.000000 -0.000000 0.000000 -0.000005 5 C -0.000324 -0.000113 0.000004 -0.000004 -0.000008 0.000607 6 C -0.007391 0.003447 -0.000050 -0.000360 -0.000118 0.003323 7 C 0.005291 0.000207 -0.000005 0.000013 0.000001 -0.000183 8 C -0.000068 -0.000002 0.000000 0.000000 0.000000 0.000002 9 H 0.000012 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.002672 -0.000327 0.000016 0.000107 -0.000000 -0.000010 11 N -0.039163 -0.043636 0.003875 -0.000214 -0.007746 -0.044029 12 C 0.357002 0.343801 -0.035927 -0.053485 -0.043489 -0.016214 13 H 0.585734 -0.020733 -0.000394 -0.000874 0.003064 0.000108 14 C -0.020733 4.863703 0.372393 0.349995 0.263530 -0.040105 15 H -0.000394 0.372393 0.582111 -0.036770 -0.035654 0.006368 16 H -0.000874 0.349995 -0.036770 0.642676 -0.041854 -0.009143 17 O 0.003064 0.263530 -0.035654 -0.041854 8.182903 0.264089 18 C 0.000108 -0.040105 0.006368 -0.009143 0.264089 4.859005 19 C 0.005971 -0.015988 -0.000415 -0.001002 -0.043887 0.351461 20 H -0.000120 -0.000078 0.000010 0.000055 0.003034 -0.018748 21 H -0.000269 -0.000159 0.000091 0.000478 0.000300 -0.044292 22 H 0.000011 0.006420 -0.000199 -0.000071 -0.035655 0.372398 23 H 0.000064 -0.009155 -0.000066 0.015010 -0.041501 0.349963 24 H -0.039433 -0.041733 -0.001609 0.007132 0.000125 -0.000415 25 H -0.000005 -0.000010 0.000000 -0.000000 0.000000 -0.000022 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000003 -0.000012 -0.000003 -0.000000 0.000000 -0.000008 4 C 0.000111 0.000097 -0.000193 -0.000000 -0.000000 -0.000092 5 C -0.009102 0.004256 0.002106 -0.000006 -0.000017 0.001834 6 C -0.042285 -0.004520 -0.002596 -0.000085 -0.000219 0.000881 7 C 0.005097 0.000077 -0.000040 0.000003 -0.000011 0.001276 8 C -0.000116 -0.000024 0.000010 -0.000000 -0.000000 0.000014 9 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000099 -0.000006 0.000024 0.000000 0.000008 0.000403 11 N 0.307785 -0.039515 -0.052815 0.003933 -0.000713 -0.055902 12 C -0.044311 0.006513 -0.007939 -0.000359 -0.000988 0.342552 13 H 0.005971 -0.000120 -0.000269 0.000011 0.000064 -0.039433 14 C -0.015988 -0.000078 -0.000159 0.006420 -0.009155 -0.041733 15 H -0.000415 0.000010 0.000091 -0.000199 -0.000066 -0.001609 16 H -0.001002 0.000055 0.000478 -0.000071 0.015010 0.007132 17 O -0.043887 0.003034 0.000300 -0.035655 -0.041501 0.000125 18 C 0.351461 -0.018748 -0.044292 0.372398 0.349963 -0.000415 19 C 5.017937 0.355598 0.340235 -0.036601 -0.051896 -0.008014 20 H 0.355598 0.590217 -0.045366 -0.000480 -0.001452 -0.000346 21 H 0.340235 -0.045366 0.659768 -0.001590 0.007202 0.013530 22 H -0.036601 -0.000480 -0.001590 0.584011 -0.037081 0.000090 23 H -0.051896 -0.001452 0.007202 -0.037081 0.640440 0.000479 24 H -0.008014 -0.000346 0.013530 0.000090 0.000479 0.645269 25 H 0.007258 0.000145 0.002842 0.000018 0.000007 0.000058 26 H -0.000002 -0.000001 0.000007 0.000000 0.000000 0.000001 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000009 0.005978 0.386314 0.361719 0.361261 2 O -0.000048 -0.007729 -0.033859 -0.036283 -0.036182 3 C 0.003148 -0.045598 0.003219 -0.004054 -0.004485 4 C -0.042092 0.350023 0.000208 0.005003 0.005145 5 C 0.351609 -0.035538 0.000003 -0.000218 -0.000159 6 C -0.040440 0.002960 -0.000000 0.000003 -0.000008 7 C 0.005559 0.000755 0.000004 -0.000004 -0.000002 8 C 0.000613 0.004669 -0.000110 0.000065 0.000019 9 H 0.000015 -0.000181 -0.000030 0.000033 0.000027 10 H -0.000187 0.000016 -0.000000 -0.000000 0.000000 11 N -0.012044 -0.000108 -0.000000 0.000000 -0.000000 12 C 0.000044 0.000001 0.000000 0.000000 -0.000000 13 H -0.000005 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000010 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000022 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.007258 -0.000002 0.000000 0.000000 0.000000 20 H 0.000145 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.002842 0.000007 0.000000 -0.000000 0.000000 22 H 0.000018 0.000000 0.000000 -0.000000 0.000000 23 H 0.000007 0.000000 0.000000 -0.000000 0.000000 24 H 0.000058 0.000001 0.000000 -0.000000 0.000000 25 H 0.600557 -0.005755 -0.000000 -0.000001 0.000005 26 H -0.005755 0.598476 -0.000122 0.001691 0.002137 27 H -0.000000 -0.000122 0.541822 -0.032335 -0.032179 28 H -0.000001 0.001691 -0.032335 0.607062 -0.051272 29 H 0.000005 0.002137 -0.032179 -0.051272 0.607243 Mulliken charges: 1 1 C -0.211569 2 O -0.512107 3 C 0.375788 4 C -0.209021 5 C -0.195195 6 C 0.323498 7 C -0.169842 8 C -0.179496 9 H 0.136052 10 H 0.128814 11 N -0.504663 12 C -0.144710 13 H 0.148841 14 C -0.031461 15 H 0.146221 16 H 0.128310 17 O -0.467136 18 C -0.034160 19 C -0.137732 20 H 0.150666 21 H 0.128669 22 H 0.145242 23 H 0.129925 24 H 0.133910 25 H 0.128735 26 H 0.128320 27 H 0.167064 28 H 0.148591 29 H 0.148447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252533 2 O -0.512107 3 C 0.375788 4 C -0.080701 5 C -0.066460 6 C 0.323498 7 C -0.041028 8 C -0.043444 11 N -0.504663 12 C 0.138040 14 C 0.243070 17 O -0.467136 18 C 0.241007 19 C 0.141604 Electronic spatial extent (au): = 3976.5388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0434 Y= -0.9467 Z= 0.1681 Tot= 1.4189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0995 YY= -75.6355 ZZ= -85.3123 XY= -6.8526 XZ= 3.4564 YZ= 0.2897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7504 YY= 5.7136 ZZ= -3.9632 XY= -6.8526 XZ= 3.4564 YZ= 0.2897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.3706 YYY= 1.5159 ZZZ= 1.9508 XYY= -9.7956 XXY= -20.1698 XXZ= -1.6768 XZZ= -5.0540 YZZ= -0.2733 YYZ= -1.2124 XYZ= -8.5080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4304.5580 YYYY= -578.0250 ZZZZ= -185.8129 XXXY= -148.4956 XXXZ= 79.4342 YYYX= 15.1788 YYYZ= -5.7220 ZZZX= -1.8996 ZZZY= 2.7179 XXYY= -768.9431 XXZZ= -759.5623 YYZZ= -132.0143 XXYZ= 14.4808 YYXZ= -4.1440 ZZXY= -1.6731 N-N= 8.849626425506D+02 E-N=-3.243105023225D+03 KE= 6.274739861946D+02 B after Tr= 0.020612 -0.004901 0.014521 Rot= 1.000000 -0.000669 0.000115 -0.000515 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 N,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 H,12,B12,11,A11,6,D10,0 C,12,B13,11,A12,6,D11,0 H,14,B14,12,A13,11,D12,0 H,14,B15,12,A14,11,D13,0 O,14,B16,12,A15,11,D14,0 C,17,B17,14,A16,12,D15,0 C,11,B18,6,A17,5,D16,0 H,19,B19,11,A18,6,D17,0 H,19,B20,11,A19,6,D18,0 H,18,B21,19,A20,11,D19,0 H,18,B22,19,A21,11,D20,0 H,12,B23,11,A22,6,D21,0 H,5,B24,4,A23,3,D22,0 H,4,B25,3,A24,8,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.41622785 B2=1.36951626 B3=1.39485142 B4=1.40106704 B5=1.39971184 B6=1.41032608 B7=1.38528194 B8=1.08578102 B9=1.08616088 B10=1.42101486 B11=1.46953418 B12=1.09310319 B13=1.5264944 B14=1.09432886 B15=1.10268612 B16=1.42099546 B17=1.42041269 B18=1.45968785 B19=1.09541654 B20=1.10655692 B21=1.09432803 B22=1.10244961 B23=1.10561861 B24=1.08454816 B25=1.08431977 B26=1.09184229 B27=1.09875271 B28=1.0987864 A1=117.89088428 A2=125.17079326 A3=120.12548897 A4=121.48941673 A5=117.49244766 A6=121.37633487 A7=120.92313553 A8=119.42176575 A9=123.18860991 A10=116.13374015 A11=109.69802064 A12=109.79763029 A13=110.53820887 A14=109.48126411 A15=111.33282494 A16=110.58560684 A17=117.36743038 A18=109.03664867 A19=112.14500837 A20=110.4306095 A21=109.3336755 A22=110.91149718 A23=118.14406927 A24=121.06852814 A25=106.04064502 A26=111.67771552 A27=111.67519876 D1=-0.3630274 D2=179.60627671 D3=1.03586252 D4=-0.2761155 D5=-0.73441277 D6=179.75432285 D7=177.75555483 D8=177.70197193 D9=123.22592148 D10=46.67756553 D11=167.05543639 D12=174.97448618 D13=-65.14704204 D14=56.83139032 D15=-58.45350304 D16=-11.20487939 D17=-48.18147363 D18=71.355164 D19=-175.46698378 D20=64.86256588 D21=-72.1572616 D22=-178.5565978 D23=179.95516635 D24=179.97074723 D25=-61.17264571 D26=61.11400627 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C11H15N1O2\BESSELMAN\20-Nov- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C11H15O2N 4-morp holinoanisole\\0,1\C,0.0012333785,0.0045433622,-0.0184957121\O,-0.0054 646978,0.02683754,1.3975408057\C,1.2016814996,0.0127292024,2.044204401 \C,2.447752829,-0.0292940554,1.418783923\C,3.6199789503,-0.0317017934, 2.1861619047\C,3.5780574351,-0.0141453206,3.5851356698\C,2.3081979749, 0.0121821448,4.1981474816\C,1.1447979978,0.0355698289,3.4465095536\H,0 .1708451245,0.051772937,3.926169527\H,2.2382717489,-0.0107186094,5.281 813172\N,4.7419397223,-0.0635910592,4.3989024463\C,4.9142747974,1.0433 359349,5.3499776043\H,3.9754091423,1.223118353,5.880151307\C,6.0087462 014,0.6953246159,6.3555648133\H,6.2091962796,1.5457212443,7.0145041152 \H,5.6853320692,-0.1619089892,6.9691367537\O,7.2340922334,0.393751186, 5.7022588637\C,7.0659580971,-0.6917252114,4.8016789819\C,6.0056581833, -0.3865050298,3.7435927164\H,5.8639540615,-1.2679117716,3.1087860618\H ,6.3670330768,0.4407848177,3.1036959235\H,8.0395332711,-0.8573151864,4 .3302076867\H,6.779284113,-1.6019253294,5.3537196678\H,5.1870847992,1. 9767388173,4.8239298271\H,4.5717459249,-0.040852419,1.6662574968\H,2.5 309463938,-0.0486537246,0.3378336904\H,-1.0464597912,0.0202318475,-0.3 254362128\H,0.5133150819,0.8825380748,-0.4358146931\H,0.4783678596,-0. 9054668919,-0.4077971127\\Version=ES64L-G16RevC.01\State=1-A\HF=-633.3 659626\RMSD=2.928e-09\RMSF=1.523e-05\Dipole=-0.1131187,-0.0476295,-0.5 445813\Quadrupole=-4.8587858,-2.3519984,7.2107843,-2.1457396,-0.523870 9,1.1704775\PG=C01 [X(C11H15N1O2)]\\@ The archive entry for this job was punched. ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 43 minutes 47.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 40.8 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 20 06:57:03 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-13362/546964/Gau-9418.chk" ----------------------------- C11H15O2N 4-morpholinoanisole ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0012333785,0.0045433622,-0.0184957121 O,0,-0.0054646978,0.02683754,1.3975408057 C,0,1.2016814996,0.0127292024,2.044204401 C,0,2.447752829,-0.0292940554,1.418783923 C,0,3.6199789503,-0.0317017934,2.1861619047 C,0,3.5780574351,-0.0141453206,3.5851356698 C,0,2.3081979749,0.0121821448,4.1981474816 C,0,1.1447979978,0.0355698289,3.4465095536 H,0,0.1708451245,0.051772937,3.926169527 H,0,2.2382717489,-0.0107186094,5.281813172 N,0,4.7419397223,-0.0635910592,4.3989024463 C,0,4.9142747974,1.0433359349,5.3499776043 H,0,3.9754091423,1.223118353,5.880151307 C,0,6.0087462014,0.6953246159,6.3555648133 H,0,6.2091962796,1.5457212443,7.0145041152 H,0,5.6853320692,-0.1619089892,6.9691367537 O,0,7.2340922334,0.393751186,5.7022588637 C,0,7.0659580971,-0.6917252114,4.8016789819 C,0,6.0056581833,-0.3865050298,3.7435927164 H,0,5.8639540615,-1.2679117716,3.1087860618 H,0,6.3670330768,0.4407848177,3.1036959235 H,0,8.0395332711,-0.8573151864,4.3302076867 H,0,6.779284113,-1.6019253294,5.3537196678 H,0,5.1870847992,1.9767388173,4.8239298271 H,0,4.5717459249,-0.040852419,1.6662574968 H,0,2.5309463938,-0.0486537246,0.3378336904 H,0,-1.0464597912,0.0202318475,-0.3254362128 H,0,0.5133150819,0.8825380748,-0.4358146931 H,0,0.4783678596,-0.9054668919,-0.4077971127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4162 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3695 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3949 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4036 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4011 calculate D2E/DX2 analytically ! ! R9 R(4,26) 1.0843 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3997 calculate D2E/DX2 analytically ! ! R11 R(5,25) 1.0845 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4103 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.421 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3853 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4695 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4597 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.5265 calculate D2E/DX2 analytically ! ! R21 R(12,24) 1.1056 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.421 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4204 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.5287 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.0943 calculate D2E/DX2 analytically ! ! R28 R(18,23) 1.1024 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.0954 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.1066 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 106.0406 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 111.6777 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 111.6752 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 109.2055 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 109.2067 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 108.9565 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8909 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.1708 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.8391 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 118.9891 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.1255 calculate D2E/DX2 analytically ! ! A12 A(3,4,26) 121.0685 calculate D2E/DX2 analytically ! ! A13 A(5,4,26) 118.802 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.4894 calculate D2E/DX2 analytically ! ! A15 A(4,5,25) 118.1441 calculate D2E/DX2 analytically ! ! A16 A(6,5,25) 120.3653 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.4924 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 123.1886 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 119.2886 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.3763 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.4218 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.1849 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.5148 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.5508 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.9231 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 116.1337 calculate D2E/DX2 analytically ! ! A27 A(6,11,19) 117.3674 calculate D2E/DX2 analytically ! ! A28 A(12,11,19) 110.8338 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 109.698 calculate D2E/DX2 analytically ! ! A30 A(11,12,14) 109.7976 calculate D2E/DX2 analytically ! ! A31 A(11,12,24) 110.9115 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 109.4999 calculate D2E/DX2 analytically ! ! A33 A(13,12,24) 107.689 calculate D2E/DX2 analytically ! ! A34 A(14,12,24) 109.2073 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 110.5382 calculate D2E/DX2 analytically ! ! A36 A(12,14,16) 109.4813 calculate D2E/DX2 analytically ! ! A37 A(12,14,17) 111.3328 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 108.8317 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 106.4874 calculate D2E/DX2 analytically ! ! A40 A(16,14,17) 110.1055 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 110.5856 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 111.6145 calculate D2E/DX2 analytically ! ! A43 A(17,18,22) 106.4684 calculate D2E/DX2 analytically ! ! A44 A(17,18,23) 110.1349 calculate D2E/DX2 analytically ! ! A45 A(19,18,22) 110.4306 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 109.3337 calculate D2E/DX2 analytically ! ! A47 A(22,18,23) 108.7927 calculate D2E/DX2 analytically ! ! A48 A(11,19,18) 109.5065 calculate D2E/DX2 analytically ! ! A49 A(11,19,20) 109.0366 calculate D2E/DX2 analytically ! ! A50 A(11,19,21) 112.145 calculate D2E/DX2 analytically ! ! A51 A(18,19,20) 109.2796 calculate D2E/DX2 analytically ! ! A52 A(18,19,21) 108.8451 calculate D2E/DX2 analytically ! ! A53 A(20,19,21) 107.9803 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) 179.9707 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) -61.1726 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 61.114 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.363 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.9889 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.6063 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,26) 0.3402 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.7787 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,26) 179.9552 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.4347 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.6413 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.2156 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.009 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 1.0359 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,25) -178.5566 calculate D2E/DX2 analytically ! ! D16 D(26,4,5,6) -179.6815 calculate D2E/DX2 analytically ! ! D17 D(26,4,5,25) 0.726 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.2761 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 177.702 calculate D2E/DX2 analytically ! ! D20 D(25,5,6,7) 179.3074 calculate D2E/DX2 analytically ! ! D21 D(25,5,6,11) -2.7145 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.7344 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 177.7556 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -178.7944 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) -0.3044 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 123.2259 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,19) -11.2049 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -58.8306 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,19) 166.7386 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.9899 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 179.7543 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -177.5036 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 1.2609 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) 46.6776 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,14) 167.0554 calculate D2E/DX2 analytically ! ! D36 D(6,11,12,24) -72.1573 calculate D2E/DX2 analytically ! ! D37 D(19,11,12,13) -176.0519 calculate D2E/DX2 analytically ! ! D38 D(19,11,12,14) -55.6741 calculate D2E/DX2 analytically ! ! D39 D(19,11,12,24) 65.1132 calculate D2E/DX2 analytically ! ! D40 D(6,11,19,18) -167.7048 calculate D2E/DX2 analytically ! ! D41 D(6,11,19,20) -48.1815 calculate D2E/DX2 analytically ! ! D42 D(6,11,19,21) 71.3552 calculate D2E/DX2 analytically ! ! D43 D(12,11,19,18) 55.605 calculate D2E/DX2 analytically ! ! D44 D(12,11,19,20) 175.1283 calculate D2E/DX2 analytically ! ! D45 D(12,11,19,21) -65.335 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) 174.9745 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) -65.147 calculate D2E/DX2 analytically ! ! D48 D(11,12,14,17) 56.8314 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,15) -64.5276 calculate D2E/DX2 analytically ! ! D50 D(13,12,14,16) 55.3509 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,17) 177.3293 calculate D2E/DX2 analytically ! ! D52 D(24,12,14,15) 53.1636 calculate D2E/DX2 analytically ! ! D53 D(24,12,14,16) 173.0421 calculate D2E/DX2 analytically ! ! D54 D(24,12,14,17) -64.9794 calculate D2E/DX2 analytically ! ! D55 D(12,14,17,18) -58.4535 calculate D2E/DX2 analytically ! ! D56 D(15,14,17,18) -179.0094 calculate D2E/DX2 analytically ! ! D57 D(16,14,17,18) 63.1626 calculate D2E/DX2 analytically ! ! D58 D(14,17,18,19) 58.729 calculate D2E/DX2 analytically ! ! D59 D(14,17,18,22) 179.304 calculate D2E/DX2 analytically ! ! D60 D(14,17,18,23) -62.9096 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,11) -57.2384 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,20) -176.6122 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,21) 65.6813 calculate D2E/DX2 analytically ! ! D64 D(22,18,19,11) -175.467 calculate D2E/DX2 analytically ! ! D65 D(22,18,19,20) 65.1591 calculate D2E/DX2 analytically ! ! D66 D(22,18,19,21) -52.5473 calculate D2E/DX2 analytically ! ! D67 D(23,18,19,11) 64.8626 calculate D2E/DX2 analytically ! ! D68 D(23,18,19,20) -54.5113 calculate D2E/DX2 analytically ! ! D69 D(23,18,19,21) -172.2178 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 0.001233 0.004543 -0.018496 2 8 0 -0.005465 0.026838 1.397541 3 6 0 1.201681 0.012729 2.044204 4 6 0 2.447753 -0.029294 1.418784 5 6 0 3.619979 -0.031702 2.186162 6 6 0 3.578057 -0.014145 3.585136 7 6 0 2.308198 0.012182 4.198147 8 6 0 1.144798 0.035570 3.446510 9 1 0 0.170845 0.051773 3.926170 10 1 0 2.238272 -0.010719 5.281813 11 7 0 4.741940 -0.063591 4.398902 12 6 0 4.914275 1.043336 5.349978 13 1 0 3.975409 1.223118 5.880151 14 6 0 6.008746 0.695325 6.355565 15 1 0 6.209196 1.545721 7.014504 16 1 0 5.685332 -0.161909 6.969137 17 8 0 7.234092 0.393751 5.702259 18 6 0 7.065958 -0.691725 4.801679 19 6 0 6.005658 -0.386505 3.743593 20 1 0 5.863954 -1.267912 3.108786 21 1 0 6.367033 0.440785 3.103696 22 1 0 8.039533 -0.857315 4.330208 23 1 0 6.779284 -1.601925 5.353720 24 1 0 5.187085 1.976739 4.823930 25 1 0 4.571746 -0.040852 1.666257 26 1 0 2.530946 -0.048654 0.337834 27 1 0 -1.046460 0.020232 -0.325436 28 1 0 0.513315 0.882538 -0.435815 29 1 0 0.478368 -0.905467 -0.407797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416228 0.000000 3 C 2.386603 1.369516 0.000000 4 C 2.837671 2.453952 1.394851 0.000000 5 C 4.237588 3.710686 2.422868 1.401067 0.000000 6 C 5.077419 4.198676 2.832376 2.443542 1.399712 7 C 4.806477 3.632719 2.421539 2.783174 2.402245 8 C 3.648968 2.349777 1.403644 2.411135 2.778403 9 H 3.948592 2.534891 2.146146 3.387900 3.864081 10 H 5.753073 4.485904 3.399585 3.868749 3.390075 11 N 6.480150 5.617312 4.252512 3.761061 2.481136 12 C 7.351025 6.392094 5.076774 4.763250 3.583384 13 H 7.216165 6.113284 4.886010 4.879146 3.917456 14 C 8.786128 7.823018 6.493199 6.130053 4.859907 15 H 9.506688 8.513477 7.220052 6.923959 5.701333 16 H 9.009089 7.966397 6.662475 6.426968 5.211476 17 O 9.229993 8.430683 7.065162 6.437093 5.060214 18 C 8.580746 7.880959 6.518409 5.762865 4.376224 19 C 7.096432 6.465942 5.111311 4.265094 2.871052 20 H 6.765392 6.249385 4.950774 4.007582 2.723027 21 H 7.103646 6.609920 5.290237 4.291930 2.934522 22 H 9.179776 8.608383 7.262163 6.358460 4.981067 23 H 8.796784 8.021037 6.683536 6.059625 4.741332 24 H 7.364217 6.519573 5.240959 4.808651 3.667080 25 H 4.871349 4.585591 3.391615 2.138393 1.084548 26 H 2.555239 2.749920 2.163889 1.084320 2.145366 27 H 1.091842 2.013048 3.266404 3.905673 5.299667 28 H 1.098753 2.088671 2.716783 2.830728 4.166768 29 H 1.098786 2.088667 2.716354 2.825341 4.166750 6 7 8 9 10 6 C 0.000000 7 C 1.410326 0.000000 8 C 2.437712 1.385282 0.000000 9 H 3.424872 2.154952 1.085781 0.000000 10 H 2.161886 1.086161 2.136859 2.473040 0.000000 11 N 1.421015 2.443183 3.722407 4.596922 2.655312 12 C 2.453245 3.030120 4.341398 5.050797 2.876920 13 H 2.637386 2.659905 3.917300 4.434501 2.213144 14 C 3.753248 4.337648 5.705775 6.355880 3.983455 15 H 4.595285 5.049891 6.376462 6.944881 4.603582 16 H 3.989223 4.371925 5.750161 6.301974 3.840852 17 O 4.244429 5.164531 6.503553 7.291152 5.029771 18 C 3.755602 4.847269 6.117645 6.990128 4.899067 19 C 2.461098 3.746570 4.888187 5.854098 4.086629 20 H 2.650314 3.933033 4.907500 5.900947 4.410006 21 H 2.866554 4.225597 5.249139 6.262630 4.689853 22 H 4.601177 5.798420 7.008248 7.931327 5.939437 23 H 3.987077 4.891963 6.169787 6.960178 4.812266 24 H 2.843800 3.541056 4.691003 5.447396 3.585407 25 H 2.161070 3.396605 3.862526 4.948102 4.303284 26 H 3.412126 3.867214 3.404756 4.296082 4.952780 27 H 6.056394 5.631750 4.362272 4.422553 6.498589 28 H 5.134660 5.045070 4.023502 4.453579 6.038597 29 H 5.132840 5.040346 4.023103 4.449061 6.022417 11 12 13 14 15 11 N 0.000000 12 C 1.469534 0.000000 13 H 2.106487 1.093103 0.000000 14 C 2.451383 1.526494 2.153844 0.000000 15 H 3.403542 2.167916 2.525992 1.094329 0.000000 16 H 2.739664 2.160745 2.455204 1.102686 1.786755 17 O 2.849337 2.434669 3.367271 1.420995 2.024706 18 C 2.440869 2.817944 3.792258 2.335844 3.261411 19 C 1.459688 2.411646 3.358226 2.827148 3.804443 20 H 2.091340 3.356590 4.177595 3.796951 4.826008 21 H 2.138430 2.742144 3.747081 3.281434 4.066967 22 H 3.392468 3.797321 4.821580 3.261420 4.041060 23 H 2.725605 3.236616 4.014937 2.621980 3.604287 24 H 2.131138 1.105619 1.775304 2.159411 2.455423 25 H 2.738034 3.855202 4.439610 4.959489 5.813966 26 H 4.623959 5.656349 5.866955 6.990113 7.787778 27 H 7.472079 8.293818 8.073130 9.739993 10.432947 28 H 6.492374 7.271155 7.210653 8.738286 9.401602 29 H 6.480059 7.525096 7.503231 8.882043 9.692331 16 17 18 19 20 16 H 0.000000 17 O 2.076631 0.000000 18 C 2.623872 1.420413 0.000000 19 C 3.249182 2.440128 1.528706 0.000000 20 H 4.019634 3.371128 2.154690 1.095417 0.000000 21 H 3.971094 2.739805 2.157365 1.106557 1.781224 22 H 3.604136 2.023963 1.094328 2.168508 2.528558 23 H 2.424861 2.076308 1.102450 2.160614 2.447268 24 H 3.069850 2.732682 3.263642 2.724355 3.731974 25 H 5.419895 4.854511 4.059014 2.547725 2.292676 26 H 7.344192 7.147892 6.395763 4.877188 4.502633 27 H 9.927789 10.248911 9.623176 8.151981 7.823491 28 H 9.092521 9.115026 8.535032 7.017389 6.768897 29 H 9.060050 9.201118 8.401230 6.932121 6.442225 21 22 23 24 25 21 H 0.000000 22 H 2.446764 0.000000 23 H 3.066794 1.786127 0.000000 24 H 2.590490 4.051183 3.952545 0.000000 25 H 2.349736 4.448459 4.572478 3.797395 0.000000 26 H 4.754483 6.851096 6.754268 5.593062 2.435084 27 H 8.178978 10.246969 9.804411 8.318712 5.961108 28 H 6.854874 9.076674 8.885586 7.120836 4.662855 29 H 6.987085 8.923129 8.566311 7.605925 4.669583 26 27 28 29 26 H 0.000000 27 H 3.639026 0.000000 28 H 2.352974 1.785680 0.000000 29 H 2.345884 1.785721 1.788566 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989197 -0.673017 0.239169 2 8 0 4.168483 0.438259 -0.072588 3 6 0 2.811484 0.253553 -0.068900 4 6 0 2.165233 -0.950248 0.211872 5 6 0 0.765929 -1.018094 0.193602 6 6 0 -0.016119 0.098576 -0.123641 7 6 0 0.657062 1.301929 -0.419930 8 6 0 2.039517 1.382728 -0.383936 9 1 0 2.550392 2.311971 -0.617248 10 1 0 0.082568 2.178201 -0.706025 11 7 0 -1.434564 0.058736 -0.199212 12 6 0 -2.155643 1.002146 0.666555 13 1 0 -1.706646 1.995325 0.583656 14 6 0 -3.622384 1.069566 0.249052 15 1 0 -4.189800 1.700001 0.940534 16 1 0 -3.696884 1.496709 -0.764810 17 8 0 -4.229308 -0.214827 0.283793 18 6 0 -3.541597 -1.115503 -0.572600 19 6 0 -2.070967 -1.254762 -0.179158 20 1 0 -1.564583 -1.908146 -0.897909 21 1 0 -2.011226 -1.732035 0.817391 22 1 0 -4.053348 -2.078822 -0.484964 23 1 0 -3.608783 -0.771450 -1.617832 24 1 0 -2.092910 0.692480 1.726066 25 1 0 0.296366 -1.964152 0.440036 26 1 0 2.728385 -1.843426 0.458535 27 1 0 6.018594 -0.313970 0.179610 28 1 0 4.795559 -1.048741 1.253365 29 1 0 4.850580 -1.493802 -0.478068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4196742 0.2932868 0.2700870 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.9626425506 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/546964/Gau-9418.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) = -633.365962648 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 240 NOA= 52 NOB= 52 NVA= 188 NVB= 188 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=431059437. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 1.76D+02 9.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 4.07D+01 1.08D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 3.29D-01 5.88D-02. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 7.66D-04 3.37D-03. 87 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 9.87D-07 1.35D-04. 59 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 1.01D-09 3.11D-06. 4 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 8.74D-13 7.04D-08. 2 vectors produced by pass 7 Test12= 1.09D-14 1.11D-09 XBig12= 6.77D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 500 with 90 vectors. Isotropic polarizability for W= 0.000000 129.64 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17124 -19.14652 -14.33848 -10.23743 -10.23724 Alpha occ. eigenvalues -- -10.23010 -10.22991 -10.21402 -10.21331 -10.21265 Alpha occ. eigenvalues -- -10.18385 -10.18326 -10.18319 -10.18089 -1.05662 Alpha occ. eigenvalues -- -1.03462 -0.93284 -0.83817 -0.77316 -0.75259 Alpha occ. eigenvalues -- -0.74196 -0.70536 -0.66570 -0.65617 -0.60505 Alpha occ. eigenvalues -- -0.58878 -0.56085 -0.53573 -0.51377 -0.48434 Alpha occ. eigenvalues -- -0.47425 -0.46906 -0.46336 -0.45271 -0.45054 Alpha occ. eigenvalues -- -0.43555 -0.43153 -0.41904 -0.40685 -0.39140 Alpha occ. eigenvalues -- -0.38169 -0.37097 -0.36599 -0.35815 -0.34823 Alpha occ. eigenvalues -- -0.32180 -0.31748 -0.30712 -0.26244 -0.24582 Alpha occ. eigenvalues -- -0.24230 -0.18638 Alpha virt. eigenvalues -- 0.00306 0.02311 0.09214 0.09941 0.10983 Alpha virt. eigenvalues -- 0.11455 0.12394 0.12781 0.14080 0.14906 Alpha virt. eigenvalues -- 0.15379 0.15628 0.16056 0.16589 0.17018 Alpha virt. eigenvalues -- 0.17250 0.18396 0.18647 0.19823 0.20761 Alpha virt. eigenvalues -- 0.23019 0.24112 0.24853 0.25108 0.26314 Alpha virt. eigenvalues -- 0.27419 0.28066 0.33584 0.35109 0.35278 Alpha virt. eigenvalues -- 0.38667 0.48129 0.49830 0.50818 0.52862 Alpha virt. eigenvalues -- 0.53219 0.53847 0.54743 0.55545 0.55896 Alpha virt. eigenvalues -- 0.56484 0.56832 0.58025 0.58804 0.59498 Alpha virt. eigenvalues -- 0.59771 0.61277 0.61988 0.62538 0.63013 Alpha virt. eigenvalues -- 0.64778 0.67127 0.68133 0.68372 0.72561 Alpha virt. eigenvalues -- 0.74509 0.75235 0.76311 0.77774 0.79376 Alpha virt. eigenvalues -- 0.82430 0.84073 0.84238 0.84731 0.84925 Alpha virt. eigenvalues -- 0.85239 0.86145 0.87299 0.87837 0.88730 Alpha virt. eigenvalues -- 0.89478 0.91595 0.92297 0.93042 0.93970 Alpha virt. eigenvalues -- 0.94400 0.95944 0.97330 0.99799 1.00917 Alpha virt. eigenvalues -- 1.01435 1.03824 1.05281 1.06691 1.08937 Alpha virt. eigenvalues -- 1.13369 1.15875 1.17196 1.17838 1.19272 Alpha virt. eigenvalues -- 1.20419 1.24227 1.26646 1.29349 1.31319 Alpha virt. eigenvalues -- 1.35692 1.37325 1.37942 1.40180 1.41166 Alpha virt. eigenvalues -- 1.42687 1.46304 1.46835 1.48419 1.51980 Alpha virt. eigenvalues -- 1.52725 1.53198 1.56296 1.62315 1.66907 Alpha virt. eigenvalues -- 1.68381 1.70155 1.71722 1.78503 1.79057 Alpha virt. eigenvalues -- 1.81415 1.83010 1.84239 1.85429 1.86201 Alpha virt. eigenvalues -- 1.89649 1.92686 1.96209 1.97009 1.97988 Alpha virt. eigenvalues -- 1.99317 2.00855 2.01196 2.03061 2.04683 Alpha virt. eigenvalues -- 2.06433 2.07193 2.09871 2.10429 2.11079 Alpha virt. eigenvalues -- 2.11985 2.12531 2.14524 2.15284 2.17853 Alpha virt. eigenvalues -- 2.20330 2.24816 2.25504 2.26330 2.29956 Alpha virt. eigenvalues -- 2.31810 2.32268 2.35568 2.35959 2.42061 Alpha virt. eigenvalues -- 2.44282 2.45655 2.48996 2.50151 2.54025 Alpha virt. eigenvalues -- 2.55184 2.59339 2.61367 2.63391 2.66707 Alpha virt. eigenvalues -- 2.69628 2.70269 2.74549 2.74648 2.77112 Alpha virt. eigenvalues -- 2.79331 2.80508 2.87128 2.94209 2.99149 Alpha virt. eigenvalues -- 3.01899 3.05562 3.22251 3.43928 3.95191 Alpha virt. eigenvalues -- 4.06076 4.11404 4.12031 4.13033 4.20939 Alpha virt. eigenvalues -- 4.23953 4.32657 4.32900 4.37916 4.45632 Alpha virt. eigenvalues -- 4.51804 4.54217 4.79405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890467 0.252628 -0.044166 -0.006805 0.000407 -0.000010 2 O 0.252628 8.204935 0.276280 -0.061721 0.003981 0.000171 3 C -0.044166 0.276280 4.514691 0.478294 -0.004290 -0.033959 4 C -0.006805 -0.061721 0.478294 5.126642 0.457836 -0.010444 5 C 0.000407 0.003981 -0.004290 0.457836 5.046627 0.534388 6 C -0.000010 0.000171 -0.033959 -0.010444 0.534388 4.547094 7 C -0.000121 0.003172 -0.019790 -0.041991 -0.057096 0.524467 8 C 0.004132 -0.053280 0.536892 -0.065074 -0.039524 -0.019327 9 H -0.000227 0.000099 -0.036721 0.007772 0.000104 0.004042 10 H 0.000003 -0.000057 0.004513 0.000092 0.007038 -0.042410 11 N -0.000000 0.000000 0.000271 0.006251 -0.071154 0.297240 12 C -0.000000 -0.000000 0.000000 -0.000049 0.001946 -0.037291 13 H 0.000000 -0.000000 -0.000006 0.000011 -0.000324 -0.007391 14 C 0.000000 0.000000 -0.000000 0.000002 -0.000113 0.003447 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000004 -0.000050 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000004 -0.000360 17 O -0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000118 18 C 0.000000 -0.000000 0.000000 -0.000005 0.000607 0.003323 19 C 0.000000 -0.000000 -0.000003 0.000111 -0.009102 -0.042285 20 H 0.000000 0.000000 -0.000012 0.000097 0.004256 -0.004520 21 H 0.000000 0.000000 -0.000003 -0.000193 0.002106 -0.002596 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000085 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000219 24 H 0.000000 0.000000 -0.000008 -0.000092 0.001834 0.000881 25 H -0.000009 -0.000048 0.003148 -0.042092 0.351609 -0.040440 26 H 0.005978 -0.007729 -0.045598 0.350023 -0.035538 0.002960 27 H 0.386314 -0.033859 0.003219 0.000208 0.000003 -0.000000 28 H 0.361719 -0.036283 -0.004054 0.005003 -0.000218 0.000003 29 H 0.361261 -0.036182 -0.004485 0.005145 -0.000159 -0.000008 7 8 9 10 11 12 1 C -0.000121 0.004132 -0.000227 0.000003 -0.000000 -0.000000 2 O 0.003172 -0.053280 0.000099 -0.000057 0.000000 -0.000000 3 C -0.019790 0.536892 -0.036721 0.004513 0.000271 0.000000 4 C -0.041991 -0.065074 0.007772 0.000092 0.006251 -0.000049 5 C -0.057096 -0.039524 0.000104 0.007038 -0.071154 0.001946 6 C 0.524467 -0.019327 0.004042 -0.042410 0.297240 -0.037291 7 C 4.982116 0.529192 -0.040505 0.346893 -0.064407 -0.010124 8 C 0.529192 4.973795 0.343174 -0.040374 0.004743 0.000079 9 H -0.040505 0.343174 0.593311 -0.006885 -0.000096 0.000001 10 H 0.346893 -0.040374 -0.006885 0.604895 -0.005025 -0.000114 11 N -0.064407 0.004743 -0.000096 -0.005025 7.012817 0.304315 12 C -0.010124 0.000079 0.000001 -0.000114 0.304315 5.038746 13 H 0.005291 -0.000068 0.000012 0.002672 -0.039163 0.357002 14 C 0.000207 -0.000002 -0.000000 -0.000327 -0.043636 0.343801 15 H -0.000005 0.000000 0.000000 0.000016 0.003875 -0.035927 16 H 0.000013 0.000000 -0.000000 0.000107 -0.000214 -0.053485 17 O 0.000001 0.000000 0.000000 -0.000000 -0.007746 -0.043489 18 C -0.000183 0.000002 -0.000000 -0.000010 -0.044029 -0.016214 19 C 0.005097 -0.000116 0.000002 -0.000099 0.307785 -0.044311 20 H 0.000077 -0.000024 0.000000 -0.000006 -0.039515 0.006513 21 H -0.000040 0.000010 -0.000000 0.000024 -0.052815 -0.007939 22 H 0.000003 -0.000000 0.000000 0.000000 0.003933 -0.000359 23 H -0.000011 -0.000000 -0.000000 0.000008 -0.000713 -0.000988 24 H 0.001276 0.000014 -0.000001 0.000403 -0.055902 0.342552 25 H 0.005559 0.000613 0.000015 -0.000187 -0.012044 0.000044 26 H 0.000755 0.004669 -0.000181 0.000016 -0.000108 0.000001 27 H 0.000004 -0.000110 -0.000030 -0.000000 -0.000000 0.000000 28 H -0.000004 0.000065 0.000033 -0.000000 0.000000 0.000000 29 H -0.000002 0.000019 0.000027 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000006 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C 0.000011 0.000002 -0.000000 -0.000000 0.000000 -0.000005 5 C -0.000324 -0.000113 0.000004 -0.000004 -0.000008 0.000607 6 C -0.007391 0.003447 -0.000050 -0.000360 -0.000118 0.003323 7 C 0.005291 0.000207 -0.000005 0.000013 0.000001 -0.000183 8 C -0.000068 -0.000002 0.000000 0.000000 0.000000 0.000002 9 H 0.000012 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.002672 -0.000327 0.000016 0.000107 -0.000000 -0.000010 11 N -0.039163 -0.043636 0.003875 -0.000214 -0.007746 -0.044029 12 C 0.357002 0.343801 -0.035927 -0.053485 -0.043489 -0.016214 13 H 0.585734 -0.020733 -0.000394 -0.000874 0.003064 0.000108 14 C -0.020733 4.863703 0.372393 0.349995 0.263530 -0.040105 15 H -0.000394 0.372393 0.582111 -0.036770 -0.035654 0.006368 16 H -0.000874 0.349995 -0.036770 0.642676 -0.041854 -0.009143 17 O 0.003064 0.263530 -0.035654 -0.041854 8.182903 0.264089 18 C 0.000108 -0.040105 0.006368 -0.009143 0.264089 4.859005 19 C 0.005971 -0.015988 -0.000415 -0.001002 -0.043887 0.351461 20 H -0.000120 -0.000078 0.000010 0.000055 0.003034 -0.018748 21 H -0.000269 -0.000159 0.000091 0.000478 0.000300 -0.044292 22 H 0.000011 0.006420 -0.000199 -0.000071 -0.035655 0.372398 23 H 0.000064 -0.009155 -0.000066 0.015010 -0.041501 0.349963 24 H -0.039433 -0.041733 -0.001609 0.007132 0.000125 -0.000415 25 H -0.000005 -0.000010 0.000000 -0.000000 0.000000 -0.000022 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000003 -0.000012 -0.000003 -0.000000 0.000000 -0.000008 4 C 0.000111 0.000097 -0.000193 -0.000000 -0.000000 -0.000092 5 C -0.009102 0.004256 0.002106 -0.000006 -0.000017 0.001834 6 C -0.042285 -0.004520 -0.002596 -0.000085 -0.000219 0.000881 7 C 0.005097 0.000077 -0.000040 0.000003 -0.000011 0.001276 8 C -0.000116 -0.000024 0.000010 -0.000000 -0.000000 0.000014 9 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000099 -0.000006 0.000024 0.000000 0.000008 0.000403 11 N 0.307785 -0.039515 -0.052815 0.003933 -0.000713 -0.055902 12 C -0.044311 0.006513 -0.007939 -0.000359 -0.000988 0.342552 13 H 0.005971 -0.000120 -0.000269 0.000011 0.000064 -0.039433 14 C -0.015988 -0.000078 -0.000159 0.006420 -0.009155 -0.041733 15 H -0.000415 0.000010 0.000091 -0.000199 -0.000066 -0.001609 16 H -0.001002 0.000055 0.000478 -0.000071 0.015010 0.007132 17 O -0.043887 0.003034 0.000300 -0.035655 -0.041501 0.000125 18 C 0.351461 -0.018748 -0.044292 0.372398 0.349963 -0.000415 19 C 5.017937 0.355598 0.340235 -0.036601 -0.051896 -0.008014 20 H 0.355598 0.590217 -0.045366 -0.000480 -0.001452 -0.000346 21 H 0.340235 -0.045366 0.659768 -0.001590 0.007202 0.013530 22 H -0.036601 -0.000480 -0.001590 0.584011 -0.037081 0.000090 23 H -0.051896 -0.001452 0.007202 -0.037081 0.640440 0.000479 24 H -0.008014 -0.000346 0.013530 0.000090 0.000479 0.645269 25 H 0.007258 0.000145 0.002842 0.000018 0.000007 0.000058 26 H -0.000002 -0.000001 0.000007 0.000000 0.000000 0.000001 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000009 0.005978 0.386314 0.361719 0.361261 2 O -0.000048 -0.007729 -0.033859 -0.036283 -0.036182 3 C 0.003148 -0.045598 0.003219 -0.004054 -0.004485 4 C -0.042092 0.350023 0.000208 0.005003 0.005145 5 C 0.351609 -0.035538 0.000003 -0.000218 -0.000159 6 C -0.040440 0.002960 -0.000000 0.000003 -0.000008 7 C 0.005559 0.000755 0.000004 -0.000004 -0.000002 8 C 0.000613 0.004669 -0.000110 0.000065 0.000019 9 H 0.000015 -0.000181 -0.000030 0.000033 0.000027 10 H -0.000187 0.000016 -0.000000 -0.000000 0.000000 11 N -0.012044 -0.000108 -0.000000 0.000000 -0.000000 12 C 0.000044 0.000001 0.000000 0.000000 -0.000000 13 H -0.000005 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000010 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000022 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.007258 -0.000002 0.000000 0.000000 0.000000 20 H 0.000145 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.002842 0.000007 0.000000 -0.000000 0.000000 22 H 0.000018 0.000000 0.000000 -0.000000 0.000000 23 H 0.000007 0.000000 0.000000 -0.000000 0.000000 24 H 0.000058 0.000001 0.000000 -0.000000 0.000000 25 H 0.600557 -0.005755 -0.000000 -0.000001 0.000005 26 H -0.005755 0.598476 -0.000122 0.001691 0.002137 27 H -0.000000 -0.000122 0.541822 -0.032335 -0.032179 28 H -0.000001 0.001691 -0.032335 0.607062 -0.051272 29 H 0.000005 0.002137 -0.032179 -0.051272 0.607243 Mulliken charges: 1 1 C -0.211569 2 O -0.512107 3 C 0.375787 4 C -0.209020 5 C -0.195195 6 C 0.323498 7 C -0.169843 8 C -0.179496 9 H 0.136052 10 H 0.128814 11 N -0.504663 12 C -0.144710 13 H 0.148841 14 C -0.031461 15 H 0.146221 16 H 0.128310 17 O -0.467136 18 C -0.034160 19 C -0.137732 20 H 0.150666 21 H 0.128669 22 H 0.145242 23 H 0.129925 24 H 0.133910 25 H 0.128735 26 H 0.128319 27 H 0.167064 28 H 0.148591 29 H 0.148447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252533 2 O -0.512107 3 C 0.375787 4 C -0.080700 5 C -0.066460 6 C 0.323498 7 C -0.041029 8 C -0.043445 11 N -0.504663 12 C 0.138040 14 C 0.243070 17 O -0.467136 18 C 0.241007 19 C 0.141604 APT charges: 1 1 C 0.568605 2 O -0.941853 3 C 0.565361 4 C -0.103802 5 C -0.078706 6 C 0.411459 7 C -0.047626 8 C -0.062416 9 H 0.034058 10 H 0.024919 11 N -0.814953 12 C 0.330909 13 H -0.008470 14 C 0.508200 15 H -0.051212 16 H -0.071635 17 O -0.698900 18 C 0.524029 19 C 0.298420 20 H -0.016076 21 H -0.093492 22 H -0.054286 23 H -0.071545 24 H -0.093828 25 H 0.032663 26 H 0.028409 27 H -0.019839 28 H -0.049638 29 H -0.048756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.450372 2 O -0.941853 3 C 0.565361 4 C -0.075393 5 C -0.046043 6 C 0.411459 7 C -0.022706 8 C -0.028359 11 N -0.814953 12 C 0.228610 14 C 0.385354 17 O -0.698900 18 C 0.398198 19 C 0.188852 Electronic spatial extent (au): = 3976.5388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0434 Y= -0.9467 Z= 0.1681 Tot= 1.4189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0995 YY= -75.6355 ZZ= -85.3123 XY= -6.8526 XZ= 3.4564 YZ= 0.2897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7504 YY= 5.7136 ZZ= -3.9632 XY= -6.8526 XZ= 3.4564 YZ= 0.2897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.3706 YYY= 1.5159 ZZZ= 1.9508 XYY= -9.7956 XXY= -20.1698 XXZ= -1.6768 XZZ= -5.0540 YZZ= -0.2733 YYZ= -1.2124 XYZ= -8.5080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4304.5581 YYYY= -578.0250 ZZZZ= -185.8129 XXXY= -148.4957 XXXZ= 79.4342 YYYX= 15.1788 YYYZ= -5.7220 ZZZX= -1.8996 ZZZY= 2.7179 XXYY= -768.9431 XXZZ= -759.5623 YYZZ= -132.0143 XXYZ= 14.4808 YYXZ= -4.1440 ZZXY= -1.6731 N-N= 8.849626425506D+02 E-N=-3.243105022282D+03 KE= 6.274739858474D+02 Exact polarizability: 186.604 -2.438 123.583 0.848 -6.466 78.720 Approx polarizability: 241.603 0.856 202.656 0.003 -18.580 120.960 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7741 -0.0005 0.0003 0.0009 0.6656 2.6629 Low frequencies --- 47.1519 61.8752 90.1365 Diagonal vibrational polarizability: 35.9364385 7.5086348 27.0198973 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 -- 47.1494 61.8747 90.1363 Red. masses -- 3.4527 3.6712 3.7931 Frc consts -- 0.0045 0.0083 0.0182 IR Inten -- 1.0723 0.9871 2.3777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.25 0.01 0.00 -0.09 0.03 0.14 0.18 2 8 -0.01 -0.00 0.02 -0.00 -0.01 -0.11 0.00 0.01 -0.15 3 6 -0.01 -0.01 -0.04 -0.00 0.00 -0.01 0.00 -0.02 -0.11 4 6 -0.01 0.00 -0.01 0.00 0.04 0.18 0.04 -0.06 -0.16 5 6 -0.01 0.00 -0.04 0.00 0.04 0.23 0.04 -0.08 -0.07 6 6 -0.00 -0.01 -0.11 0.00 0.00 0.10 0.00 -0.06 0.06 7 6 0.00 -0.03 -0.16 -0.01 -0.03 -0.05 -0.03 -0.04 0.09 8 6 0.00 -0.02 -0.13 -0.01 -0.03 -0.11 -0.03 -0.02 0.01 9 1 0.01 -0.04 -0.16 -0.01 -0.06 -0.24 -0.06 0.01 0.05 10 1 0.00 -0.05 -0.22 -0.03 -0.07 -0.14 -0.06 -0.02 0.18 11 7 -0.01 0.01 -0.08 0.00 -0.00 0.09 0.00 -0.07 0.14 12 6 0.06 -0.06 0.06 -0.02 -0.08 0.15 -0.00 -0.03 0.09 13 1 0.06 -0.05 0.11 0.02 -0.08 0.28 0.07 -0.06 0.15 14 6 0.03 -0.01 0.19 0.01 -0.01 0.06 0.04 0.06 -0.06 15 1 0.09 -0.08 0.29 -0.03 -0.08 0.09 0.01 0.10 -0.11 16 1 -0.05 0.08 0.23 0.09 0.11 0.10 0.17 0.07 -0.06 17 8 0.03 -0.02 0.11 -0.02 0.00 -0.14 -0.04 0.10 -0.11 18 6 -0.04 0.06 -0.02 0.03 0.07 -0.17 -0.01 0.04 -0.02 19 6 -0.01 0.02 -0.13 -0.00 0.00 -0.05 -0.05 -0.04 0.11 20 1 -0.06 0.06 -0.21 0.05 0.05 -0.06 -0.03 -0.07 0.15 21 1 0.04 -0.06 -0.17 -0.10 -0.07 -0.08 -0.14 -0.03 0.12 22 1 -0.04 0.05 -0.07 -0.00 0.07 -0.31 -0.07 0.07 -0.04 23 1 -0.11 0.16 0.02 0.13 0.17 -0.14 0.11 0.01 -0.04 24 1 0.15 -0.15 0.03 -0.09 -0.19 0.12 -0.12 -0.06 0.09 25 1 -0.02 0.01 -0.02 -0.00 0.08 0.35 0.06 -0.10 -0.11 26 1 -0.02 0.02 0.05 0.01 0.07 0.27 0.07 -0.06 -0.26 27 1 -0.02 0.07 0.32 0.01 -0.02 -0.23 0.02 0.21 0.29 28 1 -0.13 0.17 0.27 0.11 0.11 -0.03 -0.12 0.30 0.21 29 1 0.08 -0.04 0.33 -0.08 -0.06 0.01 0.23 -0.01 0.30 4 5 6 A A A Frequencies -- 111.1815 181.7725 224.1407 Red. masses -- 4.3361 3.5246 2.5489 Frc consts -- 0.0316 0.0686 0.0754 IR Inten -- 2.0097 0.3375 1.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 -0.14 -0.11 -0.13 0.02 0.17 0.09 -0.02 2 8 -0.03 0.14 0.21 0.00 0.01 0.17 0.03 0.00 0.06 3 6 -0.02 0.02 0.08 -0.00 0.04 -0.05 0.04 -0.08 -0.03 4 6 0.04 -0.02 0.04 -0.01 0.03 -0.11 0.01 -0.07 -0.04 5 6 0.04 -0.10 -0.03 -0.00 0.05 -0.08 -0.01 -0.01 0.02 6 6 0.00 -0.14 -0.06 0.00 0.06 -0.03 -0.01 0.01 0.05 7 6 -0.04 -0.12 -0.10 0.01 0.04 -0.13 0.04 -0.03 -0.02 8 6 -0.06 -0.04 -0.02 0.01 0.03 -0.15 0.05 -0.09 -0.07 9 1 -0.09 -0.02 -0.03 0.02 0.02 -0.17 0.07 -0.11 -0.10 10 1 -0.08 -0.17 -0.17 0.00 0.03 -0.15 0.07 -0.02 -0.03 11 7 -0.00 -0.11 -0.01 0.00 0.03 0.11 -0.02 0.05 0.05 12 6 0.09 -0.07 0.02 -0.03 -0.03 0.13 -0.08 0.09 -0.03 13 1 0.19 -0.11 0.06 -0.02 -0.02 0.22 -0.17 0.12 -0.17 14 6 0.11 0.09 0.00 -0.00 -0.02 0.02 -0.13 -0.03 0.03 15 1 0.16 0.14 -0.00 -0.07 -0.06 -0.00 -0.12 -0.08 0.08 16 1 0.16 0.11 0.00 0.10 0.04 0.03 -0.22 -0.01 0.05 17 8 -0.02 0.15 -0.02 -0.01 -0.02 -0.11 -0.06 -0.06 0.02 18 6 -0.09 0.07 0.01 0.09 -0.04 0.00 -0.01 0.04 -0.05 19 6 -0.09 -0.06 0.02 0.05 0.00 0.15 -0.03 0.05 0.01 20 1 -0.15 -0.12 0.03 0.12 -0.02 0.22 0.01 0.06 0.03 21 1 -0.12 -0.05 0.03 -0.01 0.07 0.18 -0.09 0.04 0.00 22 1 -0.18 0.12 0.03 0.10 -0.04 -0.01 0.01 0.02 -0.18 23 1 -0.04 0.05 0.01 0.20 -0.09 -0.02 0.02 0.16 -0.02 24 1 0.05 -0.12 0.00 -0.10 -0.10 0.12 -0.02 0.23 0.00 25 1 0.07 -0.12 -0.03 -0.00 0.06 -0.06 -0.02 -0.01 0.03 26 1 0.08 0.02 0.08 -0.03 0.02 -0.12 -0.01 -0.09 -0.06 27 1 0.04 0.19 -0.15 -0.08 -0.17 0.29 0.12 0.30 0.27 28 1 0.19 -0.16 -0.22 -0.30 -0.39 -0.12 0.05 -0.18 -0.14 29 1 0.04 0.29 -0.34 -0.04 0.08 -0.23 0.47 0.22 -0.23 7 8 9 A A A Frequencies -- 254.3441 262.0676 281.8093 Red. masses -- 1.6213 2.1037 2.3464 Frc consts -- 0.0618 0.0851 0.1098 IR Inten -- 2.7825 3.5598 6.1049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.08 0.01 -0.00 0.01 0.05 -0.00 2 8 -0.04 0.01 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.08 3 6 -0.04 0.01 -0.02 -0.05 0.00 0.00 -0.05 -0.05 -0.02 4 6 -0.01 0.00 0.01 -0.01 -0.02 -0.02 -0.04 -0.06 -0.05 5 6 -0.00 -0.01 0.08 -0.01 -0.05 -0.02 -0.04 -0.03 -0.03 6 6 0.00 -0.02 0.06 -0.00 -0.04 0.00 -0.01 0.02 0.06 7 6 -0.03 -0.01 0.03 -0.04 -0.03 0.00 -0.02 -0.01 -0.01 8 6 -0.04 0.01 -0.00 -0.05 -0.00 0.01 -0.02 -0.05 -0.07 9 1 -0.05 0.01 -0.02 -0.06 0.00 0.02 0.01 -0.08 -0.10 10 1 -0.06 -0.03 0.03 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 11 7 0.02 -0.02 0.02 0.02 -0.03 0.03 0.01 0.04 0.12 12 6 0.04 0.02 -0.03 0.06 0.10 -0.08 -0.03 0.05 0.07 13 1 0.06 0.01 -0.07 -0.01 0.11 -0.33 0.01 0.04 0.10 14 6 0.05 0.01 -0.04 0.01 -0.00 0.08 0.03 0.01 -0.11 15 1 0.04 0.06 -0.09 0.04 -0.11 0.21 -0.08 0.12 -0.29 16 1 0.06 -0.06 -0.08 -0.15 0.10 0.13 0.15 -0.18 -0.20 17 8 0.09 0.00 0.05 0.09 -0.04 -0.00 0.10 -0.01 0.07 18 6 0.02 0.01 -0.01 0.10 0.06 -0.10 0.04 -0.01 0.01 19 6 0.03 -0.02 -0.07 0.02 -0.02 0.09 0.06 0.02 -0.10 20 1 0.02 0.05 -0.13 0.10 -0.09 0.21 0.07 0.21 -0.27 21 1 0.05 -0.11 -0.11 -0.14 0.07 0.14 0.15 -0.19 -0.21 22 1 0.00 0.02 -0.02 0.02 0.08 -0.33 0.07 -0.02 0.05 23 1 -0.02 0.05 0.00 0.26 0.26 -0.05 -0.07 -0.01 0.02 24 1 0.02 0.08 -0.01 0.21 0.32 -0.03 -0.16 0.06 0.08 25 1 0.00 -0.01 0.09 -0.00 -0.05 -0.02 -0.06 -0.02 -0.04 26 1 0.01 0.00 -0.03 0.01 -0.01 -0.02 -0.04 -0.06 -0.05 27 1 -0.08 0.09 0.53 -0.06 -0.06 -0.21 -0.00 0.02 -0.38 28 1 -0.47 -0.31 -0.19 0.06 0.13 0.07 0.31 0.20 0.11 29 1 0.27 0.18 -0.30 -0.24 -0.06 0.11 -0.22 -0.06 0.17 10 11 12 A A A Frequencies -- 288.6481 388.1526 415.5087 Red. masses -- 3.4760 3.1240 4.0624 Frc consts -- 0.1706 0.2773 0.4132 IR Inten -- 10.2842 1.4080 0.6468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.03 -0.10 0.02 0.00 0.10 -0.01 0.02 2 8 0.12 0.04 0.04 -0.02 0.08 0.06 -0.00 -0.05 0.11 3 6 0.10 0.11 -0.04 0.00 -0.02 -0.10 -0.01 -0.04 -0.17 4 6 0.12 0.09 -0.05 0.05 -0.04 -0.05 -0.07 0.04 -0.03 5 6 0.12 -0.00 0.00 0.04 -0.06 0.08 -0.06 0.12 0.05 6 6 0.03 -0.05 0.07 0.04 -0.04 0.14 -0.04 0.10 0.05 7 6 0.01 -0.04 0.02 0.01 -0.04 0.14 -0.02 0.16 0.20 8 6 0.02 0.06 -0.07 -0.00 -0.05 -0.12 0.01 -0.01 -0.17 9 1 -0.07 0.10 -0.11 -0.02 -0.06 -0.19 0.04 -0.02 -0.18 10 1 -0.03 -0.06 0.02 -0.04 -0.06 0.19 0.02 0.25 0.40 11 7 0.01 -0.09 0.12 0.03 0.06 -0.09 -0.02 -0.10 -0.09 12 6 -0.06 0.02 -0.05 0.03 0.02 -0.05 0.05 -0.11 -0.07 13 1 -0.07 0.02 -0.19 -0.05 0.06 -0.09 0.12 -0.14 -0.03 14 6 -0.07 -0.02 -0.05 -0.02 0.02 0.09 0.07 -0.00 -0.02 15 1 -0.04 0.07 -0.11 0.06 -0.13 0.29 0.13 0.04 -0.01 16 1 -0.10 -0.14 -0.10 -0.14 0.26 0.20 0.05 -0.03 -0.03 17 8 -0.06 -0.02 0.10 -0.07 0.04 -0.11 0.05 0.01 0.05 18 6 -0.12 0.07 -0.04 -0.00 -0.07 0.06 -0.03 0.03 -0.03 19 6 -0.10 -0.05 -0.07 0.05 0.06 -0.07 -0.05 -0.13 0.04 20 1 -0.13 0.02 -0.16 0.00 0.09 -0.13 -0.06 -0.25 0.15 21 1 -0.14 -0.21 -0.14 0.19 0.05 -0.08 -0.16 0.01 0.11 22 1 -0.15 0.08 -0.19 0.10 -0.10 0.35 -0.15 0.08 -0.18 23 1 -0.12 0.25 0.02 -0.14 -0.35 -0.02 0.08 0.18 0.01 24 1 -0.09 0.20 0.00 0.15 0.03 -0.06 0.05 -0.16 -0.09 25 1 0.20 -0.04 0.01 0.07 -0.09 0.05 -0.11 0.15 0.09 26 1 0.15 0.12 -0.05 0.08 -0.02 -0.06 -0.11 0.05 0.10 27 1 -0.00 -0.35 -0.08 -0.06 -0.10 -0.08 0.06 0.08 -0.09 28 1 -0.07 -0.02 0.07 -0.06 0.05 0.02 0.24 -0.04 0.04 29 1 -0.32 -0.13 0.09 -0.24 0.03 0.02 0.09 -0.01 0.02 13 14 15 A A A Frequencies -- 427.1885 430.0176 483.5997 Red. masses -- 2.5690 3.1204 4.0664 Frc consts -- 0.2762 0.3400 0.5603 IR Inten -- 1.7022 0.5074 0.6902 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.01 -0.06 0.02 -0.01 0.14 -0.09 0.03 2 8 0.03 -0.06 -0.02 -0.01 0.03 -0.04 0.10 -0.06 0.02 3 6 0.01 0.03 0.04 0.00 -0.00 0.05 0.03 0.12 -0.02 4 6 -0.03 0.07 0.10 0.02 0.03 0.22 -0.01 0.13 -0.05 5 6 -0.02 0.02 -0.13 0.03 -0.10 -0.21 -0.02 -0.07 0.03 6 6 -0.05 0.01 -0.03 0.02 -0.04 -0.02 -0.11 -0.11 0.06 7 6 -0.04 0.03 0.03 0.01 0.00 0.15 -0.13 -0.15 0.04 8 6 -0.02 0.01 -0.05 0.01 -0.06 -0.14 -0.12 0.05 -0.02 9 1 -0.04 0.00 -0.12 0.02 -0.11 -0.31 -0.33 0.14 -0.11 10 1 -0.01 0.07 0.09 -0.01 0.03 0.29 -0.22 -0.23 -0.04 11 7 -0.04 -0.07 0.13 0.02 0.05 -0.04 -0.11 0.08 -0.13 12 6 0.02 0.09 -0.00 -0.03 -0.02 0.03 -0.08 0.03 0.02 13 1 0.01 0.07 -0.28 -0.04 0.00 0.17 0.05 -0.01 0.28 14 6 0.01 0.05 0.07 -0.02 -0.03 -0.04 -0.05 0.09 -0.01 15 1 0.01 -0.10 0.21 -0.05 0.05 -0.14 -0.11 0.00 0.03 16 1 -0.07 0.23 0.15 0.04 -0.14 -0.09 -0.10 0.12 0.01 17 8 0.03 0.04 -0.09 -0.02 -0.03 0.04 0.15 0.00 0.02 18 6 -0.01 -0.09 0.01 0.03 0.05 -0.00 0.09 -0.01 -0.01 19 6 0.01 -0.10 -0.06 0.01 0.08 0.04 0.03 0.04 0.01 20 1 -0.00 0.09 -0.24 0.01 0.01 0.11 0.12 -0.00 0.11 21 1 0.11 -0.32 -0.17 -0.01 0.16 0.09 0.05 0.19 0.08 22 1 -0.04 -0.06 0.21 0.06 0.03 -0.12 0.05 0.01 0.02 23 1 -0.08 -0.28 -0.04 0.07 0.16 0.03 0.08 -0.03 -0.01 24 1 0.14 0.35 0.07 -0.10 -0.14 -0.01 -0.20 -0.24 -0.05 25 1 -0.01 -0.01 -0.21 0.04 -0.17 -0.43 0.15 -0.17 -0.03 26 1 -0.05 0.09 0.18 0.02 0.07 0.38 0.07 0.15 -0.12 27 1 0.06 0.04 0.06 -0.04 -0.01 0.10 0.12 -0.04 0.00 28 1 0.07 -0.06 -0.01 -0.16 -0.01 -0.04 0.18 -0.09 0.04 29 1 0.16 -0.03 -0.01 -0.03 0.05 -0.05 0.17 -0.10 0.03 16 17 18 A A A Frequencies -- 491.6568 529.5936 554.6318 Red. masses -- 2.7931 3.9419 2.4454 Frc consts -- 0.3978 0.6514 0.4432 IR Inten -- 0.8006 12.5909 8.7770 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.09 0.04 -0.01 -0.03 0.02 -0.01 2 8 0.02 -0.00 0.01 0.11 0.17 -0.01 0.02 0.03 -0.05 3 6 0.01 0.02 -0.03 0.12 -0.10 -0.09 0.02 0.02 0.22 4 6 -0.01 0.03 -0.01 0.03 -0.06 0.03 -0.01 -0.03 -0.05 5 6 -0.01 -0.01 0.02 -0.02 0.07 0.01 -0.02 0.04 -0.03 6 6 -0.02 -0.03 -0.01 -0.09 0.01 -0.12 -0.03 0.08 0.19 7 6 -0.01 -0.02 0.03 0.04 -0.03 0.02 0.03 0.02 -0.01 8 6 -0.01 0.02 -0.01 0.05 -0.15 0.06 0.04 -0.05 -0.04 9 1 -0.05 0.04 0.01 0.06 -0.10 0.28 0.09 -0.18 -0.44 10 1 -0.03 -0.02 0.07 0.18 0.13 0.22 0.09 -0.06 -0.37 11 7 -0.03 0.09 0.00 -0.13 0.00 -0.01 -0.03 -0.01 -0.04 12 6 0.13 0.09 0.09 -0.08 0.05 0.05 0.00 -0.02 -0.02 13 1 -0.02 0.14 -0.10 0.07 -0.00 0.16 0.06 -0.04 0.02 14 6 0.15 -0.12 0.00 -0.04 0.10 0.01 0.03 0.02 0.01 15 1 0.01 -0.02 -0.20 -0.13 -0.03 0.05 0.03 -0.03 0.05 16 1 0.36 -0.24 -0.07 -0.09 0.15 0.04 -0.02 0.06 0.03 17 8 0.02 -0.07 -0.02 0.17 0.00 0.01 0.07 -0.00 0.01 18 6 -0.13 -0.09 -0.09 -0.01 -0.08 -0.05 -0.04 -0.04 -0.04 19 6 -0.14 0.12 0.00 -0.06 -0.07 0.00 -0.05 -0.04 0.00 20 1 0.02 0.02 0.21 0.07 -0.07 0.10 -0.01 -0.12 0.11 21 1 -0.33 0.27 0.09 -0.14 0.01 0.04 -0.14 0.07 0.06 22 1 -0.03 -0.13 0.08 -0.11 -0.02 0.06 -0.08 -0.01 0.02 23 1 -0.29 -0.20 -0.12 -0.06 -0.14 -0.07 -0.08 -0.07 -0.05 24 1 0.32 0.21 0.12 -0.18 -0.06 0.02 -0.01 -0.07 -0.03 25 1 0.01 -0.02 0.05 -0.03 0.13 0.21 -0.03 -0.05 -0.38 26 1 0.01 0.05 0.02 -0.13 -0.10 0.25 -0.05 -0.17 -0.45 27 1 0.02 -0.01 0.00 0.00 -0.23 0.06 -0.00 -0.05 0.00 28 1 0.03 -0.02 0.01 -0.26 0.06 -0.03 -0.09 0.06 -0.01 29 1 0.02 -0.01 0.00 -0.28 0.09 -0.03 -0.06 0.00 0.01 19 20 21 A A A Frequencies -- 616.0668 653.4252 716.7939 Red. masses -- 2.6368 6.4935 3.1706 Frc consts -- 0.5896 1.6335 0.9598 IR Inten -- 1.6782 0.1624 13.3873 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.04 0.06 -0.02 0.04 -0.02 0.01 2 8 0.12 0.09 -0.02 0.02 0.05 -0.01 0.10 0.08 -0.01 3 6 0.07 -0.02 0.03 0.02 0.08 -0.04 0.02 -0.04 -0.11 4 6 -0.04 0.01 -0.02 -0.29 0.16 -0.04 -0.11 0.02 0.05 5 6 -0.07 0.06 0.01 -0.28 -0.18 0.03 -0.11 -0.03 -0.08 6 6 -0.10 0.02 0.00 -0.02 -0.08 0.04 -0.01 0.04 0.13 7 6 -0.08 -0.04 0.02 0.31 -0.18 0.04 -0.06 -0.01 -0.08 8 6 -0.07 -0.11 0.02 0.29 0.16 -0.02 -0.06 -0.02 0.08 9 1 -0.14 -0.09 -0.06 0.22 0.21 0.01 -0.10 0.02 0.16 10 1 -0.00 -0.01 -0.04 0.26 -0.20 0.06 -0.06 -0.04 -0.16 11 7 -0.05 0.01 -0.04 -0.03 -0.01 0.00 0.12 -0.03 0.12 12 6 0.06 -0.01 0.02 0.00 -0.00 0.01 0.03 -0.11 -0.13 13 1 -0.07 0.03 -0.22 0.01 -0.01 -0.06 0.06 -0.11 0.06 14 6 0.07 -0.08 0.01 0.01 -0.00 0.01 0.04 -0.03 -0.04 15 1 0.03 0.10 -0.19 -0.02 0.02 -0.04 0.28 -0.11 0.24 16 1 0.30 -0.22 -0.06 0.06 -0.03 -0.01 -0.26 0.12 0.05 17 8 -0.12 0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.02 18 6 0.07 0.06 0.07 0.01 -0.00 0.02 -0.00 0.03 -0.02 19 6 0.07 -0.01 0.01 0.00 -0.08 0.02 0.01 0.14 -0.02 20 1 -0.05 0.12 -0.20 -0.05 -0.01 -0.08 0.04 0.03 0.10 21 1 0.32 -0.14 -0.07 0.10 -0.14 -0.02 -0.20 0.17 0.02 22 1 0.04 0.06 -0.19 -0.07 0.03 -0.10 0.20 -0.05 0.21 23 1 0.29 0.23 0.11 0.14 0.08 0.04 -0.25 -0.13 -0.06 24 1 0.30 0.15 0.05 0.05 0.05 0.03 -0.18 -0.18 -0.13 25 1 -0.04 0.03 -0.05 -0.17 -0.23 0.04 -0.16 0.01 -0.07 26 1 -0.16 -0.09 -0.09 -0.22 0.21 -0.02 -0.19 0.02 0.24 27 1 0.08 -0.18 0.04 -0.01 0.00 0.00 0.09 -0.15 0.05 28 1 -0.09 0.01 -0.01 -0.07 0.07 -0.02 -0.05 -0.01 -0.01 29 1 -0.09 0.00 0.00 -0.08 0.07 -0.02 -0.05 0.00 -0.00 22 23 24 A A A Frequencies -- 728.2424 812.2256 821.5259 Red. masses -- 3.7934 1.4073 3.8262 Frc consts -- 1.1853 0.5470 1.5214 IR Inten -- 5.8506 7.4783 14.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.08 -0.06 0.02 2 8 -0.05 -0.03 0.03 0.02 0.02 -0.01 0.13 0.11 -0.01 3 6 0.00 -0.07 -0.24 -0.01 0.00 0.03 -0.06 -0.02 -0.05 4 6 0.06 0.02 0.13 0.00 -0.06 -0.08 -0.03 -0.16 0.12 5 6 0.07 0.01 -0.11 -0.01 -0.06 -0.07 -0.08 -0.19 0.10 6 6 -0.02 0.07 0.26 0.03 0.01 0.03 0.11 -0.00 -0.04 7 6 0.02 -0.02 -0.12 -0.02 0.05 0.04 -0.07 0.20 -0.05 8 6 0.02 0.04 0.13 -0.01 0.04 0.04 -0.04 0.14 -0.05 9 1 0.05 0.06 0.27 0.03 -0.08 -0.36 0.10 0.11 0.08 10 1 0.04 -0.09 -0.36 -0.04 -0.09 -0.35 -0.24 0.10 -0.01 11 7 -0.08 0.03 -0.11 0.01 0.01 -0.03 0.05 0.01 -0.04 12 6 -0.01 0.04 0.05 -0.00 0.02 0.02 0.00 0.07 0.06 13 1 -0.04 0.04 -0.08 0.01 0.02 0.01 0.01 0.07 0.08 14 6 0.01 0.00 0.03 -0.01 0.02 0.01 -0.05 0.04 0.01 15 1 -0.10 0.06 -0.12 -0.06 0.04 -0.04 -0.17 0.03 -0.08 16 1 0.19 -0.08 -0.02 0.04 -0.02 -0.01 0.03 -0.02 -0.02 17 8 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 18 6 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.03 -0.03 -0.01 19 6 -0.01 -0.10 0.01 0.01 -0.04 -0.01 -0.01 -0.08 0.01 20 1 -0.04 -0.06 -0.05 0.04 -0.05 0.02 -0.05 -0.10 -0.01 21 1 0.13 -0.08 0.00 0.00 -0.01 0.01 0.02 -0.06 0.01 22 1 -0.15 0.04 -0.14 -0.05 0.00 -0.04 -0.12 0.01 -0.08 23 1 0.15 0.09 0.03 0.01 0.01 0.00 0.05 0.02 0.00 24 1 0.15 0.09 0.05 0.03 0.02 0.01 0.03 0.04 0.04 25 1 0.11 -0.10 -0.46 -0.07 0.12 0.52 -0.25 -0.22 -0.33 26 1 0.06 0.05 0.24 -0.01 0.12 0.60 0.07 -0.25 -0.42 27 1 -0.04 0.07 -0.02 0.03 -0.04 0.04 0.15 -0.26 0.05 28 1 0.03 -0.01 0.00 -0.01 -0.01 -0.00 -0.05 -0.02 0.01 29 1 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.06 -0.03 0.02 25 26 27 A A A Frequencies -- 844.2748 872.3220 879.5811 Red. masses -- 1.7258 2.7419 1.7725 Frc consts -- 0.7248 1.2293 0.8080 IR Inten -- 45.2211 2.3003 1.4162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 0.01 0.01 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.00 3 6 -0.01 0.03 0.12 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 4 6 0.01 -0.04 -0.05 0.03 -0.04 0.01 -0.03 0.03 0.02 5 6 -0.00 -0.04 -0.04 0.00 -0.03 0.02 -0.01 0.02 -0.02 6 6 0.01 0.03 0.12 -0.01 -0.01 -0.02 0.01 0.00 0.01 7 6 -0.01 -0.00 -0.11 0.01 0.04 0.00 0.00 -0.02 0.00 8 6 -0.01 -0.01 -0.11 0.03 0.06 0.02 -0.01 -0.03 0.00 9 1 -0.01 0.18 0.62 0.08 -0.02 -0.18 -0.03 -0.00 0.05 10 1 -0.05 0.19 0.57 -0.01 -0.00 -0.09 0.01 -0.01 0.02 11 7 -0.01 0.02 -0.03 -0.06 -0.04 -0.01 0.04 -0.06 -0.02 12 6 -0.02 -0.02 -0.00 -0.15 -0.13 0.01 -0.02 -0.02 0.05 13 1 -0.10 0.01 -0.06 -0.45 -0.02 -0.42 -0.01 -0.04 -0.20 14 6 0.01 -0.01 0.01 -0.01 -0.14 0.04 -0.08 0.07 0.06 15 1 0.01 0.01 -0.01 -0.07 -0.07 -0.07 -0.21 0.27 -0.22 16 1 0.06 -0.01 0.01 0.23 -0.11 0.02 0.20 -0.12 -0.05 17 8 0.01 0.02 -0.00 0.15 0.07 -0.06 -0.06 0.04 0.05 18 6 -0.01 0.00 0.00 0.06 0.14 0.07 0.05 0.01 -0.09 19 6 0.00 -0.02 -0.00 -0.06 0.07 -0.01 0.11 -0.03 -0.08 20 1 0.02 -0.02 0.01 -0.22 -0.03 -0.03 0.29 -0.28 0.28 21 1 0.01 0.01 0.01 -0.13 0.05 -0.01 -0.27 0.21 0.07 22 1 -0.05 0.02 -0.00 0.14 0.13 0.37 0.17 -0.03 0.23 23 1 0.01 0.01 0.00 -0.09 -0.10 -0.00 -0.29 -0.15 -0.11 24 1 0.04 0.03 0.00 0.17 0.20 0.08 0.21 0.13 0.08 25 1 -0.03 0.04 0.23 -0.02 -0.03 -0.01 0.00 0.03 0.03 26 1 0.01 0.05 0.28 0.06 -0.02 0.03 -0.04 -0.02 -0.14 27 1 0.02 -0.02 0.02 0.01 -0.01 0.00 -0.00 0.01 -0.01 28 1 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 917.3006 939.0746 953.2136 Red. masses -- 1.3599 2.0221 2.1470 Frc consts -- 0.6742 1.0506 1.1494 IR Inten -- 0.9416 12.2425 35.5130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 4 6 0.01 0.02 0.10 0.01 -0.03 -0.02 0.05 -0.06 0.02 5 6 0.00 -0.03 -0.11 0.00 -0.02 0.06 0.00 -0.03 -0.00 6 6 -0.00 0.00 0.02 -0.02 -0.00 -0.04 -0.07 -0.01 0.03 7 6 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.02 -0.09 8 6 -0.00 0.00 0.00 0.00 0.03 0.04 0.03 0.09 0.06 9 1 -0.01 -0.00 -0.04 0.01 -0.06 -0.31 0.09 -0.08 -0.51 10 1 -0.01 -0.01 0.01 -0.02 0.06 0.21 0.04 0.24 0.51 11 7 -0.02 0.03 0.00 -0.03 0.07 0.04 -0.12 -0.04 0.01 12 6 -0.03 -0.01 -0.02 -0.11 -0.05 -0.04 0.05 -0.04 -0.03 13 1 -0.10 0.02 -0.02 -0.33 0.04 -0.12 0.26 -0.14 -0.07 14 6 0.04 -0.03 -0.00 0.10 -0.03 0.01 0.02 0.09 0.00 15 1 0.11 -0.02 0.06 0.35 0.06 0.13 0.04 0.15 -0.03 16 1 0.01 0.02 0.02 0.07 0.07 0.05 0.03 0.01 -0.02 17 8 0.00 0.02 0.00 -0.03 0.07 0.05 -0.06 -0.05 0.03 18 6 -0.03 -0.01 -0.00 -0.07 -0.07 -0.07 0.11 -0.03 -0.02 19 6 0.02 -0.01 0.00 0.13 -0.03 0.01 -0.06 0.07 -0.01 20 1 0.10 0.04 0.02 0.43 0.05 0.15 -0.04 0.13 -0.05 21 1 0.05 -0.00 0.01 0.11 0.09 0.06 -0.08 -0.01 -0.04 22 1 -0.11 0.02 -0.06 -0.27 0.03 -0.14 0.33 -0.14 -0.00 23 1 0.02 0.04 0.01 -0.05 0.06 -0.03 0.07 -0.06 -0.02 24 1 -0.04 0.01 -0.01 -0.12 0.08 -0.00 0.05 -0.02 -0.02 25 1 -0.02 0.19 0.68 0.06 -0.14 -0.29 0.00 -0.01 0.10 26 1 0.05 -0.15 -0.62 0.03 0.04 0.17 0.09 -0.05 -0.03 27 1 -0.00 -0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.00 28 1 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 29 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 956.2917 1027.4385 1043.1424 Red. masses -- 1.8236 2.7240 2.1764 Frc consts -- 0.9826 1.6942 1.3953 IR Inten -- 31.5657 1.2416 1.6913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.04 0.06 -0.02 -0.02 0.19 -0.05 -0.02 0.02 -0.01 5 6 -0.01 0.02 -0.01 -0.01 -0.19 0.05 0.00 0.01 0.00 6 6 0.06 0.01 0.02 0.01 -0.01 0.01 0.04 0.00 -0.01 7 6 0.00 -0.05 -0.09 -0.04 0.19 -0.05 -0.00 -0.00 0.00 8 6 -0.05 -0.04 0.10 -0.01 -0.18 0.05 -0.01 -0.03 0.01 9 1 -0.07 -0.19 -0.56 0.31 -0.34 0.11 -0.00 -0.03 0.00 10 1 -0.02 0.16 0.63 0.25 0.35 -0.13 -0.04 -0.03 0.00 11 7 0.11 0.01 -0.03 -0.02 -0.00 -0.00 0.04 0.01 -0.04 12 6 0.02 0.05 0.04 -0.01 -0.02 -0.01 -0.12 0.11 0.01 13 1 -0.06 0.10 0.13 0.01 -0.03 -0.05 -0.31 0.22 0.20 14 6 -0.06 -0.05 -0.01 0.00 0.02 0.01 0.15 -0.00 0.01 15 1 -0.18 -0.11 -0.04 -0.01 0.04 -0.02 0.37 0.07 0.13 16 1 -0.05 -0.03 -0.01 0.05 -0.00 -0.00 0.06 0.05 0.05 17 8 0.05 0.01 -0.04 0.00 -0.00 0.00 -0.07 -0.01 0.03 18 6 -0.05 0.04 0.04 0.00 -0.02 -0.00 0.14 -0.00 0.01 19 6 -0.00 -0.05 0.00 -0.02 0.02 0.01 -0.10 -0.09 -0.06 20 1 -0.12 -0.13 -0.01 -0.00 0.07 -0.02 -0.28 -0.31 -0.00 21 1 0.02 -0.02 0.01 0.04 -0.00 -0.01 -0.31 -0.05 -0.04 22 1 -0.14 0.08 0.04 0.00 -0.02 -0.04 0.35 -0.11 0.06 23 1 -0.03 0.02 0.02 0.04 -0.00 -0.00 0.05 -0.06 0.01 24 1 0.03 -0.03 0.01 0.03 -0.00 -0.01 -0.33 0.04 -0.00 25 1 -0.03 0.04 0.01 0.27 -0.31 0.12 -0.04 0.02 -0.02 26 1 -0.07 0.04 -0.03 0.26 0.36 -0.08 -0.01 0.02 -0.01 27 1 0.00 0.00 -0.00 -0.05 0.06 -0.02 -0.00 0.00 -0.00 28 1 0.01 -0.00 0.00 0.02 0.01 0.00 0.00 -0.00 0.00 29 1 0.01 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 1075.5955 1086.5203 1106.8619 Red. masses -- 3.0529 3.8160 1.7238 Frc consts -- 2.0810 2.6542 1.2443 IR Inten -- 28.1681 52.3356 3.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 0.03 0.16 -0.22 0.06 0.01 -0.01 0.00 2 8 -0.07 0.11 -0.03 -0.14 0.21 -0.06 -0.01 0.01 -0.00 3 6 -0.08 0.01 -0.01 -0.16 0.01 -0.01 -0.01 -0.00 -0.00 4 6 -0.05 0.04 -0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 5 6 0.03 0.05 -0.01 0.04 0.01 -0.00 0.00 0.00 -0.00 6 6 0.13 0.01 -0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.04 -0.06 0.02 0.07 -0.02 0.01 0.00 -0.00 0.00 8 6 -0.03 -0.06 0.01 0.02 -0.03 0.01 0.00 0.00 -0.00 9 1 -0.01 -0.08 0.02 0.30 -0.18 0.07 0.01 -0.00 0.00 10 1 -0.02 -0.11 0.01 0.28 0.09 -0.04 -0.01 -0.01 -0.01 11 7 0.07 0.01 -0.01 -0.08 -0.00 0.01 0.01 -0.01 -0.00 12 6 -0.08 -0.13 -0.01 0.05 0.06 0.01 -0.02 0.06 -0.12 13 1 -0.25 -0.07 -0.31 0.22 -0.01 0.12 -0.04 0.10 0.30 14 6 -0.01 0.15 0.04 0.01 -0.09 -0.04 -0.00 -0.04 0.13 15 1 -0.05 0.26 -0.09 0.05 -0.19 0.08 -0.07 0.24 -0.18 16 1 0.25 0.12 0.01 -0.19 -0.05 -0.01 0.19 -0.34 -0.01 17 8 0.03 -0.02 0.03 -0.02 0.01 -0.02 0.00 0.03 0.01 18 6 -0.00 -0.15 -0.04 0.01 0.10 0.03 0.00 0.02 -0.11 19 6 -0.10 0.09 0.05 0.06 -0.06 -0.03 -0.00 -0.01 0.12 20 1 -0.29 0.18 -0.17 0.20 -0.10 0.11 0.00 0.29 -0.16 21 1 0.14 -0.07 -0.05 -0.11 0.04 0.03 0.07 -0.37 -0.06 22 1 -0.04 -0.15 -0.30 0.05 0.09 0.20 0.02 0.05 0.23 23 1 0.30 -0.03 -0.02 -0.20 0.02 0.01 -0.08 -0.25 -0.19 24 1 0.15 0.14 0.05 -0.11 -0.03 -0.00 -0.03 -0.34 -0.23 25 1 -0.09 0.12 -0.01 0.17 -0.05 0.01 0.01 0.00 0.01 26 1 -0.04 0.05 -0.02 0.22 0.14 -0.02 -0.01 -0.01 -0.00 27 1 0.07 -0.08 0.02 0.12 -0.14 0.04 0.01 -0.01 0.00 28 1 0.06 -0.08 0.03 0.13 -0.16 0.06 0.00 -0.01 0.00 29 1 0.06 -0.09 0.02 0.13 -0.17 0.03 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1147.3147 1147.6387 1154.2953 Red. masses -- 1.9713 1.4603 5.4147 Frc consts -- 1.5288 1.1332 4.2507 IR Inten -- 8.3975 3.4013 108.8173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.02 -0.00 0.01 0.00 -0.00 2 8 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.02 0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.00 4 6 -0.03 0.01 -0.00 -0.06 0.03 -0.01 -0.01 0.01 -0.00 5 6 0.04 0.03 -0.01 0.06 0.04 -0.01 0.01 0.02 -0.00 6 6 -0.04 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.02 0.01 7 6 -0.03 0.01 -0.01 -0.06 0.02 -0.01 -0.02 0.01 -0.00 8 6 0.04 0.03 -0.01 0.05 0.03 -0.00 0.01 0.01 -0.00 9 1 0.33 -0.11 0.03 0.53 -0.21 0.06 0.16 -0.07 0.02 10 1 -0.20 -0.08 0.04 -0.45 -0.20 0.09 -0.15 -0.07 0.01 11 7 0.02 -0.05 0.06 -0.01 -0.03 -0.05 -0.01 0.09 0.05 12 6 -0.04 0.06 -0.09 0.00 0.00 0.06 0.15 -0.03 -0.00 13 1 0.06 0.02 0.15 -0.06 0.02 -0.05 -0.03 0.06 0.12 14 6 0.02 0.01 0.12 0.01 0.00 -0.06 -0.19 -0.22 -0.05 15 1 -0.19 0.10 -0.14 0.08 -0.07 0.08 0.03 -0.05 -0.00 16 1 0.26 -0.19 0.01 -0.10 0.12 0.00 -0.32 -0.10 -0.02 17 8 0.02 -0.01 -0.06 -0.01 -0.01 0.02 -0.01 0.31 0.10 18 6 -0.02 -0.06 0.11 -0.01 0.03 -0.05 0.21 -0.23 -0.05 19 6 -0.00 0.06 -0.12 0.02 0.01 0.06 -0.15 -0.02 -0.09 20 1 0.08 -0.15 0.14 -0.01 0.11 -0.05 0.06 0.03 0.03 21 1 -0.04 0.36 0.04 0.09 -0.12 -0.01 -0.32 -0.02 -0.09 22 1 -0.17 -0.01 -0.23 0.08 -0.01 0.08 -0.12 -0.04 -0.13 23 1 0.18 0.22 0.18 -0.10 -0.07 -0.07 0.42 0.02 0.04 24 1 -0.10 -0.19 -0.16 0.02 0.10 0.08 0.27 -0.18 -0.04 25 1 0.22 -0.06 0.02 0.31 -0.06 0.06 0.07 -0.02 -0.01 26 1 -0.19 -0.09 0.01 -0.33 -0.12 0.01 -0.07 -0.02 0.00 27 1 0.04 -0.05 0.02 0.05 -0.08 0.02 0.01 -0.02 0.01 28 1 -0.03 0.00 -0.01 -0.06 0.02 -0.02 -0.02 0.00 -0.00 29 1 -0.03 0.01 0.00 -0.06 0.02 0.01 -0.02 0.00 0.00 40 41 42 A A A Frequencies -- 1186.0991 1202.0457 1216.9081 Red. masses -- 1.2714 3.4353 1.2884 Frc consts -- 1.0539 2.9246 1.1241 IR Inten -- 0.7735 1.8300 9.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.13 -0.02 0.01 -0.00 0.06 0.02 -0.00 2 8 -0.00 0.02 0.06 0.03 -0.01 0.00 -0.04 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.02 0.01 4 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.02 0.01 0.06 -0.02 0.01 6 6 -0.00 -0.00 0.00 0.04 0.06 -0.04 0.00 -0.01 -0.00 7 6 0.00 0.00 -0.00 -0.04 -0.04 0.01 0.03 0.03 -0.00 8 6 -0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.03 0.02 -0.01 9 1 -0.00 0.00 0.01 0.29 -0.17 0.05 -0.36 0.19 -0.05 10 1 0.00 0.00 0.00 -0.46 -0.31 0.07 0.28 0.18 -0.07 11 7 0.00 -0.00 -0.00 -0.04 0.26 0.09 0.00 0.06 0.01 12 6 -0.00 0.00 0.00 0.09 -0.13 -0.10 0.01 -0.03 -0.01 13 1 -0.00 0.00 0.00 -0.10 -0.04 -0.04 -0.04 -0.00 -0.02 14 6 0.00 -0.00 0.00 -0.03 0.10 0.02 -0.01 0.02 0.00 15 1 -0.00 -0.00 0.00 0.03 0.23 -0.05 0.03 0.05 -0.00 16 1 0.00 0.00 0.00 0.01 -0.13 -0.07 -0.00 -0.02 -0.01 17 8 0.00 0.00 0.00 0.00 -0.10 -0.05 0.00 -0.02 -0.00 18 6 -0.00 -0.00 0.00 0.03 0.09 0.07 0.01 0.02 0.01 19 6 0.00 0.00 -0.00 -0.06 -0.18 -0.03 -0.03 -0.04 -0.01 20 1 0.00 0.00 0.00 0.15 -0.09 0.05 0.01 -0.02 0.00 21 1 0.00 0.00 -0.00 -0.28 -0.08 0.01 -0.02 -0.02 -0.00 22 1 -0.00 -0.00 -0.00 -0.08 0.16 0.20 -0.01 0.03 0.05 23 1 0.00 0.00 0.00 -0.03 -0.09 0.00 0.01 -0.04 -0.01 24 1 -0.00 -0.00 0.00 0.18 -0.04 -0.06 0.04 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.04 -0.01 -0.05 0.51 -0.22 0.09 26 1 -0.00 0.00 0.02 0.15 0.10 -0.02 -0.41 -0.22 0.04 27 1 -0.01 0.07 0.26 -0.04 0.05 -0.01 0.15 -0.22 0.06 28 1 -0.34 0.58 0.02 0.04 0.00 0.01 -0.17 0.03 -0.05 29 1 0.33 -0.49 0.32 0.05 -0.01 -0.00 -0.17 0.05 0.02 43 44 45 A A A Frequencies -- 1219.7861 1245.0559 1259.4783 Red. masses -- 1.3528 1.1094 1.6948 Frc consts -- 1.1859 1.0133 1.5840 IR Inten -- 14.8981 21.1605 194.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.02 0.00 -0.00 0.00 0.01 0.00 0.00 2 8 0.01 0.06 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.00 3 6 0.08 0.02 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 4 6 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.05 0.03 -0.01 5 6 0.01 -0.03 0.01 -0.01 0.00 -0.00 0.03 -0.02 0.01 6 6 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.17 0.02 -0.00 7 6 -0.02 0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 8 6 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.04 0.01 9 1 -0.09 0.06 -0.02 0.01 0.01 0.00 -0.19 0.04 -0.02 10 1 -0.00 0.03 -0.01 0.05 0.03 -0.03 -0.15 -0.09 0.04 11 7 0.00 0.01 -0.00 0.03 -0.01 0.00 -0.10 -0.02 -0.04 12 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.02 13 1 -0.01 0.01 0.00 -0.35 0.19 0.13 0.30 -0.14 -0.08 14 6 -0.00 0.00 -0.00 -0.00 0.03 -0.05 0.03 -0.03 0.02 15 1 0.00 0.00 0.00 -0.16 -0.17 0.00 -0.13 -0.14 -0.01 16 1 -0.00 0.01 -0.00 0.23 0.34 0.05 0.05 -0.05 0.01 17 8 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.02 18 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.02 -0.01 0.05 19 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.02 0.01 20 1 0.00 -0.00 0.00 0.21 0.15 0.03 0.41 0.29 0.06 21 1 -0.01 -0.01 -0.00 -0.24 -0.22 -0.06 -0.39 -0.25 -0.08 22 1 0.00 0.00 0.00 0.18 -0.13 -0.12 0.06 -0.04 -0.04 23 1 -0.00 -0.00 -0.00 -0.22 0.22 0.14 -0.15 0.22 0.15 24 1 0.01 -0.00 0.00 0.38 -0.26 -0.13 -0.25 0.10 0.03 25 1 0.17 -0.10 0.04 0.03 -0.02 -0.01 -0.17 0.07 -0.07 26 1 -0.37 -0.24 0.04 0.04 0.01 0.00 -0.16 -0.03 0.00 27 1 -0.33 0.56 -0.15 0.00 -0.00 0.00 0.02 -0.02 0.01 28 1 0.35 -0.07 0.11 0.00 -0.00 0.00 -0.05 0.02 -0.01 29 1 0.35 -0.11 -0.04 0.00 -0.00 0.00 -0.05 0.02 -0.00 46 47 48 A A A Frequencies -- 1289.6337 1303.0472 1341.9072 Red. masses -- 3.0043 1.5252 1.3733 Frc consts -- 2.9439 1.5258 1.4570 IR Inten -- 164.7879 101.1166 12.9819 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.02 -0.04 0.02 -0.01 0.01 0.00 -0.00 2 8 -0.17 0.03 -0.01 0.08 -0.01 0.01 -0.01 -0.00 0.00 3 6 0.23 -0.08 0.03 -0.10 0.01 -0.01 0.00 0.02 -0.01 4 6 0.12 0.08 -0.02 -0.04 -0.01 0.00 -0.03 -0.01 0.00 5 6 -0.12 0.00 -0.00 0.04 0.03 -0.01 0.03 -0.02 0.01 6 6 -0.01 -0.11 0.03 0.01 -0.03 0.01 0.04 0.05 -0.01 7 6 0.00 0.09 -0.02 0.01 -0.01 0.00 -0.00 -0.01 0.00 8 6 0.01 0.03 -0.01 -0.02 0.00 -0.00 0.02 -0.03 0.01 9 1 -0.10 0.09 -0.02 0.06 -0.04 0.02 -0.10 0.03 -0.01 10 1 -0.26 -0.06 0.01 0.26 0.12 -0.04 -0.10 -0.06 0.02 11 7 0.01 -0.04 -0.01 0.00 -0.07 -0.04 -0.04 -0.04 0.03 12 6 0.03 -0.00 0.03 0.01 0.01 0.05 -0.02 0.03 -0.02 13 1 -0.30 0.16 0.10 -0.25 0.13 0.06 -0.01 0.03 0.05 14 6 -0.01 0.03 -0.01 -0.01 0.03 -0.01 0.03 -0.01 -0.05 15 1 0.23 0.22 0.03 0.30 0.26 0.04 -0.24 -0.34 0.02 16 1 -0.19 -0.11 -0.05 -0.25 -0.16 -0.06 0.28 0.31 0.07 17 8 0.00 -0.05 -0.01 0.00 -0.04 -0.02 -0.04 -0.03 0.06 18 6 0.01 0.02 0.02 0.02 0.01 0.04 0.03 0.03 -0.02 19 6 -0.02 0.01 -0.03 -0.03 0.04 -0.02 -0.01 0.02 -0.04 20 1 0.24 0.13 0.05 0.39 0.28 0.06 0.04 -0.00 0.01 21 1 -0.05 0.02 -0.01 -0.21 -0.07 -0.06 0.08 0.16 0.02 22 1 -0.26 0.18 0.12 -0.31 0.20 0.12 -0.34 0.27 0.25 23 1 0.19 -0.12 -0.04 0.24 -0.09 -0.01 0.39 -0.28 -0.15 24 1 0.09 -0.01 0.02 0.08 -0.02 0.03 0.16 -0.15 -0.09 25 1 -0.33 0.09 -0.06 -0.01 0.05 -0.03 -0.04 0.01 -0.00 26 1 -0.09 -0.05 0.02 0.01 0.02 -0.00 0.00 0.01 -0.00 27 1 0.04 0.01 -0.00 -0.03 0.02 -0.01 0.01 -0.02 0.01 28 1 -0.18 0.03 -0.01 0.09 -0.02 0.01 -0.01 0.00 -0.00 29 1 -0.18 0.04 -0.02 0.09 -0.02 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1349.2019 1353.4357 1375.8181 Red. masses -- 1.4350 2.5449 1.4520 Frc consts -- 1.5390 2.7466 1.6194 IR Inten -- 0.9365 34.6659 5.1276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.05 0.00 0.00 -0.01 0.01 -0.00 2 8 -0.01 0.02 -0.00 -0.07 -0.02 0.00 0.02 -0.00 0.00 3 6 0.00 -0.05 0.01 0.07 0.21 -0.05 -0.02 0.00 -0.00 4 6 -0.05 -0.02 0.00 -0.03 -0.05 0.01 -0.01 0.02 -0.01 5 6 0.00 -0.01 0.00 0.09 -0.10 0.03 0.03 0.00 0.00 6 6 0.00 0.13 -0.02 -0.00 0.12 -0.02 0.08 -0.03 0.01 7 6 0.01 0.01 -0.00 -0.10 -0.07 0.01 0.03 0.01 -0.00 8 6 0.07 -0.04 0.01 0.07 -0.06 0.02 -0.02 -0.01 0.00 9 1 -0.39 0.19 -0.07 0.19 -0.12 0.03 -0.02 -0.01 0.01 10 1 -0.42 -0.25 0.07 0.16 0.09 -0.03 0.06 0.02 -0.02 11 7 -0.03 -0.07 -0.00 -0.04 -0.03 0.01 -0.10 -0.03 0.03 12 6 0.01 0.02 0.02 0.00 0.02 0.02 0.08 -0.02 -0.02 13 1 -0.12 0.09 0.09 -0.10 0.08 0.10 -0.42 0.24 0.15 14 6 -0.01 0.00 -0.00 -0.02 0.00 -0.01 0.00 0.02 0.01 15 1 0.17 0.16 0.01 0.28 0.23 0.03 -0.14 -0.05 -0.05 16 1 -0.21 -0.13 -0.04 -0.20 -0.11 -0.04 -0.14 -0.08 -0.03 17 8 0.01 0.00 -0.02 0.02 -0.00 -0.02 0.01 0.02 0.00 18 6 -0.02 -0.01 0.01 -0.02 -0.02 0.00 -0.04 0.04 -0.01 19 6 0.01 0.03 -0.01 0.07 0.03 0.00 -0.04 -0.04 -0.03 20 1 -0.03 -0.03 0.02 -0.24 -0.16 -0.04 0.14 -0.03 0.08 21 1 0.04 0.03 -0.00 -0.11 -0.03 -0.00 0.49 0.30 0.10 22 1 0.08 -0.07 -0.06 0.01 -0.05 -0.08 0.41 -0.20 -0.07 23 1 -0.01 0.04 0.02 -0.05 0.06 0.03 0.01 -0.02 -0.04 24 1 0.14 -0.05 -0.00 0.30 -0.15 -0.05 -0.08 -0.03 -0.01 25 1 0.36 -0.18 0.07 -0.37 0.10 -0.03 -0.19 0.11 -0.04 26 1 0.35 0.21 -0.04 -0.29 -0.22 0.04 -0.12 -0.04 0.00 27 1 0.00 -0.03 0.01 0.08 -0.07 0.02 -0.00 0.00 -0.00 28 1 0.02 0.00 0.01 -0.15 0.02 -0.04 0.01 -0.00 -0.00 29 1 0.02 -0.00 -0.01 -0.15 0.03 0.01 0.01 -0.00 0.00 52 53 54 A A A Frequencies -- 1383.2114 1413.1279 1428.3815 Red. masses -- 1.7312 1.3531 1.4882 Frc consts -- 1.9515 1.5921 1.7890 IR Inten -- 4.5688 23.2216 33.0266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 2 8 0.03 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 3 6 -0.04 -0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.03 0.01 4 6 -0.00 0.05 -0.01 0.02 0.02 -0.00 -0.00 0.01 -0.00 5 6 0.01 0.03 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 6 6 0.09 -0.08 0.02 0.01 -0.03 -0.00 0.01 -0.02 0.01 7 6 0.06 0.04 -0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 8 6 -0.05 0.01 -0.00 -0.03 0.01 -0.00 -0.00 0.01 -0.00 9 1 -0.07 0.02 -0.00 0.02 -0.02 0.01 -0.02 0.02 -0.00 10 1 -0.02 -0.01 0.00 -0.00 -0.01 0.00 0.04 0.02 -0.02 11 7 -0.11 0.01 0.05 -0.01 0.03 0.01 -0.07 -0.00 0.00 12 6 -0.04 0.05 -0.01 -0.08 0.00 0.01 0.11 -0.03 -0.02 13 1 0.18 -0.04 0.10 0.12 -0.09 -0.02 -0.41 0.20 0.00 14 6 -0.05 -0.03 -0.03 0.08 0.02 -0.00 0.02 0.03 0.02 15 1 0.41 0.23 0.11 -0.18 -0.16 -0.05 -0.26 -0.10 -0.09 16 1 0.15 0.12 0.01 -0.42 -0.24 -0.06 -0.10 -0.03 -0.00 17 8 0.01 -0.02 -0.01 -0.00 0.03 0.01 -0.01 -0.00 0.00 18 6 0.02 -0.01 -0.01 -0.09 0.02 0.01 0.01 -0.04 -0.01 19 6 0.06 0.02 0.00 0.06 0.00 -0.01 0.13 0.06 0.02 20 1 -0.33 -0.25 -0.04 -0.05 -0.08 -0.01 -0.44 -0.20 -0.15 21 1 0.06 0.06 0.03 -0.28 -0.12 -0.04 -0.42 -0.12 -0.03 22 1 -0.14 0.07 0.00 0.26 -0.17 -0.06 -0.26 0.11 -0.01 23 1 -0.27 0.12 0.05 0.45 -0.20 -0.11 -0.04 0.00 0.00 24 1 0.47 -0.23 -0.12 0.41 -0.14 -0.07 -0.34 0.02 0.03 25 1 -0.10 0.09 -0.03 0.00 0.00 -0.01 0.04 -0.01 0.01 26 1 -0.09 0.00 -0.00 -0.05 -0.02 0.00 0.01 0.02 -0.01 27 1 -0.02 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 28 1 0.05 -0.01 0.01 0.01 -0.00 0.00 0.02 0.00 0.01 29 1 0.05 -0.01 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 55 56 57 A A A Frequencies -- 1445.3527 1472.1038 1499.7427 Red. masses -- 1.3911 3.2001 1.1911 Frc consts -- 1.7122 4.0859 1.5785 IR Inten -- 2.7101 1.5951 29.6480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.07 -0.07 0.02 2 8 -0.00 0.00 -0.00 -0.02 0.04 -0.01 0.03 -0.01 0.00 3 6 0.00 -0.01 0.00 0.04 -0.12 0.03 -0.00 -0.01 0.00 4 6 -0.00 0.00 -0.00 -0.19 0.00 -0.01 -0.04 -0.02 0.00 5 6 -0.00 0.00 -0.00 0.19 0.03 -0.00 0.01 0.02 -0.01 6 6 -0.00 -0.00 0.00 -0.03 -0.14 0.03 0.02 0.00 0.00 7 6 -0.00 0.00 0.00 -0.19 0.02 -0.01 -0.00 -0.02 0.01 8 6 0.00 0.00 -0.00 0.20 0.03 -0.00 -0.03 0.02 -0.01 9 1 -0.00 0.01 -0.00 -0.27 0.28 -0.08 0.08 -0.03 0.01 10 1 0.01 0.01 -0.00 0.20 0.29 -0.08 0.09 0.03 -0.01 11 7 -0.02 0.00 -0.01 0.02 0.07 0.00 -0.01 0.00 0.00 12 6 0.05 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.03 -0.00 0.06 -0.05 -0.05 -0.01 0.00 -0.02 14 6 -0.11 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 15 1 0.30 0.15 0.15 -0.03 -0.03 -0.00 0.00 0.00 -0.00 16 1 0.50 0.17 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 17 8 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.11 0.03 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 19 6 0.05 -0.00 -0.01 0.01 -0.03 0.00 -0.00 0.01 -0.00 20 1 0.02 -0.03 -0.02 0.00 0.02 -0.04 0.00 -0.04 0.04 21 1 -0.25 -0.07 -0.02 -0.03 0.02 0.03 0.03 -0.03 -0.02 22 1 0.31 -0.20 0.03 0.05 -0.03 -0.04 0.00 0.00 0.01 23 1 0.51 -0.12 -0.08 -0.01 -0.04 -0.01 0.01 0.01 0.00 24 1 -0.25 0.05 0.03 0.04 -0.01 -0.01 0.01 -0.03 -0.01 25 1 0.02 -0.01 -0.00 -0.38 0.30 -0.10 0.09 -0.02 0.01 26 1 0.01 0.01 -0.00 0.33 0.33 -0.07 0.15 0.09 -0.02 27 1 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.18 0.56 -0.15 28 1 0.00 0.00 0.00 0.08 0.05 0.04 -0.42 0.30 0.05 29 1 0.00 0.00 -0.00 0.08 0.03 -0.06 -0.42 0.23 -0.21 58 59 60 A A A Frequencies -- 1510.4597 1513.5341 1519.6260 Red. masses -- 1.0826 1.0866 1.0484 Frc consts -- 1.4553 1.4665 1.4264 IR Inten -- 0.0902 0.4938 5.0345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.06 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 3 6 0.01 -0.00 0.00 -0.01 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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 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 0.01 0.00 -0.00 -0.00 -0.00 -0.00 11 7 -0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 12 6 0.01 0.02 0.02 -0.02 -0.03 -0.04 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.31 0.05 -0.01 0.42 -0.00 0.00 -0.01 14 6 0.03 -0.04 0.01 0.02 -0.03 0.01 0.00 -0.00 0.00 15 1 -0.06 0.27 -0.32 -0.06 0.17 -0.24 0.00 0.00 -0.00 16 1 -0.22 0.32 0.17 -0.13 0.25 0.12 -0.00 0.00 0.00 17 8 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 18 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 19 6 -0.02 0.02 -0.01 0.02 -0.04 0.01 0.00 -0.00 0.00 20 1 0.04 -0.18 0.20 -0.06 0.24 -0.29 -0.00 0.01 -0.01 21 1 0.14 -0.20 -0.11 -0.17 0.30 0.16 -0.01 0.01 0.00 22 1 0.06 -0.01 0.38 0.05 -0.02 0.28 -0.00 -0.00 -0.01 23 1 0.17 0.33 0.08 0.11 0.26 0.07 -0.00 -0.01 -0.00 24 1 -0.12 -0.28 -0.07 0.14 0.39 0.10 -0.00 -0.01 -0.00 25 1 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 27 1 0.01 -0.04 0.01 -0.01 0.03 -0.01 -0.02 0.18 0.70 28 1 0.03 -0.01 0.00 -0.03 0.01 -0.00 0.48 0.03 0.08 29 1 0.03 -0.01 0.01 -0.03 0.01 -0.01 -0.48 -0.00 0.06 61 62 63 A A A Frequencies -- 1521.7116 1528.9875 1535.9851 Red. masses -- 1.1096 1.1096 1.0668 Frc consts -- 1.5139 1.5284 1.4828 IR Inten -- 33.9933 15.9737 46.5154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.04 0.01 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 3 6 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 4 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 6 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 7 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 8 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 9 1 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.06 -0.03 0.01 10 1 0.05 0.03 -0.01 -0.03 -0.02 0.01 0.03 0.01 -0.00 11 7 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 12 6 -0.01 -0.03 -0.03 0.00 0.02 0.03 -0.00 0.01 0.00 13 1 -0.01 0.01 0.33 -0.05 0.01 -0.33 -0.00 0.00 -0.04 14 6 -0.01 0.04 -0.01 -0.01 0.05 -0.01 -0.00 0.00 -0.00 15 1 0.01 -0.22 0.24 0.05 -0.20 0.26 0.01 -0.01 0.01 16 1 0.13 -0.27 -0.14 0.09 -0.30 -0.15 0.00 -0.01 -0.01 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 18 6 -0.01 -0.03 -0.04 -0.01 -0.03 -0.04 0.00 -0.00 -0.00 19 6 -0.01 0.05 -0.00 0.01 -0.04 0.01 0.00 -0.01 0.00 20 1 0.01 -0.26 0.27 -0.07 0.23 -0.28 -0.01 0.05 -0.05 21 1 0.16 -0.29 -0.17 -0.09 0.30 0.17 -0.02 0.06 0.03 22 1 0.01 0.01 0.37 0.05 -0.02 0.36 0.01 -0.00 0.01 23 1 0.13 0.34 0.08 0.07 0.35 0.09 -0.00 0.01 0.00 24 1 0.11 0.30 0.07 -0.06 -0.31 -0.07 -0.00 -0.05 -0.01 25 1 0.02 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.02 0.01 26 1 0.03 0.01 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 0.00 27 1 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.08 -0.31 0.09 28 1 0.05 0.02 0.02 -0.04 -0.05 -0.02 0.22 0.56 0.26 29 1 0.03 0.01 -0.02 -0.03 -0.03 0.04 0.24 0.37 -0.48 64 65 66 A A A Frequencies -- 1565.7742 1630.1882 1678.9361 Red. masses -- 2.3558 6.5750 5.7651 Frc consts -- 3.4029 10.2949 9.5748 IR Inten -- 223.8028 16.3142 3.8213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.00 2 8 -0.04 0.01 -0.00 -0.03 -0.03 0.01 0.03 -0.00 0.00 3 6 0.17 -0.02 0.01 0.03 0.38 -0.10 -0.21 -0.01 -0.00 4 6 -0.07 -0.07 0.02 -0.11 -0.25 0.06 0.26 0.08 -0.01 5 6 -0.09 0.07 -0.02 -0.13 0.21 -0.06 -0.27 0.06 -0.02 6 6 0.16 0.03 -0.00 0.04 -0.33 0.07 0.20 -0.01 0.01 7 6 -0.10 -0.10 0.02 0.09 0.19 -0.05 -0.29 -0.08 0.01 8 6 -0.09 0.10 -0.03 0.08 -0.19 0.05 0.31 -0.06 0.03 9 1 0.37 -0.11 0.04 -0.22 -0.07 0.00 -0.29 0.24 -0.07 10 1 0.40 0.19 -0.04 -0.28 -0.02 0.00 0.25 0.26 -0.06 11 7 -0.04 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.00 0.01 12 6 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 13 1 -0.01 0.01 -0.01 0.03 -0.02 -0.04 0.02 -0.00 -0.01 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 16 1 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.01 -0.01 20 1 -0.01 0.06 -0.07 -0.03 -0.02 -0.03 0.01 0.02 -0.02 21 1 0.00 0.12 0.06 -0.03 0.01 0.01 0.02 0.05 0.03 22 1 0.02 -0.01 -0.02 0.02 -0.01 0.01 0.01 -0.00 -0.00 23 1 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 24 1 0.06 -0.08 -0.03 0.03 -0.04 -0.02 0.05 -0.06 -0.02 25 1 0.39 -0.15 0.05 0.42 -0.03 0.02 0.29 -0.19 0.05 26 1 0.36 0.17 -0.03 0.41 0.04 -0.00 -0.26 -0.23 0.05 27 1 0.03 -0.12 0.03 0.05 -0.08 0.02 -0.01 0.08 -0.02 28 1 0.10 -0.23 -0.08 0.01 0.00 -0.01 -0.07 0.08 0.02 29 1 0.09 -0.17 0.19 0.01 0.00 0.00 -0.07 0.06 -0.06 67 68 69 A A A Frequencies -- 2945.7843 2961.1398 2995.4117 Red. masses -- 1.0721 1.0734 1.0697 Frc consts -- 5.4812 5.5456 5.6550 IR Inten -- 43.3029 68.0570 19.5789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -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 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.01 -0.01 0.02 -0.07 -0.00 -0.00 -0.01 13 1 -0.01 -0.02 0.01 0.05 0.12 -0.03 0.02 0.05 -0.01 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.05 15 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.09 -0.10 -0.12 16 1 0.00 -0.01 0.03 -0.01 0.06 -0.15 0.06 -0.28 0.71 17 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.04 19 6 -0.01 0.04 -0.06 -0.00 0.01 -0.01 0.00 -0.00 0.00 20 1 0.06 -0.08 -0.11 0.01 -0.02 -0.02 -0.02 0.03 0.03 21 1 0.06 -0.40 0.87 0.01 -0.08 0.17 -0.00 0.02 -0.05 22 1 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.06 -0.12 0.02 23 1 -0.01 0.04 -0.10 0.00 0.00 -0.02 -0.04 0.19 -0.54 24 1 -0.01 0.06 -0.17 0.06 -0.28 0.91 0.01 -0.04 0.12 25 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3001.9576 3018.6014 3074.6280 Red. masses -- 1.0700 1.0352 1.1064 Frc consts -- 5.6813 5.5573 6.1624 IR Inten -- 109.7985 62.4082 48.2393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.00 -0.02 -0.09 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -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 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.02 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.01 0.02 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.06 -0.07 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.04 -0.22 0.53 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.03 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 -0.03 0.07 0.00 -0.00 0.01 -0.00 0.00 -0.00 22 1 0.08 0.16 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.05 -0.25 0.73 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.01 -0.02 0.08 0.00 -0.00 0.01 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 27 1 0.00 0.00 -0.00 0.27 0.10 -0.02 0.00 -0.01 -0.02 28 1 -0.00 -0.00 0.00 -0.12 -0.21 0.63 -0.14 -0.24 0.65 29 1 -0.00 -0.00 -0.00 -0.09 -0.49 -0.46 0.11 0.52 0.46 73 74 75 A A A Frequencies -- 3092.6599 3110.0987 3112.0033 Red. masses -- 1.0900 1.0942 1.0960 Frc consts -- 6.1423 6.2358 6.2535 IR Inten -- 25.7377 44.0526 44.5503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 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 -0.01 0.00 11 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 13 1 0.01 0.01 -0.00 -0.02 -0.04 0.00 0.05 0.11 -0.01 14 6 0.00 -0.00 -0.00 0.03 -0.02 -0.04 -0.03 0.03 0.05 15 1 -0.00 0.00 0.01 -0.32 0.34 0.38 0.40 -0.43 -0.48 16 1 0.00 -0.00 0.01 0.02 -0.05 0.12 -0.02 0.06 -0.14 17 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 -0.03 -0.06 0.02 -0.02 -0.05 0.01 19 6 0.04 -0.04 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.46 0.58 0.65 -0.02 0.02 0.02 -0.02 0.02 0.02 21 1 0.02 -0.06 0.12 -0.00 0.01 -0.02 -0.00 0.01 -0.02 22 1 -0.01 -0.03 0.00 0.36 0.67 -0.07 0.29 0.53 -0.05 23 1 0.01 -0.02 0.07 -0.02 0.05 -0.15 -0.01 0.03 -0.11 24 1 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.01 -0.05 25 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3120.4376 3152.7996 3194.2458 Red. masses -- 1.0886 1.0991 1.0872 Frc consts -- 6.2452 6.4368 6.5358 IR Inten -- 17.2668 30.8695 15.1714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.08 -0.04 0.01 -0.00 -0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.06 0.02 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.03 -0.01 9 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.21 -0.40 0.10 10 1 0.03 -0.05 0.02 0.00 -0.00 0.00 -0.46 0.71 -0.23 11 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.03 -0.08 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.41 0.88 -0.08 0.00 0.00 -0.00 0.02 0.05 -0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.07 0.08 0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.02 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.02 0.02 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.04 0.01 26 1 -0.00 0.00 -0.00 0.02 -0.03 0.01 -0.03 0.04 -0.01 27 1 -0.00 -0.00 0.00 0.90 0.33 -0.06 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.02 0.05 -0.18 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.13 0.13 0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3209.3263 3213.7405 3225.1350 Red. masses -- 1.0867 1.0940 1.0927 Frc consts -- 6.5947 6.6571 6.6966 IR Inten -- 15.1011 10.3313 10.5046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.04 -0.06 0.02 5 6 -0.03 -0.06 0.02 0.00 0.00 -0.00 -0.03 -0.05 0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.01 -0.01 0.00 0.02 -0.03 0.01 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.04 -0.07 0.02 0.00 0.00 -0.00 9 1 0.03 0.06 -0.01 0.41 0.76 -0.19 -0.01 -0.03 0.01 10 1 -0.06 0.08 -0.03 -0.24 0.36 -0.12 0.02 -0.03 0.01 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 21 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 22 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.34 0.67 -0.17 -0.02 -0.05 0.01 0.27 0.54 -0.14 26 1 0.32 -0.51 0.14 -0.05 0.08 -0.02 -0.41 0.64 -0.18 27 1 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 28 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 29 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 193.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 745.861241 6153.503443 6682.074177 X 0.999954 -0.008841 0.003791 Y 0.008842 0.999961 -0.000180 Z -0.003790 0.000213 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11613 0.01408 0.01296 Rotational constants (GHZ): 2.41967 0.29329 0.27009 Zero-point vibrational energy 654597.3 (Joules/Mol) 156.45252 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.84 89.02 129.69 159.97 261.53 (Kelvin) 322.49 365.94 377.06 405.46 415.30 558.47 597.82 614.63 618.70 695.79 707.38 761.97 797.99 886.38 940.13 1031.31 1047.78 1168.61 1181.99 1214.72 1255.08 1265.52 1319.79 1351.12 1371.46 1375.89 1478.25 1500.85 1547.54 1563.26 1592.53 1650.73 1651.20 1660.77 1706.53 1729.48 1750.86 1755.00 1791.36 1812.11 1855.50 1874.79 1930.71 1941.20 1947.29 1979.50 1990.13 2033.18 2055.12 2079.54 2118.03 2157.80 2173.21 2177.64 2186.40 2189.40 2199.87 2209.94 2252.80 2345.48 2415.61 4238.33 4260.42 4309.73 4319.15 4343.09 4423.70 4449.65 4474.74 4477.48 4489.61 4536.18 4595.81 4617.50 4623.86 4640.25 Zero-point correction= 0.249323 (Hartree/Particle) Thermal correction to Energy= 0.261691 Thermal correction to Enthalpy= 0.262635 Thermal correction to Gibbs Free Energy= 0.210278 Sum of electronic and zero-point Energies= -633.116640 Sum of electronic and thermal Energies= -633.104272 Sum of electronic and thermal Enthalpies= -633.103327 Sum of electronic and thermal Free Energies= -633.155684 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.214 48.500 110.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.680 Rotational 0.889 2.981 31.795 Vibrational 162.436 42.539 36.720 Vibration 1 0.595 1.979 4.934 Vibration 2 0.597 1.973 4.396 Vibration 3 0.602 1.956 3.657 Vibration 4 0.607 1.940 3.248 Vibration 5 0.630 1.865 2.310 Vibration 6 0.649 1.804 1.925 Vibration 7 0.665 1.755 1.700 Vibration 8 0.669 1.742 1.648 Vibration 9 0.681 1.707 1.523 Vibration 10 0.685 1.695 1.482 Vibration 11 0.756 1.495 1.007 Vibration 12 0.779 1.437 0.907 Vibration 13 0.789 1.411 0.868 Vibration 14 0.791 1.405 0.859 Vibration 15 0.840 1.286 0.700 Vibration 16 0.847 1.269 0.679 Vibration 17 0.885 1.185 0.588 Vibration 18 0.910 1.130 0.535 Vibration 19 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.189990D-96 -96.721268 -222.708950 Total V=0 0.910394D+18 17.959230 41.352654 Vib (Bot) 0.908612-111 -111.041622 -255.682783 Vib (Bot) 1 0.438560D+01 0.642029 1.478326 Vib (Bot) 2 0.333669D+01 0.523316 1.204979 Vib (Bot) 3 0.228099D+01 0.358123 0.824609 Vib (Bot) 4 0.184167D+01 0.265212 0.610674 Vib (Bot) 5 0.110428D+01 0.043078 0.099190 Vib (Bot) 6 0.880953D+00 -0.055047 -0.126751 Vib (Bot) 7 0.765761D+00 -0.115907 -0.266885 Vib (Bot) 8 0.740394D+00 -0.130537 -0.300573 Vib (Bot) 9 0.681587D+00 -0.166479 -0.383331 Vib (Bot) 10 0.663000D+00 -0.178486 -0.410980 Vib (Bot) 11 0.463137D+00 -0.334291 -0.769732 Vib (Bot) 12 0.424034D+00 -0.372599 -0.857941 Vib (Bot) 13 0.408766D+00 -0.388526 -0.894613 Vib (Bot) 14 0.405184D+00 -0.392348 -0.903415 Vib (Bot) 15 0.344767D+00 -0.462474 -1.064886 Vib (Bot) 16 0.336751D+00 -0.472691 -1.088412 Vib (Bot) 17 0.302098D+00 -0.519852 -1.197003 Vib (Bot) 18 0.281689D+00 -0.550230 -1.266952 Vib (Bot) 19 0.238362D+00 -0.622763 -1.433964 Vib (V=0) 0.435388D+04 3.638876 8.378822 Vib (V=0) 1 0.491401D+01 0.691436 1.592090 Vib (V=0) 2 0.387394D+01 0.588153 1.354273 Vib (V=0) 3 0.283515D+01 0.452576 1.042094 Vib (V=0) 4 0.240834D+01 0.381717 0.878937 Vib (V=0) 5 0.171220D+01 0.233554 0.537779 Vib (V=0) 6 0.151296D+01 0.179826 0.414065 Vib (V=0) 7 0.141454D+01 0.150616 0.346807 Vib (V=0) 8 0.139341D+01 0.144079 0.331755 Vib (V=0) 9 0.134532D+01 0.128825 0.296630 Vib (V=0) 10 0.133040D+01 0.123983 0.285482 Vib (V=0) 11 0.118154D+01 0.072448 0.166818 Vib (V=0) 12 0.115560D+01 0.062806 0.144616 Vib (V=0) 13 0.114582D+01 0.059118 0.136125 Vib (V=0) 14 0.114356D+01 0.058260 0.134149 Vib (V=0) 15 0.110734D+01 0.044282 0.101963 Vib (V=0) 16 0.110283D+01 0.042508 0.097877 Vib (V=0) 17 0.108418D+01 0.035100 0.080822 Vib (V=0) 18 0.107389D+01 0.030959 0.071287 Vib (V=0) 19 0.105391D+01 0.022804 0.052507 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.105478D+09 8.023162 18.474013 Rotational 0.198240D+07 6.297191 14.499819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002359 0.000001953 -0.000005429 2 8 0.000005572 -0.000001964 0.000004005 3 6 -0.000005480 -0.000001766 -0.000003883 4 6 -0.000007624 -0.000001188 -0.000001364 5 6 0.000012886 -0.000005196 -0.000009363 6 6 0.000007895 -0.000019448 0.000029759 7 6 0.000005541 0.000010653 0.000012952 8 6 0.000000812 0.000000315 -0.000008235 9 1 0.000000854 -0.000000579 0.000000947 10 1 -0.000000764 0.000002239 -0.000002574 11 7 -0.000028540 0.000032368 -0.000054533 12 6 0.000037854 -0.000049822 0.000032349 13 1 -0.000011986 0.000012018 -0.000004308 14 6 -0.000015528 0.000008609 -0.000023542 15 1 0.000000291 -0.000000609 0.000001481 16 1 0.000005773 -0.000003572 0.000002975 17 8 -0.000015471 -0.000006058 -0.000000817 18 6 -0.000014892 0.000016832 -0.000023011 19 6 0.000020589 -0.000009652 0.000066978 20 1 0.000009719 -0.000002376 -0.000009135 21 1 0.000000806 0.000002416 -0.000011136 22 1 0.000002825 -0.000000870 0.000001498 23 1 0.000000782 -0.000000768 0.000003249 24 1 0.000001332 0.000009682 -0.000000998 25 1 -0.000012394 0.000005648 -0.000000221 26 1 0.000001340 0.000001042 0.000001312 27 1 0.000000365 0.000000308 -0.000000099 28 1 0.000000206 -0.000000419 0.000000700 29 1 -0.000000403 0.000000204 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066978 RMS 0.000015227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028968 RMS 0.000006680 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 --- 0.00383 0.00486 0.00590 0.00773 0.00888 Eigenvalues --- 0.01363 0.01389 0.01684 0.01791 0.01869 Eigenvalues --- 0.02115 0.02348 0.02483 0.02648 0.02695 Eigenvalues --- 0.02883 0.02998 0.04083 0.04646 0.04805 Eigenvalues --- 0.04908 0.05194 0.06159 0.07100 0.07705 Eigenvalues --- 0.08024 0.09081 0.09143 0.09153 0.09226 Eigenvalues --- 0.10490 0.10676 0.10835 0.11130 0.11812 Eigenvalues --- 0.11920 0.12393 0.12937 0.13538 0.15722 Eigenvalues --- 0.17918 0.18755 0.18961 0.19032 0.19344 Eigenvalues --- 0.19892 0.21000 0.21971 0.24054 0.24834 Eigenvalues --- 0.25693 0.27757 0.28047 0.28913 0.30588 Eigenvalues --- 0.30714 0.30907 0.32183 0.32749 0.32764 Eigenvalues --- 0.32892 0.33597 0.33795 0.34241 0.34438 Eigenvalues --- 0.34520 0.34855 0.35138 0.35970 0.36316 Eigenvalues --- 0.36533 0.36885 0.37310 0.37724 0.39014 Eigenvalues --- 0.41528 0.43731 0.46277 0.47641 0.50505 Eigenvalues --- 0.53666 Angle between quadratic step and forces= 67.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00104707 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67628 0.00000 0.00000 0.00000 0.00000 2.67629 R2 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R3 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 R4 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 R5 2.58801 -0.00000 0.00000 0.00000 0.00000 2.58801 R6 2.63589 -0.00000 0.00000 -0.00002 -0.00002 2.63587 R7 2.65250 -0.00000 0.00000 -0.00002 -0.00002 2.65248 R8 2.64763 0.00001 0.00000 0.00001 0.00001 2.64764 R9 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R10 2.64507 0.00001 0.00000 0.00006 0.00006 2.64514 R11 2.04950 -0.00001 0.00000 -0.00003 -0.00003 2.04947 R12 2.66513 -0.00000 0.00000 0.00004 0.00004 2.66517 R13 2.68533 -0.00002 0.00000 -0.00021 -0.00021 2.68512 R14 2.61780 0.00000 0.00000 0.00001 0.00001 2.61782 R15 2.05255 -0.00000 0.00000 -0.00002 -0.00002 2.05253 R16 2.05183 -0.00000 0.00000 0.00000 0.00000 2.05183 R17 2.77702 -0.00001 0.00000 -0.00008 -0.00008 2.77694 R18 2.75841 0.00001 0.00000 -0.00005 -0.00005 2.75836 R19 2.06567 0.00001 0.00000 0.00001 0.00001 2.06567 R20 2.88466 -0.00003 0.00000 -0.00014 -0.00014 2.88452 R21 2.08932 0.00001 0.00000 0.00004 0.00004 2.08936 R22 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R23 2.08377 0.00000 0.00000 0.00001 0.00001 2.08379 R24 2.68529 -0.00002 0.00000 -0.00003 -0.00003 2.68527 R25 2.68419 -0.00001 0.00000 -0.00004 -0.00004 2.68415 R26 2.88884 -0.00003 0.00000 -0.00009 -0.00009 2.88874 R27 2.06798 0.00000 0.00000 0.00001 0.00001 2.06799 R28 2.08333 0.00000 0.00000 0.00002 0.00002 2.08334 R29 2.07004 0.00001 0.00000 0.00002 0.00002 2.07006 R30 2.09109 0.00001 0.00000 0.00004 0.00004 2.09113 A1 1.85076 0.00000 0.00000 0.00000 0.00000 1.85076 A2 1.94914 -0.00000 0.00000 -0.00001 -0.00001 1.94914 A3 1.94910 -0.00000 0.00000 -0.00000 -0.00000 1.94910 A4 1.90600 0.00000 0.00000 0.00001 0.00001 1.90600 A5 1.90602 0.00000 0.00000 -0.00000 -0.00000 1.90602 A6 1.90165 0.00000 0.00000 -0.00000 -0.00000 1.90165 A7 2.05758 0.00001 0.00000 0.00000 0.00000 2.05759 A8 2.18464 0.00000 0.00000 0.00003 0.00003 2.18468 A9 2.02177 -0.00000 0.00000 0.00002 0.00002 2.02179 A10 2.07675 -0.00000 0.00000 -0.00005 -0.00005 2.07670 A11 2.09659 0.00000 0.00000 0.00003 0.00003 2.09661 A12 2.11304 0.00000 0.00000 0.00001 0.00001 2.11305 A13 2.07349 -0.00000 0.00000 -0.00004 -0.00004 2.07345 A14 2.12039 -0.00000 0.00000 0.00003 0.00003 2.12042 A15 2.06200 -0.00001 0.00000 -0.00006 -0.00006 2.06194 A16 2.10077 0.00001 0.00000 0.00003 0.00003 2.10080 A17 2.05063 -0.00000 0.00000 -0.00007 -0.00007 2.05056 A18 2.15005 0.00002 0.00000 -0.00007 -0.00007 2.14998 A19 2.08198 -0.00002 0.00000 0.00014 0.00014 2.08212 A20 2.11842 -0.00000 0.00000 0.00000 0.00000 2.11842 A21 2.08430 0.00000 0.00000 0.00010 0.00010 2.08441 A22 2.08017 -0.00000 0.00000 -0.00011 -0.00011 2.08006 A23 2.10338 0.00001 0.00000 0.00006 0.00006 2.10344 A24 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A25 2.11051 -0.00000 0.00000 -0.00006 -0.00006 2.11044 A26 2.02692 -0.00000 0.00000 0.00040 0.00040 2.02732 A27 2.04845 0.00003 0.00000 0.00034 0.00034 2.04879 A28 1.93441 -0.00001 0.00000 0.00007 0.00007 1.93448 A29 1.91459 -0.00001 0.00000 0.00009 0.00009 1.91468 A30 1.91633 0.00001 0.00000 0.00011 0.00011 1.91644 A31 1.93577 -0.00000 0.00000 -0.00004 -0.00004 1.93573 A32 1.91113 0.00000 0.00000 0.00011 0.00011 1.91124 A33 1.87953 -0.00000 0.00000 -0.00015 -0.00015 1.87938 A34 1.90603 -0.00000 0.00000 -0.00013 -0.00013 1.90590 A35 1.92926 0.00000 0.00000 -0.00000 -0.00000 1.92926 A36 1.91081 0.00001 0.00000 0.00012 0.00012 1.91093 A37 1.94312 -0.00000 0.00000 -0.00009 -0.00009 1.94304 A38 1.89947 -0.00000 0.00000 -0.00002 -0.00002 1.89946 A39 1.85856 -0.00000 0.00000 0.00001 0.00001 1.85856 A40 1.92170 -0.00000 0.00000 -0.00003 -0.00003 1.92168 A41 1.93008 0.00001 0.00000 -0.00004 -0.00004 1.93004 A42 1.94804 -0.00000 0.00000 0.00009 0.00009 1.94813 A43 1.85822 -0.00000 0.00000 0.00001 0.00001 1.85824 A44 1.92222 0.00000 0.00000 -0.00005 -0.00005 1.92217 A45 1.92738 0.00000 0.00000 -0.00001 -0.00001 1.92736 A46 1.90823 0.00000 0.00000 -0.00000 -0.00000 1.90823 A47 1.89879 -0.00000 0.00000 -0.00004 -0.00004 1.89875 A48 1.91125 0.00001 0.00000 0.00014 0.00014 1.91139 A49 1.90305 0.00000 0.00000 0.00010 0.00010 1.90314 A50 1.95730 -0.00000 0.00000 -0.00006 -0.00006 1.95724 A51 1.90729 -0.00000 0.00000 -0.00014 -0.00014 1.90715 A52 1.89971 -0.00000 0.00000 0.00011 0.00011 1.89981 A53 1.88461 -0.00000 0.00000 -0.00015 -0.00015 1.88447 D1 3.14108 0.00000 0.00000 0.00020 0.00020 3.14128 D2 -1.06766 0.00000 0.00000 0.00020 0.00020 -1.06746 D3 1.06664 0.00000 0.00000 0.00020 0.00020 1.06684 D4 -0.00634 -0.00000 0.00000 -0.00024 -0.00024 -0.00657 D5 -3.14140 -0.00000 0.00000 -0.00030 -0.00030 3.14148 D6 3.13472 -0.00000 0.00000 -0.00001 -0.00001 3.13471 D7 0.00594 0.00000 0.00000 0.00005 0.00005 0.00599 D8 -0.01359 0.00000 0.00000 0.00006 0.00006 -0.01353 D9 3.14081 0.00000 0.00000 0.00012 0.00012 3.14093 D10 3.13173 0.00000 0.00000 0.00002 0.00002 3.13175 D11 0.01119 0.00000 0.00000 -0.00003 -0.00003 0.01117 D12 -0.00376 -0.00000 0.00000 -0.00004 -0.00004 -0.00380 D13 -3.12430 -0.00000 0.00000 -0.00009 -0.00009 -3.12438 D14 0.01808 0.00000 0.00000 0.00003 0.00003 0.01811 D15 -3.11640 0.00000 0.00000 0.00019 0.00019 -3.11621 D16 -3.13603 -0.00000 0.00000 -0.00003 -0.00003 -3.13606 D17 0.01267 0.00000 0.00000 0.00013 0.00013 0.01280 D18 -0.00482 -0.00000 0.00000 -0.00014 -0.00014 -0.00496 D19 3.10148 0.00000 0.00000 -0.00011 -0.00011 3.10138 D20 3.12950 -0.00000 0.00000 -0.00030 -0.00030 3.12921 D21 -0.04738 -0.00000 0.00000 -0.00026 -0.00026 -0.04764 D22 -0.01282 0.00000 0.00000 0.00016 0.00016 -0.01266 D23 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D24 -3.12055 -0.00000 0.00000 0.00013 0.00013 -3.12042 D25 -0.00531 -0.00000 0.00000 0.00008 0.00008 -0.00523 D26 2.15070 0.00001 0.00000 0.00193 0.00193 2.15262 D27 -0.19556 0.00000 0.00000 0.00093 0.00093 -0.19464 D28 -1.02679 0.00001 0.00000 0.00196 0.00196 -1.02483 D29 2.91014 0.00001 0.00000 0.00095 0.00095 2.91109 D30 0.01728 -0.00000 0.00000 -0.00007 -0.00007 0.01721 D31 3.13730 -0.00000 0.00000 -0.00002 -0.00002 3.13728 D32 -3.09802 -0.00000 0.00000 -0.00002 -0.00002 -3.09804 D33 0.02201 -0.00000 0.00000 0.00003 0.00003 0.02203 D34 0.81468 -0.00002 0.00000 -0.00109 -0.00109 0.81359 D35 2.91567 -0.00001 0.00000 -0.00083 -0.00083 2.91483 D36 -1.25938 -0.00001 0.00000 -0.00094 -0.00094 -1.26032 D37 -3.07269 0.00000 0.00000 -0.00005 -0.00005 -3.07273 D38 -0.97170 0.00001 0.00000 0.00021 0.00021 -0.97148 D39 1.13644 0.00001 0.00000 0.00010 0.00010 1.13654 D40 -2.92700 -0.00000 0.00000 0.00062 0.00062 -2.92639 D41 -0.84093 0.00000 0.00000 0.00058 0.00058 -0.84034 D42 1.24538 -0.00000 0.00000 0.00043 0.00043 1.24581 D43 0.97049 -0.00001 0.00000 -0.00047 -0.00047 0.97002 D44 3.05657 -0.00000 0.00000 -0.00050 -0.00050 3.05606 D45 -1.14031 -0.00001 0.00000 -0.00066 -0.00066 -1.14097 D46 3.05388 0.00000 0.00000 0.00007 0.00007 3.05395 D47 -1.13703 0.00000 0.00000 0.00013 0.00013 -1.13690 D48 0.99189 0.00000 0.00000 0.00012 0.00012 0.99201 D49 -1.12622 0.00000 0.00000 0.00032 0.00032 -1.12590 D50 0.96606 0.00000 0.00000 0.00037 0.00037 0.96643 D51 3.09498 0.00000 0.00000 0.00036 0.00036 3.09534 D52 0.92788 -0.00000 0.00000 0.00013 0.00013 0.92801 D53 3.02015 -0.00000 0.00000 0.00019 0.00019 3.02034 D54 -1.13411 -0.00000 0.00000 0.00018 0.00018 -1.13393 D55 -1.02021 -0.00000 0.00000 -0.00016 -0.00016 -1.02037 D56 -3.12430 -0.00000 0.00000 -0.00012 -0.00012 -3.12442 D57 1.10239 0.00000 0.00000 -0.00009 -0.00009 1.10231 D58 1.02502 -0.00000 0.00000 -0.00002 -0.00002 1.02500 D59 3.12945 0.00000 0.00000 0.00003 0.00003 3.12947 D60 -1.09798 -0.00000 0.00000 -0.00004 -0.00004 -1.09802 D61 -0.99900 0.00000 0.00000 0.00033 0.00033 -0.99866 D62 -3.08246 -0.00001 0.00000 0.00022 0.00022 -3.08224 D63 1.14636 0.00000 0.00000 0.00042 0.00042 1.14677 D64 -3.06248 0.00000 0.00000 0.00027 0.00027 -3.06221 D65 1.13724 -0.00001 0.00000 0.00016 0.00016 1.13740 D66 -0.91712 0.00000 0.00000 0.00035 0.00035 -0.91677 D67 1.13207 0.00000 0.00000 0.00033 0.00033 1.13239 D68 -0.95140 -0.00001 0.00000 0.00021 0.00021 -0.95119 D69 -3.00577 0.00000 0.00000 0.00041 0.00041 -3.00536 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004518 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-6.487500D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4162 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0988 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3695 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4036 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0843 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3997 -DE/DX = 0.0 ! ! R11 R(5,25) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4103 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4209 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3853 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0861 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4695 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4597 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0931 -DE/DX = 0.0 ! ! R20 R(12,14) 1.5264 -DE/DX = 0.0 ! ! R21 R(12,24) 1.1056 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0943 -DE/DX = 0.0 ! ! R23 R(14,16) 1.1027 -DE/DX = 0.0 ! ! R24 R(14,17) 1.421 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4204 -DE/DX = 0.0 ! ! R26 R(18,19) 1.5287 -DE/DX = 0.0 ! ! R27 R(18,22) 1.0943 -DE/DX = 0.0 ! ! R28 R(18,23) 1.1025 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0954 -DE/DX = 0.0 ! ! R30 R(19,21) 1.1066 -DE/DX = 0.0 ! ! A1 A(2,1,27) 106.0407 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.6774 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.6751 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.2059 -DE/DX = 0.0 ! ! A5 A(27,1,29) 109.2066 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.9565 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8911 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1728 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8402 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.9861 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.1271 -DE/DX = 0.0 ! ! A12 A(3,4,26) 121.0691 -DE/DX = 0.0 ! ! A13 A(5,4,26) 118.7998 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.4911 -DE/DX = 0.0 ! ! A15 A(4,5,25) 118.1405 -DE/DX = 0.0 ! ! A16 A(6,5,25) 120.3671 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.4886 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.1846 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.2965 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.3764 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4277 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.1788 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.5184 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5509 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9195 -DE/DX = 0.0 ! ! A26 A(6,11,12) 116.1567 -DE/DX = 0.0 ! ! A27 A(6,11,19) 117.387 -DE/DX = 0.0 ! ! A28 A(12,11,19) 110.8376 -DE/DX = 0.0 ! ! A29 A(11,12,13) 109.703 -DE/DX = 0.0 ! ! A30 A(11,12,14) 109.804 -DE/DX = 0.0 ! ! A31 A(11,12,24) 110.9093 -DE/DX = 0.0 ! ! A32 A(13,12,14) 109.5061 -DE/DX = 0.0 ! ! A33 A(13,12,24) 107.6806 -DE/DX = 0.0 ! ! A34 A(14,12,24) 109.2002 -DE/DX = 0.0 ! ! A35 A(12,14,15) 110.5382 -DE/DX = 0.0 ! ! A36 A(12,14,16) 109.4882 -DE/DX = 0.0 ! ! A37 A(12,14,17) 111.3277 -DE/DX = 0.0 ! ! A38 A(15,14,16) 108.8308 -DE/DX = 0.0 ! ! A39 A(15,14,17) 106.4878 -DE/DX = 0.0 ! ! A40 A(16,14,17) 110.1039 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.5833 -DE/DX = 0.0 ! ! A42 A(17,18,19) 111.6196 -DE/DX = 0.0 ! ! A43 A(17,18,22) 106.4692 -DE/DX = 0.0 ! ! A44 A(17,18,23) 110.132 -DE/DX = 0.0 ! ! A45 A(19,18,22) 110.4298 -DE/DX = 0.0 ! ! A46 A(19,18,23) 109.3334 -DE/DX = 0.0 ! ! A47 A(22,18,23) 108.7906 -DE/DX = 0.0 ! ! A48 A(11,19,18) 109.5143 -DE/DX = 0.0 ! ! A49 A(11,19,20) 109.0421 -DE/DX = 0.0 ! ! A50 A(11,19,21) 112.1417 -DE/DX = 0.0 ! ! A51 A(18,19,20) 109.2715 -DE/DX = 0.0 ! ! A52 A(18,19,21) 108.8512 -DE/DX = 0.0 ! ! A53 A(20,19,21) 107.9719 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) 179.9821 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) -61.1609 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 61.1255 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.3767 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.9937 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.6059 -DE/DX = 0.0 ! ! D7 D(2,3,4,26) 0.3433 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.7753 -DE/DX = 0.0 ! ! D9 D(8,3,4,26) 179.9622 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.4359 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.6399 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.218 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.014 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.0377 -DE/DX = 0.0 ! ! D15 D(3,4,5,25) -178.546 -DE/DX = 0.0 ! ! D16 D(26,4,5,6) -179.6831 -DE/DX = 0.0 ! ! D17 D(26,4,5,25) 0.7332 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.2841 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.6958 -DE/DX = 0.0 ! ! D20 D(25,5,6,7) 179.2904 -DE/DX = 0.0 ! ! D21 D(25,5,6,11) -2.7297 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.7253 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 177.7615 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.7867 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2999 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 123.3363 -DE/DX = 0.0 ! ! D27 D(5,6,11,19) -11.1519 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -58.7185 -DE/DX = 0.0 ! ! D29 D(7,6,11,19) 166.7933 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.9858 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 179.753 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -177.5047 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 1.2625 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 46.615 -DE/DX = 0.0 ! ! D35 D(6,11,12,14) 167.0077 -DE/DX = 0.0 ! ! D36 D(6,11,12,24) -72.2112 -DE/DX = 0.0 ! ! D37 D(19,11,12,13) -176.0545 -DE/DX = 0.0 ! ! D38 D(19,11,12,14) -55.6618 -DE/DX = 0.0 ! ! D39 D(19,11,12,24) 65.1192 -DE/DX = 0.0 ! ! D40 D(6,11,19,18) -167.6695 -DE/DX = 0.0 ! ! D41 D(6,11,19,20) -48.1481 -DE/DX = 0.0 ! ! D42 D(6,11,19,21) 71.3796 -DE/DX = 0.0 ! ! D43 D(12,11,19,18) 55.578 -DE/DX = 0.0 ! ! D44 D(12,11,19,20) 175.0995 -DE/DX = 0.0 ! ! D45 D(12,11,19,21) -65.3728 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) 174.9786 -DE/DX = 0.0 ! ! D47 D(11,12,14,16) -65.1396 -DE/DX = 0.0 ! ! D48 D(11,12,14,17) 56.8381 -DE/DX = 0.0 ! ! D49 D(13,12,14,15) -64.5095 -DE/DX = 0.0 ! ! D50 D(13,12,14,16) 55.3723 -DE/DX = 0.0 ! ! D51 D(13,12,14,17) 177.3501 -DE/DX = 0.0 ! ! D52 D(24,12,14,15) 53.1711 -DE/DX = 0.0 ! ! D53 D(24,12,14,16) 173.0529 -DE/DX = 0.0 ! ! D54 D(24,12,14,17) -64.9694 -DE/DX = 0.0 ! ! D55 D(12,14,17,18) -58.4628 -DE/DX = 0.0 ! ! D56 D(15,14,17,18) -179.0161 -DE/DX = 0.0 ! ! D57 D(16,14,17,18) 63.1575 -DE/DX = 0.0 ! ! D58 D(14,17,18,19) 58.728 -DE/DX = 0.0 ! ! D59 D(14,17,18,22) 179.3055 -DE/DX = 0.0 ! ! D60 D(14,17,18,23) -62.9117 -DE/DX = 0.0 ! ! D61 D(17,18,19,11) -57.2192 -DE/DX = 0.0 ! ! D62 D(17,18,19,20) -176.5995 -DE/DX = 0.0 ! ! D63 D(17,18,19,21) 65.7053 -DE/DX = 0.0 ! ! D64 D(22,18,19,11) -175.4515 -DE/DX = 0.0 ! ! D65 D(22,18,19,20) 65.1681 -DE/DX = 0.0 ! ! D66 D(22,18,19,21) -52.527 -DE/DX = 0.0 ! ! D67 D(23,18,19,11) 64.8813 -DE/DX = 0.0 ! ! D68 D(23,18,19,20) -54.4991 -DE/DX = 0.0 ! ! D69 D(23,18,19,21) -172.1943 -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 0.558244D+00 0.141891D+01 0.473299D+01 x -0.113115D+00 -0.287511D+00 -0.959032D+00 y -0.476300D-01 -0.121063D+00 -0.403824D+00 z -0.544585D+00 -0.138420D+01 -0.461718D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129636D+03 0.192100D+02 0.213740D+02 aniso 0.946419D+02 0.140245D+02 0.156043D+02 xx 0.162855D+03 0.241326D+02 0.268511D+02 yx -0.169382D+01 -0.250998D+00 -0.279272D+00 yy 0.787125D+02 0.116640D+02 0.129779D+02 zx 0.305766D+02 0.453098D+01 0.504140D+01 zy 0.654592D+01 0.970006D+00 0.107928D+01 zz 0.147340D+03 0.218335D+02 0.242931D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00928936 -0.01151580 0.03289181 8 -0.54568812 0.17471131 -2.57858457 6 1.44069703 0.32550093 -4.23065469 6 3.98666642 0.32438887 -3.54805686 6 5.86201744 0.47203476 -5.41117781 6 5.24847253 0.66384825 -7.97694793 6 2.66349532 0.69211767 -8.62503112 6 0.79810268 0.50765531 -6.79768907 1 -1.18808453 0.53837925 -7.31161289 1 2.11953267 0.90880116 -10.59228820 7 7.09139884 0.90739697 -9.91480703 6 7.02781476 -1.02048864 -11.91256535 1 5.08450736 -1.28902096 -12.55942034 6 8.67378718 -0.18503181 -14.12932627 1 8.77833261 -1.67656877 -15.55793981 1 7.85455869 1.52251548 -14.99838565 8 11.19637533 0.29768868 -13.34553780 6 11.24804317 2.19339891 -11.44593407 6 9.68611351 1.43060814 -9.13857699 1 9.68154683 2.98539228 -7.77194624 1 10.58616179 -0.22417884 -8.23069567 1 13.23286642 2.44524902 -10.92287518 1 10.52123741 3.99135626 -12.20708950 1 7.71862924 -2.85816964 -11.19775994 1 7.82244407 0.42117702 -4.81570575 1 4.55483874 0.18792896 -1.58407210 1 -1.81214512 -0.10786878 0.99737552 1 1.10214755 -1.72338870 0.46457113 1 1.05632026 1.64693966 0.71458898 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.558244D+00 0.141891D+01 0.473299D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.558244D+00 0.141891D+01 0.473299D+01 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 0.129636D+03 0.192100D+02 0.213740D+02 aniso 0.946419D+02 0.140245D+02 0.156043D+02 xx 0.150130D+03 0.222469D+02 0.247530D+02 yx 0.500422D+01 0.741548D+00 0.825084D+00 yy 0.781808D+02 0.115852D+02 0.128903D+02 zx -0.307751D+02 -0.456041D+01 -0.507414D+01 zy -0.677065D+00 -0.100331D+00 -0.111633D+00 zz 0.160597D+03 0.237979D+02 0.264788D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C11H15N1O2\BESSELMAN\20-Nov- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C11H15O2N 4-morpholinoanisole\\0,1\C,0.0012333785,0.0045433622 ,-0.0184957121\O,-0.0054646978,0.02683754,1.3975408057\C,1.2016814996, 0.0127292024,2.044204401\C,2.447752829,-0.0292940554,1.418783923\C,3.6 199789503,-0.0317017934,2.1861619047\C,3.5780574351,-0.0141453206,3.58 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LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 1 hours 1 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 20 07:02:09 2020.